diff --git "a/mol2mol/force.extxyz" "b/mol2mol/force.extxyz" new file mode 100644--- /dev/null +++ "b/mol2mol/force.extxyz" @@ -0,0 +1,80808 @@ +42 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2,4-trimethylbenzene perturbation=0.1 energy=-252.56104065 stress="0.0002244889204664645 2.412892529956957e-05 -7.1616386427300945e-06 2.412892529956957e-05 0.00014848087714650044 2.2863034901676182e-05 -7.1616386427300945e-06 2.2863034901676182e-05 0.000316502415162442" free_energy=-252.56104065 pbc="T T T" +C 10.25641140 10.70637040 11.76451380 0.37923444 0.56452328 -0.11008396 +C 9.76400740 9.42269520 12.02058800 -0.31755256 -0.33187239 0.04377339 +C 12.56296140 9.88296040 11.94512860 0.14913262 -0.03336511 0.01557388 +C 11.64693920 10.91276760 11.73224780 -0.39536044 0.05221554 -0.02086687 +C 10.67294160 8.38598320 12.22349540 0.58505130 -0.25390724 0.07551896 +C 12.05935560 8.60453860 12.18796380 -0.41688151 -0.22074024 0.03756808 +C 9.31850820 11.85554120 11.51091440 0.01001819 -0.11172263 -0.00616016 +C 8.28810260 9.15264800 12.06420900 -0.17591217 0.10645115 -0.07496455 +C 14.04233980 10.14594360 11.94361900 -0.00499962 0.05975014 -0.18407680 +C 10.00672260 9.61110680 8.16632920 -0.26256741 -0.03200052 -0.00968889 +C 8.83238000 8.83697660 8.34952620 0.13208624 0.55827946 -0.12697663 +C 8.65257640 11.61938320 7.77258540 -0.53722877 0.18821427 -0.05723380 +C 9.88071920 10.98024680 7.87986420 0.45023709 -0.45703278 0.09579595 +C 7.59462880 9.48465240 8.23439660 0.05520803 -0.04586025 0.01559998 +C 7.49495240 10.84658640 7.95494800 0.09927995 0.15938350 -0.03431595 +C 11.36120020 8.97334300 8.29707380 -0.05326811 0.33915937 0.07539879 +C 8.91288460 7.38199200 8.67153200 0.01748454 -0.01171634 0.02918197 +C 8.56995400 13.09271800 7.45445120 -0.03773914 -0.29459109 0.05421402 +H 12.01740620 11.91878760 11.52903320 0.04024197 0.10645029 -0.02191196 +H 10.30256340 7.37379000 12.42036640 -0.01633584 0.06976117 -0.01812370 +H 12.74401720 7.76811700 12.35109480 0.00245077 -0.00207164 0.00188451 +H 9.86224980 12.79327880 11.36138120 0.10120826 0.10419046 -0.02275969 +H 8.70673160 11.67703980 10.61486800 -0.04584108 -0.03082294 -0.06377282 +H 8.62169460 12.00214700 12.34749460 -0.07510992 0.00063782 0.09568874 +H 7.78440440 9.76279100 12.83011540 -0.00609783 0.04087422 0.03759700 +H 7.80344300 9.39728520 11.10352100 0.03827037 0.00312839 0.01855825 +H 8.07401160 8.10205260 12.28784280 0.02782911 -0.11901386 0.01563131 +H 14.29142000 11.05465060 11.37986560 0.00009495 0.04540332 -0.04113563 +H 14.42167820 10.28472740 12.96040200 0.07501086 0.03154762 0.26636127 +H 14.60233140 9.31196500 11.50497220 0.04854627 -0.11092342 -0.06207291 +H 10.79743260 11.55966300 7.75303660 0.07932744 0.08035893 -0.01632488 +H 6.68377280 8.90268980 8.37511100 -0.11522850 -0.07653501 0.02106189 +H 6.51228160 11.32286880 7.88278220 0.02576451 -0.04612701 0.00220844 +H 12.15993320 9.69126280 8.07064520 0.03282640 0.01718679 -0.00886942 +H 11.52369660 8.60681500 9.31852800 0.02831264 -0.05871047 0.15269604 +H 11.47070160 8.11774160 7.62748960 0.03367822 -0.24554479 -0.19936718 +H 9.41981780 6.82067820 7.88121580 0.13380202 -0.14750748 -0.20739392 +H 9.48353380 7.20783000 9.58925140 0.13663885 -0.03190120 0.22598602 +H 7.92185260 6.94845100 8.80449560 -0.27079747 -0.10933662 0.03499074 +H 9.35762940 13.65001200 7.96464940 0.21408597 0.15285648 0.12499283 +H 8.68635460 13.27407580 6.37993780 0.02185271 0.02563607 -0.20349717 +H 7.60778540 13.51398640 7.75709000 -0.18675335 0.06529476 0.04931484 +42 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2,4-trimethylbenzene perturbation=0.1 energy=-252.46203272 stress="0.00033185370644998993 -4.0657964393135154e-05 5.135703450654172e-05 -4.0657964393135154e-05 0.00016618559810656304 8.050995647133587e-05 5.135703450654172e-05 8.050995647133587e-05 0.0003297434085239649" free_energy=-252.46203272 pbc="T T T" +C 10.22012700 10.80574700 11.93433720 0.35929472 0.60390654 -0.18978451 +C 9.72534920 9.55004040 12.30046280 -0.17690431 -0.54238910 0.12872442 +C 12.52117600 9.95641660 12.05960700 -0.14898726 0.18820607 -0.04738781 +C 11.60910560 10.99814500 11.81897960 -0.29372437 -0.74270977 0.21996998 +C 10.63697700 8.50624300 12.52947200 0.18060103 0.32921866 -0.09034211 +C 12.01649820 8.69737480 12.40991580 -0.57486546 0.51252440 -0.09232070 +C 9.28463000 11.95263560 11.64513760 0.02544171 -0.24775475 0.08769388 +C 8.24081640 9.31197780 12.44327380 0.27709903 0.10205516 0.16274654 +C 13.99823720 10.19909380 11.97165480 0.24927876 0.04004972 0.09254572 +C 8.09954920 10.13357200 8.18333600 -0.06534624 0.13589833 -0.07621822 +C 8.72323320 11.05196400 7.30213400 -0.25298920 0.03133396 0.14345204 +C 10.16783120 8.82062960 8.29841160 -0.22179289 0.05079387 0.06624145 +C 8.82901980 9.04096060 8.66260240 0.29325316 0.23911418 -0.28183729 +C 10.05357420 10.82779100 6.93665460 -0.20768913 -0.13385846 0.17630907 +C 10.76513720 9.73500800 7.42438980 -0.01504516 -0.13444753 0.10308806 +C 6.66364560 10.33046500 8.60719560 0.32424022 0.05579703 -0.18037102 +C 7.96879220 12.25339620 6.78237600 0.18283942 -0.48435760 -0.31985022 +C 10.91599540 7.63004220 8.82202180 0.10644110 -0.10278963 -0.10486924 +H 11.98137500 11.97436420 11.53674700 0.13697256 0.34389908 -0.10969157 +H 10.26043480 7.52645520 12.80332580 -0.12954347 -0.26254960 0.07682476 +H 12.69112000 7.87655420 12.58746460 0.34182901 -0.40878831 0.09104694 +H 9.83212240 12.87519000 11.44201240 0.11839645 0.16037916 -0.04242202 +H 8.65784200 11.73208660 10.77141600 -0.09145372 -0.02730298 -0.14478931 +H 8.60236700 12.13826540 12.48569880 -0.07347049 0.03071553 0.08839710 +H 7.81307540 9.93028880 13.24832020 -0.02655097 0.03965409 0.01813766 +H 7.70130800 9.56920360 11.52711440 -0.11707067 0.06028696 -0.20330227 +H 8.02825280 8.26690320 12.68445160 -0.01961673 -0.17087723 0.01606061 +H 14.23453180 11.08211960 11.36474560 -0.01996937 0.06569969 -0.05321556 +H 14.44080640 10.36813240 12.97003920 -0.05546528 -0.01277311 -0.03229901 +H 14.52730400 9.34214360 11.53525420 0.02755421 -0.09335387 -0.04223345 +H 8.34540720 8.34788360 9.34351320 -0.11089881 -0.20031850 0.18872173 +H 10.53793880 11.52342680 6.26205180 0.15929044 0.22682552 -0.20781441 +H 11.80243180 9.58796920 7.12834160 0.15443761 -0.00169323 -0.04569444 +H 6.33791640 9.53474220 9.27616700 -0.09580443 -0.21311320 0.18616969 +H 6.52370580 11.28835260 9.12095540 -0.02616950 0.18545841 0.12815407 +H 5.98887460 10.34629060 7.74326960 -0.11897406 -0.01910528 -0.15340926 +H 7.07652660 11.95193280 6.20849160 -0.01873155 0.00343092 0.02859011 +H 7.62499780 12.89886020 7.58722440 -0.14853399 0.26639025 0.35808241 +H 8.60104900 12.84730160 6.11459380 0.07531970 0.10033922 -0.06322040 +H 10.52084800 7.29214420 9.78381820 -0.10466156 -0.02133823 0.15590587 +H 10.85769740 6.77913560 8.12336480 -0.01619425 -0.00408189 -0.03397238 +H 11.97890940 7.85434820 8.96918780 0.11816371 0.05162554 -0.00181691 +42 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2,4-trimethylbenzene perturbation=0.1 energy=-252.49423062 stress="0.00026864670499628356 -8.435627398714317e-05 4.5997325789963244e-05 -8.435627398714317e-05 0.00023829390907562046 2.6151598678976308e-05 4.5997325789963244e-05 2.6151598678976308e-05 0.0003555858964634819" free_energy=-252.49423062 pbc="T T T" +C 10.25513400 10.77680500 11.90705680 0.44542375 -0.41620988 -0.01712592 +C 9.77071860 9.44103920 11.88824240 -0.01900979 0.51238667 0.02151936 +C 12.56208480 9.92269960 11.77910600 -0.05933706 0.41389861 0.01522176 +C 11.64492360 10.98785840 11.85001260 -0.38842040 -0.54541229 -0.01046316 +C 10.68980820 8.39556380 11.79461400 -0.20944368 0.04235087 0.00730331 +C 12.05947200 8.62291360 11.74189400 0.01244422 0.14027537 -0.00920223 +C 9.31239940 11.93812580 11.97971840 0.07739628 0.05973105 -0.28071096 +C 8.29633920 9.17608480 11.97212300 -0.11843715 -0.05965359 0.01312004 +C 14.04021240 10.19488540 11.78975800 0.14148353 -0.08924867 -0.05582299 +C 9.87882920 10.67411280 7.95355260 0.17096429 -0.12925846 -0.06637820 +C 10.04300440 9.27602620 7.79807660 0.00247704 0.30369097 -0.00034071 +C 7.51472140 10.35994020 8.54020480 0.04548992 -0.45976742 -0.04009927 +C 8.62715040 11.17636300 8.32223020 0.19845079 0.21676552 -0.04469465 +C 8.93809940 8.45853320 8.01828560 -0.54859625 -0.23496669 0.12858761 +C 7.68328920 8.97386000 8.38171260 0.64539920 0.51323928 -0.13270603 +C 11.04730640 11.60139200 7.73027480 -0.28425419 -0.11345092 0.29202647 +C 11.37121240 8.69179600 7.41090560 -0.11955962 -0.05988554 0.37169343 +C 6.19135120 10.94564860 8.93240920 -0.06847514 0.07355855 0.01220824 +H 12.01390120 12.00758160 11.86535020 0.14703663 0.31035758 0.00594113 +H 10.31162000 7.37710700 11.76217880 -0.05333852 -0.22591253 -0.00807326 +H 12.74339740 7.78377020 11.67656520 0.19177791 -0.22945129 -0.02319360 +H 9.85826740 12.88829220 12.01766340 0.02669664 0.07446175 0.01080208 +H 8.65497180 11.96218600 11.09502060 -0.02497409 0.00726948 0.01044494 +H 8.66398780 11.88215300 12.85652660 -0.19353438 -0.01537172 0.25499093 +H 7.87605260 9.48709520 12.94326340 0.03830096 0.02058593 0.03032719 +H 7.73829000 9.72192340 11.19794400 0.02086595 0.02636847 -0.02843407 +H 8.07513220 8.11028500 11.84152400 -0.00045988 -0.09057225 -0.00069492 +H 14.29315800 11.12369500 11.26178180 -0.02119577 0.06631341 -0.05651430 +H 14.41807180 10.30289540 12.81799640 0.00221147 -0.00303467 0.07970980 +H 14.60832760 9.37574360 11.32395100 -0.01694060 -0.00159727 -0.00353025 +H 8.52553820 12.26010780 8.44959320 -0.02985973 -0.01616754 -0.00612944 +H 9.04566140 7.37367840 7.91508120 0.03739584 0.03645479 -0.01824522 +H 6.84839980 8.30922280 8.55169680 -0.29400732 -0.27942445 0.06158125 +H 10.74909120 12.64408720 7.86235640 -0.04383062 0.20145028 0.02087290 +H 11.86144160 11.39272180 8.43764020 0.08900922 -0.04431400 0.09598470 +H 11.46238680 11.49220360 6.72727860 0.12655349 -0.04169936 -0.32148828 +H 11.72627000 9.09293140 6.46255020 0.14928031 0.15571400 -0.35299583 +H 12.14052160 8.91661400 8.16562900 0.04704519 0.02695363 0.04168805 +H 11.30755680 7.60402660 7.31623360 -0.00569636 -0.15924856 -0.01851171 +H 6.31242240 11.78690640 9.62788300 0.01457659 0.07315428 0.05605994 +H 5.64602860 11.32979160 8.05847780 -0.04766705 0.03650927 -0.09121941 +H 5.54942860 10.20048980 9.41465520 -0.08324164 -0.09684266 0.05649129 +42 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2,4-trimethylbenzene perturbation=0.1 energy=-252.49036075 stress="0.0002401712301905036 3.840627756088151e-05 4.19162963234771e-05 3.840627756088151e-05 0.00010794711254346123 -1.926535414340756e-06 4.19162963234771e-05 -1.926535414340756e-06 0.00031307350481093733" free_energy=-252.49036075 pbc="T T T" +C 10.31816660 10.81061960 11.89181960 0.40161379 -0.01513303 -0.01366673 +C 9.82260640 9.49507000 11.92848840 -0.16365807 -0.35482515 0.04452506 +C 12.61715220 9.94546980 11.77008380 0.24182507 0.05786500 -0.03793205 +C 11.70836880 11.00300100 11.81362120 -0.36210665 0.12463822 0.00739046 +C 10.73163420 8.42556760 11.87009360 -0.01714152 0.42992497 -0.00212489 +C 12.10665640 8.64614260 11.79141480 -0.16318895 -0.07475756 0.00744162 +C 9.38965440 11.98840620 11.92188300 -0.18053806 -0.27625026 0.00687730 +C 8.33887400 9.22955600 12.03368140 0.42218874 -0.13853648 -0.46891544 +C 14.10435980 10.20780220 11.73173900 -0.28640717 -0.34085385 0.24663415 +C 7.97180860 9.90675500 8.30266600 0.24468352 0.24697108 -0.05396954 +C 8.77365240 8.75101160 8.23097460 0.12578891 0.03770117 -0.01231620 +C 9.95446300 11.32819420 7.96120860 -0.09095514 -0.21240584 0.01726168 +C 8.58253740 11.16662800 8.16521200 -0.22157730 -0.23149734 0.05135820 +C 10.15295420 8.91134100 8.02440280 -0.29972830 -0.22325375 0.05520057 +C 10.73052740 10.16664840 7.89181020 0.13812467 0.07905313 -0.01938141 +C 6.49118780 9.80463040 8.51162480 -0.20404111 0.14030502 0.05214633 +C 8.16949500 7.38250460 8.38088400 0.11711788 0.16141565 -0.07598291 +C 10.57031100 12.68979920 7.85394060 0.02857910 -0.06694805 0.13420024 +H 12.08376360 12.02799700 11.78690400 0.06208903 0.09679223 -0.00842583 +H 10.35001300 7.40820180 11.88160860 -0.08044759 -0.20720968 0.00650194 +H 12.78379880 7.79504080 11.74852980 0.12375307 -0.11754092 -0.01351326 +H 9.93571380 12.92925840 11.94231940 0.17393275 0.29060510 0.00180601 +H 8.73474040 11.98924160 11.03854000 -0.05522045 0.02577500 -0.10301828 +H 8.72703180 11.95584600 12.79881680 -0.04113357 0.02732644 0.07997049 +H 7.93431700 9.57902220 12.97809380 -0.20279688 0.17819220 0.48747136 +H 7.79169960 9.74816840 11.23758240 -0.09405510 0.07940823 -0.10975894 +H 8.12160300 8.15820160 11.94393080 0.00137973 -0.06913360 0.02389492 +H 14.34048100 11.11930520 11.19077020 0.08216072 0.37215127 -0.22074228 +H 14.50583600 10.31258160 12.75023480 0.03983979 0.04201167 0.09050778 +H 14.64095320 9.37725180 11.26404480 0.09512338 -0.13265410 -0.11263575 +H 7.94768140 12.05115560 8.21849400 -0.08960374 0.15595952 0.00442627 +H 10.77542500 8.01573980 7.97204340 0.07633474 -0.00439808 -0.00229212 +H 11.80546080 10.24549520 7.73477860 0.14085705 0.02512135 -0.00987243 +H 6.02880080 10.79317480 8.65495620 0.06336533 -0.02136254 -0.02129300 +H 5.98745160 9.32927780 7.65797580 -0.02152090 -0.06259703 -0.12133775 +H 6.23873640 9.19300060 9.38866920 0.00682233 -0.07027024 0.11103754 +H 7.74723120 7.23779680 9.38026600 -0.10693270 -0.01903275 0.26180626 +H 7.35142460 7.21595140 7.67122020 -0.14555928 -0.02003062 -0.14369766 +H 8.91642260 6.60234240 8.22129080 0.16034686 -0.15919090 -0.03044241 +H 9.86705820 13.42063760 7.45159480 -0.18086493 0.18568925 -0.09147261 +H 10.89302780 13.05078300 8.84035420 0.03956087 0.05219038 0.13988649 +H 11.45312020 12.67629240 7.21227900 0.22199008 0.00878489 -0.15755316 +42 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2,4-trimethylbenzene perturbation=0.1 energy=-252.41284889 stress="0.00023123711530318694 -2.4204435076974506e-05 -4.186559030333842e-05 -2.4204435076974506e-05 0.00023390529179790164 -2.429418173669558e-05 -4.186559030333842e-05 -2.429418173669558e-05 0.0002656726758298732" free_energy=-252.41284889 pbc="T T T" +C 10.21237340 10.89640780 12.70104960 -0.10491462 -0.46893857 0.05694376 +C 9.74340420 9.57794720 12.93971020 -0.42261426 0.53191909 -0.07590550 +C 12.51982260 10.04908720 12.61674440 -0.20928629 -0.19904495 0.05042848 +C 11.58349620 11.09295380 12.54834680 0.39196449 0.03388260 -0.03290732 +C 10.66589600 8.53749460 13.00873200 -0.24923885 -0.11775685 0.05914598 +C 12.02359160 8.75537720 12.85061780 0.54977667 0.32041937 -0.09408490 +C 9.25813220 12.04876360 12.58894120 0.06606428 -0.10912352 0.11926434 +C 8.26274980 9.31753720 13.08424600 0.34708668 -0.09544862 0.13586007 +C 13.99633740 10.30301140 12.46428740 -0.07116031 -0.21042745 0.07812534 +C 9.26191380 8.87860880 7.25820580 -0.17600591 -0.05172235 -0.31241573 +C 9.79737200 9.63480100 8.32183080 -0.03205125 0.12582823 -0.01416371 +C 8.33222340 10.91905560 6.25864420 -0.10156044 -0.34335720 -0.25621911 +C 8.54142640 9.52576520 6.24296720 0.29336991 0.50911160 0.62073381 +C 9.58652720 11.01893320 8.33620940 -0.16723286 -0.31499948 -0.34279276 +C 8.86572980 11.64968820 7.32002060 0.01280142 0.07727932 0.04515025 +C 9.46132680 7.38700480 7.20058000 -0.07082052 0.05175827 -0.01184418 +C 10.57870920 8.97204100 9.41055500 0.09700794 -0.11605055 0.08693678 +C 7.54294260 11.57678300 5.15164500 0.03049118 -0.22150460 0.15955989 +H 11.95095020 12.10382120 12.35852320 0.01038300 0.11143819 -0.02148636 +H 10.29982440 7.52600640 13.17856040 -0.03789791 -0.15469759 0.03193155 +H 12.72006420 7.91775760 12.89835140 0.05263018 -0.09033709 0.01057187 +H 9.79260340 12.98792860 12.43591480 0.11007235 0.20416156 -0.05186969 +H 8.56133640 11.91380480 11.75481100 -0.15270838 -0.03234631 -0.17926234 +H 8.64930080 12.15425980 13.49609700 -0.10320563 0.01489777 0.11099060 +H 7.82942640 9.88882020 13.91578840 -0.04313888 0.08219745 0.10272961 +H 7.70976860 9.60442340 12.18518940 -0.11030806 0.07601595 -0.24040873 +H 8.07237960 8.25652240 13.27475500 -0.04671087 -0.13037997 0.01163909 +H 14.19163780 11.21218560 11.89497880 0.03515278 0.25522246 -0.15540832 +H 14.48395120 10.42052620 13.44359680 0.01767663 0.00731636 0.08328209 +H 14.50052040 9.46936800 11.95363760 -0.02625676 -0.02025353 -0.00115251 +H 8.14101440 8.94002660 5.42840320 -0.17948438 -0.26185954 -0.35588952 +H 9.99593200 11.60395280 9.14887360 0.15216909 0.21241216 0.30148765 +H 8.71961060 12.73014960 7.35027200 -0.00821314 0.09861881 0.01889546 +H 8.98434340 6.94876800 6.31381180 -0.01449230 0.02395443 -0.02312362 +H 10.52650640 7.12275120 7.17434440 0.14844806 -0.02961443 -0.00429721 +H 9.04245440 6.88864040 8.08686540 -0.03668803 -0.03247478 0.08255875 +H 9.98587000 8.21930900 9.94766140 -0.10056497 -0.08485009 0.04117248 +H 11.45985080 8.44104280 9.02290580 0.08247906 -0.05325696 -0.08690463 +H 10.93206480 9.68895440 10.15395200 0.04573635 0.15671842 0.11946508 +H 7.92564260 11.29214040 4.16312440 0.05202617 -0.03016569 -0.09376208 +H 6.48439440 11.27508180 5.18333900 -0.03107649 -0.00430737 0.01341799 +H 7.58190220 12.66386040 5.22841120 0.00029488 0.27976543 0.01360729 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=0.1 energy=-179.75597785 stress="0.00033526657612304117 4.417116008387582e-07 2.5746955400836167e-05 4.417116008387582e-07 0.00028096075311299413 -7.660137366048876e-05 2.5746955400836167e-05 -7.660137366048876e-05 0.0003162674597929073" free_energy=-179.75597785 pbc="T T T" +C 9.25768200 10.76204580 8.78086140 -0.02410123 -0.17549241 -0.00447112 +C 8.79745800 9.42851460 8.65613260 -0.13195748 0.22750343 0.03050282 +C 11.58265800 9.97091940 8.80984160 0.21618310 -0.33197991 -0.00897931 +C 10.63689800 10.99744200 8.85149160 -0.19922869 0.20835337 0.00491611 +C 9.74186960 8.40257680 8.60494080 0.29825845 0.04943157 0.02213723 +C 11.11631080 8.65628920 8.68015660 -0.26542811 0.31357509 0.01274297 +C 8.28469520 11.90393860 8.84683140 0.03562095 -0.00811467 0.01448704 +C 7.32312940 9.12839240 8.56191780 0.26117502 -0.17962760 -0.24226288 +C 13.05359440 10.27293260 8.92877440 -0.18508591 -0.04012546 -0.09894805 +C 10.57207080 9.51152540 13.26268820 -0.14378937 0.16887876 0.12353924 +C 9.50174660 10.54916980 12.93069140 0.01131967 -0.24360161 0.18204752 +H 10.97772840 12.03330320 8.94327980 0.03463553 0.02405910 0.00139424 +H 9.40111360 7.37726680 8.49354200 -0.10117415 -0.24825902 -0.01670519 +H 11.82381340 7.83349280 8.64044000 0.13829373 -0.16741016 0.00130427 +H 8.80250860 12.86626500 8.88499820 0.08598951 0.12860974 0.00166417 +H 7.60834440 11.91483700 7.98239120 -0.07139895 -0.01535673 -0.12350067 +H 7.65109920 11.84096500 9.74181900 -0.06266089 -0.03513417 0.11291578 +H 6.76830520 9.53648260 9.40738960 -0.17322428 0.14059352 0.28909087 +H 6.88217060 9.56924660 7.65450600 -0.02743897 0.03069103 -0.04149399 +H 7.14334940 8.04494820 8.52631060 -0.00673566 0.00318135 0.00140790 +H 13.35592820 11.05883940 8.22631960 0.04819856 0.09279479 -0.09196353 +H 13.29298560 10.62869240 9.93519780 0.05607706 0.07046273 0.23735756 +H 13.66487780 9.38518900 8.73654120 0.05314795 -0.09893341 -0.03232359 +H 10.18273960 8.79782120 14.01726360 -0.02126618 -0.00423315 -0.03907898 +H 11.44623000 10.01798800 13.69544560 0.07210377 0.00157628 -0.00230978 +H 9.19023200 11.06621320 13.85419100 0.03548405 0.02128838 -0.03769800 +H 8.60522260 10.02530980 12.53661960 -0.05966915 -0.01347149 -0.06982551 +H 10.31487400 8.41178020 11.65377760 -0.45825634 -0.28388567 -0.32134738 +H 10.30174980 11.07743280 11.24376180 0.20171402 -0.23423327 -0.44526911 +O 11.05267300 8.84531120 12.09570200 0.52488466 0.22241951 0.17860957 +O 9.95901580 11.53646860 12.02415140 -0.14167067 0.37644009 0.36205979 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=0.1 energy=-179.76197446 stress="0.00041468485519920525 -7.805131992099532e-07 -6.845961211519385e-05 -7.805131992099532e-07 0.00025450201601144226 3.600432639642223e-05 -6.845961211519385e-05 3.600432639642223e-05 0.0002679972510056989" free_energy=-179.76197446 pbc="T T T" +C 9.32324260 10.82546460 8.76576320 0.49719390 -0.18295313 0.01831424 +C 8.88160960 9.48403800 8.71801560 -0.07833036 -0.25805133 -0.04468715 +C 11.66502160 10.05677940 8.84658640 -0.06578848 0.29322719 0.04033923 +C 10.70431040 11.08461580 8.83419220 -0.23724283 -0.46271790 -0.02871895 +C 9.83647180 8.45501640 8.72138760 0.22009743 0.75272396 0.03788999 +C 11.20757900 8.74195960 8.78493880 -0.29669410 -0.19584976 -0.01227407 +C 8.34306220 11.95229360 8.74022300 -0.24607917 0.22798552 0.03659936 +C 7.41061560 9.15588000 8.67851600 0.36166129 -0.06894489 0.03425170 +C 13.13412120 10.37923040 8.93435160 -0.17724889 -0.13049894 -0.19082553 +C 9.35096840 10.45345500 13.09061680 -0.09910302 0.10112289 -0.00907241 +C 10.77027980 9.99689200 12.80248100 -0.27346581 -0.02451908 -0.66568949 +H 11.03788900 12.11610680 8.86616220 0.10121287 0.33252010 0.01863549 +H 9.50527800 7.42851920 8.66993860 -0.12876941 -0.41988961 -0.00436594 +H 11.92105640 7.92032440 8.79110920 0.12898823 -0.10392244 0.00671247 +H 8.83530540 12.92353080 8.85660960 0.09779827 0.09848634 0.01147593 +H 7.78505700 11.98269440 7.79388780 -0.06101068 -0.03014347 -0.11593522 +H 7.58518060 11.86572020 9.53458880 -0.02556073 -0.03905732 0.03883800 +H 6.92429160 9.46658700 9.60776500 -0.13658065 0.09233374 0.22754464 +H 6.90117820 9.66880920 7.85859400 -0.12873347 0.11310061 -0.20495057 +H 7.25216620 8.07854780 8.56370180 -0.02269189 -0.10197812 -0.03123450 +H 13.42215320 11.11727500 8.17591520 0.04082662 0.11166050 -0.07008511 +H 13.39480680 10.79357360 9.91187640 0.05569359 0.09918669 0.24260345 +H 13.74343060 9.48319840 8.77672980 0.07942828 -0.09869145 0.00999437 +H 9.37908580 11.42097120 13.63050300 0.02612410 0.02789396 0.01035849 +H 8.84224020 9.72214660 13.73105180 -0.04216029 -0.08776085 0.06562989 +H 11.33191060 9.94608980 13.73294640 0.23505304 -0.07485955 0.34967693 +H 11.26424980 10.75152480 12.14834460 0.01091625 -0.04293471 0.05415789 +H 9.04877600 11.03722560 11.23486860 0.11793831 0.10482373 -0.16017979 +H 10.35050660 8.73223100 11.36648940 -0.36173762 0.07376108 -0.60752184 +O 8.54373900 10.55087600 11.90815060 -0.02302132 -0.12510659 0.17344012 +O 10.82992220 8.70267420 12.20054520 0.43128656 0.01905283 0.76907838 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=0.1 energy=-179.6180903 stress="0.0003392634762880195 -6.876112069653788e-05 -4.9764089030452044e-05 -6.876112069653788e-05 0.00017060671492230027 2.404943968085145e-05 -4.9764089030452044e-05 2.404943968085145e-05 0.0003830587352432799" free_energy=-179.6180903 pbc="T T T" +C 9.34689220 10.78618260 8.59258380 -0.18960955 0.25103914 0.01885187 +C 8.88506720 9.45704100 8.50531640 0.08969176 -0.06444390 -0.05462179 +C 11.67636260 10.01294140 8.51838920 -0.06551829 0.14530515 0.00013158 +C 10.71682260 11.04074020 8.59385120 0.40126851 -0.33903229 -0.01302397 +C 9.83782880 8.43615700 8.41683720 -0.00746046 0.00471647 0.00853790 +C 11.20856720 8.70157520 8.42257020 -0.11795784 0.08476010 0.01220146 +C 8.37113860 11.93103180 8.70398480 0.14167389 -0.22593756 0.07389622 +C 7.41266900 9.14678740 8.50242820 0.25168686 -0.08841702 0.34698923 +C 13.15293760 10.31584940 8.58362300 -0.43008168 0.45818195 0.08201585 +C 9.53025140 10.63087320 13.54068120 0.06089398 -0.10288244 -0.17368347 +C 10.13896940 10.57634860 12.14746380 0.08182380 -0.15568347 0.20876950 +H 11.06774240 12.06906980 8.66901480 0.00391952 0.20000473 0.00817551 +H 9.49799980 7.40312300 8.34200900 -0.05135467 -0.12192034 -0.00984590 +H 11.92115660 7.88053400 8.36093000 0.06842288 -0.12011843 -0.00640194 +H 8.88798500 12.89076960 8.76424140 0.11628018 0.18431297 0.00091786 +H 7.68850040 11.96680600 7.85023500 -0.16779634 0.01069843 -0.21426837 +H 7.74275780 11.83320860 9.59949660 -0.09985621 -0.01247292 0.12966831 +H 6.93194900 9.48067700 9.43696760 -0.04051365 0.03261999 0.00736737 +H 6.89112320 9.64511620 7.68491100 -0.18061286 0.16389266 -0.27568513 +H 7.24366060 8.06984400 8.41373380 -0.05235140 -0.15215117 -0.04323791 +H 13.40921760 11.18816460 7.96242660 0.01278299 -0.02108694 -0.01498161 +H 13.44333800 10.56139760 9.61516520 0.03951927 -0.01511860 0.10076834 +H 13.75213880 9.47280840 8.25840580 0.24755465 -0.36879860 -0.14262746 +H 8.77479420 11.42985180 13.60007140 -0.12223543 0.12632677 0.00393056 +H 10.31091760 10.83326280 14.28217000 0.11411883 0.05071686 0.09657034 +H 10.57570620 11.54783260 11.88932400 0.08777790 0.14937423 -0.05896579 +H 9.35251920 10.36021800 11.40217640 -0.09739625 -0.04163032 -0.10827876 +H 8.17763720 9.20758920 13.39043880 -0.15740173 -0.03272883 -0.10935275 +H 10.84398480 8.79217660 12.43989900 -0.15661017 -0.35515902 0.16832705 +O 8.97950040 9.35891480 13.91568000 0.09682597 -0.07641658 0.13582940 +O 11.19188400 9.61418680 12.06659000 0.12251553 0.43204896 -0.17797348 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=0.1 energy=-179.70006106 stress="0.00035483262745160637 -2.5076486249024662e-05 -5.963356895839184e-05 -2.5076486249024662e-05 0.00020013648672509703 1.1972256835468114e-05 -5.963356895839184e-05 1.1972256835468114e-05 0.0002773518251552807" free_energy=-179.70006106 pbc="T T T" +C 9.36643400 10.76503140 8.86413900 -0.07441167 0.39302442 0.03581665 +C 8.91412440 9.44160060 8.70700800 0.24374930 -0.36725754 -0.05709842 +C 11.71017600 10.01047540 8.73355840 -0.60152496 -0.06856036 0.01987177 +C 10.73783060 11.02623100 8.87001180 0.41222221 -0.35918569 -0.05492726 +C 9.86581880 8.42049380 8.55137620 0.36449151 0.88089411 0.12882893 +C 11.24110020 8.69955160 8.56786520 -0.20433666 0.18838574 0.01632398 +C 8.38335460 11.89803820 9.04065960 0.15716288 -0.34782418 0.07193565 +C 7.45306700 9.12209860 8.71807480 -0.18521442 0.05957784 0.02446662 +C 13.17314540 10.32720620 8.80290120 -0.04045611 -0.10500408 -0.23892490 +C 9.14043920 9.37836820 12.46718100 0.25441412 0.06159640 -0.04302372 +C 10.56473740 9.60415340 12.94847220 -0.15439624 0.22850608 -0.27921585 +H 11.08284740 12.05321000 8.99121800 -0.00432879 0.18270920 0.01984331 +H 9.53210080 7.40600220 8.42544300 -0.19319308 -0.58034839 -0.07391318 +H 11.95545620 7.88576040 8.45711440 0.10450026 -0.12541340 -0.01283937 +H 8.89586980 12.85093020 9.17106760 0.15527415 0.23617004 0.01555482 +H 7.71497060 11.98741280 8.18001400 -0.17532606 0.01443709 -0.22198615 +H 7.75781800 11.72861660 9.92528880 -0.09286782 -0.02109293 0.11752048 +H 6.98585460 9.39570100 9.67552160 -0.02123106 0.04520328 0.10364273 +H 6.90397680 9.67338300 7.94211820 -0.03838834 0.07502487 -0.09229477 +H 7.27347320 8.05739660 8.55360780 -0.00631632 -0.21751528 -0.03041400 +H 13.45568280 11.07634900 8.05164600 0.04016459 0.09453454 -0.06435205 +H 13.43481600 10.72738220 9.78357340 0.08601632 0.11430399 0.30144272 +H 13.78155260 9.43187480 8.62920760 0.05880950 -0.06700261 -0.00490091 +H 8.60351360 8.74797100 13.18850460 -0.12704323 -0.16714225 0.17805222 +H 9.14984320 8.86956820 11.49630060 0.01438560 -0.11074071 -0.13295600 +H 11.04911920 8.63263100 13.09668080 0.14321997 -0.23470210 0.03300840 +H 10.53922560 10.11377820 13.92649200 0.00757239 0.10643365 0.21105085 +H 8.42151500 11.11178240 13.05946560 -0.00861167 0.06017576 0.11242918 +H 10.76002300 10.79301380 11.40409100 -0.42455711 0.27665204 -0.42946918 +O 8.44620740 10.60684800 12.22913520 -0.10699292 0.11832744 -0.15499169 +O 11.35256340 10.36687960 12.03326440 0.41721364 -0.36416699 0.50151914 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=0.1 energy=-179.77249413 stress="0.00019226834669837172 2.2425005791221692e-05 2.5933932289720254e-05 2.2425005791221692e-05 0.0003372531548551729 2.3868161289799295e-05 2.5933932289720254e-05 2.3868161289799295e-05 0.0003684538722736055" free_energy=-179.77249413 pbc="T T T" +C 9.36035180 10.83341140 8.60112940 -0.03282123 -0.16494566 0.00565021 +C 8.91394680 9.48718280 8.52210660 -0.12317564 0.50840956 0.03187680 +C 11.69728640 10.06822200 8.55242680 -0.23508025 -0.13134976 -0.00326758 +C 10.73515640 11.09400620 8.61464860 0.01771961 -0.23526473 -0.01853974 +C 9.86258960 8.47063220 8.46042720 0.02067607 -0.01857281 0.00061354 +C 11.22587740 8.74583260 8.47497640 0.48503156 0.20006650 0.01557780 +C 8.37350280 11.96869260 8.68309260 0.18805020 -0.15497676 -0.08492724 +C 7.44806220 9.17286480 8.53251360 -0.13656772 -0.01729768 0.09511360 +C 13.16868620 10.38593620 8.59022120 -0.27419792 0.32897145 0.09420266 +C 9.39596720 10.03934580 12.10209620 -0.00099707 0.01037289 0.19584029 +C 9.20880260 10.31350580 13.58521760 0.61890492 -0.06183278 -0.30826188 +H 11.07102260 12.12811660 8.68821460 0.04740782 0.14731556 0.00381008 +H 9.52664380 7.43814800 8.40341820 -0.05924108 -0.19401773 -0.01191867 +H 11.95075120 7.92723380 8.42600680 -0.05416407 0.01181454 0.00633505 +H 8.88395640 12.92386660 8.82996960 0.07892767 0.15330990 0.02119462 +H 7.77393700 12.04502420 7.76718280 -0.09770355 0.00117320 -0.13843516 +H 7.66652900 11.83217560 9.50755480 -0.14774868 -0.03425211 0.17686062 +H 6.97353620 9.46468260 9.48575520 0.03952257 0.01501458 0.00423035 +H 6.89814900 9.70472100 7.74407160 -0.00275576 0.07774826 -0.09461005 +H 7.26955320 8.10231000 8.39414360 -0.00675801 -0.15195807 -0.01099110 +H 13.43201960 11.13176340 7.82659660 0.02084235 0.02363688 -0.03924939 +H 13.45407320 10.81306200 9.56513320 0.01677727 -0.00898511 0.00533406 +H 13.77082620 9.49862160 8.42223860 0.24377896 -0.34344942 -0.06100149 +H 8.79203360 10.75218700 11.51972900 -0.12206500 0.12107952 -0.11812391 +H 9.06042480 9.01623300 11.86352440 -0.03371457 -0.10701857 -0.02993634 +H 8.16660120 10.19627560 13.86005700 -0.50298570 -0.08837443 0.13953427 +H 9.50986180 11.35404980 13.79235880 0.01990406 0.16843146 0.03647620 +H 10.93749320 10.00967520 10.88146580 0.06640683 -0.07779048 -0.41162324 +H 10.85600840 9.38373360 14.01153780 0.35298664 0.01574046 -0.17768988 +O 10.78909140 10.19531740 11.81951440 0.00433405 0.08700300 0.43577684 +O 9.96437060 9.40632540 14.38758540 -0.39129434 -0.08000165 0.24014867 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=0.1 energy=-179.76555353 stress="0.0003454087787922364 -4.5636048517229745e-05 3.928817783433231e-06 -4.5636048517229745e-05 0.00020638018662068346 2.5450377611701573e-06 3.928817783433231e-06 2.5450377611701573e-06 0.00035948262040698983" free_energy=-179.76555353 pbc="T T T" +C 9.38582800 10.76406680 8.83956520 0.08873465 0.50925703 0.03352860 +C 8.94532540 9.43755600 8.77412600 -0.27724667 -0.85960822 -0.04347403 +C 11.72839700 10.01001520 8.78372220 -0.26475136 -0.03872618 -0.00460274 +C 10.75743320 11.03025520 8.83870420 0.41026571 -0.32625383 -0.01576769 +C 9.89923220 8.40611420 8.71707580 0.25999096 0.51160513 0.02610729 +C 11.27220560 8.68586180 8.72511940 -0.26255435 0.15870339 0.01244830 +C 8.40507640 11.89503640 8.92810200 -0.17786187 0.02309165 -0.16280597 +C 7.47051540 9.09756460 8.76223460 0.21723902 0.53337106 0.00819264 +C 13.19806920 10.33272940 8.78725980 -0.25918911 0.34972336 -0.04356511 +C 9.97756260 10.76519280 13.10864020 0.01203551 -0.00589788 -0.00893894 +C 10.19214300 9.30466880 12.76182180 0.07109877 -0.15191539 0.03857674 +H 11.09606200 12.06561320 8.87165260 0.00430428 0.19008876 0.00513560 +H 9.56583880 7.37517460 8.67113960 -0.10178757 -0.25262066 -0.00425961 +H 11.98842180 7.86771620 8.68024360 0.10742885 -0.11184102 -0.00076963 +H 8.90366120 12.86751300 8.95412240 0.12664157 0.11419087 -0.00643436 +H 7.70574620 11.89861880 8.07537500 0.02082448 -0.02873385 -0.00576448 +H 7.79608260 11.82115740 9.83613780 -0.08539013 -0.04612358 0.16129188 +H 6.96706760 9.46797600 9.66890200 -0.03287569 -0.00583023 0.03906198 +H 6.96170100 9.57621140 7.91003120 -0.01700177 -0.01937037 -0.01427337 +H 7.31003480 8.02576320 8.69896080 -0.04025058 -0.38546893 -0.01849386 +H 13.45468600 11.02468160 7.97047680 0.00878367 0.00589587 -0.01892276 +H 13.49513280 10.82512800 9.72250300 0.04493858 0.05418960 0.11560639 +H 13.80377480 9.43901080 8.67392660 0.22624245 -0.35398695 -0.04259867 +H 10.83193100 11.11719100 13.71454080 0.11205144 0.05879826 0.07234417 +H 9.06702840 10.87127660 13.71010420 -0.12154232 0.02207546 0.07941125 +H 10.32234180 8.72520880 13.69057700 0.02189144 0.02920911 0.03399681 +H 11.12295500 9.18830220 12.17279180 0.10534342 0.03154650 -0.04942213 +H 10.46953480 11.39979840 11.30812560 0.16879373 -0.04889552 -0.16606764 +H 9.05734280 9.10434700 11.18596180 -0.00118351 0.06736794 -0.13630025 +O 9.77573800 11.59110940 11.96160660 -0.18371531 0.10988542 0.06340522 +O 9.09811040 8.71406180 12.07682880 -0.18125829 -0.13372680 0.05335438 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=0.1 energy=-179.81049415 stress="0.0002198978473572294 9.981770918623556e-05 5.224236761001175e-06 9.981770918623556e-05 0.00016495655133703973 -1.0143151378582395e-05 5.224236761001175e-06 -1.0143151378582395e-05 0.0003003677520645045" free_energy=-179.81049415 pbc="T T T" +C 9.25909740 10.92952840 8.68352840 -0.27293138 -0.31637451 -0.02197587 +C 8.78766560 9.58619360 8.64567360 -0.18256820 0.62572340 0.02624840 +C 11.57069640 10.13667820 8.66690460 0.41279451 -0.52318155 -0.01666364 +C 10.63423700 11.16197840 8.69060980 -0.31921211 0.35630746 0.00761531 +C 9.72131900 8.56265380 8.61885960 0.68982680 -0.24433328 -0.00649118 +C 11.10074900 8.82013360 8.62909220 -0.38453508 0.14075028 0.00948805 +C 8.28519900 12.06906880 8.72971440 -0.05625954 0.09668209 0.11017840 +C 7.31803360 9.28921560 8.63987020 -0.23472474 -0.15451769 0.10618383 +C 13.04451460 10.43448380 8.70648400 -0.11922961 0.02485686 0.05269434 +C 10.13120420 10.68623360 12.37097560 -0.25177326 0.04704250 -0.25587387 +C 11.01205080 9.50587900 12.69805140 0.08339100 -0.25931337 0.01859172 +H 10.97643860 12.19579560 8.71575300 0.09261395 0.17750400 0.00554421 +H 9.37962300 7.53108500 8.58750620 -0.08441486 -0.19391673 -0.00127948 +H 11.80233520 7.99091060 8.60627980 0.14103605 -0.14341287 -0.00022396 +H 8.80013020 13.03489640 8.72057040 0.08780362 0.11041493 -0.00057940 +H 7.59074720 12.05548560 7.87917420 -0.06122825 -0.04868733 -0.11223030 +H 7.66408420 12.03544920 9.64061900 0.02577741 -0.04479557 0.00221181 +H 6.80633380 9.69807080 9.52872580 0.05668929 0.00723887 -0.02081595 +H 6.81173840 9.72645600 7.76821260 -0.01487704 0.07192173 -0.10421259 +H 7.12869440 8.20548520 8.62116540 0.03844870 0.04313968 0.00315697 +H 13.31328260 11.23103780 8.00821060 0.03836441 0.18542484 -0.17190443 +H 13.35335720 10.77151640 9.70296580 0.03294540 0.06290793 0.20161062 +H 13.64471600 9.55643060 8.46243640 0.09721889 -0.21902415 -0.06614291 +H 10.63609840 11.36392020 11.66275580 0.07030239 0.06284913 -0.06657474 +H 9.89329420 11.24668000 13.28003180 -0.07837884 0.09084238 0.18119952 +H 11.94036500 9.83428340 13.18273700 0.12262793 0.09291155 0.05835112 +H 11.29017340 8.97963800 11.76455060 0.01771971 -0.01193585 -0.10853675 +H 9.01560820 9.96070720 10.92609060 0.12485730 -0.18606093 -0.61414033 +H 9.44747940 8.54129900 13.29870080 -0.14583858 -0.01740470 -0.06496468 +O 8.86618740 10.24405880 11.83715780 -0.01836793 0.20364675 0.71743058 +O 10.37112560 8.60788240 13.60214700 0.09192209 -0.03720584 0.13210519 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=0.1 energy=-179.68689456 stress="0.00038347538718497824 1.3739047065241012e-05 1.4756450501814739e-05 1.3739047065241012e-05 0.00027241691979131894 3.0087862582796713e-05 1.4756450501814739e-05 3.0087862582796713e-05 0.0002760817903953277" free_energy=-179.68689456 pbc="T T T" +C 9.36881980 10.81518700 8.58032120 0.16955673 0.54550563 0.02651738 +C 8.92502440 9.48673480 8.53630720 -0.14531179 -0.57799366 -0.00456602 +C 11.70770940 10.06582520 8.48219880 -0.09885519 -0.09463540 0.00179292 +C 10.74736020 11.08153860 8.54176060 -0.20302127 0.02441580 0.01903932 +C 9.87898600 8.45817900 8.46635800 0.16847605 0.60921801 0.01692627 +C 11.24658400 8.74289280 8.44319920 -0.01081248 0.03409033 0.00619936 +C 8.38468720 11.95642020 8.70027280 0.21547162 -0.22982501 -0.34689114 +C 7.45475840 9.15172480 8.57377020 0.20028350 0.15595841 0.06300074 +C 13.17460280 10.39686200 8.49725060 -0.08140229 0.00596830 -0.07724872 +C 9.28075460 9.16388940 12.49489140 0.17113371 -0.02011768 -0.17117921 +C 10.41194480 10.10689460 12.13468520 0.07207413 0.07192592 0.31367647 +H 11.07772360 12.12363800 8.58128880 0.00391773 0.02009913 0.00567546 +H 9.54696220 7.43033260 8.42873000 -0.13495260 -0.39587458 -0.01011755 +H 11.96694900 7.92556040 8.39367700 0.06201447 -0.07571055 -0.00306895 +H 8.89762280 12.92146060 8.72111680 0.08647335 0.13391918 0.00768638 +H 7.67424920 11.96777100 7.85784540 -0.01269281 -0.00636505 -0.00231114 +H 7.79270860 11.87181960 9.61235820 -0.20064562 -0.02916549 0.30654725 +H 6.98840080 9.49556280 9.50796280 -0.04812334 0.01994230 0.10905942 +H 6.91084520 9.64696000 7.76107940 -0.09869308 0.06588729 -0.15313356 +H 7.28640900 8.07523880 8.48827520 -0.00723246 -0.16778525 -0.00689898 +H 13.42470800 11.14477580 7.73198860 0.01554656 0.04651612 -0.04215914 +H 13.47201840 10.81675040 9.46676020 0.04328623 0.05397354 0.12449919 +H 13.78733040 9.50897340 8.31509500 0.09408121 -0.12944890 -0.02506562 +H 9.40311460 8.20478580 11.96253520 0.01399070 -0.08727247 -0.01364878 +H 8.32854220 9.60345380 12.18664060 -0.23392826 0.09027957 -0.04614495 +H 10.44945420 10.26876160 11.05514280 -0.02895116 0.03977194 -0.22799206 +H 11.38169300 9.65569360 12.43517240 0.01464009 -0.01725070 0.02187789 +H 9.94235920 8.45919140 14.20328620 0.22102671 -0.15800659 0.10290479 +H 9.98364020 11.21639300 13.66817760 -0.12452672 -0.08458255 0.42965587 +O 9.17978580 8.98130120 13.91342460 -0.24387398 0.12340216 0.06717182 +O 10.24313280 11.38820480 12.75209860 0.12105026 0.03316026 -0.49180472 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=0.1 energy=-179.62240826 stress="0.0002445931022288451 8.946610388586692e-06 -5.943689276432613e-06 8.946610388586692e-06 0.00030188667948387034 1.6319642703901327e-05 -5.943689276432613e-06 1.6319642703901327e-05 0.0002834795890188538" free_energy=-179.62240826 pbc="T T T" +C 9.34405780 10.76919200 8.78941740 -0.13910388 -0.00046247 -0.00045357 +C 8.90124900 9.44015780 8.60564120 0.23491485 -0.02066265 0.00419487 +C 11.67719920 10.03003100 8.71640180 0.41958517 -0.11314398 -0.06126062 +C 10.71318260 11.03193360 8.84469640 0.06958030 0.22379364 0.04123998 +C 9.86736800 8.43620640 8.46610300 -0.05927360 0.12453764 0.02012081 +C 11.23422980 8.72307920 8.51595220 -0.20021633 -0.21377563 -0.00686936 +C 8.35354700 11.89100720 8.94484820 0.15204580 -0.02554694 0.01882211 +C 7.43783560 9.10891120 8.59572740 0.09101959 0.05013994 -0.02123520 +C 13.15452420 10.35315280 8.79051540 -0.39530846 -0.25193109 0.48016678 +C 9.56782640 10.90216760 12.52724900 -0.42434179 -0.12801352 -0.25244086 +C 9.05892520 9.46537180 12.58583400 -0.09429870 0.25507531 0.07983082 +H 11.04889440 12.06241140 9.00375140 -0.04258822 0.01153795 -0.00888078 +H 9.53625120 7.40381060 8.33399480 0.01586501 -0.03808223 -0.00636313 +H 11.95233200 7.90539500 8.41188940 0.04292897 0.04013697 -0.00091677 +H 8.85536600 12.84920420 9.11612540 0.07924313 0.09345446 0.01591860 +H 7.72216440 12.00140000 8.05782820 -0.14244150 0.00596319 -0.22588604 +H 7.67087820 11.71760640 9.78419180 -0.14058803 -0.05093164 0.19070668 +H 6.96432680 9.36452580 9.55323640 -0.07536192 0.03386385 0.13381668 +H 6.89601860 9.66601020 7.82074460 -0.08043805 0.08060440 -0.11070489 +H 7.27784160 8.04344520 8.41922740 -0.04146832 -0.21058087 -0.02981019 +H 13.44885380 11.05430860 8.01813060 0.14534938 0.36322496 -0.40273638 +H 13.40425860 10.81043480 9.76131880 0.00806201 0.02842066 -0.00223285 +H 13.76582620 9.45102020 8.68563740 0.05627170 -0.11650134 -0.04249617 +H 8.86339100 11.57117660 13.05468300 -0.02786787 0.03768271 0.04046504 +H 9.63451000 11.22637060 11.47780180 0.02019809 -0.01011350 0.01932213 +H 8.06005900 9.40695040 12.12347880 -0.03660550 0.00599596 -0.01861340 +H 8.94697380 9.16587220 13.64859420 -0.00357101 -0.04704857 0.08686848 +H 10.86682340 10.82701600 13.99159640 0.00485682 -0.05774991 0.32427069 +H 10.81044700 8.89208620 11.99811080 0.24129263 0.05906760 0.01499004 +O 10.88963820 11.01177580 13.04162780 0.40067618 0.08212645 -0.16742224 +O 9.90176980 8.56426380 11.89264760 -0.07841644 -0.21108134 -0.11241125 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=0.1 energy=-179.7312345 stress="0.00032211128492332574 1.6497744166808404e-05 2.0145400688647973e-05 1.6497744166808404e-05 0.0002992491363159454 1.5554589722796185e-06 2.0145400688647973e-05 1.5554589722796185e-06 0.0003444874758716739" free_energy=-179.7312345 pbc="T T T" +C 9.41127600 10.73559380 8.79358000 -0.47540546 -0.27604555 0.00816411 +C 8.94811340 9.39444580 8.72973900 0.34647235 0.06003586 -0.01538645 +C 11.73639560 9.97007720 8.65463500 0.10445424 0.09582754 0.03930108 +C 10.77486420 10.98927680 8.74717180 0.50974514 0.14975809 -0.00798427 +C 9.90656880 8.37440620 8.64503760 0.08287113 0.32446354 0.01185031 +C 11.27848460 8.65295680 8.61075960 -0.26641457 -0.03319928 0.01408541 +C 8.43267720 11.86187340 8.92035240 -0.03418137 0.28933703 0.02267500 +C 7.48164720 9.07352860 8.74751060 0.04539653 0.10456967 0.13489744 +C 13.21168060 10.29787140 8.60727600 -0.39684442 -0.12383939 -0.32052462 +C 9.98261940 10.91518400 13.17483800 -0.01768242 0.10624384 0.08486579 +C 9.80851960 9.40844780 13.07909480 0.02083828 0.13746351 -0.21274621 +H 11.11677400 12.03064780 8.79268940 -0.04431785 -0.05148575 0.00014151 +H 9.57239360 7.34315180 8.60286200 -0.08238395 -0.26835937 -0.00893678 +H 11.98659720 7.82983920 8.53975180 0.13341963 -0.10764824 -0.00464553 +H 8.94407700 12.83440420 8.96452300 0.00255388 -0.04531611 0.00028606 +H 7.72629520 11.89262500 8.07757680 -0.03595190 -0.03317151 -0.07840443 +H 7.82466960 11.77297520 9.83307500 -0.00194470 -0.05103907 0.06550720 +H 7.01018580 9.38890600 9.69179580 -0.03338071 0.02663102 0.02320303 +H 6.94662560 9.58687980 7.93820120 -0.07038212 0.06737030 -0.09507160 +H 7.31567200 8.00014260 8.63893380 -0.04168871 -0.21169820 -0.02486926 +H 13.43593440 10.96913960 7.76778280 0.02911151 0.08799258 -0.06660146 +H 13.54573180 10.79654800 9.51480460 0.12416530 0.20651737 0.36477318 +H 13.81115200 9.39460060 8.47641740 0.12912074 -0.18683249 -0.00042470 +H 10.71385760 11.15580880 13.97346820 -0.00033001 -0.01704089 -0.01139464 +H 9.02418660 11.38980400 13.43614340 -0.00168221 -0.01445429 -0.00250327 +H 9.47156000 9.01582440 14.04433500 -0.06705338 -0.08027563 0.18152309 +H 10.78716220 8.94316320 12.85392080 0.13446249 -0.07570960 -0.02185015 +H 11.16583560 11.06788480 11.60301160 0.17663390 -0.08484296 -0.09253149 +H 9.10842700 9.38976480 11.25731220 0.10855513 0.12918221 -0.30177403 +O 10.35999720 11.50399700 11.92475340 -0.16908548 0.05753416 0.05841519 +O 8.83656120 9.02426100 12.11489560 -0.20907099 -0.18196838 0.25596047 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=0.1 energy=-204.60364094 stress="0.0002542716668756424 -6.151464122025966e-05 3.4948181912704143e-05 -6.151464122025966e-05 0.0004036233156848222 4.476223099809697e-05 3.4948181912704143e-05 4.476223099809697e-05 0.0002967502607562703" free_energy=-204.60364094 pbc="T T T" +C 9.59509740 10.61932240 11.86384400 -0.44746459 0.05716213 0.04008788 +C 9.13883540 9.28785680 11.95384500 0.12010910 -0.31153210 -0.02357441 +C 11.90738640 9.83943680 11.69024520 0.09314878 -0.13021607 -0.01375340 +C 10.96033340 10.86455180 11.73181820 0.03187146 0.12579046 -0.00343693 +C 10.09232880 8.25435220 11.90358940 -0.20802396 0.28880279 0.01275472 +C 11.45369300 8.51849340 11.77512500 -0.25056249 0.34043807 0.00927206 +C 8.60876400 11.76334900 11.90880420 0.17596183 -0.18101096 -0.00919156 +C 7.66844740 8.96646920 12.08182200 0.44792112 -0.18032189 0.40762052 +C 13.37098680 10.14875080 11.57527020 0.14635648 -0.05986599 -0.08678559 +C 10.28620060 11.15085060 6.64527940 0.27400390 -0.15693981 0.15915625 +C 10.76980340 9.71727780 6.85288100 -0.04940898 0.14182141 -0.19847789 +C 8.46577180 10.74088060 8.05188580 0.01472903 -0.26160140 -0.19083915 +C 8.93790840 9.30745840 8.25262600 -0.03390476 0.15850347 -0.11081050 +H 11.29351100 11.90241300 11.65478600 0.06000466 0.05980669 -0.00804881 +H 9.75127800 7.22326500 11.95809240 -0.07198168 -0.19719266 0.01374878 +H 12.16161100 7.70065520 11.72809900 0.22078015 -0.25580004 -0.01169047 +H 9.11444920 12.72464280 11.78013320 0.06424871 0.14491824 -0.01523856 +H 7.84485180 11.67559420 11.12372700 -0.06377372 -0.01594889 -0.09011158 +H 8.06677620 11.79124940 12.86394740 -0.04792275 -0.00440261 0.11618827 +H 7.24326860 9.39588640 13.00158180 -0.03927914 0.04183244 0.04935963 +H 7.09155420 9.36983460 11.25488160 -0.28899827 0.19802001 -0.41328191 +H 7.50409260 7.88069240 12.11746580 0.00387631 0.00351876 -0.02145622 +H 13.55214020 11.04098800 10.96380360 -0.00963956 0.09294372 -0.07559397 +H 13.81880400 10.34271160 12.55983940 0.03401944 0.00952104 0.13295120 +H 13.92707420 9.31323560 11.12547520 -0.01458793 -0.00596072 0.00223460 +H 10.54343600 11.50763780 5.64204400 0.00326199 0.04677575 -0.16386465 +H 10.77441880 11.81127940 7.39162600 -0.01932876 0.01817687 0.02380368 +H 8.87654420 11.37986040 8.84584620 0.12777878 0.16854270 0.20763195 +H 7.37271020 10.79843420 8.07274900 -0.19178513 0.01184081 0.02155200 +H 10.37173100 9.07637500 6.03827040 -0.01341620 -0.01961324 0.01743188 +H 11.86744360 9.66727560 6.83510500 0.05404048 0.00537734 0.01192814 +H 8.70170340 8.95934900 9.25990000 -0.04604024 -0.09337278 0.23267763 +H 8.44686020 8.64601240 7.51345500 -0.03721830 -0.03996327 -0.06923637 +O 10.35614300 9.21624020 8.12037780 0.09626160 -0.06719187 0.08907509 +O 8.87052360 11.23386820 6.77010060 -0.13503738 0.06714160 -0.04208232 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=0.1 energy=-204.61370994 stress="0.00027102682336182046 4.447672564615168e-05 3.644091995977776e-05 4.447672564615168e-05 0.00032572982480509306 -4.380128201156685e-05 3.644091995977776e-05 -4.380128201156685e-05 0.0003089634835345614" free_energy=-204.61370994 pbc="T T T" +C 9.61722500 10.61394140 11.96088600 -0.07045985 -0.41716665 0.00888489 +C 9.16591060 9.27086760 12.04435040 -0.21331726 0.42432434 0.07178423 +C 11.93289560 9.83534660 11.76390540 0.21085148 -0.15219868 -0.02991142 +C 10.98736900 10.85602740 11.81838800 -0.22211878 0.47807091 0.00937991 +C 10.11535040 8.24912100 11.98868360 -0.27997627 -0.08587862 0.03140264 +C 11.46853020 8.51754920 11.85096460 0.29785390 0.22962643 -0.03913795 +C 8.63890780 11.74755640 12.01090320 -0.13261356 0.24810179 -0.01816272 +C 7.69037940 8.96308840 12.16390860 0.47373464 -0.14706426 -0.55382847 +C 13.40252920 10.15191400 11.64041460 -0.20552373 -0.20842689 0.10462930 +C 10.45932460 9.58863360 6.44789640 0.21648415 0.37805016 0.33236790 +C 10.03069240 11.04209580 6.28152360 -0.06529099 -0.19047147 -0.08673037 +C 9.12945300 9.42222300 8.37387400 -0.15744075 0.13720466 -0.01556616 +C 8.70205500 10.87431280 8.20658700 -0.27978412 -0.33168406 -0.18250976 +H 11.31723840 11.90142620 11.74487240 0.01700178 -0.11420473 0.00191926 +H 9.77435020 7.21572800 12.04545380 -0.01938178 -0.13900442 0.00477151 +H 12.18109560 7.70034080 11.80009060 0.14945760 -0.21522819 -0.01012479 +H 9.14125200 12.72031800 11.90212360 0.00568369 -0.04369602 0.00197024 +H 7.87786040 11.67861300 11.21348340 0.04954648 -0.03460749 0.01798965 +H 8.08002740 11.76894860 12.96183920 0.02224701 -0.03168073 0.00084733 +H 7.23552260 9.43326180 13.02697140 -0.21197528 0.27838343 0.48652070 +H 7.13669980 9.31851800 11.27897280 -0.02200267 0.04238826 -0.01247306 +H 7.52816000 7.88565900 12.23398020 -0.05261844 -0.22283176 0.04759811 +H 13.57473040 11.04067280 11.02997000 0.01809548 0.19822422 -0.14256214 +H 13.84474440 10.34057920 12.62800540 0.05657275 0.04052630 0.12383184 +H 13.95121320 9.31606420 11.19507080 0.08351086 -0.10931362 -0.08205659 +H 11.49477840 9.44709360 6.10879640 0.04893956 -0.02465923 -0.02453243 +H 9.79695960 8.93836480 5.86830680 -0.27300835 -0.27195526 -0.23147181 +H 8.39903000 8.75730320 7.87209940 -0.05634240 -0.01814794 -0.03395852 +H 9.18896920 9.15647420 9.43312120 0.02052755 -0.05701074 0.16629963 +H 10.75581460 11.70395640 6.78311280 0.14293879 0.10834259 0.10404328 +H 9.97925340 11.31531220 5.21789820 -0.02952045 0.01720543 -0.04167631 +H 7.66493100 11.02128640 8.54738020 0.02481916 -0.00269129 0.02434631 +H 9.36722380 11.52395100 8.78626580 0.24753750 0.23417765 0.21344957 +O 8.72507620 11.25327520 6.82632100 -0.02243668 0.05831794 -0.08196841 +O 10.42904100 9.21077160 7.83089620 0.22800897 -0.05502205 -0.16536541 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=0.1 energy=-204.58676457 stress="0.00034670316792079854 -8.915622544078506e-05 1.785991608447767e-05 -8.915622544078506e-05 0.00021687551515169382 -8.62366222339524e-06 1.785991608447767e-05 -8.62366222339524e-06 0.00028827062135595484" free_energy=-204.58676457 pbc="T T T" +C 9.61344720 10.62412780 11.78416480 0.19391082 0.06586230 -0.00899813 +C 9.15295260 9.29351220 11.85920040 0.30554390 -0.17428197 -0.00890075 +C 11.93693700 9.83695420 11.68790400 0.29575591 0.52863228 -0.04953627 +C 10.99269920 10.86891760 11.69799940 -0.31604743 -0.16328738 0.02595296 +C 10.10969080 8.26380520 11.83925060 -0.34790670 0.21026569 0.03269997 +C 11.47316440 8.53246980 11.75734060 -0.04049947 -0.56498866 0.01599251 +C 8.64416740 11.76978040 11.79184240 -0.07021469 0.02513700 -0.09537384 +C 7.68510780 8.98027120 11.94226380 0.18832885 0.38152270 0.05002485 +C 13.41240580 10.15003600 11.61678760 -0.28764568 -0.14920263 0.02805016 +C 10.12835300 11.30514580 6.86233660 0.27447237 -0.01595777 -0.04793748 +C 10.91862540 10.04347740 7.18419720 -0.07120682 0.07251043 -0.14893184 +C 8.23986780 10.39483000 7.90631500 0.14132889 -0.39985512 -0.45137435 +C 9.02055480 9.12380280 8.22093600 0.13177871 0.23885731 -0.26227155 +H 11.33204020 11.90139740 11.62984500 0.06781106 0.17574615 -0.01107094 +H 9.75976880 7.23207820 11.88489680 0.01759152 -0.12362043 0.00380279 +H 12.18019640 7.69682780 11.73693040 -0.00320627 0.05323977 -0.00370475 +H 9.15076460 12.73244720 11.67143860 0.10425423 0.10193183 -0.01376442 +H 7.90021120 11.68564220 10.98420780 -0.02943353 -0.02467793 -0.05117841 +H 8.07068140 11.81285860 12.72592000 -0.09063804 -0.01645668 0.17738588 +H 7.23331780 9.40792440 12.84781420 -0.06023184 0.02869008 0.11760878 +H 7.13414040 9.41088760 11.09724660 -0.11779367 0.06587565 -0.16627111 +H 7.50861760 7.91068880 11.94837000 -0.07615733 -0.46738580 0.01866402 +H 13.60984680 11.04234800 11.01795080 0.01569275 0.18340189 -0.13394640 +H 13.82340760 10.32987900 12.61556700 0.08691591 0.05867368 0.23092380 +H 13.96971640 9.31546200 11.18579580 0.13304277 -0.16994608 -0.11721160 +H 10.46424020 11.74707460 5.91210000 0.00701964 0.00607203 -0.01205446 +H 10.27107680 12.04577620 7.67028480 0.03910954 0.09574958 0.10856518 +H 8.31383880 11.09176960 8.74400160 0.04377708 0.31388451 0.37351409 +H 7.18473860 10.16508140 7.71514820 -0.12256168 0.00270880 -0.02384524 +H 10.86430220 9.34390460 6.32598380 -0.00011902 -0.02359383 -0.05157591 +H 11.97120700 10.27976060 7.38393160 0.11500698 0.03072082 0.01015366 +H 8.69925380 8.69143660 9.17003320 -0.03619750 -0.10631348 0.22374459 +H 8.86991600 8.38178800 7.41105320 -0.01742009 -0.00150075 -0.02149781 +O 10.41789160 9.41317340 8.35685800 -0.12147245 -0.14230518 0.21117015 +O 8.74531420 11.01642460 6.71235240 -0.35258870 -0.09610884 0.05119189 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=0.1 energy=-204.62971563 stress="0.0003603465513756672 -4.596702950466621e-05 -5.770992960428549e-06 -4.596702950466621e-05 0.0003437597533566507 3.667672417455363e-05 -5.770992960428549e-06 3.667672417455363e-05 0.0002636288187684932" free_energy=-204.62971563 pbc="T T T" +C 9.62524580 10.59871980 12.03953640 -0.44390904 0.01119401 0.08157923 +C 9.17314460 9.26158920 12.11208280 -0.08469528 0.01115774 0.01051733 +C 11.94569020 9.82497760 11.81662620 -0.34748048 -0.12302926 0.06097858 +C 10.98464100 10.84926000 11.89661720 0.49749034 -0.11589099 -0.05142849 +C 10.11688000 8.23618000 12.03247440 0.05218849 -0.13238193 -0.00677080 +C 11.47685760 8.50244920 11.88554560 0.33584481 0.21242167 -0.03922424 +C 8.63542080 11.73716700 12.06724140 0.47786653 0.04047293 -0.32830750 +C 7.70773340 8.94399880 12.22540060 0.05351148 0.04843943 -0.06385827 +C 13.41136160 10.14267640 11.68851800 -0.23122351 -0.06960975 -0.19163447 +C 9.98159100 9.00433000 7.71877440 -0.03022098 -0.03849085 0.01493608 +C 9.09461420 9.93342000 8.52654660 -0.09241509 -0.27353665 0.08500450 +C 10.04458340 10.58049540 5.97715960 -0.09905690 -0.11593258 0.59835083 +C 9.15436600 11.51033320 6.79489480 -0.10475888 -0.46862773 0.00777053 +H 11.32324760 11.88307760 11.82593720 0.01769258 0.15785681 -0.00205874 +H 9.78238100 7.19652280 12.07425920 -0.04069414 -0.01495824 0.01239761 +H 12.19466440 7.67830000 11.82018120 -0.06312396 0.00498093 0.00494140 +H 9.15607100 12.70600600 12.06025880 -0.04125882 -0.02813398 0.03671445 +H 7.99091120 11.71092540 11.17750320 -0.10297940 -0.00715205 -0.09356789 +H 7.98431220 11.69781860 12.93772580 -0.23846898 -0.02159135 0.35114526 +H 7.25496320 9.40532840 13.11095380 -0.05860698 0.08166348 0.16052110 +H 7.14397300 9.32405580 11.36010980 -0.03338071 0.04029782 -0.08330793 +H 7.53525060 7.86542640 12.28558720 0.00476329 -0.15072491 0.00673779 +H 13.57027900 11.02729980 11.06130200 0.03079899 0.11789068 -0.05889044 +H 13.85854140 10.34782960 12.66471480 0.11895586 0.05572934 0.25927226 +H 13.96060340 9.30783640 11.24028460 0.08097281 -0.10947981 -0.03696149 +H 9.74286320 7.94805060 7.91518720 -0.02894468 0.02404425 0.03130794 +H 11.03836560 9.18198640 7.98295820 0.16447582 0.02885519 0.07360367 +H 11.10134000 10.82278940 6.17939420 0.19820039 0.04473736 0.00332999 +H 9.84932500 10.68486460 4.91403920 -0.09289510 0.00830340 -0.44722699 +H 8.02912280 9.68571560 8.33373060 0.00228575 0.03005751 -0.00575520 +H 9.30050240 9.81682080 9.59911500 0.00434019 0.04124074 0.00181441 +H 9.39573640 12.55238440 6.60074260 0.09471816 0.41323768 -0.07155746 +H 8.09170580 11.32871300 6.53209460 -0.00533075 0.01188668 -0.00621189 +O 9.34521880 11.29736560 8.19713780 0.06165946 0.18771965 -0.02353649 +O 9.79628440 9.20802900 6.31791420 -0.05632130 0.09735278 -0.29062467 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=0.1 energy=-204.66837985 stress="0.0002877187408775351 -5.712903234993953e-06 1.891717155682016e-05 -5.712903234993953e-06 0.00034455032786857154 1.6111844140573294e-05 1.891717155682016e-05 1.6111844140573294e-05 0.0003270978699828498" free_energy=-204.66837985 pbc="T T T" +C 9.63999340 10.59544820 11.67448180 -0.24564709 0.17701728 0.05607118 +C 9.19475140 9.25875880 11.65207800 -0.23856039 -0.01315261 -0.03569362 +C 11.97525580 9.83572400 11.63159360 -0.23474992 0.01417777 0.00158901 +C 11.00727740 10.85702580 11.66152960 0.42325282 -0.03266519 -0.00329127 +C 10.14608500 8.24316480 11.63146080 0.37549523 -0.17876693 -0.00456508 +C 11.52051500 8.51302860 11.62094220 -0.26183844 0.19054147 0.00291976 +C 8.64982600 11.73395340 11.70353600 0.32071716 -0.07254270 -0.28478021 +C 7.72568000 8.93096260 11.60415240 0.25020957 -0.08934733 0.26496294 +C 13.44011320 10.15585140 11.62581560 0.21518016 0.01833029 0.08781687 +C 10.24582140 9.04479260 7.75859980 -0.06817532 0.10564604 0.12514631 +C 10.90750960 10.40320440 7.84033520 0.04120378 0.26003131 -0.06450368 +C 8.14266900 10.08601960 7.65257460 -0.03216502 0.07268060 -0.11422207 +C 8.81227840 11.44394060 7.72801660 0.05777333 0.21276077 -0.01851118 +H 11.34957480 11.89751040 11.66250880 -0.03388067 0.00560304 0.00731689 +H 9.81611120 7.20395400 11.60954420 -0.07142869 -0.08372769 -0.01004553 +H 12.23889320 7.69410260 11.59924360 0.05969007 -0.10423400 -0.00866556 +H 9.15556200 12.69909440 11.56733420 0.00645120 0.03040727 0.04129191 +H 7.90350840 11.63374700 10.90466160 -0.10659064 -0.01515526 -0.08114304 +H 8.09803200 11.76702040 12.64427420 -0.16892483 0.00170940 0.31395971 +H 7.17417940 9.40777240 12.42570020 -0.06576619 0.05851347 0.07236600 +H 7.28014040 9.27454040 10.66847700 -0.12912944 0.10624955 -0.27841610 +H 7.56344160 7.84891860 11.67277900 -0.01303913 -0.06592931 -0.01145439 +H 13.66091440 11.05516360 11.03691920 -0.01253145 0.08859546 -0.06168785 +H 13.81956840 10.34378680 12.64549340 -0.04067074 -0.00787056 -0.01203057 +H 14.03467800 9.32969740 11.21099720 -0.01073744 -0.03216514 -0.00969748 +H 10.79706200 8.31291400 8.35533180 0.11130985 -0.15999581 0.10770545 +H 10.20555860 8.70965680 6.71089280 -0.02064704 -0.08848533 -0.23985339 +H 7.98106500 9.81369640 6.59207820 0.00688465 -0.05062085 -0.09173448 +H 7.17011140 10.10709700 8.15813660 -0.14711089 -0.02652642 0.08706627 +H 11.03760860 10.69729100 8.89719600 -0.00869429 -0.02252973 0.08462021 +H 11.89198260 10.39850520 7.35238640 0.03890178 -0.02641434 -0.05022071 +H 8.25200920 12.20481820 7.16090900 -0.02298513 -0.06464406 0.00182814 +H 8.88409700 11.77189760 8.78216000 -0.03353081 0.00026913 0.07162824 +O 10.12209680 11.39931020 7.15917760 0.12501656 -0.10919078 -0.04159022 +O 8.92421680 9.08923640 8.30530140 -0.06528260 -0.09856882 0.09581754 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=0.1 energy=-204.62685153 stress="0.00035093002400650187 -8.884456816560234e-05 -2.3532112196952617e-05 -8.884456816560234e-05 0.00024577619276667454 5.955914520357481e-05 -2.3532112196952617e-05 5.955914520357481e-05 0.0003132070855892494" free_energy=-204.62685153 pbc="T T T" +C 9.63196680 10.61237180 11.80801740 -0.26477030 -0.11555340 0.01333514 +C 9.16518040 9.27464520 11.87858680 0.54992320 0.04924813 -0.03206125 +C 11.94958200 9.81952980 11.66284640 0.25538746 0.51010836 -0.03464945 +C 11.00404380 10.85644800 11.70156760 -0.05929334 -0.23454363 0.02010332 +C 10.12470580 8.24714160 11.83616320 -0.46877962 0.17972070 0.04630186 +C 11.48651980 8.51053200 11.73111720 -0.04872843 -0.08647211 -0.00218658 +C 8.65034760 11.75766040 11.83286760 0.29743301 -0.12626358 0.26280964 +C 7.70195080 8.96586040 11.98644240 0.15545856 -0.11068081 0.20156265 +C 13.42546420 10.13504480 11.57086140 -0.46220228 0.03944714 0.06202062 +C 9.31285360 11.54631640 7.07709860 0.18433532 -0.45964295 0.42841952 +C 10.56037340 10.75418640 6.70179220 -0.23379535 -0.12128909 0.06842956 +C 8.55643620 9.72183620 8.34593980 -0.16441726 0.04377227 0.07301280 +C 9.80674440 8.94296640 7.98488480 -0.34069688 -0.34263681 0.07182450 +H 11.34288360 11.89074700 11.64455940 0.07855877 0.13227159 -0.02730867 +H 9.77939040 7.21550940 11.88879560 -0.02785953 -0.16677877 0.00061421 +H 12.19438120 7.68585180 11.69906140 0.12459184 -0.15588458 -0.01298995 +H 9.16940080 12.71767200 11.76844940 0.06967812 0.16671910 -0.02580900 +H 7.93803260 11.70246680 11.00745740 -0.22564750 -0.02738173 -0.26521611 +H 8.05912060 11.75901940 12.76038280 -0.05657157 -0.01058269 0.06013466 +H 7.26872580 9.38834200 12.90361480 -0.05901406 0.05021561 0.10296111 +H 7.13551400 9.38694300 11.15388960 -0.18354892 0.13509743 -0.27231840 +H 7.52784620 7.88468000 12.00251340 -0.02679015 -0.11088411 -0.00185557 +H 13.60700340 11.02193020 10.95922960 0.01418343 0.18188969 -0.14665685 +H 13.84636840 10.33517900 12.56090180 0.09428440 0.03424551 0.25150042 +H 13.97899540 9.30635660 11.13939740 0.22700804 -0.33121225 -0.17043214 +H 9.01337140 12.21152980 6.27316760 -0.15523656 0.27521562 -0.34759978 +H 9.51865420 12.14190860 7.98984160 -0.00399999 0.03081305 0.00283516 +H 8.72460740 10.25864320 9.29674440 0.03505024 0.01988116 0.05124827 +H 7.68337900 9.05910840 8.46365060 0.08211075 -0.01745022 -0.01282928 +H 10.38353860 10.22257160 5.74478080 0.00664693 -0.02666876 -0.00674130 +H 11.42411500 11.41550340 6.58623780 0.17965998 0.10120607 0.00434817 +H 10.10441040 8.29694340 8.82286800 0.03512482 -0.02387662 0.03472350 +H 9.60559220 8.31166020 7.09640540 -0.00441542 -0.04396144 -0.06522906 +O 10.89443880 9.80965260 7.72920720 0.39158913 0.42966211 -0.15643000 +O 8.21124320 10.65965520 7.32201380 0.00474316 0.13225003 -0.17587169 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=0.1 energy=-204.5965417 stress="0.0002799564568455848 -1.2397203742794747e-05 7.084037959767987e-06 -1.2397203742794747e-05 0.00026347223178754304 -3.94753981420723e-05 7.084037959767987e-06 -3.94753981420723e-05 0.0003234587393624762" free_energy=-204.5965417 pbc="T T T" +C 9.68051260 10.58612620 11.90090320 -0.05066786 -0.01513096 0.01191662 +C 9.23919220 9.25372660 11.88130640 -0.13078103 -0.55327025 -0.03350480 +C 12.01492800 9.82595700 11.89763060 0.00393324 -0.09173839 -0.00603826 +C 11.04787560 10.84429720 11.91766240 0.57864744 0.07338653 0.01317183 +C 10.19481280 8.22507020 11.88603720 -0.17098646 0.23271651 0.00341661 +C 11.56018020 8.50095320 11.88649720 -0.08669539 0.24844348 0.01097868 +C 8.70016980 11.71162200 11.84006580 -0.15791713 0.34951788 0.15057369 +C 7.76929660 8.92490400 11.78320200 0.38001381 0.07492496 0.25910160 +C 13.49292180 10.13929440 11.88362160 -0.46355461 0.32226855 0.20944090 +C 10.07023420 11.53005160 7.32783940 0.30583774 -0.23949470 -0.04316280 +C 10.49022800 10.48653920 8.35359360 0.15910588 0.34028961 -0.03958092 +C 8.43035120 10.05881780 6.51061020 0.44284650 -0.16006734 -0.08559302 +C 8.85585240 9.02201940 7.53540940 -0.01573974 0.07883767 0.16952777 +H 11.39139940 11.88575920 11.92226760 -0.04643949 -0.01367405 0.00250543 +H 9.85585680 7.18864660 11.85998760 -0.03552704 -0.07825909 0.00126317 +H 12.27654000 7.68436680 11.86582840 0.15708525 -0.16768446 -0.00151613 +H 9.20019640 12.69138620 11.88887380 0.00253544 -0.06603961 -0.00251562 +H 8.11827240 11.68125860 10.90888280 -0.06908171 -0.02870575 -0.14099407 +H 7.96659280 11.67431160 12.66379080 0.03576157 -0.02836429 -0.01528070 +H 7.18977680 9.39588040 12.58667880 -0.08814906 0.07584864 0.12027397 +H 7.36004040 9.28775040 10.84025980 -0.14802047 0.14181070 -0.35420019 +H 7.59776220 7.84821360 11.83412100 -0.00689773 -0.22899515 0.00757467 +H 13.69649880 11.03268380 11.28335660 0.06093337 0.12756603 -0.10322995 +H 13.86403560 10.34697040 12.89759480 0.04518304 -0.00668092 0.09760786 +H 14.07222400 9.31591540 11.47922000 0.23222493 -0.35543097 -0.16079187 +H 10.93138740 12.12491440 6.99225880 0.03926016 0.03636835 0.00479915 +H 9.32050740 12.20129900 7.76796120 -0.23383978 0.20725091 0.14025894 +H 7.61321100 10.66467480 6.91675280 -0.30902085 0.24610922 0.14433711 +H 8.09795080 9.57898720 5.58307140 -0.05208236 -0.04129226 -0.13267396 +H 11.31101240 9.86908640 7.94683140 0.10692412 -0.07103638 -0.07069782 +H 10.83561060 10.95913720 9.28455900 0.00036427 -0.00505654 0.00671530 +H 7.99980760 8.41724500 7.87010940 -0.02599568 0.01038988 0.02519067 +H 9.61711660 8.34791940 7.10305540 0.07910751 -0.05232991 -0.07594585 +O 9.39098260 9.66064740 8.70408420 -0.38365926 -0.29205391 0.00845174 +O 9.53736900 10.90295920 6.15896540 -0.15470862 -0.07042398 -0.12137974 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=0.1 energy=-204.63807301 stress="0.00032964507354768665 -6.32634496622409e-05 -3.973485143492615e-05 -6.32634496622409e-05 0.00025276783142534295 4.968238767599423e-05 -3.973485143492615e-05 4.968238767599423e-05 0.0004309074486777083" free_energy=-204.63807301 pbc="T T T" +C 9.67292240 10.48962060 11.88921420 0.06634781 0.06080600 -0.06245113 +C 9.20068680 9.17051580 12.00734740 -0.14161245 -0.60438336 0.04744490 +C 11.98637100 9.67110880 11.86072240 -0.17086407 -0.18214080 0.03676594 +C 11.05415800 10.71333640 11.81943840 -0.20268807 -0.30689330 0.03632594 +C 10.12678420 8.10952340 12.04960400 0.13532915 0.86437208 -0.05781185 +C 11.49833040 8.35969140 11.97481780 0.02203493 0.00216028 -0.00503100 +C 8.70919720 11.64035920 11.79114120 0.27352509 0.01766160 0.47444494 +C 7.72009600 8.86876960 12.05816800 0.27193411 0.51679585 0.01883997 +C 13.45794820 9.95375160 11.81079980 0.26490610 -0.07462154 0.02655803 +C 10.00718260 9.15180920 7.11392720 -0.27006795 0.04065314 0.06244525 +C 9.67767380 9.66787140 8.50707440 0.40136082 0.11957866 -0.13525840 +C 9.33353460 11.20311040 6.19118760 0.09087682 0.07563439 0.14756724 +C 8.99817180 11.71735740 7.57963100 0.11945689 -0.04864871 0.00883895 +H 11.40706380 11.73134940 11.71019820 0.12762347 0.35382241 -0.04311720 +H 9.76881240 7.09468700 12.13279560 -0.16322329 -0.42666092 0.03567292 +H 12.20196180 7.52328460 12.00347900 0.01758487 0.00189885 -0.00075268 +H 9.24793640 12.59382880 11.73544580 0.00387663 0.06120722 -0.03267820 +H 8.08152720 11.55630260 10.90622500 -0.25123976 -0.03298484 -0.34920696 +H 8.04093340 11.68028440 12.66853340 -0.00720938 0.00097266 -0.04909704 +H 7.23764640 9.37409160 12.90883080 -0.03536363 -0.00347105 0.05952349 +H 7.21049520 9.23854760 11.15765020 -0.07697669 0.02176835 -0.12283561 +H 7.52946220 7.80304540 12.14120780 -0.04227054 -0.39097429 0.03924510 +H 13.68594880 10.80590980 11.15942900 -0.00493886 0.09949506 -0.07420053 +H 13.85628940 10.20092600 12.80981340 -0.03435726 -0.01027879 0.00595903 +H 14.03159940 9.08838920 11.44252600 -0.06140319 0.01830099 0.02102378 +H 9.80626260 8.07305520 7.04113400 -0.00444130 -0.01215870 -0.02809817 +H 11.06996480 9.33606660 6.88644760 0.17598493 0.04497321 -0.03736065 +H 10.37219220 11.48337000 5.93687980 0.12888981 0.04089444 -0.03501570 +H 8.66028880 11.62662000 5.44201860 -0.16401004 0.10182462 -0.18139738 +H 8.65018560 9.39095960 8.77475020 -0.33312991 -0.08687596 0.07810674 +H 10.36421700 9.25244620 9.25908220 -0.00376179 0.00885872 0.01006315 +H 9.17734720 12.79535780 7.65939200 0.03496426 0.16106427 -0.00674307 +H 7.93767460 11.51619300 7.80296300 -0.23294543 -0.04205892 0.03438209 +O 9.82453260 11.09491140 8.56502420 0.04524135 -0.06247712 0.06224903 +O 9.18145420 9.79027900 6.12499060 0.02056659 -0.32811447 0.01559911 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=0.1 energy=-204.58356804 stress="0.00046005972776706246 6.340362147418997e-06 5.759227715726259e-07 6.340362147418997e-06 0.00018225000053627048 -1.8278540343059786e-05 5.759227715726259e-07 -1.8278540343059786e-05 0.0003470617551030988" free_energy=-204.58356804 pbc="T T T" +C 9.67562420 10.60283520 11.82643940 -0.00488346 0.26375636 -0.00414992 +C 9.22054140 9.27064200 11.81036980 -0.18163918 -0.19530602 -0.03565792 +C 11.99924460 9.83054740 11.83035840 0.21931891 0.21778041 0.00463811 +C 11.04968360 10.86124460 11.84557600 -0.21168011 -0.53199489 0.00994472 +C 10.16477340 8.24194900 11.82312880 0.34880383 0.08788904 0.00788285 +C 11.54112140 8.51662440 11.82724840 -0.47638963 -0.19111171 -0.00312048 +C 8.69397620 11.74425180 11.75753280 0.18351277 -0.14494968 -0.08546009 +C 7.74813660 8.95214860 11.72183460 0.25160336 0.01305141 0.21647587 +C 13.47605740 10.14183640 11.81070620 -0.26712772 0.26719380 0.09455828 +C 8.97771260 11.44022180 7.01514980 0.06696555 0.18602486 0.15114766 +C 10.25047440 11.37787340 7.84900540 -0.07526485 -0.13649632 -0.06136412 +C 8.71812600 9.12027580 7.22174620 0.04079774 -0.07053437 -0.14284934 +C 9.98488420 9.04944320 8.04515960 0.22598737 -0.12519490 0.10931833 +H 11.38579900 11.88837360 11.83509400 0.14897675 0.43951679 -0.00179761 +H 9.82729900 7.20347360 11.81355240 -0.03352743 -0.05115145 -0.00408370 +H 12.24915000 7.69036420 11.81476440 0.13495708 -0.10996917 0.00078875 +H 9.20662700 12.71083100 11.79695580 0.05333338 0.11288292 0.00083855 +H 8.11479080 11.70352100 10.82341860 -0.04198548 0.00489517 -0.10275409 +H 7.96832380 11.71162660 12.57590500 -0.15764544 -0.00684397 0.19471700 +H 7.17966680 9.41959760 12.53760440 -0.06567770 0.05583133 0.07398383 +H 7.31890860 9.32422620 10.78644560 -0.11118383 0.10176690 -0.24348026 +H 7.57095260 7.87211600 11.77009380 0.00346287 -0.10412058 -0.01198202 +H 13.68047940 11.03382700 11.20149400 0.02484855 0.02160670 -0.02230334 +H 13.85520260 10.35000160 12.82243380 0.02713375 0.00123852 0.07634056 +H 14.05455180 9.31344600 11.40440480 0.16746434 -0.25799580 -0.11207515 +H 9.03816280 12.24125900 6.26550920 0.00316094 0.01447535 -0.07875997 +H 8.11508460 11.64694200 7.68036840 -0.05306723 -0.01690172 0.02981276 +H 7.84416600 9.22534380 7.88935760 -0.12221511 0.02069259 0.08421449 +H 8.59565420 8.21682800 6.60861480 -0.03480698 -0.05429649 -0.01687831 +H 11.12889660 11.28377580 7.18098520 0.05194273 -0.01483072 -0.03385622 +H 10.36902900 12.27983840 8.46596260 -0.01360121 0.03290918 0.04236506 +H 9.92535060 8.26702980 8.81653780 -0.03388405 -0.03408244 -0.01355440 +H 10.85892420 8.83797440 7.39451180 -0.04783553 -0.01506998 -0.05407718 +O 10.20166980 10.26832800 8.75047460 0.02357972 0.24307416 0.06953376 +O 8.76800660 10.22052420 6.30862420 -0.04343470 -0.02373528 -0.13835644 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=0.1 energy=-204.65389006 stress="0.00032725181056393057 3.041099175175282e-05 -4.909687794640425e-05 3.041099175175282e-05 0.0002968966241452723 3.168362297950216e-05 -4.909687794640425e-05 3.168362297950216e-05 0.00026539858619811915" free_energy=-204.65389006 pbc="T T T" +C 9.65810960 10.59646360 11.63581740 -0.02737604 -0.07427823 0.03773786 +C 9.20709060 9.25395340 11.65845280 -0.30566601 0.29647651 -0.02914931 +C 11.98445540 9.81697680 11.64168100 -0.01899631 0.30670809 -0.01291186 +C 11.03320020 10.85105420 11.63076900 -0.13460138 -0.54903134 0.02829193 +C 10.15222360 8.22774500 11.67506680 0.04200840 0.10257100 -0.00142186 +C 11.51907820 8.50047580 11.66278100 0.07170746 0.00748593 0.01042417 +C 8.67826960 11.74156280 11.58224540 0.28963793 -0.24564409 -0.11813433 +C 7.72819120 8.94343620 11.61821900 0.34790481 -0.12280323 0.39024837 +C 13.45691160 10.14107440 11.63277620 -0.06703466 -0.03141588 0.06878592 +C 8.20004740 10.70587760 7.59793640 -0.01848397 -0.25889949 -0.13705755 +C 9.38657760 11.64895860 7.62023480 -0.09893642 -0.19557687 0.51139360 +C 9.63118520 8.87477260 7.91193300 -0.18116862 0.04655027 0.18052802 +C 10.81980560 9.80770200 7.95812200 0.02911960 0.25081306 -0.14072884 +H 11.37021020 11.87820780 11.58622920 0.14066888 0.37340397 -0.01674552 +H 9.81086860 7.19511080 11.68266300 -0.05689958 -0.19077853 0.00428780 +H 12.23419680 7.67906500 11.66125660 0.09227037 -0.12068935 0.00807407 +H 9.20240640 12.69491440 11.49715920 0.10705159 0.21292891 0.01639056 +H 8.01607900 11.65333460 10.71416160 -0.15585725 -0.03251935 -0.16368243 +H 8.03811960 11.77887740 12.46691260 -0.17020331 -0.01158192 0.24963779 +H 7.18763680 9.41822220 12.45196480 -0.00500033 0.02863434 0.01645298 +H 7.26427680 9.30221980 10.69837960 -0.15196969 0.13090889 -0.32539472 +H 7.55778440 7.86210520 11.68395160 -0.03670718 -0.06728266 -0.01787354 +H 13.66759180 11.03962860 11.03795900 -0.00986359 0.05119099 -0.03899692 +H 13.83155140 10.33183300 12.65181180 -0.00957296 0.00105917 0.01991425 +H 14.04706060 9.31459300 11.22028100 0.06429915 -0.09404315 -0.03997775 +H 7.40999240 11.07584080 6.93300260 -0.06787769 0.03302506 -0.10670769 +H 7.77711700 10.59518800 8.61343740 0.00351989 0.03391657 0.12242049 +H 9.25576140 8.69571760 8.93791600 0.03209721 0.00950505 0.01970870 +H 9.90066980 7.91627300 7.46491080 0.10525633 -0.25664657 -0.10833006 +H 9.73736020 11.83086700 6.60169080 0.17411950 0.07574026 -0.46880522 +H 9.11080600 12.60168880 8.08547000 -0.04008810 0.18824161 0.02679835 +H 11.56992500 9.44266080 8.66248380 0.18413456 -0.09113436 0.17588740 +H 11.27675080 9.89258040 6.95102300 -0.01273379 -0.00379396 -0.01981281 +O 10.44109380 11.11129580 8.42352900 0.03723484 -0.02273065 -0.04727905 +O 8.58246440 9.41287180 7.10272800 -0.15199363 0.21968997 -0.09397280 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=0.1 energy=-206.4554086 stress="0.0002622690373488191 -0.00010305139761530093 1.5130728838057453e-06 -0.00010305139761530093 0.00018529838480089747 -1.3255030515547018e-06 1.5130728838057453e-06 -1.3255030515547018e-06 0.00033361539112529784" free_energy=-206.4554086 pbc="T T T" +C 9.38819240 10.81155540 11.38228100 -0.62463888 -0.10885577 -0.07740675 +C 8.90615320 9.48632240 11.39820780 0.33899819 -0.31181812 0.06418752 +C 11.68168000 10.00780100 11.73259460 -0.05278967 0.35892198 -0.03674117 +C 10.74407040 11.04315340 11.55205740 0.82446389 0.01444910 0.10675997 +C 9.83780500 8.44678360 11.58346740 -0.47963850 0.27124377 -0.08507117 +C 11.19387740 8.70274400 11.74068080 0.14775996 -0.30838958 0.04256516 +C 8.43766800 11.95650840 11.18895600 -0.15256574 0.02754679 0.10442358 +C 7.44846980 9.18578180 11.22796500 -0.21047424 -0.12549937 -0.04623882 +C 13.14885520 10.29865320 11.91802840 -0.17310787 -0.43488956 -0.07884987 +C 9.79411960 10.33364520 7.46498460 -0.03132161 -0.03945471 0.08123282 +C 8.86387320 9.18161680 7.09033840 -0.07270664 0.03340849 -0.01427425 +C 11.13537520 9.86065180 8.00963200 0.01993868 0.09138077 0.02822064 +C 7.56623160 9.64013800 6.42252740 0.18981104 0.16653732 0.13466434 +H 11.10842060 12.07526660 11.55939400 -0.01963275 0.05939217 -0.00525943 +H 9.47163480 7.41914200 11.59696880 0.01599439 -0.08969804 0.00038165 +H 11.88138960 7.86313700 11.87176660 0.04487651 0.01284684 0.00375668 +H 8.96219100 12.91397780 11.17976200 0.12015245 0.19235331 -0.00130988 +H 7.87886140 11.87461100 10.24648080 -0.03766876 -0.05019148 -0.11931909 +H 7.67894780 12.00040600 11.98954340 0.03970495 -0.03579119 -0.00573174 +H 6.83360860 9.68300720 11.99463880 -0.00062542 0.04632115 0.03414554 +H 7.06438120 9.53328540 10.25412340 0.02955034 0.02071862 -0.02029694 +H 7.24366640 8.10624660 11.29609680 0.06730562 0.05542528 -0.01325920 +H 13.39051740 11.32862480 11.67014060 0.08699810 0.36729930 -0.07939312 +H 13.45197660 10.11527940 12.95617700 0.05764265 0.00554513 0.15877611 +H 13.76145120 9.64037400 11.28199960 -0.01367923 0.04492902 0.00417117 +H 9.97440000 10.97721780 6.59584220 0.02404111 0.13593067 -0.18654075 +H 9.30896100 10.96657940 8.22484420 -0.06101751 0.05687531 0.08032522 +H 8.62881000 8.60569060 7.99882620 -0.01653565 -0.07776417 0.08065230 +H 9.39396080 8.48790940 6.41961560 0.04963483 -0.07516855 -0.06962773 +H 10.97899620 9.15142480 8.83527800 -0.04762491 -0.15024674 0.15619749 +H 11.69522640 9.33397700 7.22804320 0.08184235 -0.10429923 -0.15701468 +H 7.01884620 10.34381960 7.06848700 -0.03798858 0.00343852 0.02882898 +H 7.77553260 10.16247620 5.47963500 0.01012581 0.05031363 -0.09285474 +H 6.90285020 8.80048800 6.19977080 -0.13326050 -0.17623270 -0.03319368 +H 11.65912940 11.21814920 9.30545240 -0.07670611 0.06711476 0.21390169 +O 11.98503420 10.93239880 8.43641960 0.09314170 0.00630728 -0.20080784 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=0.1 energy=-206.3827744 stress="0.00026271418177967713 -5.654446508822756e-05 8.776061151721932e-07 -5.654446508822756e-05 0.0002698981899911144 -2.875884556160414e-05 8.776061151721932e-07 -2.875884556160414e-05 0.00024446023922408244" free_energy=-206.3827744 pbc="T T T" +C 9.33777620 10.82652840 11.63134640 -0.50408310 -0.03418008 -0.09678703 +C 8.85182160 9.49713480 11.63506360 0.20030432 0.07496275 0.08303044 +C 11.64137080 10.00766620 11.86445460 -0.11791471 0.23320667 -0.01044574 +C 10.70608240 11.05383820 11.74924320 0.45423489 -0.03348449 0.05169512 +C 9.78269500 8.45673540 11.75090140 -0.06749871 0.02450699 -0.02214613 +C 11.15161680 8.69881220 11.85727440 -0.08127871 0.06236566 -0.02057619 +C 8.37985080 11.98333560 11.47305900 0.28214872 -0.20743372 0.38577271 +C 7.38261600 9.20860760 11.50227080 0.30670615 -0.03239759 -0.28866671 +C 13.11383360 10.29117480 12.00496100 0.05021835 -0.00352269 -0.05129648 +C 10.12436340 10.26849860 6.94626120 -0.24712712 0.02509363 -0.20714463 +C 8.81206780 9.52097360 6.66479360 0.46352789 0.00769481 -0.43225438 +C 10.72506240 9.88106700 8.27612920 -0.02550597 -0.05284705 0.18669611 +C 8.20917300 9.86367660 5.30028500 0.07341061 0.14840889 0.29649360 +H 11.07294700 12.08590140 11.74447180 -0.02232245 -0.01425044 -0.00589574 +H 9.42505380 7.42657360 11.74378620 -0.04421636 -0.09570939 0.00667877 +H 11.84600040 7.86362260 11.93160740 0.07967149 -0.12592775 0.01471441 +H 8.91084160 12.93625580 11.50050960 0.10812951 0.21042234 -0.02518259 +H 7.83043620 11.92586560 10.53443180 -0.19462126 -0.03676450 -0.36312482 +H 7.63171460 11.99606980 12.27855920 -0.07635577 -0.01250650 0.05806276 +H 6.79938140 9.69133340 12.28586480 -0.20355297 0.16582836 0.28093665 +H 6.99524920 9.57961820 10.54258840 -0.07259882 0.05912271 -0.09350505 +H 7.19051740 8.13469680 11.53918460 -0.05586589 -0.21380174 0.04136745 +H 13.36247020 11.32455660 11.72829380 -0.02421405 0.04983049 -0.01325136 +H 13.45101240 10.14315000 13.04015480 0.01349990 -0.01413487 0.11707392 +H 13.71808360 9.62081880 11.37653700 0.00386947 -0.03526088 -0.02586003 +H 10.85074020 10.07803120 6.13841940 0.01741349 -0.02745112 -0.00824983 +H 9.93781880 11.35577300 6.94266580 0.00266297 0.02310116 0.02012674 +H 8.09528260 9.74773320 7.45246720 -0.32157731 0.10631673 0.34849026 +H 8.99697960 8.43680120 6.71993980 -0.00370819 -0.10246018 0.01484805 +H 9.97883000 10.02050420 9.07898680 -0.03035379 -0.00449521 0.00804634 +H 11.00133880 8.80998480 8.27277880 -0.00649828 -0.09359607 -0.00742964 +H 8.01309440 10.94226680 5.21902340 -0.00716328 0.07451542 -0.01456221 +H 8.88398580 9.58958540 4.48517960 0.17236204 -0.06236975 -0.16919627 +H 7.26286380 9.34424720 5.13983000 -0.24788261 -0.14785004 -0.05148232 +H 12.04805280 10.64939540 9.48785920 0.01379209 -0.02396222 0.19326577 +O 11.87784820 10.68731460 8.53361160 0.11238744 0.10902965 -0.20024195 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=0.1 energy=-206.4261581 stress="0.0002632985056225332 -1.7328913454084027e-05 3.732179038422279e-06 -1.7328913454084027e-05 0.00031366583651000186 1.5660064985514487e-05 3.732179038422279e-06 1.5660064985514487e-05 0.0002375537097838546" free_energy=-206.4261581 pbc="T T T" +C 9.33559080 10.81106640 11.40831540 0.08683621 -0.09924904 0.01994457 +C 8.85255180 9.49001400 11.55424540 -0.33105218 0.30412505 -0.04837302 +C 11.65276400 10.00672760 11.65659540 -0.62945555 -0.27079772 0.00040633 +C 10.71571860 11.03495780 11.46066400 0.17387793 -0.21102773 0.05149442 +C 9.77098620 8.46123420 11.76113020 0.40371656 -0.15215524 0.04409793 +C 11.15184480 8.69994000 11.81625900 -0.28802856 0.48374341 -0.07707201 +C 8.39597180 11.96224640 11.17763260 -0.23623653 -0.58389167 -0.16183812 +C 7.37200620 9.20119620 11.47699300 0.44240994 -0.26733551 -0.20630459 +C 13.11944760 10.27506120 11.68790500 0.23430465 0.11283928 0.04583009 +C 9.94859120 10.10744240 7.78601000 0.07686236 -0.16205207 -0.02017190 +C 9.35083780 10.76779360 6.54987780 -0.12519827 0.16969586 -0.05572276 +C 10.53952820 8.72403940 7.50791400 -0.28675182 0.21125979 -0.18869896 +C 8.68568820 12.11613060 6.84399300 0.13526162 -0.24450592 0.22556361 +H 11.08366760 12.05260100 11.33332700 0.04704348 0.16685253 -0.02700046 +H 9.40642760 7.43864940 11.88095920 -0.03312514 -0.04326849 0.00054156 +H 11.83998960 7.87554640 11.97140000 0.14741557 -0.21379141 0.02419073 +H 8.92319140 12.90505320 11.12874640 0.27494443 0.47089829 -0.01522560 +H 7.84098720 11.83287140 10.23171880 0.01218772 0.03212155 0.01252487 +H 7.64116820 12.02337880 11.96953320 -0.13182023 0.05329579 0.14810938 +H 6.81499060 9.71204020 12.25910020 -0.21576626 0.22606876 0.34337190 +H 6.94791400 9.53195000 10.52097040 -0.06307699 0.06802484 -0.16124641 +H 7.18107700 8.12492760 11.56989560 -0.03024930 -0.04824888 0.02330143 +H 13.35293360 11.28747600 11.34059240 0.01474358 0.12102363 -0.03114797 +H 13.52678040 10.17441880 12.70428060 0.02430528 -0.01857305 0.09082100 +H 13.66457020 9.57065920 11.05080760 0.07742778 -0.12620747 -0.10268598 +H 10.73827280 10.74533760 8.20416220 0.13270750 0.11383216 0.08103317 +H 9.17928780 10.01793740 8.56935040 -0.07612281 -0.01328289 0.09267886 +H 8.61449320 10.09567460 6.08507420 -0.10698245 -0.10817689 -0.02794063 +H 10.13694360 10.90931260 5.79416520 0.13295201 0.01022765 -0.07081052 +H 9.72745200 8.03782380 7.19573560 -0.06031380 -0.06088700 -0.00410566 +H 11.24244680 8.78267820 6.66634840 0.11215335 0.01430639 -0.12091310 +H 7.84153140 11.99398380 7.53679140 -0.07126366 -0.00781849 0.07201276 +H 9.39505200 12.81057960 7.31348980 0.07398913 0.07387210 0.04234494 +H 8.30321700 12.58998700 5.93956940 -0.09578828 0.11185476 -0.27467972 +H 10.78797760 8.33159140 9.42144340 0.00438764 -0.00802724 0.00873776 +O 11.27771160 8.18116560 8.58904720 0.17370509 -0.10474511 0.26693209 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=0.1 energy=-206.42243176 stress="0.00025362779279421626 -8.214670485847101e-05 4.4557827815733416e-05 -8.214670485847101e-05 0.00024063948692965476 6.72283121608761e-05 4.4557827815733416e-05 6.72283121608761e-05 0.00015707710793728743" free_energy=-206.42243176 pbc="T T T" +C 9.34418080 10.80463860 11.36020160 -0.16352026 0.23735777 0.02229930 +C 8.86032860 9.48184300 11.42641760 0.25311169 -0.00976813 -0.00308754 +C 11.66346800 9.99296280 11.47677640 -0.19024028 -0.02417994 0.04211993 +C 10.72363740 11.03240820 11.38175640 0.29378342 -0.09769150 0.00732460 +C 9.79551680 8.44213260 11.52752440 -0.03980424 0.17127395 -0.01913736 +C 11.16698200 8.68310860 11.55451240 -0.01924456 0.30462976 -0.02017106 +C 8.39104540 11.97373860 11.26599860 0.32846571 -0.27352265 -0.17413625 +C 7.39089700 9.18934300 11.37856400 0.07688941 -0.04430517 0.11429167 +C 13.14486940 10.27099440 11.51662200 -0.28597004 -0.04335440 -0.34458581 +C 9.78848280 9.69971340 7.71789620 -0.13270749 0.11109124 -0.03815218 +C 11.31185780 9.70876060 7.64605180 0.02248098 -0.04919591 0.13483739 +C 9.16234140 11.08737400 7.62669580 0.00221651 -0.18301205 0.16877974 +C 11.92126720 8.31853780 7.82222660 -0.45784692 0.13661303 0.06990274 +H 11.09251500 12.06152100 11.31853260 -0.05017282 0.00868901 0.00346425 +H 9.43670580 7.41843360 11.57750840 -0.09194131 -0.24800731 0.01157114 +H 11.86141920 7.85132180 11.62933280 0.13532737 -0.19736714 0.01564514 +H 8.93292760 12.92142600 11.26260380 0.11129230 0.18743546 0.02793921 +H 7.79785900 11.93633300 10.34487960 -0.14166108 -0.00940144 -0.17263620 +H 7.68713820 11.98581840 12.09798080 -0.24367560 -0.00003661 0.28906670 +H 6.85891400 9.64210220 12.22491920 -0.08640962 0.07293517 0.12033508 +H 6.92018700 9.58946540 10.47400340 -0.11538216 0.10092676 -0.20025367 +H 7.20380140 8.11274440 11.40157880 -0.04762872 -0.17342966 0.00471593 +H 13.37046320 11.25949340 11.10300700 0.04802560 0.13680816 -0.02762090 +H 13.52884680 10.24036140 12.53680340 0.12528014 -0.01753764 0.33927087 +H 13.69898540 9.52686720 10.92975980 0.06031135 -0.06700466 -0.01916381 +H 9.36971580 9.06952340 6.91891800 -0.01694969 -0.06980587 -0.09461773 +H 9.47993900 9.24747520 8.67226400 -0.01951702 -0.08285612 0.15298445 +H 11.70111960 10.37974420 8.42787420 0.03460502 0.04481265 0.05458830 +H 11.62789680 10.13528120 6.68695640 0.08556960 0.09518680 -0.21880852 +H 9.58474500 11.73422440 8.41763980 0.01076627 0.04546956 0.06639300 +H 9.39443300 11.55383600 6.66410760 0.00162469 0.10240482 -0.20321696 +H 11.64943300 7.90458120 8.80088180 -0.00742799 -0.04614386 0.12512188 +H 11.54479280 7.62808200 7.06078960 -0.04442666 -0.14241725 -0.17406000 +H 13.00341000 8.33933640 7.75286540 0.50288987 0.01919807 -0.03387284 +H 7.49030200 10.46989380 8.43032560 -0.16930074 -0.46682944 0.56775577 +O 7.72728680 11.06037200 7.71250620 0.23118726 0.47103452 -0.59488626 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=0.1 energy=-206.39722235 stress="0.00029955350974997827 -6.845974318688548e-05 -3.740703067435498e-05 -6.845974318688548e-05 0.00028984587839518173 -1.0265821998942502e-05 -3.740703067435498e-05 -1.0265821998942502e-05 0.0003336976979061409" free_energy=-206.39722235 pbc="T T T" +C 9.33245800 10.81089720 11.78557100 0.14791872 -0.09919136 -0.04619727 +C 8.86173400 9.50811960 11.48710160 -0.03899436 0.09899165 0.02751215 +C 11.64966820 10.03641840 11.50726160 -0.12318622 0.23813689 0.06991154 +C 10.71213880 11.04365260 11.78585300 -0.02386970 0.00683349 0.00064276 +C 9.78728420 8.49836020 11.20291540 0.41174356 0.68124959 0.14738882 +C 11.16507720 8.76619140 11.21485040 -0.32667304 -0.46380071 -0.10833744 +C 8.37760060 11.93390340 12.09120600 -0.12144572 -0.43132814 -0.04462992 +C 7.39064720 9.21752380 11.46605680 -0.22812829 -0.11781082 -0.04803662 +C 13.12009020 10.32484900 11.54687180 0.27253488 -0.10420673 0.01744801 +C 9.64020960 9.83375040 7.45022580 -0.22488226 0.17399000 0.06940664 +C 9.92135180 11.23232420 8.01123120 -0.13266391 -0.12853876 0.05732394 +C 10.89644400 9.00883980 7.24094300 0.09760780 0.07731851 -0.00039516 +C 8.65301080 12.05700560 8.23491340 0.04784393 -0.36604258 -0.16098314 +H 11.07162620 12.05408260 12.00446140 0.00934436 0.01097742 0.01165189 +H 9.43310220 7.50470960 10.96809340 -0.11410513 -0.37100113 -0.10021196 +H 11.86045420 7.95523860 10.98681360 0.06255262 -0.00393327 -0.01070003 +H 8.89876180 12.87962680 12.20903000 0.19826909 0.32595637 0.05168890 +H 7.63098980 12.05168180 11.29539500 -0.08207266 0.04203505 -0.10789463 +H 7.81192440 11.73558580 13.01291620 -0.04190161 -0.00402824 0.10855591 +H 6.90098980 9.48234380 12.41669520 0.01991689 0.01300500 0.03756122 +H 6.86402520 9.79030640 10.68257260 0.04570350 0.01608161 -0.00229520 +H 7.19528680 8.15099460 11.27798540 0.02515525 0.04627515 0.00178779 +H 13.35300720 11.31962880 11.14882960 -0.00676451 0.12147059 -0.04716688 +H 13.51072580 10.29444640 12.57835140 -0.03546539 -0.00332391 0.00130628 +H 13.69459860 9.58773220 10.96467500 -0.04215303 0.01385765 0.01611894 +H 8.96910680 9.29200880 8.13759800 -0.00206809 -0.02942310 0.01958366 +H 9.09680320 9.92870760 6.49154940 0.00055013 -0.01273100 -0.04446833 +H 10.59396380 11.76857760 7.33062640 0.14465803 0.11909401 -0.14049226 +H 10.45847520 11.13013760 8.96473820 0.06012744 -0.01345535 0.09589699 +H 11.59279680 9.54811200 6.56844780 0.03129992 -0.00686783 -0.02684788 +H 11.41408240 8.87154360 8.20210740 0.01808340 -0.04549296 0.02649336 +H 8.11521580 12.22244060 7.29222140 -0.05447451 0.03529692 -0.10833559 +H 7.96740660 11.53194480 8.91195980 -0.07725715 -0.05003594 0.09525825 +H 8.87448080 13.02964460 8.67182440 0.08136325 0.31093101 0.14091295 +H 10.17303460 7.76802120 5.90758580 -0.22024115 0.04135247 -0.39681851 +O 10.63644860 7.68909420 6.74977080 0.22167395 -0.12164156 0.39736085 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=0.1 energy=-206.36432176 stress="0.000290374677772854 -8.729468286097214e-06 -1.1234872464318012e-05 -8.729468286097214e-06 0.00023814794514320255 -3.133109630256315e-05 -1.1234872464318012e-05 -3.133109630256315e-05 0.0002133707954303461" free_energy=-206.36432176 pbc="T T T" +C 9.35183180 10.83511080 11.41699600 0.31622655 -0.19435163 0.02237589 +C 8.88235760 9.52812040 11.70127860 -0.22126787 0.40993126 -0.11743106 +C 11.67954340 10.05386940 11.65632300 -0.41250518 0.21493434 -0.09756352 +C 10.73886520 11.07081680 11.39828480 -0.20900586 -0.70836928 0.15804125 +C 9.81660760 8.52343660 11.95773520 -0.13732440 -0.07924205 0.02157597 +C 11.18515980 8.77668620 11.93532900 0.06165101 -0.06968661 0.03296222 +C 8.39192440 11.95375540 11.12197000 0.24801614 -0.05753440 0.35568851 +C 7.40006520 9.23833060 11.70897700 0.36871205 -0.00454444 0.33622819 +C 13.15475220 10.32989640 11.64067400 -0.27401037 0.25440832 0.22513738 +C 10.26389380 9.86180420 7.57426800 0.06383329 0.10932631 0.02141484 +C 9.19828740 8.85659460 8.01128120 0.07163784 0.14060303 -0.01764542 +C 9.67570880 11.16968280 7.05061260 0.03633053 -0.10770699 0.11420290 +C 9.78418900 7.51973500 8.44900020 -0.29013625 -0.07099408 -0.36355177 +H 11.09336580 12.06468080 11.17067240 0.16041228 0.46591604 -0.11162197 +H 9.45046200 7.51355740 12.16709140 0.06700464 0.00534803 0.00502010 +H 11.87910800 7.96024640 12.13356620 0.10929968 -0.08755733 0.02401735 +H 8.92287260 12.89777180 10.98050820 0.08971326 0.17469445 -0.06016274 +H 7.80731900 11.75692240 10.22542440 -0.26021289 -0.08834556 -0.38091351 +H 7.67696800 12.09261040 11.94380540 -0.11082023 0.01363397 0.08087998 +H 6.88185760 9.79589700 12.50472600 -0.01274192 0.04586878 0.03131464 +H 6.92324560 9.51884660 10.76998580 -0.14640388 0.10144194 -0.34841740 +H 7.21689840 8.17503500 11.87788840 -0.06276472 -0.21322018 0.02250973 +H 13.36692800 11.31026900 11.20950860 0.07452452 0.19685311 -0.12716053 +H 13.56047340 10.32941960 12.65905600 0.09911475 -0.02398237 0.18091891 +H 13.69638500 9.57951720 11.07495060 0.25741163 -0.34950737 -0.26824702 +H 10.93453400 10.08809300 8.42039000 -0.00352694 -0.00893887 0.01088532 +H 10.89140840 9.41293540 6.78405260 0.03785830 -0.04235636 -0.05892864 +H 8.48252700 8.70626960 7.19032640 -0.09297831 -0.06414030 -0.12591040 +H 8.62372560 9.29666980 8.83854640 -0.06742490 0.02614230 0.12264213 +H 8.99415260 10.95999280 6.20781840 -0.08969093 -0.01083015 -0.11916497 +H 9.07642120 11.65453860 7.83680800 0.01449496 0.04248105 0.02618841 +H 10.31219760 7.03181560 7.61626960 0.04216709 -0.02731120 -0.02521667 +H 10.48611680 7.65439540 9.26540360 0.31181042 0.04859182 0.35797827 +H 8.99813260 6.83301860 8.79075380 -0.04235449 -0.05420667 0.03414374 +H 11.22228600 11.74429400 5.99417440 0.34085428 -0.25106562 -0.41838199 +O 10.66430640 12.13590680 6.67271340 -0.33790409 0.26371671 0.45619188 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=0.1 energy=-206.40240727 stress="0.00016043199399055918 -0.00010281466965717442 2.9692232043834356e-05 -0.00010281466965717442 0.0002729947337401567 -2.7562797650829385e-05 2.9692232043834356e-05 -2.7562797650829385e-05 0.000304237581345189" free_energy=-206.40240727 pbc="T T T" +C 9.32936780 10.80924740 11.53061260 0.06307202 0.25676277 -0.03646391 +C 8.83366920 9.49845720 11.68024080 0.77682477 -0.02317197 0.09416385 +C 11.61909740 10.02323580 11.96107680 0.06070374 0.60849648 -0.06195937 +C 10.70442840 11.05331920 11.67265300 0.05821460 -0.36331320 0.05776960 +C 9.76436640 8.47967940 11.96628900 -0.90307443 -0.01541345 -0.10681546 +C 11.11354080 8.72918660 12.10474440 0.47627219 0.05694251 0.04714629 +C 8.40011720 11.94939320 11.21224040 0.01458753 -0.19379389 -0.04748836 +C 7.38447840 9.20411580 11.53929100 -0.45009655 -0.27006638 0.00714215 +C 13.09562660 10.31364900 12.09680920 -0.31438252 -0.19399666 -0.12420184 +C 10.06386100 10.23256940 7.36044160 0.11961455 -0.11122911 0.10064620 +C 9.23257700 10.11611440 6.08320200 0.15213974 0.37758545 0.05427753 +C 10.62253420 8.88431420 7.82833600 -0.15264724 0.01589265 -0.17314373 +C 8.67709840 11.45910480 5.60166620 -0.13516150 -0.25963492 0.05467561 +H 11.07796700 12.07248620 11.54542020 -0.00441397 0.02754532 -0.00763435 +H 9.38932920 7.46084560 12.07257980 0.00355350 -0.11096925 0.02120433 +H 11.80167760 7.91267540 12.31016620 0.08598296 -0.17374999 0.04099500 +H 8.93171500 12.89861620 11.14179460 0.16913413 0.20353067 -0.01585636 +H 7.87614080 11.78902560 10.26019440 -0.05987832 -0.03566762 -0.13628965 +H 7.62148940 12.05927240 11.97367760 -0.17641276 0.01107192 0.18602616 +H 6.77856400 9.75277940 12.27642180 -0.02159725 0.05508782 0.05610517 +H 6.99617860 9.49147940 10.55187200 -0.01600445 0.04801037 -0.11774561 +H 7.17450100 8.13287500 11.67517800 0.02427969 0.02533702 -0.00087593 +H 13.32873880 11.34582480 11.83263360 0.02328672 0.24443959 -0.05741227 +H 13.43805620 10.14154420 13.12010740 0.08635851 -0.04826535 0.26983323 +H 13.68179120 9.65936380 11.44177620 0.09029189 -0.10162232 -0.09620968 +H 10.91641920 10.91197740 7.19760820 0.02401819 0.03341414 -0.04746781 +H 9.46301280 10.67930860 8.16934060 -0.06728347 0.04572599 0.07168918 +H 8.41207740 9.40939860 6.23491080 -0.26102040 -0.20421468 0.06040538 +H 9.86282440 9.68570260 5.29592400 0.12746306 -0.11572563 -0.17958513 +H 9.79277920 8.23392200 8.16934360 -0.01392353 -0.02400990 0.02299837 +H 11.09491360 8.37287880 6.97227720 0.03962544 0.00592131 0.02608175 +H 7.98127780 11.88556340 6.33583920 -0.07174431 0.05405081 0.08757724 +H 9.47704300 12.18695060 5.44592860 0.21380448 0.16007328 -0.03575273 +H 8.13399100 11.35127620 4.65334740 -0.04707615 -0.00170182 -0.06120946 +H 11.22913980 9.25930500 9.66338300 -0.12248429 0.08159241 0.24516030 +O 11.63382060 8.98587040 8.82493320 0.20797345 -0.06493436 -0.19778564 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=0.1 energy=-206.40466553 stress="0.0003336348209432067 1.508349309699277e-05 1.0238540362553267e-05 1.508349309699277e-05 6.6873501091597e-05 4.800334682302212e-05 1.0238540362553267e-05 4.800334682302212e-05 0.00026438136376531003" free_energy=-206.40466553 pbc="T T T" +C 9.32577440 10.73889840 11.49938120 0.23531117 -0.28730407 0.02904633 +C 8.84853600 9.40703120 11.42470260 0.22263530 0.24176648 0.02495735 +C 11.62446180 9.91331400 11.79092040 0.24703148 0.26877406 0.01280311 +C 10.70058140 10.95843120 11.68289200 -0.36483191 -0.10483262 -0.05213406 +C 9.77581800 8.36807420 11.53169000 0.28669623 0.01276016 0.04142578 +C 11.14390400 8.60787000 11.70914380 -0.36745287 0.02031666 -0.04782671 +C 8.38189520 11.89308220 11.37477980 -0.03736783 0.04565941 0.06638529 +C 7.39154980 9.11960320 11.23593340 -0.10106875 0.02861843 -0.12624492 +C 13.09208020 10.20601780 12.00410560 -0.23185044 -0.55590378 0.05228229 +C 10.15041780 9.79531900 7.55647300 -0.06544054 0.47314062 -0.31306456 +C 10.71746780 11.17621420 7.91254440 -0.17956030 -0.13714108 -0.08118077 +C 8.65561320 9.82669720 7.27570740 -0.01027530 -0.05924943 0.05430476 +C 12.20868800 11.13948340 8.21801980 -0.17468694 0.13253247 -0.20020835 +H 11.05275960 11.98753600 11.73201960 0.09527939 0.17230050 0.01021799 +H 9.42528280 7.33920640 11.47947740 -0.08175749 -0.17594729 -0.02114608 +H 11.83464400 7.77360840 11.78394900 0.13792485 -0.20939541 0.01096665 +H 8.90639120 12.84841120 11.44121760 0.12419716 0.18864242 0.01472414 +H 7.84270200 11.87661640 10.42108380 -0.10769334 -0.02803620 -0.21374216 +H 7.61469840 11.88060180 12.16036140 -0.09798322 -0.02581456 0.11253897 +H 6.78285420 9.57116140 12.02990480 -0.08602564 0.06582191 0.11042327 +H 7.01151320 9.52941680 10.28520740 -0.00106291 0.00916164 -0.02004308 +H 7.19371700 8.04328720 11.23701340 -0.01857357 -0.14019721 -0.00747992 +H 13.36112760 11.19787560 11.65844740 0.09051802 0.44094848 -0.16524159 +H 13.35226760 10.14234620 13.06959800 0.02862964 0.00557501 0.12261454 +H 13.72210860 9.47394740 11.47701220 0.01175212 0.00990499 -0.00767087 +H 10.66343720 9.39950420 6.66885480 0.08717104 -0.08342659 -0.09659584 +H 10.34530100 9.10556100 8.37752000 0.09094434 -0.29798695 0.38548843 +H 10.17301460 11.56350160 8.78572780 -0.03512761 0.05685220 0.11232244 +H 10.51189860 11.88124380 7.08770260 0.03791148 -0.02049700 -0.01975135 +H 8.11742580 10.24382180 8.14471940 -0.05284804 0.06811952 0.15761970 +H 8.42809880 10.47510780 6.42118900 0.02751533 0.11707536 -0.13279378 +H 12.41574180 10.47476460 9.05434400 0.07522242 -0.23388531 0.29829653 +H 12.77791980 10.78293720 7.35487540 0.13705069 -0.09429170 -0.19204841 +H 12.58639660 12.13217120 8.47361400 0.10486230 0.23041050 0.08720599 +H 8.31299820 7.92925740 7.64254400 0.01877551 -0.04168008 0.06164079 +O 8.11466440 8.55021760 6.92072520 -0.04582180 -0.09279156 -0.06809193 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=0.1 energy=-206.4797544 stress="0.0002702454051437873 -4.038310081424951e-05 5.301369330778841e-06 -4.038310081424951e-05 0.0002984522516382983 -7.109983913204284e-06 5.301369330778841e-06 -7.109983913204284e-06 0.00026087807334955216" free_energy=-206.4797544 pbc="T T T" +C 9.34619900 10.73402840 11.43014340 -0.18804492 0.19688369 -0.01276893 +C 8.87085040 9.40968980 11.34326140 0.24121543 -0.22356285 0.04167689 +C 11.66391580 9.92870120 11.50937560 -0.16851545 -0.16002178 -0.00366697 +C 10.71892520 10.96419960 11.51618300 0.31083657 -0.17968547 -0.00047676 +C 9.80883860 8.35836380 11.34941100 0.16151728 0.87388783 0.03044048 +C 11.18307340 8.61415720 11.42402700 -0.13104795 0.04300163 0.00261549 +C 8.39292620 11.90378120 11.41351300 -0.19252938 -0.48403566 -0.04707289 +C 7.40265380 9.12138860 11.24503380 0.11811097 -0.15235345 -0.17845669 +C 13.13508240 10.21221540 11.61046240 0.03126551 0.12770133 0.02765376 +C 10.25173660 10.08330980 7.81808920 -0.35698844 0.01343474 0.01027409 +C 9.54176520 11.38484480 7.43946900 0.25967098 0.00684656 0.00135115 +C 9.40834040 8.83829920 7.55718800 0.00232708 0.09845327 0.04201172 +C 10.33324740 12.62784140 7.85047340 0.00405199 -0.12483856 -0.08108865 +H 11.08196000 11.98959000 11.57672160 0.00402290 0.18585902 0.00689016 +H 9.45414040 7.34370780 11.29628020 -0.18783715 -0.56948547 -0.02546566 +H 11.88733940 7.78085560 11.41542620 0.05320314 -0.05842865 0.00256095 +H 8.91719960 12.85347760 11.47857720 0.19830319 0.29594617 0.01905561 +H 7.78676000 11.90802600 10.49311320 0.00343197 0.02335767 -0.02825969 +H 7.67867400 11.84644780 12.24910280 -0.02981356 0.02155204 0.05017678 +H 6.85221580 9.51928580 12.10093020 -0.15374276 0.10785354 0.23393750 +H 6.96628060 9.57876100 10.34716840 -0.07990776 0.07450581 -0.11257620 +H 7.21645540 8.04264520 11.18956440 -0.03119930 -0.07183506 0.01049549 +H 13.38462520 11.20048740 11.19999380 -0.00564967 0.03160218 -0.01333934 +H 13.47142860 10.20372780 12.65866060 0.00495529 -0.00498214 0.06487755 +H 13.73046460 9.46467000 11.07484680 0.04579575 -0.10509534 -0.06852619 +H 11.20026360 9.99454180 7.28315200 0.28756611 -0.01679642 -0.17275633 +H 10.49547760 10.11257420 8.88786360 0.05014186 0.01175745 0.18405602 +H 8.55510680 11.40786980 7.91779260 -0.22061784 0.00414191 0.11985589 +H 9.35489700 11.40391920 6.35618080 -0.03228350 0.00637320 -0.14084250 +H 8.40526040 8.97063320 8.01269020 -0.00961518 -0.00385794 0.02416667 +H 9.25420080 8.68990560 6.47808080 -0.00106370 -0.03594778 -0.05187503 +H 10.49748220 12.63768940 8.93495100 0.01804583 0.01417358 0.13753730 +H 11.32300600 12.64441180 7.37052820 0.03084018 0.00545994 -0.03204379 +H 9.81247060 13.55411520 7.57852640 -0.05366929 0.08617309 -0.03439970 +H 10.20866100 7.77552240 8.97685740 0.08201596 0.04991572 0.38775721 +O 10.02378120 7.63940400 8.03546620 -0.06479213 -0.08795380 -0.39377536 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=0.1 energy=-189.88990925 stress="0.000285194974179466 4.423575346181958e-05 2.807143695402499e-06 4.423575346181958e-05 0.0002394750335380752 9.25642017706816e-06 2.807143695402499e-06 9.25642017706816e-06 0.0002206014714055176" free_energy=-189.88990925 pbc="T T T" +C 9.19234540 10.75514800 8.69407380 0.27981448 -0.41793366 0.00841011 +C 8.74114840 9.41414340 8.77048580 0.24936438 0.15352045 0.01286474 +C 11.54130900 9.98366880 8.63221220 -0.56196848 -0.16153913 0.02177998 +C 10.57420840 11.00455380 8.62303860 -0.06135321 -0.09736664 0.00403150 +C 9.70110700 8.39249460 8.75594960 -0.14305746 0.09396438 0.00524581 +C 11.06585780 8.66204080 8.69235140 0.27739455 0.25781945 -0.02379897 +C 8.22017780 11.88573700 8.70370520 -0.10989318 0.35351383 -0.01395905 +C 7.27923800 9.09900920 8.89478120 0.16939329 -0.23501131 -0.36338086 +C 13.00355460 10.30514040 8.61308680 0.00112205 -0.24894364 0.16219726 +C 9.68380640 9.50460200 12.48448280 -0.09059672 -0.14844420 0.00186883 +C 10.71106860 10.61157340 12.67164280 0.02286188 -0.28919304 0.13980768 +C 9.81579440 8.39551020 13.52695660 0.18101866 0.16449637 0.04146496 +H 10.90687380 12.04207000 8.55520460 0.04035614 0.11870955 -0.01288407 +H 9.36576300 7.35526820 8.80557500 -0.02774136 -0.07547546 0.00522792 +H 11.78279140 7.83979620 8.68899940 0.02847215 -0.08425529 0.00274413 +H 8.72537000 12.85928320 8.64021400 0.03348784 -0.01765239 0.00621457 +H 7.51454200 11.82464980 7.86402060 -0.07789798 -0.03684988 -0.11397841 +H 7.60979820 11.89401180 9.61717980 -0.04006607 -0.03484009 0.12243296 +H 6.86368180 9.50213680 9.81673500 -0.17524133 0.16529766 0.37515737 +H 6.69961240 9.53204960 8.06774960 -0.06937663 0.05205464 -0.06857180 +H 7.10993420 8.01440240 8.88829360 -0.02011349 -0.02708101 0.02521059 +H 13.21188960 11.20017880 8.03136920 0.06663625 0.31970451 -0.20878411 +H 13.37651160 10.48563400 9.63169880 0.04169721 0.02420229 0.09623269 +H 13.58648220 9.47792900 8.19452060 0.09087386 -0.09765723 -0.05223741 +H 8.67548720 9.94217560 12.52347160 -0.08986924 0.07848435 0.01294024 +H 9.79602620 9.07530480 11.47711360 0.02492014 -0.00906639 -0.10039924 +H 10.61433720 11.03853500 13.67650060 -0.01609891 0.12730872 0.18975186 +H 11.72594760 10.17526180 12.60994840 0.13993741 -0.03781825 -0.03476195 +H 9.65082820 8.77963200 14.54338400 -0.00671152 0.03939262 0.07806992 +H 9.09514280 7.59263140 13.35940800 -0.18010701 -0.16742576 -0.07016314 +H 10.81963420 7.94600300 13.50573120 0.05428050 -0.02064252 -0.00968847 +H 10.55865720 11.33349800 10.86130660 0.00403164 -0.01927892 -0.10124683 +O 10.56292280 11.69389380 11.76940220 -0.03556987 0.27800596 -0.13779883 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=0.1 energy=-189.84754074 stress="0.0002534266913701803 -6.718552661581816e-05 -3.46429346673937e-06 -6.718552661581816e-05 0.0002643434216313338 2.2164110709759773e-05 -3.46429346673937e-06 2.2164110709759773e-05 0.00014319760195067753" free_energy=-189.84754074 pbc="T T T" +C 9.20970440 10.76644900 8.67365320 -0.02030068 -0.37965706 0.01324200 +C 8.75594380 9.42204300 8.62038980 0.37026707 0.07466793 0.01494842 +C 11.54147440 9.98951860 8.50175980 0.08695205 0.76825036 0.03237517 +C 10.58213260 11.01574480 8.61211520 0.21666086 -0.06422825 -0.01030792 +C 9.71681540 8.40330540 8.48634180 -0.42741446 0.27873850 0.04024223 +C 11.08271660 8.68539760 8.42732480 -0.02627674 -0.63787546 -0.05357156 +C 8.23105700 11.89562620 8.81097780 0.38819876 0.13841006 -0.45004854 +C 7.29383440 9.10002380 8.72276920 0.14739059 -0.08758339 -0.20013135 +C 13.01435500 10.31339760 8.50515100 -0.23200871 -0.20915566 -0.09285377 +C 10.26608680 10.01654800 13.64844020 0.05633882 0.28193352 -0.19610061 +C 10.20767900 9.91465220 12.12891760 0.57350595 -0.24682400 0.24483716 +C 10.01641800 11.44468340 14.14462380 0.07395649 -0.20547734 -0.49604700 +H 10.92749680 12.05342900 8.66153160 0.00193782 0.00145854 0.00371957 +H 9.37154640 7.37101160 8.43461340 0.00983108 -0.13068572 -0.01304250 +H 11.79375560 7.85879600 8.32495240 -0.01376018 0.05632665 0.01220795 +H 8.74927120 12.86377660 8.81392300 -0.01134068 0.02801781 0.03783275 +H 7.51724980 11.90546380 7.97699980 -0.12252427 -0.00089416 -0.09232758 +H 7.65029100 11.81622260 9.72273280 -0.31295982 -0.04093661 0.49771468 +H 6.87324280 9.44174220 9.67250640 -0.10936702 0.09019542 0.24604904 +H 6.71654520 9.58843560 7.92647740 -0.08180035 0.06995639 -0.08787231 +H 7.12287420 8.02202700 8.64567940 -0.03509031 -0.13637844 0.00907225 +H 13.22912060 11.23490280 7.96201560 0.02353085 0.24014981 -0.15603133 +H 13.37992040 10.44930540 9.52618120 0.08526149 0.02854269 0.29916546 +H 13.60185260 9.50598180 8.05508780 0.06238666 -0.09786725 -0.05900242 +H 9.53030140 9.32756880 14.07520560 -0.15989014 -0.15193347 0.09707143 +H 11.25394900 9.67119000 13.98182180 0.10619338 -0.06394385 0.02213579 +H 9.21570740 10.19699240 11.76915680 -0.45800276 0.11359125 -0.16655385 +H 10.93461360 10.61863120 11.67672280 -0.01437674 0.03913240 0.00386398 +H 9.03685840 11.81119120 13.81873280 -0.19566651 0.06531499 -0.03565643 +H 10.04891740 11.50005160 15.22684120 0.01373176 0.02076992 0.49280417 +H 10.77000100 12.14002180 13.74891080 0.07295364 0.04101678 -0.01658598 +H 10.49480800 8.51261300 10.78796420 -0.03244887 -0.02278614 -0.68057201 +O 10.52610300 8.56706820 11.74878000 -0.03586899 0.13975378 0.73942311 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=0.1 energy=-189.7443433 stress="0.0002331224380327695 -2.779124312634584e-05 6.02523521731319e-05 -2.779124312634584e-05 0.0002421203848339166 -2.1085827593172183e-05 6.02523521731319e-05 -2.1085827593172183e-05 0.0003099410911089485" free_energy=-189.7443433 pbc="T T T" +C 9.21581960 10.73006960 8.67263420 0.21699967 -0.20826248 0.03378598 +C 8.77472740 9.39732920 8.79528940 -0.03857204 -0.44000343 0.04346869 +C 11.55209620 9.94824640 8.63004800 -0.09990943 0.15149393 0.00932500 +C 10.59047100 10.97129780 8.58909420 0.15812606 -0.16822060 0.00251774 +C 9.72178600 8.35594360 8.82434080 0.22583535 0.84351029 -0.07971020 +C 11.09248840 8.63338500 8.74195100 -0.28235151 -0.10179158 0.03188033 +C 8.23917260 11.86443960 8.65012500 0.11529717 -0.02808282 -0.45644406 +C 7.30716500 9.07840560 8.89728400 0.05055418 0.05859565 -0.01858747 +C 13.02809900 10.26301420 8.58942240 -0.21866169 -0.05656332 -0.22569027 +C 10.71805860 9.70282860 12.65880780 0.05788407 -0.09529072 0.10582280 +C 9.52582720 10.63702700 12.65722440 -0.14716275 0.23772796 -0.04854439 +C 10.54066480 8.53257020 13.62916180 -0.40068976 0.23997882 -0.10414894 +H 10.93003800 12.00062460 8.48952040 0.06210913 0.21836553 -0.00829975 +H 9.38505660 7.33123780 8.90279520 -0.13425126 -0.35493996 0.04097547 +H 11.80463680 7.81081720 8.76163160 0.13840218 -0.12794318 0.00903120 +H 8.75220640 12.82036760 8.50960960 0.05427167 0.13533187 0.01299791 +H 7.51309900 11.74867180 7.82851080 -0.03617626 0.01011355 0.01965165 +H 7.67671440 11.91870880 9.57847440 -0.23752953 0.02975999 0.40630972 +H 6.85402920 9.53698900 9.78690500 -0.04240991 0.07042949 0.11975706 +H 6.74553600 9.46366620 8.03510780 -0.05277129 0.04642621 -0.10267036 +H 7.13142500 7.99943240 8.95262520 0.01328155 -0.13523948 0.01146758 +H 13.22449000 11.18234560 8.02237340 0.01545920 0.06306500 -0.01718180 +H 13.43199600 10.40541800 9.59733300 0.08622641 0.02741011 0.22420799 +H 13.59607400 9.44913160 8.11952660 0.03582413 -0.04735876 -0.00464089 +H 10.88726600 9.33481420 11.64038280 0.03344236 -0.07794335 -0.20620503 +H 11.61281720 10.27806140 12.94542620 0.13138909 0.07161668 0.04107347 +H 8.63631420 10.11608380 12.27049100 -0.07586066 -0.06537797 -0.05198898 +H 9.29080080 10.95233020 13.68933840 0.01448998 0.02821730 0.11449713 +H 9.65004100 7.93857800 13.36681200 0.04031467 -0.01653037 -0.00982212 +H 11.40123500 7.86765640 13.62151680 0.29450249 -0.21713182 -0.01922069 +H 10.39785220 8.89516560 14.65632040 0.01559776 0.00716529 0.09148705 +H 10.63878480 11.92847000 11.68670080 0.63952332 0.08530601 -0.11773615 +O 9.69859760 11.80934400 11.83896800 -0.63318436 -0.18383386 0.15263433 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=0.1 energy=-189.81256154 stress="0.0003327260135239143 -1.1498626156959587e-05 3.072669352484912e-05 -1.1498626156959587e-05 0.00018391307560889858 1.835684631655312e-05 3.072669352484912e-05 1.835684631655312e-05 0.0002925674759665049" free_energy=-189.81256154 pbc="T T T" +C 9.20300260 10.71142620 8.43804640 0.20726881 0.38246142 -0.05486773 +C 8.77382740 9.39136980 8.67149520 -0.21883918 0.02208456 -0.01032219 +C 11.54354620 9.99480620 8.58962380 0.32584960 -0.43466262 0.07705890 +C 10.57986060 10.98726120 8.40227420 -0.27769037 -0.18800499 0.03254246 +C 9.73223560 8.39396180 8.86846440 0.57089008 0.47513198 -0.06124933 +C 11.10558380 8.67879820 8.82951140 -0.53030472 0.47350278 -0.08413486 +C 8.21340500 11.83401060 8.22424320 -0.13155683 -0.65370589 0.05112862 +C 7.30675020 9.05723700 8.68273560 0.08057117 -0.05302235 0.14956597 +C 13.02151440 10.31841680 8.56025900 -0.47779953 0.18267183 0.12493825 +C 10.30105560 10.65607420 12.29476260 -0.13080458 0.07575755 -0.02349943 +C 10.11287980 9.37492140 13.09562580 -0.15153624 0.10045120 0.01857773 +C 8.99379460 11.42817760 12.09657220 0.03240743 -0.41527427 0.21880936 +H 10.90484280 12.00996340 8.21828040 0.04716442 0.17784207 -0.04044534 +H 9.40728560 7.38131440 9.04208780 -0.16854807 -0.50784689 0.09130441 +H 11.82516660 7.88035680 8.97015240 0.22164848 -0.20364513 0.03610754 +H 8.71064920 12.77583220 8.02726120 0.25576712 0.40389344 -0.08617204 +H 7.53976920 11.61666320 7.38100420 -0.01602508 0.00983670 -0.05256609 +H 7.56873820 11.96547600 9.10382300 -0.07117002 0.02866520 0.11812730 +H 6.75201880 9.65390240 9.42221680 -0.00895938 0.04327657 0.06681730 +H 6.84242460 9.26201160 7.71186320 -0.09135088 0.04720157 -0.20501023 +H 7.14182540 7.99830600 8.91375300 -0.00803931 -0.07234648 0.02274679 +H 13.21744900 11.19299740 7.93484080 0.06822774 0.15840633 -0.14279252 +H 13.39056980 10.55527740 9.56610680 0.05779437 0.02114711 0.17461772 +H 13.60979420 9.48510420 8.18389160 0.18862019 -0.30398538 -0.14248374 +H 11.04177940 11.28548260 12.80310600 0.13079859 0.09699199 0.08769003 +H 10.72167280 10.40050100 11.31169640 0.04644758 -0.03698198 -0.13476116 +H 9.75032600 9.60875380 14.10920760 0.00545360 -0.01152970 0.02710708 +H 9.34027940 8.74912640 12.61079560 -0.05427554 -0.07376168 -0.04189428 +H 8.55255520 11.72459620 13.05834120 -0.01633364 0.04569054 0.07625111 +H 9.14751720 12.32628560 11.50330660 0.06857900 0.31554145 -0.20621638 +H 8.25454120 10.80503400 11.57423900 -0.06856321 -0.03216833 -0.06448310 +H 11.66086280 8.39853040 12.40796820 0.08259448 -0.05434352 -0.21539764 +O 11.32129220 8.63648040 13.28451820 0.03171392 -0.01927510 0.19290549 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=0.1 energy=-189.86623855 stress="0.00018180280264891007 -3.521607996740531e-05 2.903306626504982e-06 -3.521607996740531e-05 0.00025726862110507216 1.3962168533473086e-05 2.903306626504982e-06 1.3962168533473086e-05 0.00031855075986888355" free_energy=-189.86623855 pbc="T T T" +C 9.20013820 10.78430060 8.71924180 -0.72231395 -0.23690206 -0.00229235 +C 8.73581320 9.44372300 8.63690260 0.51185393 0.17613895 -0.00266029 +C 11.52702540 10.01929300 8.60061140 -0.16382759 -0.00534100 0.04093174 +C 10.56048820 11.03854800 8.69882500 0.71942578 0.03053191 -0.00505010 +C 9.69306220 8.42805920 8.52551920 0.09052596 0.09642705 0.01164322 +C 11.06503180 8.70252980 8.50760260 -0.03822400 0.10047563 0.00775271 +C 8.21186980 11.91326060 8.82236820 0.00111977 0.05611643 0.03741069 +C 7.28156360 9.12104140 8.67434820 -0.41352152 -0.09897295 -0.03877312 +C 12.99798960 10.33602700 8.63441300 -0.12339764 -0.15064799 -0.30417285 +C 10.85355660 10.39479340 12.69555940 -0.43153138 0.50434669 0.14065593 +C 9.56454080 9.58707820 12.71402500 -0.12776937 -0.03944039 0.04671973 +C 10.88713000 11.44418620 13.81427960 -0.31060715 -0.35244093 -0.11550407 +H 10.90612060 12.07597780 8.76360980 -0.03184882 0.00124854 0.00124746 +H 9.35954860 7.39428480 8.46117580 -0.06497412 -0.16163357 -0.01263011 +H 11.77897240 7.88071000 8.42766060 0.02344315 -0.03283520 -0.00010972 +H 8.71984280 12.88320140 8.85816140 0.05719946 0.09049068 0.00740706 +H 7.51863840 11.93208840 7.96838760 -0.02543085 -0.03523048 -0.07270338 +H 7.58414540 11.83303960 9.72356000 -0.00467511 -0.04965407 0.05019884 +H 6.81305840 9.45357760 9.61436520 -0.00109709 0.02842242 0.03634150 +H 6.72688660 9.61674640 7.85915060 0.02591894 0.00095651 0.01396976 +H 7.10515020 8.03940900 8.58717460 0.03582225 0.02683603 -0.00148597 +H 13.21802520 11.26255700 8.09168640 0.03653630 0.12113696 -0.04364128 +H 13.35141720 10.46423360 9.66043460 0.08781233 0.03650270 0.29534613 +H 13.58852020 9.52768540 8.17788700 -0.00463981 0.01769310 0.03098338 +H 11.69112720 9.71313580 12.78882840 0.45226721 -0.37469614 0.06213119 +H 10.94553400 10.88722680 11.71837660 0.05559677 0.07155323 -0.19069071 +H 9.40906600 9.14918280 13.71080760 0.00220146 -0.01366609 0.11874772 +H 8.69280000 10.24454760 12.51741460 0.02214330 0.08194555 -0.00296057 +H 10.85504160 10.95876340 14.79850040 0.00181247 -0.03522106 0.11665598 +H 11.78855260 12.04786900 13.77232820 0.36446540 0.25476996 -0.03083483 +H 10.02269680 12.12071920 13.75713140 -0.04748596 0.06080567 -0.03693192 +H 9.66776040 8.80109780 10.90822020 0.00860103 0.02228139 -0.07963017 +O 9.56653720 8.47824280 11.82336040 0.01459883 -0.19199747 -0.07807161 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=0.1 energy=-189.78743669 stress="0.00023804941668014134 -1.868258443632384e-06 -1.045761733287177e-05 -1.868258443632384e-06 0.00024423858451049494 -7.760786069760131e-06 -1.045761733287177e-05 -7.760786069760131e-06 0.00032572761531086253" free_energy=-189.78743669 pbc="T T T" +C 9.16825300 10.77168760 8.65634340 0.16891288 -0.40599499 0.03078438 +C 8.72086680 9.43151180 8.78881640 0.63792420 0.13870803 -0.07059703 +C 11.50501540 10.00806860 8.59192020 -0.05325126 -0.04819260 -0.00530184 +C 10.54397580 11.03074300 8.55992140 -0.08621255 -0.40772606 0.03765414 +C 9.69725120 8.41525700 8.82126000 -0.59418082 0.00327305 0.03951389 +C 11.05722460 8.68357800 8.72427960 -0.14911190 0.59631682 -0.04148718 +C 8.18833360 11.89595140 8.61054560 -0.34456390 0.16593709 -0.10295265 +C 7.25866840 9.10881220 8.85940900 0.09894097 -0.06240835 0.24623640 +C 12.97577260 10.32426500 8.52528780 -0.30651704 0.30220316 0.18959730 +C 10.04430320 9.44969480 13.19389880 0.08096819 0.03549417 0.05069230 +C 10.42850160 10.57996600 12.25222940 -0.01319907 0.10413169 0.02086237 +C 11.05193260 8.30205740 13.14422760 -0.28117242 0.00385967 -0.13972014 +H 10.87334000 12.06283360 8.46292640 0.06712298 0.19965713 -0.01636854 +H 9.35427980 7.37996940 8.91779420 0.05299383 -0.00016313 -0.00088358 +H 11.77206920 7.87346960 8.74632200 0.27159526 -0.31044944 0.01687137 +H 8.68606540 12.86600760 8.54646460 0.12418233 0.16200270 -0.01412242 +H 7.50702800 11.81333720 7.74473060 0.03541968 -0.02434284 0.02525274 +H 7.53939280 11.92295260 9.49958200 -0.02774466 -0.03806465 0.07064725 +H 6.77038200 9.60720920 9.71185220 -0.03293342 0.02712130 0.02610101 +H 6.73006100 9.43882280 7.96068340 -0.14275919 0.08748405 -0.22288918 +H 7.10043220 8.03118420 8.96929980 -0.04017212 -0.12477248 0.00570105 +H 13.16390660 11.22280780 7.92702900 0.03295837 0.09481724 -0.08623639 +H 13.37610180 10.52078720 9.53073020 0.04419941 0.00579368 0.09868881 +H 13.54496760 9.50302600 8.10254000 0.23726644 -0.35535471 -0.18707126 +H 9.95975420 9.85065420 14.21528860 -0.00234534 0.01183236 0.06663878 +H 9.04381220 9.08481780 12.91857060 -0.13041633 -0.08047251 -0.04829513 +H 11.39626700 11.00809920 12.54622180 0.11798776 0.03806964 0.06524880 +H 10.54298180 10.19815080 11.22884500 0.02036590 -0.10234105 -0.20145001 +H 12.05185700 8.64113800 13.41990740 0.29341015 0.09846440 0.08507857 +H 10.77075620 7.49601980 13.82811560 -0.03170244 -0.13820097 0.12440394 +H 11.10969860 7.87556320 12.13277740 0.02168382 -0.02002538 -0.07510218 +H 8.67965780 11.38361000 11.87765180 -0.15046513 -0.05939647 -0.08723305 +O 9.51332880 11.68417440 12.27146400 0.08081542 0.10273946 0.09973743 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=0.1 energy=-189.75778256 stress="0.00023910682194870286 3.8402376617677836e-05 1.8257531423342064e-05 3.8402376617677836e-05 0.00021958842454231374 -5.892186839729475e-05 1.8257531423342064e-05 -5.892186839729475e-05 0.000245202654251588" free_energy=-189.75778256 pbc="T T T" +C 9.18937320 10.78686940 8.61386900 0.35778737 -0.34847537 -0.10471544 +C 8.72276820 9.46622920 8.41806440 -0.02063395 0.02464521 0.02376542 +C 11.49496100 10.03332840 8.22702580 0.37674820 -0.51807867 -0.14181355 +C 10.57225920 11.02724060 8.51014380 -0.69832775 0.39787376 0.15665621 +C 9.65776820 8.45837100 8.12949580 -0.26699496 0.06066111 0.03421260 +C 11.01891060 8.72830840 8.03317060 -0.16273819 0.34060806 0.07262786 +C 8.23755160 11.90436580 8.91709860 0.15955242 -0.01578389 -0.01713228 +C 7.25102300 9.14854140 8.51212960 0.18427941 0.03246528 -0.17761661 +C 12.96750880 10.33840120 8.15813340 -0.04959971 0.22327989 0.07108472 +C 10.50199880 9.34772440 13.04894520 -0.06155440 0.04005289 0.18826589 +C 9.86392640 10.71459100 12.87193540 -0.04812377 0.14778835 -0.15182269 +C 10.88435220 8.71337680 11.71996920 0.40591086 -0.01205907 0.31072269 +H 10.91768220 12.05035700 8.66157900 0.10147568 0.14193960 0.01400535 +H 9.29645740 7.43687120 7.97857040 0.01562871 0.00442370 -0.00671365 +H 11.71117900 7.92691740 7.81082580 0.24952026 -0.25420078 -0.07847755 +H 8.76188120 12.86049560 9.00669100 0.06420408 0.12267285 0.01989496 +H 7.47772720 12.00661900 8.13620800 -0.17584489 0.03346153 -0.18592439 +H 7.69769600 11.72759520 9.85286340 -0.12340367 -0.03262057 0.23235718 +H 6.83745140 9.42549700 9.48940120 -0.06436612 0.04134525 0.15966209 +H 6.67055860 9.70314860 7.75627820 -0.00910802 0.00781179 0.00491714 +H 7.06758560 8.07995880 8.35468420 -0.02383812 -0.09488379 -0.00103564 +H 13.15757580 11.29885580 7.65552160 -0.01030730 0.00178895 -0.00032001 +H 13.40593960 10.41517740 9.16541020 0.00800127 -0.00102414 0.07035190 +H 13.52049260 9.56328700 7.62371320 0.08376424 -0.18320853 -0.12211110 +H 11.37809720 9.46094840 13.70515120 0.10022803 -0.02083212 0.00382202 +H 9.79498780 8.69847660 13.59371640 -0.05180093 -0.07379244 0.00989351 +H 10.54936020 11.39345260 12.34282060 0.06535100 0.00495944 -0.05181481 +H 8.95650800 10.63237740 12.24568640 -0.08598088 -0.05212290 -0.09904859 +H 11.62647220 9.32616800 11.19498440 0.07798554 0.07796393 -0.09858137 +H 11.32571540 7.72023960 11.86770160 0.01570625 -0.09765366 -0.01062524 +H 10.02999340 8.60868620 11.06113760 -0.41239530 -0.05627693 -0.32452031 +H 8.97940680 10.80971700 14.62513660 -0.03741130 -0.04178934 0.01672926 +O 9.56154840 11.38319360 14.09747920 0.03628591 0.09906063 0.18330442 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=0.1 energy=-189.74943886 stress="0.00028184326505433925 -6.3330221326869585e-06 -6.30916396405327e-05 -6.3330221326869585e-06 0.00017356951561379322 9.09598218498733e-06 -6.30916396405327e-05 9.09598218498733e-06 0.0003019945826936386" free_energy=-189.74943886 pbc="T T T" +C 9.14054040 10.82666200 8.66544540 0.28318304 -0.46126500 0.00235324 +C 8.68110060 9.48467980 8.72458780 0.77842496 0.19702290 -0.03934624 +C 11.46874920 10.03618400 8.52320080 0.30253020 0.14048395 0.01389991 +C 10.52531900 11.06103140 8.56145500 -0.59243382 0.19701146 0.02746535 +C 9.63962200 8.45569640 8.67133340 -0.15293756 0.37213699 -0.01425997 +C 11.00404160 8.72701300 8.57236800 -0.19336637 -0.41394677 0.02875841 +C 8.16812660 11.96626500 8.72343660 0.14728659 0.02932170 0.04721727 +C 7.23301720 9.17348760 8.84435840 -0.45155357 -0.22091946 0.03286841 +C 12.94521100 10.33828620 8.49756420 -0.22191553 -0.06348761 -0.14935209 +C 9.78666360 9.75761160 13.25339260 0.19791446 -0.10365709 -0.20835825 +C 10.87065080 10.07281200 12.21879780 0.12050009 -0.04729054 0.46778559 +C 8.92258540 10.97051860 13.57510740 -0.31008453 -0.39100870 -0.21299275 +H 10.86012300 12.09754420 8.51963940 0.10136415 0.15226175 -0.00351011 +H 9.29550180 7.42445440 8.71219520 -0.02413448 -0.18676976 0.01538777 +H 11.71259020 7.89682160 8.55402040 0.04304266 -0.01734932 0.00313914 +H 8.68411320 12.92971800 8.66522140 0.05686389 0.13389597 0.00089348 +H 7.44733000 11.92183900 7.90110600 -0.18218892 -0.00668451 -0.19005769 +H 7.58234280 11.95278260 9.65258980 -0.07547120 -0.00580097 0.12621585 +H 6.79344500 9.58985000 9.76295900 -0.01752845 0.05747731 0.10173006 +H 6.64930760 9.59412680 8.01292460 -0.04966038 0.05536426 -0.09893858 +H 7.05046600 8.08928300 8.85703440 0.02946113 0.00680669 0.00184086 +H 13.14945360 11.30578560 8.02915000 0.03186983 0.17181353 -0.05387688 +H 13.34764420 10.36332440 9.51493900 0.08609732 0.00027433 0.24322139 +H 13.49924000 9.57176180 7.94518900 0.07503040 -0.11434208 -0.05943411 +H 9.17884040 8.92290800 12.86983140 -0.07121418 0.00836296 -0.00570573 +H 10.26810740 9.38705180 14.17364860 0.05836614 -0.00027251 0.08233862 +H 10.41995960 10.33101600 11.25969840 -0.11520744 0.06261123 -0.27457165 +H 11.46036880 10.94913940 12.56067000 -0.01834404 0.00603378 -0.03885334 +H 8.41136740 11.33779460 12.67418860 -0.02212355 0.06461509 -0.07455204 +H 8.14761400 10.71572420 14.30782440 -0.07334946 0.01462352 0.08860825 +H 9.51524140 11.78421040 13.98126400 0.26326125 0.38399969 0.17593636 +H 12.15915780 8.69286620 12.77895700 0.02972664 0.00110770 0.11344062 +O 11.73905880 8.96501420 11.94632840 -0.03340927 -0.02243047 -0.14929113 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=0.1 energy=-189.79616915 stress="0.00023216062771798003 6.768261288562176e-06 -1.574895031697619e-06 6.768261288562176e-06 0.00011395818515241689 -5.501560118633333e-05 -1.574895031697619e-06 -5.501560118633333e-05 0.00024077879117183533" free_energy=-189.79616915 pbc="T T T" +C 9.21317420 10.77561180 8.65440500 -0.04407614 -0.20909779 0.00306382 +C 8.77183300 9.43347240 8.74606240 -0.12835956 0.10042292 0.00875564 +C 11.54446260 10.01325820 8.57451140 0.09610419 0.43151596 -0.02667018 +C 10.57920760 11.03639780 8.56359800 0.17053202 -0.28962859 0.01114447 +C 9.72746140 8.41764780 8.73323500 0.16313177 0.05441994 -0.00831604 +C 11.09551140 8.69902140 8.65102480 -0.27320036 -0.09081067 0.01644958 +C 8.23129420 11.90396560 8.68443940 -0.14728505 0.17562871 0.01693850 +C 7.30625720 9.10680740 8.87366220 0.22664406 0.16462498 0.08316143 +C 13.01576860 10.35023980 8.56543620 -0.26940554 -0.29298545 0.15289488 +C 10.01936620 9.46965600 13.18453340 0.23137578 0.19361369 -0.08569384 +C 10.29425300 10.49561000 12.08385000 -0.27072829 -0.22817721 0.09840936 +C 8.93243420 8.48099120 12.78862420 -0.03735236 0.04126342 0.13108464 +H 10.91152800 12.07039740 8.50823800 0.07097263 0.21202005 -0.00767328 +H 9.39850660 7.38108760 8.79491340 -0.04389942 -0.14158510 0.01111099 +H 11.81096840 7.88294760 8.65533660 0.18111476 -0.20014106 0.00012826 +H 8.73026900 12.87732860 8.61236220 0.06771576 0.05393530 -0.01551097 +H 7.49995120 11.84285060 7.86583220 -0.04747790 -0.03842809 -0.10065667 +H 7.64197060 11.90555440 9.61379880 -0.03127025 -0.02837689 0.09725376 +H 6.87861240 9.53511100 9.79259080 -0.02919882 0.03816810 0.07869190 +H 6.72428960 9.51530740 8.04100180 -0.12036552 0.08453557 -0.17867568 +H 7.14359320 8.02906360 8.90230840 -0.03284359 -0.26188718 0.00821415 +H 13.22875520 11.22019660 7.94825280 0.05405408 0.30658799 -0.23009718 +H 13.36038160 10.57928800 9.58263100 0.03759948 0.04275336 0.13659784 +H 13.61282940 9.50959300 8.19773320 0.09434891 -0.11069394 -0.06140614 +H 10.96243380 8.94581980 13.40705180 0.02111996 -0.05507494 0.00407779 +H 9.73535140 10.00072700 14.10565860 -0.06112072 0.05619853 0.14318118 +H 10.58269540 9.98030060 11.16357480 0.06566953 -0.08585192 -0.16882671 +H 9.36677840 11.05355400 11.85615060 -0.09121135 0.05974578 -0.01608000 +H 9.21642920 7.93475180 11.88676200 0.06219237 -0.15935982 -0.24141749 +H 8.74422960 7.74954920 13.58429980 -0.02264135 -0.05468456 0.05339509 +H 7.98594240 8.99371060 12.57561200 -0.13185644 0.06282975 -0.02070905 +H 11.14861760 11.87646540 13.17777000 -0.07890563 0.18814191 0.30922726 +O 11.36439720 11.38967080 12.37161940 0.31862299 -0.01962273 -0.20204731 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=0.1 energy=-189.75442761 stress="0.0002587600858842841 3.460069837513885e-05 -3.864198191151137e-05 3.460069837513885e-05 0.00024921848491374517 3.7506663884531452e-06 -3.864198191151137e-05 3.7506663884531452e-06 0.00023010038045363546" free_energy=-189.75442761 pbc="T T T" +C 9.17794240 10.71724200 8.37913120 0.13226700 -0.06464503 -0.01454973 +C 8.73938600 9.40413380 8.64446160 0.14470992 -0.09636613 0.01179519 +C 11.50419500 9.94201260 8.30095920 0.41787430 -0.47486421 0.09975598 +C 10.55223040 10.94875120 8.20612940 -0.41158764 0.31920143 -0.00866694 +C 9.69926940 8.38339920 8.73354740 -0.01912039 -0.01199057 -0.00110947 +C 11.06162420 8.63452520 8.56905760 -0.33940414 0.49658598 -0.05890347 +C 8.19465740 11.85197040 8.29109900 0.16620598 -0.01982760 -0.02704558 +C 7.28208300 9.09741320 8.83126720 0.02797263 0.03237016 0.00969886 +C 12.98008660 10.24295500 8.17080360 -0.49294769 -0.00558174 -0.44222482 +C 10.39307440 10.78699180 13.05519320 -0.01901834 0.00305531 -0.06507833 +C 10.02634240 9.32931380 12.78396460 0.26166670 0.21019130 0.21244937 +C 10.69174940 11.56292760 11.77200860 -0.05828727 -0.38961128 -0.04067894 +H 10.87711980 11.97283240 8.00122640 0.04504638 0.03180308 -0.00955339 +H 9.36369600 7.36212500 8.93601000 -0.00303677 0.00734545 0.00382121 +H 11.77478640 7.82310060 8.64335940 0.22870762 -0.24096260 0.02661441 +H 8.70421380 12.80418720 8.10160060 0.02633312 0.06329743 -0.01205643 +H 7.46582060 11.69282560 7.48612420 -0.10773515 -0.01996316 -0.11519138 +H 7.61641700 11.95704680 9.21824180 -0.07879855 0.01258021 0.13485563 +H 6.86775660 9.60640380 9.71045000 -0.04941599 0.10736542 0.16742885 +H 6.68112000 9.42967200 7.97707600 -0.08915020 0.06605670 -0.17778868 +H 7.10856400 8.02695080 8.96096540 0.00959468 -0.21001130 0.02927677 +H 13.14855680 11.12698520 7.54558300 0.03320919 0.11862289 -0.05314955 +H 13.42893820 10.43576400 9.13888560 0.23375886 0.10213321 0.53230901 +H 13.51666900 9.40648580 7.71774560 0.12400031 -0.19994692 -0.07752494 +H 9.56547120 11.25869040 13.60618920 -0.05012662 0.03106717 0.04135686 +H 11.27153800 10.81715240 13.72304780 0.04094014 -0.01539786 0.03297206 +H 9.14254500 9.27106060 12.14762020 -0.29002295 -0.01116997 -0.20365304 +H 10.84671380 8.83369520 12.24135420 0.15155403 -0.08867275 -0.13794356 +H 9.81606240 11.57442240 11.10918920 -0.05731454 0.04062467 -0.03575907 +H 10.97852380 12.59405000 11.97794960 0.07348676 0.27856116 0.06458548 +H 11.50401060 11.08676620 11.20148880 0.03096746 0.02841976 0.00355836 +H 10.44697360 8.64926820 14.57989080 0.14469845 0.01670258 0.07948704 +O 9.69423900 8.60274480 13.96958540 -0.22702732 -0.11697277 0.03091224 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=0.1 energy=-206.45120334 stress="0.0002830806442385456 5.5237305831993824e-05 -4.215628234936731e-05 5.5237305831993824e-05 0.00020886764646016736 3.7461587705624325e-05 -4.215628234936731e-05 3.7461587705624325e-05 0.0003768957879927641" free_energy=-206.45120334 pbc="T T T" +C 9.37530280 10.68612060 8.14286500 0.28006031 -0.10772292 -0.02467515 +C 8.94782280 9.34958920 8.29192780 -0.20023434 0.02538074 0.03183781 +C 11.70404040 9.93316600 7.95895100 0.37594758 -0.51016875 0.01423109 +C 10.74727500 10.94103440 7.97838380 -0.53998711 0.26935153 0.03359969 +C 9.90423680 8.33399500 8.26566320 0.43066950 -0.16844097 -0.03317107 +C 11.26988400 8.60590660 8.10167960 -0.65086520 0.60196831 0.01824170 +C 8.38506280 11.81268760 8.15739820 0.01646536 0.11005472 0.10056388 +C 7.48788960 9.02056480 8.47472720 0.17219705 -0.04680097 -0.05313666 +C 13.17172860 10.26063100 7.83784960 -0.18851875 -0.16699708 -0.15151244 +C 9.35927560 10.43448540 12.89634340 -0.33513866 0.04042279 0.15375849 +C 10.87667980 10.46871940 12.84866040 0.00003544 -0.39944873 -0.06349402 +C 8.78325540 11.28899580 14.02819320 0.51066448 -0.06077964 -0.06595000 +C 11.45893340 9.70115980 11.66017280 0.09182806 -0.07531115 0.42235473 +H 11.06404480 11.98004040 7.86950020 0.06640164 0.10284371 -0.02113747 +H 9.58581740 7.29368940 8.37977760 -0.04213350 0.02456598 0.00819107 +H 11.98517800 7.80023500 8.09733880 0.33637955 -0.38667861 -0.01186260 +H 8.88038860 12.78406740 8.02969320 0.02081226 0.02248460 0.00321109 +H 7.64037820 11.70885200 7.35714600 -0.09356377 -0.02274667 -0.10758574 +H 7.81930940 11.84483920 9.10328660 0.00234215 -0.00411059 0.01783714 +H 7.07342060 9.49884200 9.37194620 -0.04628143 0.06647045 0.12544369 +H 6.88636740 9.37106300 7.62510520 -0.07836020 0.05141145 -0.09485682 +H 7.33483880 7.93841440 8.56823520 0.00347259 -0.04686874 0.01835106 +H 13.34712180 11.04530680 7.09460280 0.03110223 0.12682302 -0.12148334 +H 13.56896620 10.62257860 8.78958120 0.10937835 0.09647437 0.27503107 +H 13.75993860 9.37940200 7.54892580 0.00366440 -0.03185871 -0.01135837 +H 8.96650700 10.80725260 11.92949820 -0.00447057 0.03601776 -0.09948198 +H 11.18862100 11.51318680 12.81191380 0.11549317 0.37182870 -0.01377528 +H 11.25256300 10.05516900 13.80030100 0.02726939 -0.01001303 0.00413738 +H 9.17632800 10.94267700 14.99580080 -0.00883417 -0.00328469 0.02447851 +H 9.06346040 12.34369560 13.89816240 0.00686639 0.07189346 -0.00616777 +H 7.69638520 11.23476940 14.05950080 -0.40666473 -0.03934055 -0.01458680 +H 11.10369920 10.10516240 10.71374260 -0.12023562 0.13992877 -0.30804425 +H 11.17108180 8.64458240 11.70246440 -0.04297784 -0.07612960 -0.01374889 +H 12.55560720 9.74927460 11.66209460 0.08858018 0.02211018 -0.02564463 +H 8.00428240 9.00950820 13.10475820 -0.23191851 0.01823821 0.00407002 +O 8.97022240 9.05332440 13.05259220 0.30055432 -0.04156734 -0.01366516 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=0.1 energy=-206.55926519 stress="0.0002719961671781249 2.9885313128643555e-05 9.304367450173195e-06 2.9885313128643555e-05 0.00026041494088939335 -4.3629091257801986e-05 9.304367450173195e-06 -4.3629091257801986e-05 0.00030505076260316385" free_energy=-206.55926519 pbc="T T T" +C 9.29310620 10.64325180 8.29169080 0.43889479 -0.27248291 0.05668915 +C 8.84992540 9.30831100 8.47920540 -0.15680061 0.34642773 -0.04844904 +C 11.63373640 9.87678540 8.40400120 -0.37761051 0.01540937 -0.03116777 +C 10.67830280 10.89736660 8.25562460 -0.36260247 -0.67085227 0.10624058 +C 9.80519380 8.29675080 8.61307760 -0.38402401 -0.01667746 0.00355109 +C 11.16179400 8.56593920 8.57706020 0.64628383 0.21415350 -0.01938936 +C 8.31763380 11.77191240 8.12592440 -0.25555923 -0.35077437 0.06189029 +C 7.37697920 8.99313480 8.52834300 0.29319770 -0.03833787 -0.08749739 +C 13.09761400 10.19635420 8.41046340 0.04888137 0.07491082 0.01302786 +C 10.25406380 10.34231140 12.03464300 0.06649375 0.15785220 0.09645686 +C 10.30123360 9.71217580 13.42263120 -0.13181957 -0.31991894 -0.26424350 +C 11.35687680 11.38314160 11.84620360 0.01373174 -0.29789204 -0.17601891 +C 9.26181040 8.60675060 13.63008280 -0.06112043 0.46012097 0.26073952 +H 11.01232480 11.91417740 8.11097480 0.16477405 0.46518969 -0.06903191 +H 9.46303520 7.27131500 8.74856180 -0.03163120 -0.13116081 0.02239351 +H 11.88580440 7.75258260 8.68696680 -0.04352518 0.00223230 -0.00059808 +H 8.82383380 12.72812680 8.05116340 0.21017122 0.39398210 -0.03292983 +H 7.70465840 11.63838020 7.22301940 -0.06242400 0.00299369 -0.09271917 +H 7.60545360 11.82540900 8.96490760 -0.03809752 0.01970968 0.04301516 +H 6.88769520 9.49888340 9.36485720 -0.12936657 0.13479487 0.24057024 +H 6.86265820 9.32198900 7.61728580 -0.07789075 0.04697059 -0.15264489 +H 7.20819500 7.91890340 8.64234260 -0.02909756 -0.15930390 0.01864035 +H 13.34702260 10.98487080 7.68981560 -0.00233323 0.07475843 -0.07640885 +H 13.41817000 10.55587360 9.39843060 0.02035399 0.04475062 0.12719378 +H 13.70516480 9.31962120 8.17469960 0.10824960 -0.19509882 -0.05571571 +H 10.36433060 9.54930640 11.27331700 0.04564098 -0.07679680 -0.04876068 +H 11.31041360 9.30141500 13.56413240 0.13823283 -0.02478801 0.04312444 +H 10.17200200 10.50464600 14.16758120 -0.05111862 0.18039106 0.17371179 +H 11.29209720 12.15661660 12.61417480 -0.02001466 0.18323754 0.19459613 +H 12.34927660 10.90930660 11.89723840 0.03486141 0.00499858 0.03733586 +H 11.26986080 11.85645540 10.86048440 -0.00770598 0.06720290 -0.08431458 +H 9.37785660 7.80773940 12.90057640 0.07059839 -0.29180133 -0.30060530 +H 8.24470140 9.01156720 13.52983360 0.00418250 -0.01745306 -0.01936907 +H 9.35389300 8.16630980 14.63096880 -0.00024616 -0.05148394 0.08141374 +H 8.86423160 11.20385840 10.94703060 0.02032242 -0.00784671 -0.02077174 +O 8.95457700 10.94877540 11.88256800 -0.10188228 0.03258258 0.00004543 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=0.1 energy=-206.48276498 stress="0.00032573312656342064 1.4484919888802313e-05 1.3647396745236541e-05 1.4484919888802313e-05 0.00011582263003397335 5.5465832447128914e-05 1.3647396745236541e-05 5.5465832447128914e-05 0.0003191441026924265" free_energy=-206.48276498 pbc="T T T" +C 9.28379500 10.65386340 7.97925160 0.14544940 0.07620852 0.00672887 +C 8.83356620 9.32444640 8.08798900 -0.19263728 -0.20453763 0.02609274 +C 11.58755480 9.93268000 8.44017080 -0.24067624 0.12256879 -0.05829831 +C 10.64450680 10.93574220 8.15101020 -0.04533771 -0.60280085 0.07659240 +C 9.76917400 8.32354140 8.36015000 0.25258796 -0.04799442 0.04074123 +C 11.12605680 8.61613940 8.53665740 -0.23122150 0.12800892 -0.05598527 +C 8.31397320 11.76204640 7.71291780 -0.25831524 0.13374793 0.03438534 +C 7.36971320 8.98246800 7.95360460 0.27399348 0.09362917 -0.10754666 +C 13.02959780 10.27554320 8.67297880 0.02085841 -0.04665710 -0.05189370 +C 9.70286380 10.61545980 12.66144320 0.04913615 -0.09188150 -0.17091533 +C 9.87735880 9.25883340 13.33169020 0.03499302 0.03162648 0.16979025 +C 8.69189800 10.56512760 11.52107100 0.05078194 0.02761729 0.28158402 +C 10.78788480 9.29108040 14.55954900 -0.23947450 0.03904189 -0.10174984 +H 10.97968320 11.96039720 8.06019820 0.13159213 0.41326783 -0.03318171 +H 9.43529440 7.28605440 8.44539880 -0.03296327 -0.00149332 -0.00492521 +H 11.82919820 7.81534440 8.75392700 0.10548358 -0.14274956 0.03731929 +H 8.81662000 12.73110420 7.64233220 0.09978793 0.13259090 -0.00242034 +H 7.75402340 11.61207000 6.77779940 -0.02085926 -0.04994824 -0.06745064 +H 7.55477420 11.84013360 8.51243220 0.04330638 -0.02994465 -0.02337490 +H 6.77352160 9.47257600 8.73289940 -0.11337900 0.09069607 0.12818649 +H 6.96295500 9.31195220 6.98747140 -0.05415325 0.04476409 -0.08483652 +H 7.20819120 7.90439180 8.03324440 -0.01817233 -0.17053529 0.02769315 +H 13.34470700 11.13260940 8.06776420 0.03359457 0.11628713 -0.08218122 +H 13.20209940 10.53554260 9.72433760 0.02071913 0.03877517 0.19995903 +H 13.68810680 9.43163840 8.43456100 0.05346707 -0.07918522 -0.01798603 +H 9.36144460 11.34280820 13.42192580 -0.03967976 0.10150970 0.08337555 +H 8.88092580 8.88453940 13.61363880 -0.06432851 -0.00929536 0.01671378 +H 10.27646820 8.56320480 12.58125760 0.05583614 -0.09748590 -0.12581272 +H 8.99936520 9.84207500 10.76287720 0.07886093 -0.16557029 -0.14971336 +H 7.69970540 10.28777720 11.89818020 -0.11397064 -0.04979845 0.04154490 +H 8.59589420 11.54408160 11.04142340 -0.01719711 0.22230451 -0.12631671 +H 10.37128160 9.94480060 15.33737920 -0.03847110 0.06742963 0.08842610 +H 11.77501580 9.67246900 14.29904760 0.27435793 0.09567816 -0.07900468 +H 10.90953380 8.29363260 14.99245520 0.01055986 -0.17244722 0.06742241 +H 10.88241880 11.72907380 11.54618680 -0.07519759 0.42052470 -0.38816392 +O 11.00592800 11.01892920 12.18304260 0.06066832 -0.43395190 0.40520151 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=0.1 energy=-206.45575941 stress="0.00028698596898162906 9.112260040787633e-06 -2.1589960526778896e-05 9.112260040787633e-06 0.0002265237897547032 5.315129361797763e-05 -2.1589960526778896e-05 5.315129361797763e-05 0.0003122281922639824" free_energy=-206.45575941 pbc="T T T" +C 9.31362900 10.64156040 8.04803280 0.10699457 0.52648732 0.01586290 +C 8.87986300 9.31340120 7.97702960 -0.19340951 -0.73698031 -0.04098835 +C 11.65274100 9.90111860 8.04541400 0.02675197 -0.06762907 -0.01084136 +C 10.68411280 10.91420780 8.08087800 0.24890859 0.00146819 0.00119263 +C 9.83593380 8.28503260 7.93186820 0.29702720 0.60178512 0.03937182 +C 11.20595960 8.57551040 7.96567420 -0.28825066 0.08553774 -0.00668002 +C 8.32507440 11.77574920 8.09488580 -0.01734256 -0.12005856 0.02378716 +C 7.41097000 8.97475160 7.95778940 0.12544267 0.12523568 -0.05036330 +C 13.12478040 10.23052980 8.12174320 -0.27605027 -0.17022260 0.22771020 +C 10.27492340 10.27875520 12.60335580 0.10503834 -0.06544169 -0.13913010 +C 8.90562660 10.37908600 13.26172100 0.37719957 0.01280669 0.45521682 +C 10.31606680 9.22001500 11.50679980 0.20125575 -0.01230398 0.25829617 +C 8.83765720 11.44582700 14.35823340 -0.33911349 -0.16341526 -0.26250174 +H 11.02015560 11.95657220 8.13755740 -0.06705554 -0.04082824 -0.00376843 +H 9.50859460 7.25335620 7.87639840 -0.10920859 -0.28110073 -0.01999151 +H 11.92731180 7.76119140 7.93443200 0.12519213 -0.10997522 -0.01018755 +H 8.82537080 12.74769560 8.10287460 0.10931704 0.12818788 0.00516287 +H 7.64492080 11.75557320 7.23382400 -0.08756700 -0.01050827 -0.12326628 +H 7.68973660 11.71992800 8.98996760 -0.07088452 -0.01803380 0.10852918 +H 6.89928220 9.35298500 8.85243680 -0.07239443 0.05696426 0.12759317 +H 6.90138220 9.42651160 7.09419660 -0.04031672 0.03806494 -0.07118663 +H 7.24972400 7.89445100 7.91347400 0.00245258 -0.16594828 -0.01062892 +H 13.37933040 11.08295600 7.49059900 0.07061312 0.23599243 -0.16142056 +H 13.41457960 10.48610140 9.15430900 0.00977780 0.03349495 0.00949354 +H 13.73844200 9.37811760 7.81556880 0.09352057 -0.11924840 -0.06782806 +H 10.52376100 11.26351800 12.15675980 -0.00022281 0.06039194 -0.00993062 +H 8.17223240 10.57688380 12.48221100 -0.31542903 0.10754422 -0.30984315 +H 8.66571940 9.39364140 13.68823640 -0.04773097 -0.11461685 0.02737688 +H 10.06897320 8.23301600 11.92304060 -0.03284289 -0.04821340 0.00866055 +H 9.61415060 9.45349500 10.70391340 -0.16426784 0.04819645 -0.18564527 +H 11.31587040 9.15630600 11.04905420 0.00094476 0.01757723 -0.00684418 +H 9.06424820 12.43557080 13.95221120 0.05574844 0.24528745 -0.08592397 +H 9.55395240 11.23643560 15.14940660 0.22972795 -0.08153941 0.23958627 +H 7.83255720 11.48927480 14.80297680 -0.00467861 0.00463343 0.01350140 +H 12.08501740 9.82336160 13.23254820 0.40008744 -0.07564405 -0.20711682 +O 11.23066940 9.98861280 13.64732440 -0.45923508 0.07205224 0.22274524 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=0.1 energy=-206.50766146 stress="0.0003808019740641069 -2.4921603200065872e-05 1.7853524779132767e-05 -2.4921603200065872e-05 0.0001536335425223551 -1.7420364045796468e-05 1.7853524779132767e-05 -1.7420364045796468e-05 0.00019338093939062428" free_energy=-206.50766146 pbc="T T T" +C 9.36315080 10.61397020 8.19358560 0.22305570 -0.27759214 0.01292136 +C 8.89444440 9.28340600 8.33934120 0.44821188 0.05182848 -0.00980589 +C 11.68663780 9.80864380 8.18079720 0.12610816 0.40203154 -0.05520112 +C 10.74546700 10.84326360 8.11401460 -0.33835526 0.05694933 0.00640961 +C 9.84158860 8.24866140 8.39887160 0.09681019 0.50873403 -0.05797014 +C 11.21589280 8.51162900 8.32001100 -0.31310294 -0.57901673 0.06885150 +C 8.39792400 11.75904820 8.14543900 -0.08403756 -0.05431888 0.06148930 +C 7.43229080 8.98973620 8.44619680 -0.13120295 -0.12375657 -0.02831362 +C 13.15683500 10.11284960 8.13899260 0.05307697 -0.08893191 -0.10432104 +C 9.61714720 9.83176100 13.06601340 -0.19576263 -0.13408017 0.09080690 +C 10.17871740 10.38439800 11.76905680 0.21046147 0.10632990 0.08039256 +C 8.14561560 9.43194060 12.95065780 0.22557429 0.24749047 -0.47723923 +C 11.67955620 10.68050240 11.82441120 -0.28574137 -0.27099628 -0.18514406 +H 11.09123220 11.87586080 8.00308160 0.03288847 -0.00365362 0.00130641 +H 9.49477340 7.22701220 8.50974060 -0.07163476 -0.28339612 0.02488510 +H 11.92133020 7.67628680 8.36825100 0.00033036 0.03815298 0.00479271 +H 8.91669780 12.71248840 8.03483140 0.11864121 0.21268992 -0.02418898 +H 7.68846380 11.66264260 7.31231820 -0.08100455 -0.02572165 -0.09787849 +H 7.79317760 11.81038340 9.06379820 -0.04091914 0.00421998 0.06201096 +H 6.98205080 9.48645940 9.31615540 -0.06002334 0.07543921 0.12907056 +H 6.87716020 9.34418000 7.56572940 -0.04804957 0.03545507 -0.07992341 +H 7.24834180 7.91205800 8.54540060 -0.00562856 -0.03485565 0.00307975 +H 13.38548040 10.93776300 7.45490320 -0.00969225 0.10567837 -0.09743895 +H 13.53107260 10.40529880 9.12646080 0.04322605 0.06213802 0.22580384 +H 13.74118580 9.24081980 7.82247320 0.03674799 -0.09627663 -0.04267364 +H 10.20489480 8.93955100 13.35641560 0.07554117 -0.10398145 0.00392703 +H 9.96530480 9.67375080 10.96531760 -0.01793775 -0.15849479 -0.17880884 +H 9.62727000 11.30301740 11.52675300 -0.10599891 0.14988258 -0.02501074 +H 7.54402280 10.29347440 12.62010980 0.00082541 -0.00158843 0.02046704 +H 8.02643600 8.62576900 12.21394840 -0.03182686 -0.07609490 -0.05345988 +H 7.75022940 9.08170320 13.90084800 -0.14419852 -0.15280875 0.40389354 +H 12.25276840 9.75202100 11.94062520 0.08652144 -0.11326950 0.05949348 +H 11.91981720 11.34018280 12.65437440 0.07926121 0.23070958 0.27911404 +H 12.00937100 11.14886900 10.89362700 0.06276693 0.11894155 -0.15559174 +H 9.45688300 10.52432240 14.90888900 -0.10176695 -0.12351679 0.22876930 +O 9.79589400 10.85025840 14.06351720 0.14683499 0.29567994 -0.09451521 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=0.1 energy=-206.45851313 stress="0.0002672181733535879 -4.400919292205914e-06 -1.216134959594587e-05 -4.400919292205914e-06 0.00022892700170400589 -7.168579200878077e-06 -1.216134959594587e-05 -7.168579200878077e-06 0.00031563235503180305" free_energy=-206.45851313 pbc="T T T" +C 9.33416440 10.63900720 8.07220620 -0.27779202 -0.07174664 -0.02298364 +C 8.89369640 9.30952820 7.88806840 0.33875538 -0.18383242 -0.01471991 +C 11.66041300 9.87856440 8.12260260 0.46661328 0.15812149 0.05462340 +C 10.70267980 10.89263080 8.18407700 -0.13397667 0.26952390 0.00544105 +C 9.86409220 8.29605180 7.81884780 -0.45459208 -0.04311489 -0.02866829 +C 11.22155220 8.56952620 7.93509100 -0.01563774 0.02036414 0.00114212 +C 8.33109820 11.75911280 8.16127860 0.16305288 -0.09175187 0.11243937 +C 7.43533920 8.97868360 7.78727400 -0.17518147 -0.05540096 -0.04174682 +C 13.12990240 10.20308340 8.27631780 -0.35260969 0.15554350 0.01612444 +C 9.86649080 10.80133160 13.23827600 0.12983132 -0.15237924 -0.04573469 +C 10.59080880 9.78613860 12.35441820 -0.33326059 0.22356049 -0.18008080 +C 10.82823340 11.64582780 14.05254620 0.11317137 0.20485695 0.18108370 +C 9.64364020 8.95761840 11.48859840 0.09417682 0.09396110 0.07717604 +H 11.02068440 11.93327540 8.32001800 0.05837719 -0.06777241 0.00926167 +H 9.53057960 7.26199040 7.67999000 0.03057461 0.04510914 -0.00173230 +H 11.94523080 7.75938140 7.88329460 0.12008654 -0.13934297 -0.01684371 +H 8.82715960 12.72779020 8.25039400 0.10997343 0.20130541 0.02609843 +H 7.67842000 11.79780980 7.28425160 -0.12817985 -0.02357886 -0.22699913 +H 7.66853600 11.64318440 9.03121220 -0.04755870 -0.04764099 0.10397836 +H 6.88545000 9.28101880 8.69269220 -0.00324297 0.02530855 0.05202583 +H 6.94964100 9.49916860 6.94551120 0.01496342 0.01968482 -0.01833051 +H 7.27082340 7.90057640 7.64832860 0.05332168 0.01665218 0.00121232 +H 13.41330480 11.06897520 7.66284940 0.02046203 0.04659047 -0.05805650 +H 13.36792640 10.46104620 9.31744600 0.03150305 0.00386680 0.12296556 +H 13.75717840 9.36026340 7.98906260 0.18195808 -0.23909606 -0.07798611 +H 9.27067160 11.46330760 12.58666980 -0.14247985 0.10632347 -0.14398294 +H 11.29084640 10.33900560 11.70816420 0.04797848 0.03853276 -0.01378210 +H 11.19157000 9.14071220 13.00030740 0.17294156 -0.21881215 0.18871834 +H 11.43584140 11.01075700 14.71086060 0.04622333 -0.07852790 0.04228801 +H 11.50970080 12.22064620 13.40740660 -0.01206102 -0.00070434 -0.05922998 +H 10.29267420 12.37070820 14.68873680 -0.01940415 -0.01548870 -0.02906689 +H 9.04997340 9.60332680 10.82708680 -0.03189951 0.04872759 -0.03194495 +H 8.95355540 8.37847960 12.10862220 -0.10279742 -0.08228775 0.09343585 +H 10.20031320 8.26828140 10.84667280 0.06949036 -0.10156911 -0.09560044 +H 8.53216420 10.68104420 14.68331660 -0.17993744 0.26853497 0.24411687 +O 8.97877940 10.05865500 14.09627280 0.14715634 -0.33352050 -0.22464163 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=0.1 energy=-206.50541728 stress="0.00028598532399705834 -2.2478670286686037e-06 7.349928120983352e-05 -2.2478670286686037e-06 0.00013795132017944373 -2.5789940674186128e-05 7.349928120983352e-05 -2.5789940674186128e-05 0.00021827741427494934" free_energy=-206.50541728 pbc="T T T" +C 9.31445180 10.63909220 8.20908280 0.18431760 0.51884673 -0.04634265 +C 8.87133220 9.30719760 8.26405780 -0.12131595 -0.21453005 0.06005048 +C 11.64316520 9.89966720 8.42807280 0.17154636 -0.23704088 0.03557313 +C 10.68856100 10.91340520 8.29003320 -0.17852664 -0.30056178 -0.00370235 +C 9.82793460 8.29145580 8.39622680 0.06274453 0.07023859 -0.01315837 +C 11.19541740 8.56926000 8.47556400 -0.52583935 0.66542066 -0.09086164 +C 8.33467880 11.78190680 8.07563440 -0.03222575 -0.54669854 0.02054244 +C 7.39869520 8.98011700 8.19680440 0.49508040 -0.25657124 -0.33670237 +C 13.10893000 10.22704860 8.57554340 -0.33007633 0.17917581 -0.07810137 +C 9.46876120 9.96504380 12.71176860 -0.00005181 0.16148861 -0.16841479 +C 10.80474720 10.17223720 12.00241940 -0.14301566 -0.35533057 0.20018585 +C 8.28348560 10.25446560 11.79522740 0.19182507 -0.03503314 0.07834822 +C 12.00404060 9.75202520 12.84051560 0.08448554 -0.00645469 -0.02515399 +H 11.02024580 11.94960540 8.25313440 0.04730880 0.18312191 -0.00931064 +H 9.49091820 7.25612280 8.43804340 -0.04221067 -0.13481169 0.00800574 +H 11.90320160 7.76520660 8.57982680 0.37574406 -0.41238574 0.05300151 +H 8.84043420 12.74203700 8.01775480 0.18425034 0.30334948 -0.02012244 +H 7.70706940 11.66355740 7.18214640 -0.05762879 0.02510068 -0.11863064 +H 7.64675500 11.80565840 8.93091660 -0.09667275 0.04334810 0.13166597 +H 6.83333160 9.49271260 8.96823020 -0.27201315 0.25554373 0.38835602 +H 6.96929100 9.28144420 7.23330060 -0.08670737 0.07171101 -0.14740358 +H 7.23316520 7.90270680 8.30689540 -0.02674507 -0.09722584 0.03462201 +H 13.40115380 11.05011140 7.91253060 0.04945685 0.07647049 -0.09143806 +H 13.33144020 10.55133740 9.59824980 0.04557128 0.04611074 0.22706037 +H 13.74105220 9.36715220 8.35705300 0.16183219 -0.24862345 -0.07234779 +H 9.40920300 8.91502200 13.04767760 0.01182075 -0.18763819 0.06887135 +H 10.78306740 9.59709320 11.06785520 -0.02681143 -0.03652776 -0.10916431 +H 10.88004280 11.22547600 11.72361160 0.02256691 0.34155725 -0.08827966 +H 8.33637860 11.28150440 11.42005560 0.01844319 0.18238599 -0.07308262 +H 8.28552060 9.57126180 10.93832380 0.01231448 -0.07067500 -0.07881876 +H 7.33452160 10.13233560 12.32503940 -0.23015431 -0.04189665 0.13724493 +H 11.96805580 8.68235600 13.08862900 -0.04528063 -0.10220965 -0.00037165 +H 12.04353200 10.30689300 13.78114720 -0.00796832 0.11653382 0.17888987 +H 12.94650260 9.93039280 12.30760120 0.08928899 0.01921065 -0.07823262 +H 8.61511080 10.73750100 14.30708680 -0.61806779 -0.07360047 0.32742082 +O 9.46251420 10.82900260 13.86673020 0.63271444 0.09820107 -0.30019841 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=0.1 energy=-206.60747996 stress="0.0002885165680230603 -4.527912781786611e-05 2.1171542237997936e-05 -4.527912781786611e-05 0.00018432150748307812 -2.284710657038693e-06 2.1171542237997936e-05 -2.284710657038693e-06 0.0002922196304214103" free_energy=-206.60747996 pbc="T T T" +C 9.30397940 10.68807800 8.33838340 0.21049294 -0.23704559 -0.01500669 +C 8.86277420 9.34724280 8.40452700 -0.13251543 -0.06371948 0.00096268 +C 11.64672300 9.91800700 8.39014280 -0.29850784 -0.02701643 -0.03771777 +C 10.68081220 10.93804500 8.33369280 0.14698866 -0.10991838 0.00865456 +C 9.81419220 8.32368160 8.46464560 0.02612606 -0.06547784 0.00825703 +C 11.18014040 8.59560580 8.45498940 0.28101256 0.27356531 -0.00763401 +C 8.31744660 11.81234980 8.26946100 0.11307187 0.04416320 0.17519058 +C 7.39808880 9.02103360 8.40804440 -0.03932515 0.13207088 -0.08660829 +C 13.11654520 10.24501360 8.40754700 -0.23121789 -0.26504836 0.17574512 +C 9.48698320 10.58172120 12.58121460 0.09511709 0.01209397 0.27891542 +C 10.81124700 10.03309360 13.13584440 -0.06234450 -0.00178208 -0.20646693 +C 8.49615580 10.88523820 13.70052120 0.12707472 0.01655142 -0.29790378 +C 11.88956300 9.82906980 12.07308180 -0.06942949 0.08253193 0.20816359 +H 11.02054940 11.97212980 8.27899640 0.04305279 0.17747645 -0.00799220 +H 9.48034580 7.28365080 8.51567100 -0.04348729 0.02514335 0.00386590 +H 11.90267100 7.77936120 8.50013600 0.01814176 -0.08802766 -0.00100107 +H 8.82466180 12.77998720 8.22667020 0.07191777 0.15840750 -0.02379299 +H 7.66862740 11.72933120 7.39359660 -0.17016054 -0.02906356 -0.22272598 +H 7.66271720 11.81577240 9.15046740 -0.11110941 -0.00369042 0.11772816 +H 6.88184120 9.50085820 9.24794300 -0.06459463 0.08706194 0.15197610 +H 6.90199360 9.37246440 7.49034720 -0.01736728 0.03903313 -0.05932437 +H 7.22480820 7.94706120 8.48567720 0.00434686 -0.25278421 0.01812878 +H 13.35285580 11.07637780 7.74459900 0.06997937 0.25264709 -0.20249401 +H 13.43820920 10.52572600 9.41963760 0.05177706 0.06119801 0.12138436 +H 13.71553320 9.37876960 8.10934260 0.10021918 -0.10182477 -0.06936982 +H 9.70542720 11.51545980 12.02948920 0.00106190 0.12143708 -0.08880223 +H 11.17909680 10.72287600 13.90974080 0.01879674 0.09163902 0.06553963 +H 10.59009560 9.08097020 13.63758420 -0.02310338 -0.13418266 0.08321291 +H 8.28680080 9.97808100 14.27412280 -0.05366240 -0.18623615 0.11805838 +H 8.89360060 11.64640480 14.37854420 0.09541654 0.10118820 0.11123873 +H 7.55574180 11.25542820 13.28229560 -0.16774130 0.03692035 -0.05922741 +H 12.13496620 10.77491240 11.57521680 0.03482736 0.15074996 -0.07232729 +H 11.56851100 9.12659140 11.30097640 -0.08034968 -0.19020237 -0.18786467 +H 12.81262940 9.43264060 12.51178640 0.10287818 -0.03917360 0.04990325 +H 9.36825260 9.54746500 10.90085280 0.31459963 -0.05443888 -0.48157039 +O 8.84032280 9.65217180 11.70096660 -0.36198284 -0.01424634 0.43090471 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=0.1 energy=-206.45820724 stress="0.0002548983892899906 4.114551987850352e-05 1.0773974464426287e-05 4.114551987850352e-05 0.00023065028237366226 -1.4972469132661558e-05 1.0773974464426287e-05 -1.4972469132661558e-05 0.0002327098742795486" free_energy=-206.45820724 pbc="T T T" +C 9.31868240 10.62026980 7.92560140 -0.10732535 -0.17020508 -0.02005365 +C 8.87781820 9.27374600 7.88790220 0.25754641 0.10795482 0.02884225 +C 11.63012880 9.87089760 8.27530020 -0.18000697 0.42761219 -0.03483948 +C 10.67468160 10.89202860 8.11327400 0.17744594 -0.16920613 0.03458284 +C 9.83614040 8.26613880 8.03228620 -0.24884234 -0.15671781 -0.03756654 +C 11.18254620 8.55224980 8.22282520 0.31616072 -0.06509016 0.04695056 +C 8.33291480 11.74221560 7.80653260 -0.07425339 0.10722106 -0.01649815 +C 7.42484580 8.93385620 7.74196140 0.05498933 0.16508662 -0.02579860 +C 13.06835980 10.21554060 8.53198340 0.09512163 -0.01194534 -0.05742777 +C 10.04856680 10.57490060 13.50285380 0.16344229 -0.07921349 0.13019606 +C 9.96547680 10.43604500 11.98759760 -0.37600288 -0.08988412 0.21176834 +C 11.31978880 11.29162820 13.95923260 -0.57150055 0.23826385 0.07473279 +C 8.64774540 9.81636700 11.51679040 0.08977874 0.46941857 -0.07702066 +H 11.00183580 11.93669340 8.14651520 0.00186124 -0.01506262 -0.00275316 +H 9.51374820 7.22213400 8.00703920 -0.02736770 -0.02139018 -0.00598299 +H 11.90710420 7.74126020 8.34021520 -0.05229458 -0.03057303 -0.00588016 +H 8.83319140 12.71383680 7.73874080 0.08538722 0.10077684 -0.00347082 +H 7.68591560 11.63720940 6.92580240 -0.04967740 -0.03620589 -0.11961770 +H 7.66020440 11.78032060 8.67528900 -0.07837604 -0.03051752 0.12570035 +H 6.83487560 9.36765920 8.56008920 -0.10558382 0.05426393 0.12101298 +H 7.00304200 9.33276420 6.81002660 -0.06043400 0.03633256 -0.12917481 +H 7.26808520 7.85475500 7.75260480 -0.03599537 -0.24769611 -0.01166856 +H 13.41432580 11.04844200 7.90489560 -0.03671434 0.05601681 -0.06464229 +H 13.22608840 10.52052160 9.57459120 -0.01695446 0.04192530 0.17737523 +H 13.72805160 9.36213180 8.34444440 0.07850938 -0.13712230 -0.03152433 +H 9.16131600 11.14123560 13.85308700 -0.00806303 0.03821367 0.00781603 +H 10.10000280 11.42961780 11.54417420 -0.00073126 0.17909819 -0.09429948 +H 10.80730180 9.82656060 11.64997880 0.26433922 -0.19866970 -0.10263104 +H 12.20100100 10.76248280 13.61498440 0.42302454 -0.25923016 -0.17550809 +H 11.34218580 12.31994440 13.57018120 0.03405875 0.04277612 -0.04141804 +H 11.35567260 11.35808760 15.05426340 0.03544181 -0.00629487 0.13530974 +H 7.79133380 10.44776760 11.81008620 0.02447501 -0.04931148 0.02086641 +H 8.50661500 8.82735620 11.94539920 -0.04898725 -0.32156576 0.15762087 +H 8.63977000 9.72667880 10.42625340 -0.01309249 -0.04440624 -0.10411317 +H 10.01384600 9.29923880 15.01291160 0.01984180 0.07300074 0.56328431 +O 9.99225980 9.23698060 14.05336100 -0.02922082 0.00234670 -0.67416927 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=0.1 energy=-206.50579335 stress="0.0003172471083407785 -2.6161366640758314e-05 2.2677849325911223e-05 -2.6161366640758314e-05 0.0002090680238691447 -5.999236211049323e-05 2.2677849325911223e-05 -5.999236211049323e-05 0.000269137687070162" free_energy=-206.50579335 pbc="T T T" +C 9.32063260 10.61770080 8.09446280 -0.33566095 0.05171837 -0.07207087 +C 8.86763020 9.28899060 8.22303280 0.09221825 -0.34167389 0.05320795 +C 11.63641060 9.88947060 8.45805480 -0.09513851 -0.11137332 0.01274740 +C 10.68336300 10.88785380 8.21840800 0.10386512 0.00604307 0.00044127 +C 9.81472920 8.27690980 8.44711620 0.13731998 0.49585010 -0.03878711 +C 11.17735300 8.57192700 8.56116340 -0.22769166 0.06377238 -0.03747759 +C 8.33216300 11.73201860 7.84089820 0.39934783 -0.16496117 0.30892797 +C 7.40493440 8.94948560 8.14185020 -0.00991652 0.12025856 0.06533187 +C 13.09270440 10.22589160 8.62828560 -0.32182861 0.46682029 0.06800861 +C 10.59807640 10.23629100 12.79428920 -0.19790184 -0.35678763 0.13627859 +C 9.37656980 9.75873940 12.01241940 0.01321020 0.12359044 0.06458495 +C 11.43334120 9.07002120 13.32307140 0.09025162 0.20881667 -0.19958768 +C 8.50215500 10.89678860 11.49119880 0.33892864 0.13237558 0.15603991 +H 11.01574780 11.92125440 8.12378220 0.06905604 0.17082423 -0.01652479 +H 9.48031160 7.24902480 8.53856900 -0.09085299 -0.26393441 0.02355585 +H 11.88643240 7.76713520 8.73317120 0.16143451 -0.17420528 0.04368297 +H 8.84640640 12.69119220 7.75807660 0.08925757 0.21996630 -0.05673289 +H 7.75782880 11.56919340 6.93000240 -0.19151516 -0.07550765 -0.33775659 +H 7.61198480 11.81515660 8.66391960 -0.13203605 -0.00798659 0.12054833 +H 6.82756140 9.46916480 8.92517920 0.00496233 0.00373235 -0.00345081 +H 6.96440100 9.25504960 7.18346100 -0.04241314 0.03796820 -0.12765979 +H 7.23257700 7.87493660 8.26276680 0.02019574 -0.11276285 0.00907991 +H 13.38994340 11.04984100 7.96436240 0.03267619 0.01499689 -0.03293933 +H 13.29757240 10.55896260 9.65755480 0.02807232 0.00180228 0.07338428 +H 13.72985760 9.37423060 8.42480640 0.30220594 -0.42006211 -0.09895032 +H 11.21437100 10.86091580 12.12798100 0.15621251 0.13288480 -0.16714045 +H 9.73517280 9.15023640 11.17484440 0.05203724 -0.11083070 -0.16289004 +H 8.78531840 9.09365200 12.66266780 -0.01980466 -0.02270420 0.06124012 +H 10.82733020 8.42588280 13.96746300 -0.11833840 -0.09595160 0.10712525 +H 11.82725200 8.46952400 12.49168180 0.02952841 -0.06598383 -0.06206160 +H 12.29231740 9.43430960 13.90650200 0.04251742 0.01094589 0.03023435 +H 9.09324040 11.57733920 10.85713620 -0.03838026 -0.02188007 0.00651178 +H 8.08829980 11.48382640 12.31907680 -0.04468457 0.03739684 0.05922218 +H 7.67877960 10.51297960 10.88949920 -0.24755865 -0.10641212 -0.16026488 +H 10.86672400 11.37729220 14.38333820 0.00516543 -0.01712509 0.00185382 +O 10.10615760 11.04009120 13.87831260 -0.05474135 0.17037928 0.17228738 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=0.1 energy=-140.54093543 stress="0.00015263378383208027 -2.0973917334545098e-05 2.2112942817945783e-05 -2.0973917334545098e-05 0.00013673561775643156 2.233577093524894e-05 2.2112942817945783e-05 2.233577093524894e-05 0.00015942759161749468" free_energy=-140.54093543 pbc="T T T" +C 9.29411340 10.81329300 9.60276680 -0.14394766 -0.32731406 0.00659186 +C 8.83187980 9.47376640 9.59649160 -0.14203676 0.25799285 -0.00960764 +C 11.61848840 10.01477380 9.60063460 -0.00793619 0.01016691 -0.02875626 +C 10.66574380 11.04863740 9.60746120 0.52179127 0.01743985 0.00108538 +C 9.77635960 8.44438960 9.58786500 -0.32294801 -0.03092189 0.00435968 +C 11.14100460 8.69931400 9.58754120 0.30215513 0.08674116 0.00982908 +C 8.33323800 11.95749840 9.60444420 -0.11644562 0.18957096 -0.02140422 +C 7.35415620 9.17958120 9.59350660 0.28080406 -0.14846358 0.00330833 +C 13.09690800 10.31719240 9.62349700 -0.29249576 -0.32906986 0.16989856 +H 11.02530320 12.08129560 9.61145140 -0.02687543 0.06014513 0.00090676 +H 9.41791000 7.41625800 9.57711880 -0.00835207 -0.17118637 -0.00020085 +H 11.84606980 7.86621560 9.57803380 0.04575790 -0.03120666 -0.00164026 +H 8.85346540 12.92222040 9.60052020 0.06356903 0.05455468 0.00971766 +H 7.67268560 11.93404680 8.72698980 -0.07635695 -0.02385333 -0.11023203 +H 7.67707900 11.93862920 10.48430340 -0.07523256 -0.02270663 0.13486821 +H 6.85104360 9.60860940 10.46437060 -0.10061898 0.12673096 0.25198976 +H 6.85506580 9.60088840 8.71646820 -0.09014405 0.12042856 -0.24809389 +H 7.16472160 8.10209880 9.59697460 -0.01291699 -0.15700120 -0.00106957 +H 13.32412780 11.23602960 9.09225720 0.08975147 0.38762253 -0.23178733 +H 13.45421340 10.43783320 10.65419880 0.04528712 0.02464729 0.15523059 +H 13.67683360 9.50381560 9.17364100 0.05315717 -0.08768020 -0.06186494 +H 9.29378060 9.62058440 13.00661000 -0.12122628 -0.14414401 0.02475733 +H 10.19834840 10.32848860 12.00704280 0.14119489 0.05524873 -0.59539402 +O 9.99607740 10.28474320 12.94918560 -0.00593472 0.08225818 0.53750778 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=0.1 energy=-140.54376012 stress="0.00017913946956527702 7.389503657897841e-06 3.514437751056716e-06 7.389503657897841e-06 0.00017194850831267356 -1.1939794746504393e-05 3.514437751056716e-06 -1.1939794746504393e-05 0.00024337948446988102" free_energy=-140.54376012 pbc="T T T" +C 9.29362880 10.80958360 9.58599200 0.10445130 0.07894149 -0.00158503 +C 8.83204140 9.47453780 9.58851180 -0.08670143 0.17886618 0.00265762 +C 11.61902200 10.01999260 9.57544340 0.05612924 -0.20119467 -0.01022448 +C 10.67522200 11.05348180 9.57891600 -0.05084646 -0.15802801 -0.00445601 +C 9.77608380 8.44324360 9.57977780 -0.24449548 0.00676345 0.00254607 +C 11.13698720 8.70051240 9.57299340 0.37147589 0.31963739 -0.00496060 +C 8.32734760 11.96138560 9.59281960 0.02289832 -0.05274947 0.04856348 +C 7.36078460 9.17567160 9.59987760 -0.05532672 0.03360790 -0.10278547 +C 13.10068800 10.31108260 9.60192780 -0.32907359 0.15496414 0.06625274 +H 11.02456720 12.08475720 9.57949980 0.03808457 0.18534233 -0.00278472 +H 9.42410820 7.41511680 9.58250020 -0.05922199 -0.21604674 0.00052995 +H 11.84525640 7.87533500 9.56749460 0.11215201 -0.15637540 -0.00142567 +H 8.84762560 12.92431500 9.59478900 0.08906626 0.09002071 0.00112389 +H 7.66797900 11.93853200 8.71691640 -0.10705975 -0.01795793 -0.15467469 +H 7.67249740 11.93455760 10.47428820 -0.06170355 -0.01883749 0.10841698 +H 6.86323300 9.59981420 10.48217320 -0.02847868 0.06789117 0.11892190 +H 6.84794580 9.60157100 8.72135720 0.03063845 0.00837302 -0.00865548 +H 7.17503780 8.09847280 9.60300200 -0.01814305 -0.17657328 -0.00507848 +H 13.32996060 11.24093580 9.06876260 0.04154223 0.08631142 -0.08043673 +H 13.45681800 10.44103660 10.63294020 0.05257654 -0.01047510 0.13375337 +H 13.67987240 9.50290900 9.15362100 0.12639097 -0.20328318 -0.11272040 +H 10.86363200 10.18069640 13.02371140 0.04888466 -0.00184624 0.01523040 +H 9.81202280 10.08179100 11.91599080 -0.02288324 -0.01323237 -0.15660560 +O 9.90572780 10.10199960 12.88496400 -0.03035648 0.01588069 0.14839696 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=0.1 energy=-140.53734335 stress="0.00022794265329976286 -7.269086222332174e-06 5.690489975722907e-06 -7.269086222332174e-06 0.00013265686644077637 -4.151749509787879e-05 5.690489975722907e-06 -4.151749509787879e-05 0.00019835130276793015" free_energy=-140.53734335 pbc="T T T" +C 9.30338500 10.80968080 9.57377660 -0.57060058 -0.26283933 0.00477481 +C 8.82053040 9.47150740 9.58411860 0.69355948 0.07861267 -0.00304356 +C 11.62285620 10.01274280 9.57440720 -0.12027220 -0.04919224 -0.00702135 +C 10.67591480 11.05143060 9.56644940 0.17226176 -0.47566839 0.00233648 +C 9.77738640 8.43814760 9.59056300 -0.44894710 0.18046500 -0.00551954 +C 11.14595240 8.69395300 9.58559320 -0.06558554 0.48022926 -0.00477946 +C 8.32655700 11.95498720 9.58505960 -0.03129686 -0.03045590 -0.04624739 +C 7.35492140 9.16190120 9.59667860 0.12038157 0.47509403 0.04356207 +C 13.09711220 10.30698220 9.60644000 -0.17646916 0.15578896 0.01834996 +H 11.02534360 12.07707420 9.55579720 0.11147710 0.35393449 -0.00717493 +H 9.42066240 7.40812300 9.59729080 0.00157339 -0.13628460 0.00033494 +H 11.84861100 7.87165920 9.58946680 0.23797356 -0.29656542 0.00465729 +H 8.84563820 12.91791460 9.58637240 0.06815311 0.14447878 -0.00390904 +H 7.65823640 11.93550820 8.70837780 0.01724974 -0.02831322 -0.00815056 +H 7.67198340 11.92385360 10.47037360 -0.01050891 -0.02721512 0.04019716 +H 6.86686640 9.59603060 10.48033620 -0.07184212 0.02117659 0.10428138 +H 6.85094640 9.59197580 8.72235700 -0.10356589 0.04647269 -0.14477485 +H 7.17625000 8.09409880 9.60154340 -0.08422702 -0.49578946 0.00216625 +H 13.32920500 11.23610180 9.07021940 0.03774098 0.05373066 -0.03710459 +H 13.44453400 10.43193580 10.64064580 0.06067802 0.01286482 0.13228533 +H 13.67685460 9.49693860 9.16045220 0.13754718 -0.17975289 -0.10145741 +H 9.97249820 9.36559980 12.00848060 0.05875870 -0.45463002 -0.74519591 +H 9.89641120 10.77985300 12.54394280 0.01510827 0.17940840 -0.05768372 +O 9.91470720 9.85518560 12.83101680 -0.04914748 0.25445025 0.81911662 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=0.1 energy=-140.54122044 stress="0.00020115076940710783 -2.9279275075538538e-05 -2.5883419756364483e-05 -2.9279275075538538e-05 0.00017537100239279686 8.15596722006543e-06 -2.5883419756364483e-05 8.15596722006543e-06 0.0001936664821916243" free_energy=-140.54122044 pbc="T T T" +C 9.33560840 10.81802440 9.61068320 -0.43963394 -0.05608533 0.00302319 +C 8.84909580 9.48180940 9.59418560 0.54666882 0.15485361 -0.02787083 +C 11.65162340 10.01312460 9.58750340 -0.07863770 0.26202495 -0.01440456 +C 10.71151780 11.05692900 9.60435080 -0.04638401 -0.44948846 0.00012224 +C 9.79667780 8.44822780 9.56925900 0.05680935 0.19729131 0.00571225 +C 11.17363960 8.70644720 9.56648340 -0.41542513 -0.17683286 0.00865440 +C 8.36197320 11.96972200 9.64360300 0.27016081 -0.05011913 0.11631283 +C 7.38155640 9.18414820 9.60344060 0.01966736 -0.03233632 0.11658297 +C 13.11994360 10.30559040 9.61571880 0.26660018 -0.12576062 0.00497916 +H 11.06076720 12.08206460 9.61537620 0.12425864 0.35225467 0.00790733 +H 9.44509760 7.41826260 9.55490920 -0.02797169 -0.16468319 -0.00013980 +H 11.87181640 7.87237160 9.55001700 0.12312701 -0.12317426 -0.00881748 +H 8.88648800 12.93191700 9.62633600 0.03658198 0.07316322 0.00604422 +H 7.67725280 11.94437240 8.79200080 -0.16840574 -0.02294804 -0.23202223 +H 7.73902480 11.94306180 10.54795880 -0.05312944 -0.01629681 0.10787834 +H 6.90039940 9.57888560 10.50931460 -0.06433767 0.05677261 0.07839952 +H 6.86720280 9.63786380 8.74815520 -0.08370300 0.07742003 -0.14241816 +H 7.20036740 8.10492600 9.57716240 -0.02844224 -0.11712020 -0.02180301 +H 13.36643860 11.22320680 9.07464520 0.00340608 0.18886539 -0.11535712 +H 13.48713160 10.43818760 10.64380120 0.00159343 0.00662186 0.12128054 +H 13.70745460 9.48869620 9.17193520 -0.02663237 -0.02161826 -0.00224372 +H 9.78836040 10.00004940 11.94617320 -0.03252858 -0.02004838 -0.47894064 +H 10.72778260 10.04263960 13.14486440 0.25329398 0.00163753 0.08867011 +O 9.78943280 10.02355900 12.91319280 -0.23693619 0.00560670 0.37845044 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=0.1 energy=-140.54115322 stress="0.00016971066514766112 -4.125938997099614e-05 -3.256453709451107e-05 -4.125938997099614e-05 0.0001925846788638897 -1.0769961174058346e-05 -3.256453709451107e-05 -1.0769961174058346e-05 0.0001762970301357677" free_energy=-140.54115322 pbc="T T T" +C 9.29918620 10.79462340 9.63563140 0.21345936 0.44595974 -0.06786144 +C 8.83026600 9.47311920 9.65068820 -0.08494931 -0.41731233 -0.00244155 +C 11.62643720 9.99287220 9.63135680 -0.26364559 -0.16397541 -0.01691795 +C 10.68707700 11.02741460 9.62448520 -0.22372123 0.13085786 0.00830341 +C 9.77182200 8.42759000 9.66543300 -0.42750607 0.15177844 -0.00993000 +C 11.13226060 8.67681120 9.65391340 0.51263746 0.24598286 0.00352486 +C 8.33230900 11.95553660 9.62430380 0.41327616 -0.25622437 0.39309790 +C 7.35595420 9.16984560 9.63951580 0.07042417 -0.00441337 -0.07275299 +C 13.09779560 10.28340440 9.62933120 0.07532463 -0.09336582 -0.04395937 +H 11.03856700 12.06467480 9.61144540 -0.00572994 -0.01916858 -0.01108196 +H 9.41270660 7.40048820 9.68366920 -0.05265999 -0.15719441 -0.00153284 +H 11.83805260 7.84746300 9.65960800 0.07001667 -0.13445414 -0.00050535 +H 8.86311100 12.90981140 9.62123480 0.09995283 0.17579683 -0.03550368 +H 7.67662640 11.92223020 8.75958780 -0.30797549 -0.01480962 -0.41310130 +H 7.69119680 11.93707580 10.51548960 -0.09940065 -0.00785078 0.09801617 +H 6.84193020 9.61627900 10.49972900 -0.06269390 0.06887265 0.13429873 +H 6.87023860 9.57743840 8.73960400 -0.02214789 0.02128641 -0.04499249 +H 7.16816540 8.09008160 9.66034200 0.01232625 -0.06979456 0.00486357 +H 13.32557260 11.19467760 9.06637020 0.02247755 0.12616290 -0.07767185 +H 13.47943160 10.43195800 10.64784820 0.04459887 0.01366188 0.15850430 +H 13.67099460 9.45862400 9.18609340 0.02271147 -0.04920759 -0.01926439 +H 9.65878640 9.62459240 11.96309480 -0.09804687 -0.07258733 -0.41741985 +H 10.68053360 9.88406520 13.05650480 0.19605450 0.03501339 0.08704333 +O 9.72819980 9.77936820 12.91670160 -0.10478301 0.04498533 0.34728472 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=0.1 energy=-140.55122555 stress="0.0002726651633337827 -1.865649492817765e-06 -2.9760339391415992e-05 -1.865649492817765e-06 5.367104280741731e-05 1.7659008147224616e-05 -2.9760339391415992e-05 1.7659008147224616e-05 0.00021631079588900216" free_energy=-140.55122555 pbc="T T T" +C 9.26768760 10.84637740 9.61598280 0.08459613 -0.17965837 -0.03518604 +C 8.80517420 9.50642720 9.61594960 -0.07724339 0.25293763 -0.01632093 +C 11.60307940 10.05455060 9.62358520 -0.24786513 0.17128462 -0.00704373 +C 10.64665380 11.08549100 9.61771520 0.06405891 0.04670157 0.01129001 +C 9.74840740 8.48061980 9.62120540 0.50640920 -0.02204354 -0.01318374 +C 11.13073360 8.74449420 9.62266560 -0.47561552 -0.16041121 0.01221362 +C 8.29328640 11.98898720 9.61902760 0.23592738 -0.02843479 0.42143868 +C 7.33366960 9.20041740 9.61957880 0.21457542 -0.10030496 0.18197581 +C 13.06968440 10.35532620 9.66527560 0.11799692 0.02157929 0.03623266 +H 10.99761120 12.12291940 9.61490360 -0.01477155 0.00860038 -0.00828997 +H 9.40955440 7.44479160 9.61757840 -0.05353803 -0.10809433 0.00143396 +H 11.83327420 7.91366420 9.62563840 0.10571514 -0.12569432 -0.00102978 +H 8.81542940 12.95080880 9.62428020 0.04975403 0.12865816 -0.01727596 +H 7.63763880 11.96279100 8.75243820 -0.29257461 -0.01444584 -0.37592204 +H 7.64593820 11.95386380 10.51072820 -0.02726776 0.00115020 -0.00730939 +H 6.84963040 9.60083660 10.51954700 -0.08336882 0.06709581 0.12267504 +H 6.82414820 9.64427680 8.76205160 -0.14545055 0.12396131 -0.25572413 +H 7.15856380 8.11997760 9.60174820 -0.03600467 -0.11449559 -0.02269470 +H 13.30858540 11.29399680 9.15454360 0.00893123 0.13941101 -0.07699561 +H 13.42482920 10.45311400 10.70149540 0.01301814 0.00573520 0.10544732 +H 13.65913060 9.55821880 9.19888760 0.05166409 -0.10471381 -0.05604553 +H 10.00346340 9.29657600 12.03684520 -0.00658694 -0.12575869 -0.12317217 +H 10.16727640 10.69210940 12.59222020 0.13033199 0.70021007 -0.18290207 +O 9.99924100 9.79150060 12.87461920 -0.12269161 -0.58326981 0.30638870 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=0.1 energy=-140.53065431 stress="0.00020489884556927371 2.2658182330655567e-05 1.6468515179571894e-05 2.2658182330655567e-05 0.00021283843839247217 -1.1078628766369775e-05 1.6468515179571894e-05 -1.1078628766369775e-05 0.00023040979078553286" free_energy=-140.53065431 pbc="T T T" +C 9.30164520 10.80565800 9.56720020 -0.12518851 0.00762851 0.00885457 +C 8.83134500 9.47615660 9.58117640 -0.06962053 -0.23339278 0.02300809 +C 11.62593880 10.01016860 9.57213520 -0.08337991 -0.27727280 -0.01036321 +C 10.68143180 11.03861820 9.55766660 -0.04553861 0.30672837 -0.00056262 +C 9.77170320 8.43172580 9.59038480 -0.05230569 0.43862711 -0.00011732 +C 11.14020060 8.69147500 9.58901480 0.26159814 0.07507498 -0.00562740 +C 8.32957300 11.95856380 9.58284360 0.21278780 -0.14690011 -0.07779891 +C 7.35294500 9.16968740 9.59744560 0.37920556 -0.14715942 -0.30560416 +C 13.10104560 10.30313200 9.60537820 -0.20732020 0.15302401 0.13140795 +H 11.02635400 12.07869660 9.55149640 0.02442550 -0.03992693 -0.00257078 +H 9.42289240 7.40585320 9.60568960 -0.11141271 -0.29327494 0.00274994 +H 11.85333040 7.86254920 9.60083860 -0.03274360 -0.01983769 -0.00009732 +H 8.85416480 12.91850820 9.58463400 0.06042078 0.12431850 -0.00711153 +H 7.65935900 11.93612380 8.71390560 -0.06777397 -0.00532876 -0.13149337 +H 7.68503400 11.92489840 10.46785200 -0.12096109 -0.00196546 0.19416771 +H 6.85949600 9.59595200 10.46883180 -0.19897747 0.17551838 0.36359975 +H 6.84840940 9.58570840 8.71526600 -0.06772913 0.06350500 -0.10393443 +H 7.17636200 8.08720020 9.60142040 -0.00947757 -0.04986096 0.02045536 +H 13.33193600 11.23173600 9.07137400 0.04419876 0.09043173 -0.07838097 +H 13.44484480 10.43530500 10.64184720 0.04674549 -0.01419497 0.07751349 +H 13.68269880 9.49385020 9.16291220 0.14802081 -0.20559715 -0.10773564 +H 10.27430300 9.53235100 11.95291800 -0.00535626 0.01523982 0.05317931 +H 9.14191140 10.05447100 12.83634700 -0.45451640 0.14718920 -0.02408768 +O 10.06035840 9.76913460 12.87675540 0.47489880 -0.16257366 -0.01945084 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=0.1 energy=-140.53832812 stress="0.00015873590757616428 7.371566184820964e-05 -5.125034214954387e-06 7.371566184820964e-05 0.00015321167892053665 -2.8279091962643124e-06 -5.125034214954387e-06 -2.8279091962643124e-06 0.00024137479287826596" free_energy=-140.53832812 pbc="T T T" +C 9.29844280 10.80643180 9.57545580 0.06370221 -0.34441406 -0.00575875 +C 8.82218720 9.46934960 9.58352520 0.70713828 0.16029777 -0.01177844 +C 11.61677020 10.01647780 9.56635800 0.52964284 -0.66112521 -0.00449204 +C 10.68413020 11.03688800 9.56246720 -0.64427714 0.53481945 0.00995292 +C 9.77266500 8.43290640 9.57818420 0.11585505 0.38591027 -0.00746095 +C 11.14642620 8.69482440 9.57098580 -0.35432389 0.12390920 0.00355058 +C 8.33419380 11.95141960 9.58645660 -0.08902831 0.09134591 0.02516779 +C 7.36664420 9.17009280 9.59792020 -0.51282733 -0.12811683 -0.10379190 +C 13.09400960 10.30781380 9.60040440 -0.03982900 0.06921561 -0.01400560 +H 11.02612040 12.07435300 9.55879560 0.05321044 0.06672724 0.00221623 +H 9.42430600 7.40575180 9.58364240 -0.08578079 -0.27833565 0.00232891 +H 11.84718860 7.86371200 9.56986860 0.15522018 -0.12086093 -0.00577646 +H 8.85024500 12.91530440 9.58228780 0.11052273 0.13317799 -0.00572753 +H 7.66171200 11.92923100 8.71815300 -0.06218074 -0.03248216 -0.12240924 +H 7.68541880 11.92907000 10.47381380 -0.04187149 -0.03252488 0.09757755 +H 6.86752460 9.59723660 10.47969060 -0.02874356 0.05590411 0.08838261 +H 6.84859860 9.59177700 8.71797020 0.04349821 -0.00470753 0.03212243 +H 7.17483820 8.08835920 9.60566260 0.02703801 -0.00825079 -0.00430918 +H 13.33283380 11.23169320 9.05889880 0.01544706 0.07526093 -0.04507801 +H 13.44695200 10.44190500 10.63290200 0.01793161 0.01204360 0.11008421 +H 13.68250460 9.49470960 9.16002580 0.01971569 -0.09555030 -0.04949538 +H 10.72336240 9.31895800 12.96965540 0.25639341 -0.16846676 0.06424535 +H 9.78284120 9.85967140 11.90346600 -0.07359091 0.03290080 -0.33813851 +O 9.90997520 9.82926440 12.86444220 -0.18286255 0.13332224 0.28259341 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=0.1 energy=-140.53921486 stress="0.00021441453179392192 -3.39523803392151e-05 -3.395162511661087e-05 -3.39523803392151e-05 0.0001439039410554355 -2.9953626446026346e-07 -3.395162511661087e-05 -2.9953626446026346e-07 0.00021313710708716391" free_energy=-140.53921486 pbc="T T T" +C 9.30328820 10.80848180 9.57309100 -0.33166840 -0.03242131 -0.01989144 +C 8.83330520 9.47173840 9.57494040 -0.16488492 0.19550937 -0.02582949 +C 11.62184300 10.00384920 9.56467080 0.14473708 0.28515845 -0.01630995 +C 10.67788900 11.04590800 9.56614860 0.16583912 -0.20359010 0.01425099 +C 9.77245500 8.44043060 9.56589180 0.05620984 -0.09920821 0.00056726 +C 11.14329840 8.69342900 9.55903140 0.07831772 0.00193542 0.01016206 +C 8.32629860 11.95755140 9.58751680 0.25476767 -0.11383729 0.27415169 +C 7.35504180 9.17282480 9.58987640 0.30529426 -0.02710977 0.28906426 +C 13.10315560 10.30591840 9.59928760 -0.40884688 0.00326520 0.10592849 +H 11.02681500 12.07721600 9.56763580 0.08164676 0.17667115 -0.00367005 +H 9.42591180 7.40838140 9.57221120 -0.07275797 -0.14050842 -0.00514346 +H 11.85326420 7.86505940 9.55860300 0.00785585 -0.08073363 -0.00493597 +H 8.85063120 12.91871380 9.59066920 0.04653638 0.10884965 -0.01320401 +H 7.66265120 11.93396000 8.72139620 -0.19766040 -0.01698518 -0.26487187 +H 7.68511660 11.92249120 10.48238020 -0.01787969 -0.00821370 0.01626255 +H 6.87229600 9.59575080 10.48473560 -0.02049716 0.02855118 0.01765915 +H 6.84550320 9.59661680 8.72246000 -0.14329742 0.13112914 -0.25956336 +H 7.17898300 8.09340560 9.59819320 -0.04564465 -0.14581670 -0.02098290 +H 13.33723600 11.23192620 9.06975620 0.03092742 0.19865867 -0.14091369 +H 13.45411340 10.43087980 10.63117480 0.05301428 0.00063552 0.17732575 +H 13.68279780 9.49952360 9.15398160 0.18807194 -0.26078872 -0.14391693 +H 9.96524200 9.99062480 11.88494260 -0.01266211 -0.01516066 -0.09761174 +H 10.75439060 10.39178880 13.13355620 0.33396098 0.16029437 0.11276495 +O 9.92215720 9.98984300 12.85847100 -0.33137970 -0.14628444 -0.00129229 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=0.1 energy=-140.55200469 stress="0.00022403774049628173 -1.843627576168911e-05 -2.1729664225543543e-05 -1.843627576168911e-05 0.00021492875100627607 -7.482995223094445e-06 -2.1729664225543543e-05 -7.482995223094445e-06 0.00021971847262646066" free_energy=-140.55200469 pbc="T T T" +C 9.29313840 10.81359720 9.57073800 0.05514834 -0.01637949 -0.05116746 +C 8.82433800 9.47646880 9.58227280 0.04327885 0.21407533 0.02332969 +C 11.61726720 10.00562340 9.56894960 -0.12626368 0.43735538 0.01678887 +C 10.67621380 11.05307260 9.56137340 -0.21619730 -0.44083667 0.00392308 +C 9.76698860 8.44504100 9.58607960 -0.05411337 -0.13256225 0.00798022 +C 11.13626680 8.69644040 9.58041560 0.11312533 0.09359637 -0.01825464 +C 8.31754720 11.96163700 9.57796600 0.44211289 -0.00309829 0.44514607 +C 7.35276800 9.17467000 9.59959580 0.15793429 -0.14244350 -0.16286308 +C 13.08688180 10.30990740 9.60374980 0.19747756 -0.10338544 -0.08325638 +H 11.02531160 12.08339160 9.54849380 0.09044213 0.19613265 -0.00805502 +H 9.42233480 7.41075340 9.59272040 -0.07641113 -0.09767529 0.00428965 +H 11.84443340 7.87033100 9.58542860 0.06640465 -0.15605648 0.00328914 +H 8.84635320 12.92472720 9.58196540 -0.02518526 0.01188266 -0.03433342 +H 7.65449140 11.93638760 8.71883860 -0.31015301 -0.01413980 -0.41479517 +H 7.68196620 11.92723220 10.47599220 -0.05610650 0.00415083 0.03380863 +H 6.86511180 9.60179880 10.47921880 -0.13629424 0.11676812 0.23943966 +H 6.84775880 9.59431300 8.71989320 -0.08239083 0.06664916 -0.10752981 +H 7.17277900 8.09282780 9.60255660 -0.01686947 -0.05501440 0.01469792 +H 13.33312860 11.23848700 9.07097880 -0.05618804 0.04016780 -0.03552627 +H 13.44812400 10.42921820 10.63518440 -0.00534520 0.00513353 0.12651813 +H 13.67851300 9.49902840 9.15417380 -0.01423155 -0.01439654 -0.00917849 +H 10.38573180 10.75347840 12.62380760 0.04291648 0.08277838 -0.02088966 +H 9.81414980 9.49795220 11.97695480 -0.01470874 -0.07305682 -0.10862748 +O 9.92506960 9.92795960 12.84378160 -0.01838219 -0.01964525 0.13526582 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=0.1 energy=-182.25185529 stress="0.0003870620329551123 -3.1626307201199177e-05 -2.0834875235747793e-05 -3.1626307201199177e-05 0.0002141723113077647 -1.2929492124068324e-05 -2.0834875235747793e-05 -1.2929492124068324e-05 0.0004407959714499911" free_energy=-182.25185529 pbc="T T T" +C 9.45701980 10.83146560 11.89791260 0.32662748 -0.21099918 0.00662122 +C 8.97829360 9.50455000 12.03052100 0.44108613 0.17867511 -0.04427369 +C 11.77882040 10.01017600 11.84151780 -0.35111733 0.21670731 -0.00285448 +C 10.84032940 11.05971560 11.80891720 -0.20840963 -0.65608519 0.06538456 +C 9.91406780 8.46515400 12.06890820 0.15192765 -0.01780695 -0.00618158 +C 11.28993820 8.70750520 11.97109920 -0.25096734 -0.04086178 0.02416695 +C 8.50261460 11.97730280 11.82382000 -0.16359922 0.33051229 -0.12735658 +C 7.51763400 9.21913500 12.09644680 -0.44121173 -0.08687753 -0.06508041 +C 13.24835660 10.29085360 11.76727660 0.07347260 -0.11473823 -0.01017989 +C 10.57214740 9.66868780 7.33527060 -0.07271266 -0.15370972 0.21042186 +C 9.61819280 9.62441720 8.52370440 0.40160922 0.20462283 -0.01136175 +H 11.19499520 12.07686900 11.70507720 0.12182589 0.38693736 -0.04452187 +H 9.55737080 7.43483440 12.16549300 0.01602171 0.03172064 -0.00266017 +H 11.98448200 7.86842420 11.99686100 0.08750050 -0.09027597 0.00310424 +H 9.02722460 12.94341660 11.77853100 0.00107323 -0.05675915 -0.00254672 +H 7.85288580 11.91331440 10.93258380 0.02657567 -0.02576486 0.01374630 +H 7.82509180 12.00772240 12.68791120 -0.05960653 -0.01563251 0.11081921 +H 7.03117540 9.73190040 12.93918960 -0.01255689 0.06308577 0.07783443 +H 6.98704440 9.55947380 11.18853640 0.05719401 -0.00026366 0.02621293 +H 7.31798620 8.14534620 12.20863640 0.03276470 -0.03394057 -0.00440040 +H 13.45607540 11.20951580 11.21586400 0.04536098 0.23296923 -0.13431291 +H 13.68039600 10.41019580 12.76813740 0.06466946 0.02590274 0.18713250 +H 13.79311620 9.47330880 11.28083400 0.04734424 -0.10126672 -0.05532592 +H 10.99375120 8.68303240 7.11701080 0.02754495 -0.09312860 -0.02654236 +H 11.36522460 10.40564940 7.47013520 0.10994674 0.13337384 0.04881989 +H 9.19402720 10.61615900 8.70743720 -0.09713624 0.11343172 0.01973362 +H 8.81861640 8.90779500 8.35635560 -0.27126157 -0.24076267 -0.06294933 +H 10.17487800 9.33154380 9.42189120 0.02337435 -0.04297685 0.03509275 +N 9.81701240 10.08205260 6.11121380 -0.08427459 0.00043446 -0.16138565 +O 9.22725840 9.19878100 5.47781440 -0.11182935 -0.31479244 -0.08822837 +O 9.78921920 11.28562300 5.83217000 0.06876356 0.37826926 0.02107162 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=0.1 energy=-182.25404719 stress="0.00025847561038134457 5.399538282914383e-05 2.298003823174999e-05 5.399538282914383e-05 0.0002399467231072456 -2.0051834225341857e-05 2.298003823174999e-05 -2.0051834225341857e-05 0.0004700760828877525" free_energy=-182.25404719 pbc="T T T" +C 9.53734460 10.72841700 11.48850560 0.15789958 0.42797913 0.01167327 +C 9.04670820 9.41854760 11.41047980 -0.04501312 -0.52510637 -0.00397123 +C 11.84078960 9.89173540 11.50826720 0.24545183 -0.07466985 0.00489959 +C 10.92037860 10.94203220 11.53304140 -0.00178527 0.02215669 -0.00347093 +C 9.97266780 8.35949920 11.37646800 -0.43825317 0.06970070 -0.01020599 +C 11.34261460 8.58765360 11.42556280 0.00351770 0.08231498 -0.00874287 +C 8.60091320 11.90249840 11.51648620 -0.05884028 -0.00594651 -0.04577560 +C 7.56292580 9.14519740 11.38162120 0.23056502 0.08717274 -0.14440104 +C 13.32506420 10.15756560 11.58509040 -0.35863100 0.20720788 0.00846633 +C 9.40160500 9.51822980 7.07081580 0.05363504 -0.00299157 0.26080685 +C 8.40452440 9.95594580 6.02842460 -0.21912589 0.05489544 0.07016388 +H 11.29460820 11.96908480 11.57779840 -0.03017888 0.01788288 -0.00058811 +H 9.59179660 7.33475960 11.31737140 0.04028786 0.01157288 -0.00351887 +H 12.02837360 7.74410200 11.39701640 0.14508679 -0.12800453 -0.00407112 +H 9.14281620 12.84999840 11.58525620 0.11530969 0.10215203 0.00785170 +H 7.98180620 11.94672060 10.60939060 -0.04634531 -0.01830115 -0.09870616 +H 7.90919660 11.85097580 12.36722840 -0.10070688 -0.03154320 0.12712095 +H 7.07484120 9.47895800 12.30482260 -0.08760273 0.06684862 0.16552317 +H 7.06794920 9.68101000 10.55753320 -0.03441244 0.03559187 -0.05394450 +H 7.35816860 8.07799480 11.26161920 -0.02420085 -0.17955549 -0.01181278 +H 13.60634980 11.00156320 10.94467620 0.03945738 0.09868558 -0.08620619 +H 13.62432400 10.41464780 12.60874760 0.04880509 0.03896046 0.16528782 +H 13.90631220 9.29072440 11.27935640 0.17460835 -0.30739364 -0.11081557 +H 10.22306620 8.92168680 6.67173960 0.12833684 -0.08200087 -0.06938018 +H 8.92935720 8.96027080 7.89344980 -0.01588455 -0.00194667 0.02176153 +H 7.60742560 10.56540400 6.47097040 -0.00844020 0.00602554 0.02577709 +H 8.88241880 10.53700700 5.23823260 0.13726184 0.13895474 -0.18368474 +H 7.95042140 9.07265580 5.56798080 -0.06209535 -0.13857646 -0.04376805 +N 10.06517520 10.69885280 7.76119760 -0.21459977 -0.29245531 -0.21427389 +O 11.27519560 10.62323780 7.96876860 0.51737171 -0.04263505 0.08943416 +O 9.34278640 11.64614000 8.07819220 -0.29147906 0.36302451 0.13857148 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=0.1 energy=-182.13928499 stress="0.00030260321097303085 -2.659801637769598e-05 4.1816026479369784e-05 -2.659801637769598e-05 0.00042881842181478425 1.5630530164330806e-05 4.1816026479369784e-05 1.5630530164330806e-05 0.00038502633978766893" free_energy=-182.13928499 pbc="T T T" +C 9.53606040 10.76873180 11.60605740 -0.32662166 0.04226765 0.03195719 +C 9.06851740 9.43622560 11.70481080 0.25685596 0.16720462 -0.00382439 +C 11.85334520 9.98933660 11.65262820 0.15682484 -0.15349784 -0.02124934 +C 10.90976040 11.02318380 11.58212860 -0.21161883 -0.71221401 0.07688817 +C 10.01428820 8.41064560 11.77647620 0.25717955 -0.06707338 0.00047890 +C 11.39128400 8.66711900 11.74965260 -0.52477653 0.66377371 -0.03497151 +C 8.54612580 11.90589260 11.49836000 0.58185111 -0.05983840 -0.36594954 +C 7.60187160 9.12732980 11.69343580 -0.10256059 0.10594050 0.05430083 +C 13.33147460 10.29567240 11.62853480 -0.10099838 -0.26391571 0.16277396 +C 9.71470460 9.69313000 6.19076500 -0.58296012 -0.05173405 0.19053522 +C 8.71736000 10.73106960 5.68840840 0.16685085 -0.08735199 0.54325638 +H 11.24961500 12.04227900 11.49141680 0.18081875 0.51921329 -0.04455123 +H 9.66971300 7.37596940 11.84083320 -0.03535939 -0.05048886 0.00714281 +H 12.09524820 7.84954420 11.79248920 0.29287550 -0.33134724 0.01991480 +H 9.06955760 12.87051600 11.43049740 -0.03592864 0.00694488 0.03067935 +H 7.92767400 11.79864660 10.59691720 -0.09877086 -0.02106645 -0.10301061 +H 7.86972600 11.94094720 12.34739100 -0.30787804 0.01343028 0.39800633 +H 7.05974420 9.65152820 12.49838600 0.02032778 0.00481421 0.00040388 +H 7.13668260 9.43951880 10.74678540 -0.02104953 0.04015051 -0.08711092 +H 7.41860160 8.05543200 11.81268600 -0.00056953 -0.15926446 0.02457855 +H 13.54373080 11.19736260 11.05032880 0.05190062 0.19898920 -0.12897790 +H 13.72062360 10.45502420 12.64857500 0.00123156 0.01892427 -0.00689827 +H 13.90281560 9.46296100 11.19200940 0.00216269 0.01850961 -0.01071354 +H 10.71701880 9.82863280 5.80028940 0.33254560 0.05245725 -0.10319437 +H 9.35954280 8.67149540 5.98965540 0.04217267 0.00783973 -0.03336800 +H 7.73614520 10.58111420 6.15433240 -0.02506017 -0.02953161 -0.00338879 +H 9.06495200 11.74363320 5.92286000 0.02739053 0.11097090 -0.01060627 +H 8.61645680 10.64015820 4.61396940 -0.05781932 -0.03308501 -0.51238486 +N 9.83500940 9.75938500 7.70552400 0.32469551 0.07340193 -0.50129060 +O 10.96098600 9.94981100 8.17312520 0.27416285 0.04865702 0.14487433 +O 8.80079320 9.61914280 8.35594120 -0.53787477 -0.07308057 0.28569942 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=0.1 energy=-182.27745585 stress="0.00025012394064263707 -0.00012487541473430044 -2.8060807663983608e-05 -0.00012487541473430044 0.000292575165505748 -7.818676066902699e-07 -2.8060807663983608e-05 -7.818676066902699e-07 0.0004365085914502941" free_energy=-182.27745585 pbc="T T T" +C 9.41399200 10.80877200 11.73809600 0.17928788 0.61598893 0.12889688 +C 8.94098600 9.52118500 11.46997420 -0.07986846 -0.69038688 -0.16759809 +C 11.72016340 10.07954120 11.28840180 -0.43158554 -0.13592549 0.00833428 +C 10.78522220 11.07044660 11.64225880 0.31450839 -0.19685905 -0.07914052 +C 9.85818180 8.52210000 11.10569260 0.40948615 0.43664384 0.06851005 +C 11.23256240 8.79109520 11.01491440 -0.57539771 0.40857644 0.16698107 +C 8.46795240 11.92202920 12.11462160 -0.04301775 -0.29172632 -0.05439704 +C 7.47580960 9.20136020 11.54348980 -0.04685224 0.01377248 0.09828497 +C 13.18433380 10.37956680 11.22450860 0.21159159 -0.03796547 -0.08395462 +C 9.68721580 10.83595460 7.19961020 -0.30052214 -0.21236326 0.08090387 +C 8.48733120 11.12241760 8.08807120 0.44216789 -0.36574425 0.03643544 +H 11.15220720 12.08125680 11.84863280 -0.04680390 0.01175859 0.00913002 +H 9.49744360 7.52550100 10.87215020 -0.10602833 -0.20778667 -0.05060403 +H 11.91456620 8.00688660 10.71495960 0.23271583 -0.25169179 -0.10222227 +H 8.99704100 12.85970240 12.28063020 0.17130786 0.23332270 0.03172491 +H 7.71413500 12.09386840 11.33342740 -0.09113835 0.01831935 -0.09218664 +H 7.91119260 11.68454440 13.03074760 -0.07379226 -0.04128829 0.11614793 +H 7.06593780 9.37775720 12.54907860 -0.00723100 0.02212286 0.09441891 +H 6.88514500 9.82634460 10.86215600 -0.08225571 0.12283021 -0.13699833 +H 7.27865440 8.15690680 11.28500900 0.01313475 -0.14299744 -0.04039268 +H 13.38288580 11.36027660 10.77827280 -0.00001980 0.15129116 -0.06662357 +H 13.63422520 10.38909380 12.22608440 0.04704317 -0.00197652 0.15681386 +H 13.72539280 9.62835180 10.63305540 -0.01531469 -0.02546803 -0.02518071 +H 10.46030360 11.59512680 7.25893460 0.24787999 0.24287837 0.02054631 +H 9.39067980 10.70082620 6.15143580 -0.00491031 0.00228705 -0.10313784 +H 7.76016460 10.31168040 8.02954240 -0.15448564 -0.14922008 -0.03400179 +H 8.80592480 11.22433460 9.13030880 0.01706571 0.04804671 0.12913576 +H 8.01815000 12.04616360 7.76668120 -0.19752406 0.39655960 -0.13433261 +N 10.37966480 9.53040000 7.55622580 -0.77653518 0.18473466 0.00587256 +O 11.60535460 9.52854320 7.55645680 0.85605021 -0.00834044 0.00575393 +O 9.65801160 8.55499440 7.79611540 -0.10895635 -0.14939298 0.01288000 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=0.1 energy=-182.3157636 stress="0.0004142619867144176 -1.5141358128098833e-05 5.3443015513012285e-05 -1.5141358128098833e-05 0.0002523081317952034 4.089874309068435e-05 5.3443015513012285e-05 4.089874309068435e-05 0.0003614625332073751" free_energy=-182.3157636 pbc="T T T" +C 9.44856540 10.87868080 11.78861020 0.32701988 0.33669810 0.04160803 +C 8.94378520 9.59101440 11.54116940 -0.24849850 -0.15509669 0.04196992 +C 11.73169240 10.08360040 11.38559700 0.19276463 -0.15641035 -0.05436659 +C 10.83365900 11.10648880 11.71075380 -0.41111182 -0.55591923 -0.09971077 +C 9.84239520 8.57137800 11.21593640 0.11065098 -0.19614873 -0.06350500 +C 11.21496280 8.80424620 11.13019640 -0.00073856 0.21758589 0.05408064 +C 8.52458720 12.01435020 12.11964680 0.06608245 0.17691128 -0.04321583 +C 7.46114580 9.31541680 11.60423140 0.30318177 -0.00116399 -0.25055029 +C 13.21681040 10.34696880 11.33718600 -0.18610970 -0.02300338 0.06935314 +C 8.94796140 9.78916260 7.93217880 0.20691801 0.19395569 0.16851923 +C 8.97624300 11.28549420 8.16587480 0.01648270 -0.17354427 0.09285359 +H 11.21297820 12.10072040 11.90207520 0.13594086 0.41036137 0.08108363 +H 9.46317760 7.56574940 11.00706760 -0.02024583 0.04325594 0.02032043 +H 11.89009320 7.99115420 10.85738960 0.01113854 -0.02414936 -0.00900877 +H 9.07524220 12.95038420 12.29194100 0.01930702 -0.04506956 -0.01372023 +H 7.80211720 12.20146880 11.31222280 -0.07046553 0.00083365 -0.10038246 +H 7.93160420 11.80993900 13.01728840 -0.11878854 -0.06410410 0.19508634 +H 7.04329900 9.53707700 12.58787520 -0.11079510 0.06589946 0.29726072 +H 6.90940080 9.93257660 10.88211980 -0.09332956 0.11208639 -0.08078347 +H 7.24790740 8.26895020 11.36941220 -0.03207840 -0.16938776 0.00294980 +H 13.43806340 11.31175460 10.86947520 0.02996005 0.15455715 -0.07837559 +H 13.64290420 10.37468320 12.35039520 0.03163661 -0.00028797 0.09333478 +H 13.74711580 9.56943020 10.77996680 0.05801841 -0.12489586 -0.09437683 +H 8.16406960 9.48124400 7.23678340 -0.18883796 -0.06857709 -0.17378291 +H 8.83904540 9.21889280 8.85837020 -0.04274867 -0.05569212 0.07790340 +H 9.78223500 11.55876720 8.85876920 0.02061811 -0.01360180 0.00914252 +H 9.10665920 11.83685200 7.23443700 0.02893518 0.10881069 -0.18268788 +H 8.02397580 11.58321960 8.62129580 -0.09623310 0.03944853 0.04195150 +N 10.22388300 9.25842600 7.31345120 -0.21841699 -0.17869839 0.12373338 +O 10.94358360 10.03777680 6.69052460 0.30428413 0.39612592 -0.23264944 +O 10.44306340 8.04953160 7.45595260 -0.02454109 -0.25077941 0.06596497 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=0.1 energy=-182.28143611 stress="0.00031549356259337073 8.984600582183205e-05 3.069689656028215e-05 8.984600582183205e-05 0.00022384899101880593 -4.014069932432758e-05 3.069689656028215e-05 -4.014069932432758e-05 0.0003413297840577253" free_energy=-182.28143611 pbc="T T T" +C 9.51303660 10.78255000 11.70279520 -0.25249359 -0.04829612 -0.05168585 +C 9.04173580 9.44891340 11.75032120 0.03004574 0.29416346 -0.01521035 +C 11.82278760 9.98983540 11.89530160 0.21655359 -0.24844942 0.01632026 +C 10.88603280 11.01970840 11.78181840 0.05115710 0.12513464 -0.00359896 +C 9.97329520 8.41830900 11.87346500 0.09111888 -0.07487205 0.01763597 +C 11.34050700 8.67104280 11.94378200 0.14132575 0.35468351 -0.01300221 +C 8.54847620 11.93017820 11.53489180 0.36692526 -0.07709440 0.32780449 +C 7.57804180 9.15004180 11.66636100 -0.30759162 0.10554845 -0.00793692 +C 13.30450760 10.28947220 11.95231160 -0.26733181 -0.57429318 0.14776242 +C 9.43895320 9.50036280 8.00225820 0.43817999 -0.01430350 -0.41600717 +C 10.85019340 9.94109480 8.36600780 -0.25852997 0.00190306 0.02866673 +H 11.24253200 12.05203500 11.73421860 0.00644217 0.05602351 -0.00650248 +H 9.62171300 7.38869160 11.90963320 -0.07216566 -0.15708315 0.00526270 +H 12.04374120 7.84500860 12.02708140 0.09649101 -0.13521157 0.01174733 +H 9.06935400 12.89253200 11.59941360 0.03002666 0.06969943 -0.02191471 +H 8.03653320 11.88868720 10.57439200 -0.20301956 -0.02473417 -0.38688913 +H 7.77129940 11.91869280 12.30766380 -0.13699062 -0.00726827 0.12399113 +H 7.01278820 9.61104200 12.49524120 0.05235442 0.00426982 -0.01344924 +H 7.12180380 9.54046160 10.74031660 0.03613314 0.02017970 -0.00462015 +H 7.38296340 8.07489300 11.69757560 0.00387093 -0.18402711 0.00888835 +H 13.54502280 11.20768620 11.42816940 0.10585273 0.41473963 -0.22528114 +H 13.64557240 10.39620120 12.99104660 0.03309011 0.04135806 0.12002465 +H 13.89058760 9.47001000 11.50611420 -0.02820125 0.05923235 0.01008219 +H 8.69190840 9.89443080 8.67981500 -0.27633044 0.17837194 0.24681631 +H 9.36669280 8.41587200 7.92662740 -0.02783054 -0.26306095 0.03107178 +H 11.57406540 9.58684660 7.62999620 0.12315945 -0.08054398 -0.16108451 +H 10.90697220 11.03057180 8.44083280 0.02448529 0.16254859 -0.01178777 +H 11.10426400 9.52560840 9.34390440 0.05605678 -0.07439456 0.14789477 +N 9.09482840 10.02146600 6.61994540 -0.15881166 0.20324069 0.75894341 +O 8.43690580 11.06782400 6.56677500 -0.18454714 0.27026184 -0.08405185 +O 9.52342780 9.39593140 5.65491700 0.27057491 -0.39772626 -0.57989005 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=0.1 energy=-182.27954963 stress="0.00019391858298672786 0.00011533099884314578 1.659888158068422e-05 0.00011533099884314578 0.00022439805033510073 -1.66348077072128e-06 1.659888158068422e-05 -1.66348077072128e-06 0.0003993722487852196" free_energy=-182.27954963 pbc="T T T" +C 9.50770940 10.78083980 11.40295300 0.16864067 0.24979402 -0.01403838 +C 9.04352920 9.45207120 11.39528340 -0.01075993 -0.05368220 -0.00435234 +C 11.83356680 9.99469520 11.45654200 0.09687757 0.19451297 -0.00781868 +C 10.89310500 11.02675040 11.44701980 -0.50005708 -0.05975334 -0.02533519 +C 9.99170420 8.42438600 11.41117860 -0.14543697 0.01200863 0.00142583 +C 11.35407900 8.68401820 11.43301840 0.26440261 -0.02916887 0.00684227 +C 8.53369900 11.92964920 11.31970880 0.24152903 -0.14637449 0.16610707 +C 7.57472520 9.13586760 11.33755860 0.12527723 0.25775617 -0.01288385 +C 13.30682000 10.29912100 11.49464880 -0.02418321 -0.04595727 -0.04527879 +C 10.12779560 10.59672140 6.94363440 0.19755202 -0.05165404 0.32373555 +C 10.59373920 11.67571520 7.91718500 0.26859008 -0.18057109 -0.43098522 +H 11.23000280 12.06337720 11.45465040 0.08798933 0.14635672 -0.00359878 +H 9.64662200 7.39451340 11.38319700 -0.07002143 -0.21244201 -0.00777303 +H 12.06854620 7.86144220 11.42184360 0.03926383 -0.13832090 0.00165079 +H 9.04981380 12.89530540 11.33207460 0.07368486 0.10571027 0.00442106 +H 7.93960960 11.87173360 10.40332060 -0.16975716 -0.01695924 -0.24506720 +H 7.82130420 11.91795800 12.15463980 -0.09783834 0.00241797 0.10953889 +H 7.02474080 9.63010620 12.14976080 -0.06643331 0.02380998 0.11186831 +H 7.13518900 9.49203600 10.39580660 -0.04287026 -0.00111653 -0.10420611 +H 7.39967580 8.06221880 11.40652760 -0.04723251 -0.25065338 0.01254395 +H 13.55048480 11.23550420 10.97898140 -0.04051401 0.12209715 -0.06653727 +H 13.67482140 10.39909580 12.52195580 0.02603265 0.02006732 0.23436660 +H 13.89141740 9.50206080 11.02690880 0.09576187 -0.17119531 -0.09853886 +H 10.96222360 10.07020520 6.46635460 -0.00187879 0.01179892 0.01970663 +H 9.44250880 10.99316800 6.19763320 -0.20423060 0.11994365 -0.22267637 +H 9.74789440 12.13456500 8.42051780 -0.29319466 0.17043182 0.16793968 +H 11.26989000 11.25493480 8.66576520 0.07068111 -0.06085487 0.13714589 +H 11.13690080 12.44863960 7.35363500 -0.03158648 0.00961088 0.02172212 +N 9.34208380 9.54297060 7.69661980 0.95520078 -0.07311167 -0.37535279 +O 9.91669100 8.47778080 7.94859460 0.07325639 -0.20577177 0.05001941 +O 8.19752280 9.83153220 8.02023040 -1.03874527 0.25127048 0.29540879 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=0.1 energy=-182.39863719 stress="0.0004029158843159672 -2.78589697418708e-05 -2.0279043882051388e-05 -2.78589697418708e-05 0.00017517895739850258 -1.6986941169076884e-05 -2.0279043882051388e-05 -1.6986941169076884e-05 0.00040463832862340065" free_energy=-182.39863719 pbc="T T T" +C 9.55430620 10.83887400 11.29187480 0.25844086 -0.14135980 -0.00263849 +C 9.08854600 9.49968560 11.24386080 0.16001875 0.28576277 -0.02905708 +C 11.87948820 10.04770140 11.25537640 0.29620292 -0.28184961 -0.01767898 +C 10.94198160 11.08386620 11.29672480 -0.49899422 -0.40355438 -0.00324970 +C 10.03615120 8.47006140 11.19593880 -0.04732103 0.01163384 -0.00108305 +C 11.40449500 8.72548920 11.20013040 0.17253832 0.25166170 0.00707618 +C 8.58863500 11.98690540 11.32342320 -0.20027323 -0.40485092 -0.02378967 +C 7.61860220 9.19498120 11.22089340 0.14912505 -0.17102465 0.23181158 +C 13.36427760 10.33694360 11.30200680 -0.41258010 0.07242849 0.17393334 +C 10.41382080 10.21844220 7.68861820 -0.06284999 -0.00541636 -0.06018058 +C 11.00693200 8.97201740 7.07267960 0.07245124 0.24122364 0.37954846 +H 11.28657540 12.11092360 11.33295900 0.11383218 0.33502907 0.00997302 +H 9.68962540 7.43829420 11.15221240 -0.06803917 -0.13201428 -0.01372911 +H 12.11778320 7.89582480 11.16749780 -0.04085363 0.03369485 -0.01154757 +H 9.10361580 12.93983360 11.32440440 0.23872454 0.43241542 0.00339714 +H 7.91988340 11.95906820 10.45287820 -0.06257264 0.02437238 -0.09308251 +H 7.94751340 11.94272400 12.21379480 -0.08240156 0.00543395 0.12787057 +H 7.09977220 9.65857440 12.07071180 -0.06471583 0.05764703 0.08595390 +H 7.14508860 9.57425100 10.31347660 -0.14764157 0.12065655 -0.29418084 +H 7.44065480 8.11274480 11.26908100 -0.00993435 -0.02039632 -0.02715724 +H 13.60341900 11.26748360 10.78209160 0.06457892 0.20564457 -0.12981796 +H 13.70349280 10.45549580 12.34088980 0.03998182 -0.00317856 0.10341347 +H 13.95016900 9.53363780 10.85717980 0.14303798 -0.25298152 -0.13885987 +H 10.60949540 11.13223960 7.11473280 -0.00783306 0.02114177 -0.02366402 +H 10.75517120 10.39029540 8.71996440 0.02564531 -0.02766286 0.04922704 +H 10.81692040 8.10207520 7.70024140 -0.06152711 -0.21883697 0.12251243 +H 10.61130840 8.78442520 6.08011400 -0.15851300 -0.07268984 -0.39466813 +H 12.08987880 9.10888940 6.99924300 0.19355584 0.01063767 -0.03691993 +N 8.90182360 10.15901660 7.81408220 0.56022757 0.67164825 0.03480605 +O 8.33086300 11.23890840 8.02009840 -0.12573371 0.22972969 0.04396101 +O 8.34636360 9.07318920 7.73270680 -0.43657709 -0.87494556 -0.07217946 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=0.1 energy=-182.28581068 stress="0.00032570025253485463 6.338918486358181e-05 2.728548740036639e-05 6.338918486358181e-05 0.0002639442646397153 -9.130585111581227e-06 2.728548740036639e-05 -9.130585111581227e-06 0.0003494462113174782" free_energy=-182.28581068 pbc="T T T" +C 9.43574960 10.72042260 11.80557000 0.14486997 0.62215661 0.10112142 +C 8.98105680 9.39825600 11.70231100 -0.35396980 -0.29960440 -0.01442130 +C 11.76419240 9.96142520 11.62343660 0.04153844 0.09700097 0.00306503 +C 10.81447940 10.98178220 11.76527160 -0.24819807 -0.32454679 -0.02572361 +C 9.92270180 8.37768340 11.57567980 0.48288717 -0.11509240 -0.03686064 +C 11.29872520 8.64916240 11.53309620 -0.40463004 -0.13666824 0.00058626 +C 8.45689060 11.86638800 11.94945880 0.56142488 -0.08640821 -0.39683501 +C 7.50682320 9.07545880 11.69219600 0.25165324 0.43227794 0.14041600 +C 13.23455200 10.27253180 11.59218940 -0.00557829 0.01711806 0.03663591 +C 9.48428000 10.05743660 8.24519580 0.01960770 0.11045271 0.22613920 +C 9.89323340 11.52711560 8.23362340 0.11815390 -0.27524244 -0.35749367 +H 11.15549600 12.01050200 11.83530980 0.06856692 0.27421048 0.02622448 +H 9.58557020 7.34163800 11.49477120 -0.03498563 -0.01530875 -0.00269441 +H 12.00555740 7.82729620 11.42136980 0.07214045 -0.07235150 -0.01446692 +H 8.97926540 12.83317560 11.98028620 -0.00629762 -0.02552329 0.02782196 +H 7.75594960 11.89391360 11.10760380 -0.17080705 0.01466919 -0.15842779 +H 7.86041600 11.77305040 12.85027180 -0.30083510 -0.04663268 0.46627337 +H 6.99099720 9.49924020 12.56502060 -0.03707990 0.01076621 0.08915413 +H 7.01421680 9.50274200 10.81129320 -0.11322809 0.08720895 -0.19512004 +H 7.33424020 8.00545380 11.68281180 -0.05248071 -0.46057281 -0.00153954 +H 13.43743180 11.21157260 11.06452300 0.00977813 0.11608158 -0.06466866 +H 13.64145820 10.38129980 12.60813420 0.01218608 0.00470937 0.09428401 +H 13.80381220 9.47862980 11.09820740 0.05921386 -0.11533142 -0.06833643 +H 8.41303060 9.93762780 8.44697960 0.00357645 -0.02412657 -0.04591080 +H 10.07698500 9.48005260 8.96456200 0.01150954 -0.00694435 -0.00317807 +H 10.96666860 11.62303460 8.02339180 0.02494588 0.02099316 0.01050151 +H 9.32915260 12.08091820 7.47552140 -0.06688475 0.07322471 -0.06939871 +H 9.69494960 11.95811980 9.21107680 -0.05951765 0.12692981 0.31083936 +N 9.73545580 9.45053260 6.89080280 -0.87566695 0.41109833 0.16631844 +O 8.80802380 9.52158720 6.06713140 -0.01410249 -0.02454397 -0.07070789 +O 10.84116060 8.96894180 6.68068000 0.86220952 -0.39000029 -0.17359757 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=0.1 energy=-182.37570805 stress="0.0004540619370895267 6.234992990355836e-06 3.591312546507482e-05 6.234992990355836e-06 0.00024175194230870655 -1.6184782416218365e-05 3.591312546507482e-05 -1.6184782416218365e-05 0.00036066229683932735" free_energy=-182.37570805 pbc="T T T" +C 9.59944000 10.82657940 11.32148700 0.12501877 -0.18107084 0.02021653 +C 9.12496660 9.49108720 11.28859040 0.21803031 0.00274005 0.04540118 +C 11.91670980 10.00945340 11.44044940 0.18903613 0.46008623 0.00085386 +C 10.98252160 11.05942160 11.39194300 -0.18989135 -0.45524473 -0.01692864 +C 10.06488620 8.44692620 11.33167600 -0.12620530 0.44934636 0.00234836 +C 11.43338020 8.70279320 11.41090920 -0.02046364 -0.14389103 -0.02053879 +C 8.63313000 11.97749140 11.29370680 0.25481992 0.06662033 -0.22718746 +C 7.65255140 9.19784760 11.21438720 0.21954460 -0.08380538 -0.22158674 +C 13.40034820 10.30150280 11.54124580 -0.49968857 0.29437138 0.05131484 +C 10.25262360 10.65597140 7.48267320 0.21405698 -0.31174273 0.54614353 +C 11.40372580 9.69786200 7.71891180 -0.41699973 -0.01722615 -0.18214190 +H 11.33379220 12.08723800 11.41611940 0.11523316 0.25246797 -0.00154955 +H 9.71236800 7.42106160 11.29605320 -0.08754201 -0.24096262 -0.00793607 +H 12.13771240 7.87087380 11.43898400 0.05543330 -0.09531046 0.00403538 +H 9.16544860 12.93891340 11.26312480 -0.02041033 0.00078071 0.01545282 +H 7.97403760 11.92652580 10.41573720 -0.06463875 0.00096349 -0.07072982 +H 7.98956480 11.97626840 12.17665080 -0.19699776 0.00262134 0.23811699 +H 7.11538600 9.59865080 12.07728380 -0.14508674 0.12489298 0.23637527 +H 7.20041780 9.63998560 10.31657640 -0.06035117 0.07957519 -0.09670466 +H 7.47397320 8.12000400 11.16982980 -0.04053343 -0.15843775 0.02471201 +H 13.66149260 11.24074660 11.03088700 -0.01351072 -0.02579854 -0.02708390 +H 13.70355520 10.41636660 12.58946100 0.05470619 -0.00633645 0.16623744 +H 13.99377520 9.49951440 11.11357460 0.24754638 -0.33049008 -0.18154841 +H 10.20264940 11.01790640 6.46288920 -0.02535289 0.20210774 -0.52616301 +H 10.27429760 11.51695120 8.15557620 0.01289385 0.13404951 0.07069061 +H 11.38741520 9.31900240 8.74029220 0.00089358 -0.07376479 0.25117322 +H 11.36235500 8.84680340 7.03193780 0.00505821 -0.05727075 -0.06947976 +H 12.33869460 10.23190600 7.56325440 0.33151163 0.18171121 -0.06277953 +N 8.89764280 10.03137840 7.72152900 -0.13141069 0.02696584 -0.00990097 +O 8.79649000 8.80388420 7.72865280 0.11592813 -0.37793827 -0.01079537 +O 7.94819720 10.81248460 7.87228400 -0.12062805 0.27999022 0.05998253 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=0.1 energy=-195.16241166 stress="0.00025629706779453713 1.2255128270562268e-05 8.779381634576902e-06 1.2255128270562268e-05 0.00015643314647473353 -1.4060709479552532e-05 8.779381634576902e-06 -1.4060709479552532e-05 0.0002691267457046643" free_energy=-195.16241166 pbc="T T T" +C 9.29646760 10.77702700 8.35183180 0.44168627 -0.54213287 0.08518455 +C 8.86297940 9.42703300 8.41146220 -0.16108322 0.35196983 -0.03991831 +C 11.62757440 10.03991660 8.68190660 -0.16523718 -0.27269377 -0.01302470 +C 10.67346760 11.03860800 8.48750640 -0.44586846 0.25455924 -0.07290928 +C 9.82048260 8.42355140 8.59259460 -0.40671188 0.05644898 -0.04514152 +C 11.16597240 8.71335940 8.72602200 0.58123665 0.25690193 0.05402173 +C 8.31630800 11.89379520 8.18315780 0.12388387 0.15811664 0.04766504 +C 7.39611000 9.08795320 8.31609620 0.16619638 0.25149161 -0.06692294 +C 13.07906480 10.37968960 8.86913940 -0.12407622 0.00360930 0.03662316 +C 9.22919820 9.90573960 12.94089580 0.18808517 -0.14517811 0.16804870 +C 10.75328720 10.01682340 12.78529240 -0.02111360 -0.07815594 0.13154375 +C 8.46468920 10.73480480 11.92114960 0.33752467 0.08488721 -0.02876842 +H 10.99635000 12.08195480 8.44393340 0.06414457 0.06626679 0.00285051 +H 9.48444000 7.39030200 8.63097180 -0.03619630 -0.22122434 0.01592096 +H 11.88517960 7.90615640 8.86812760 0.05485013 -0.09273934 0.01362730 +H 8.82107360 12.86771900 8.15016680 0.02633834 0.03339624 -0.00410040 +H 7.72979860 11.78805000 7.26601720 -0.13861152 -0.03594417 -0.23579455 +H 7.59624060 11.92049220 9.00993720 -0.13299859 -0.00040855 0.16070684 +H 6.83501560 9.52780040 9.15599460 -0.03549649 0.00374182 0.04599231 +H 6.94062720 9.49098080 7.39587580 0.01941185 -0.03511135 0.00926144 +H 7.23792640 8.00814420 8.33213960 -0.04523657 -0.21832286 -0.00054649 +H 13.37638780 11.23504160 8.25225440 0.03118241 0.10227577 -0.06992119 +H 13.28430620 10.64221940 9.91585980 0.03548022 0.04424003 0.13166373 +H 13.72072160 9.53292220 8.61639300 0.15139085 -0.17259425 -0.06338167 +H 8.94873620 8.84321720 12.85544260 -0.04671456 -0.07821453 -0.02882612 +H 8.96013360 10.20626380 13.96658340 -0.04734712 0.05545877 0.07693663 +H 11.04141520 11.07768740 12.82541080 0.05065235 0.12089890 0.02580266 +H 11.03877760 9.66691100 11.78570140 0.04461003 -0.06519435 -0.20734930 +H 8.70961780 11.80126680 12.02000780 -0.00178032 0.11322215 0.01126328 +H 8.73798320 10.43468120 10.90391200 0.00657293 -0.04052961 -0.14021417 +H 7.38885740 10.62689020 12.03169380 -0.42283547 -0.04150737 0.05417567 +H 11.36371760 8.30309040 13.74036480 -0.12837853 -0.56863176 -0.02814613 +H 11.34652720 9.61203060 14.71030580 0.01595097 -0.01767477 0.06410478 +N 11.57487160 9.29073600 13.76630020 0.02048836 0.66877272 -0.09042784 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=0.1 energy=-195.13377591 stress="0.0002783212501112037 -3.829087829865305e-05 -7.588532900904005e-06 -3.829087829865305e-05 0.00019003862997824116 -3.5546892434095367e-06 -7.588532900904005e-06 -3.5546892434095367e-06 0.00032525483347759513" free_energy=-195.13377591 pbc="T T T" +C 9.22061240 10.78380680 8.33081120 -0.64480855 -0.21744591 -0.01666193 +C 8.76540320 9.44838600 8.18945060 0.15491774 -0.08105572 0.02521684 +C 11.55608220 10.02340860 8.28107280 -0.50212648 0.15586817 -0.03201564 +C 10.58060420 11.03774300 8.37098920 0.82913953 0.04738620 0.02512572 +C 9.72352400 8.42927420 8.08160020 0.17316591 0.66175940 0.06218472 +C 11.09571640 8.71760260 8.12301980 -0.27259462 -0.22958980 -0.02215729 +C 8.22922660 11.91209800 8.43323900 0.07528652 0.02313985 0.15848616 +C 7.29435460 9.12938680 8.14932740 0.22713457 -0.13344969 -0.37720317 +C 13.01325160 10.33243180 8.41578380 0.04471281 -0.10120427 0.04594736 +C 9.52143640 9.85649980 13.73268040 -0.06943602 0.45543306 0.06687927 +C 10.77096380 10.04704000 12.87733380 0.20141606 -0.04333144 -0.09137827 +C 9.61696760 10.60783600 15.06580140 -0.03940509 -0.47020513 0.03854551 +H 10.92430640 12.07160760 8.48649480 -0.04416915 0.00658616 0.00345227 +H 9.39033340 7.40620700 7.96317540 -0.08116176 -0.35444657 -0.03737090 +H 11.80846620 7.89775100 8.04631980 0.12444839 -0.09245060 -0.00722453 +H 8.73758700 12.87703600 8.54420100 0.04395476 0.06781695 0.01704203 +H 7.58841280 11.97487440 7.54680620 -0.11213021 -0.01857420 -0.19302777 +H 7.55079480 11.78983100 9.29332540 0.01362166 -0.02853809 0.02500153 +H 6.77971980 9.46446180 9.05081860 -0.17660939 0.11173266 0.29137220 +H 6.80037980 9.62286100 7.29491020 -0.01768986 0.00806737 0.03459243 +H 7.13393420 8.04720220 8.04355460 -0.02256020 0.01272017 0.02516728 +H 13.26047960 11.31457680 8.00231480 0.05428151 0.16984531 -0.06223330 +H 13.29415960 10.33324960 9.47931860 0.04386546 0.01289674 0.09268267 +H 13.63146540 9.57758420 7.91326420 0.05072743 -0.03315358 -0.03323250 +H 8.63695060 10.20026680 13.16853320 -0.01507930 -0.00510676 -0.02024899 +H 9.37733960 8.78841580 13.91120960 -0.06002973 -0.35720445 0.09041468 +H 11.65492880 9.74294960 13.46476000 0.02077895 -0.01447925 0.07389480 +H 10.91610580 11.11548500 12.66304340 -0.00906338 0.16650964 0.01720202 +H 10.49358500 10.26445660 15.64032360 -0.01789649 0.03715320 -0.00683081 +H 9.72103280 11.68339980 14.91440200 0.02344746 0.30198044 -0.06210468 +H 8.72890380 10.43596220 15.69199140 -0.00740964 0.03324335 -0.00677806 +H 10.15114300 9.70147500 10.93141540 -0.07017804 0.08271230 -0.07433710 +H 10.62826020 8.34792160 11.71643900 0.03418421 0.00235767 0.01788463 +N 10.83342540 9.34417100 11.60154720 0.04726494 -0.17697317 -0.06828716 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=0.1 energy=-195.22120274 stress="0.0002826107459824944 -4.471429620801018e-06 -9.238082623256314e-06 -4.471429620801018e-06 0.0001902589178013301 -4.541234658864897e-06 -9.238082623256314e-06 -4.541234658864897e-06 0.0002639210337427488" free_energy=-195.22120274 pbc="T T T" +C 9.29401280 10.82040400 8.58505480 0.15517053 -0.38844336 0.00121201 +C 8.85042140 9.47251440 8.60222180 0.24216433 0.05969686 0.02247448 +C 11.62463360 10.05453380 8.82025700 -0.07496690 0.33134091 -0.02278973 +C 10.66813260 11.07664380 8.68965940 -0.07997540 -0.15708125 0.00734130 +C 9.80917440 8.45511780 8.72225100 -0.13666082 0.25820358 -0.01500981 +C 11.17048400 8.73820960 8.83349040 -0.11677242 -0.16927968 -0.00328029 +C 8.31039340 11.94649420 8.47996640 0.14142577 0.04449199 0.18994324 +C 7.38860720 9.13752700 8.51898200 0.06036078 0.47105678 0.10700778 +C 13.08418460 10.38273980 8.96080820 0.10530426 -0.16146067 -0.11139829 +C 9.29298140 9.90931640 12.27705440 -0.07385440 -0.12279662 0.19179492 +C 10.67061460 9.98995020 12.93404920 0.09840179 0.16881809 0.08150341 +C 8.56894940 8.58987100 12.55187280 0.25254731 0.09491713 0.08931287 +H 11.00560000 12.11380320 8.66908640 0.04972356 0.13143346 -0.00336305 +H 9.47343160 7.41995900 8.73269840 -0.04087300 -0.16747902 0.01072267 +H 11.88498560 7.91988680 8.92760160 0.06606231 -0.06831519 0.00643479 +H 8.81998600 12.91492200 8.45231960 0.05387291 0.12017210 -0.02443312 +H 7.68623260 11.86407700 7.58761140 -0.17247397 -0.02954225 -0.25734813 +H 7.62861880 11.95630580 9.34178240 -0.10281976 -0.00599134 0.09614288 +H 6.83230280 9.58848300 9.35962940 -0.00544690 -0.04316520 -0.01717980 +H 6.93650120 9.53895700 7.60195040 -0.07381537 0.01962628 -0.11264293 +H 7.22373340 8.06511040 8.53978020 -0.06283248 -0.41161497 0.01252163 +H 13.36332620 11.26127640 8.36959720 0.00450302 0.13401287 -0.09263719 +H 13.35163340 10.59933180 10.00141480 0.02759523 0.03855209 0.22980838 +H 13.71892840 9.54474200 8.63589660 -0.02840075 -0.00044706 0.00393467 +H 8.68086920 10.75648420 12.62404180 -0.07375123 0.08924939 0.03244563 +H 9.42046900 10.03730940 11.19729400 0.01316768 0.02689490 -0.21874772 +H 11.26733700 9.12064440 12.62526840 0.08654782 -0.14316452 -0.07360029 +H 10.57911080 9.91676120 14.03116780 -0.03512919 -0.00855610 0.01530059 +H 9.17075180 7.74041840 12.19840940 0.02732799 -0.06825141 -0.03229714 +H 8.38756820 8.44222720 13.62677340 -0.01020182 0.00190516 0.05073006 +H 7.60546820 8.54654960 12.04025580 -0.24224154 -0.00940438 -0.11901616 +H 10.97899500 12.01732040 12.98005220 -0.23429438 0.41221499 0.18214674 +H 11.51461480 11.30942980 11.62105460 0.02685059 0.03917858 -0.21870638 +N 11.45807040 11.19577600 12.63320960 0.15348443 -0.48677215 -0.00832803 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=0.1 energy=-195.18687444 stress="0.0002760404965709509 4.943652214850744e-05 6.0127434609486477e-05 4.943652214850744e-05 0.0001570551815157282 -9.578469564945485e-07 6.0127434609486477e-05 -9.578469564945485e-07 0.00025196975461945275" free_energy=-195.18687444 pbc="T T T" +C 9.32221380 10.79031580 8.54605680 0.34624264 -0.40544225 0.02015648 +C 8.89321260 9.44099960 8.48766880 0.19695033 0.02819987 0.00072445 +C 11.66184060 10.04417800 8.70450180 0.11845388 0.44977479 -0.00170714 +C 10.69461280 11.06146800 8.64624460 -0.21107157 -0.34259224 -0.02281578 +C 9.86314960 8.42890140 8.53135880 -0.13517113 0.32389461 0.00973747 +C 11.22165300 8.72432000 8.64272380 0.08907126 -0.18178995 -0.00117414 +C 8.32835820 11.90091760 8.53844620 -0.12834703 0.19603625 0.07725904 +C 7.43411860 9.10450940 8.41125020 0.05449454 -0.02598331 0.16250354 +C 13.12502260 10.39552820 8.85648400 -0.21074390 -0.27497415 0.01165334 +C 10.33529420 9.75104940 13.41264900 0.14035673 0.32980609 -0.18834318 +C 9.49321860 10.16694480 12.19438580 0.09866953 -0.44590917 0.04888907 +C 11.36462440 10.81617400 13.81372320 -0.44685915 -0.03575875 -0.34927876 +H 11.01149920 12.09994760 8.69044800 0.11117823 0.25212826 0.01418142 +H 9.54218600 7.39125500 8.48032080 -0.06043092 -0.20441852 -0.01392661 +H 11.95317540 7.91369560 8.67489520 0.01296444 -0.04859846 0.00531823 +H 8.81558600 12.88053280 8.54350600 0.09605039 0.13081501 0.00747008 +H 7.67090360 11.86224100 7.66344260 -0.12729327 -0.03250107 -0.19316061 +H 7.67122800 11.85061120 9.41843760 -0.06646061 -0.03461872 0.11148888 +H 6.91006200 9.46196540 9.31083280 -0.01375528 0.01224222 0.04939140 +H 6.95173520 9.56826660 7.54606680 -0.11603284 0.12458595 -0.21558525 +H 7.27949720 8.02317800 8.34192860 -0.01331644 -0.14214081 -0.00811877 +H 13.40935120 11.23993480 8.22112180 0.02253552 0.13510317 -0.11684323 +H 13.35551400 10.67678460 9.89304280 0.02618045 0.04333472 0.13017877 +H 13.76426500 9.54037520 8.60007400 0.04827253 -0.02047723 -0.01992697 +H 9.66156300 9.55463820 14.25427640 -0.17118825 -0.05126104 0.21986955 +H 10.84533320 8.80396860 13.19451860 0.06657567 -0.17841892 -0.05911529 +H 10.14858640 10.31210340 11.32562720 0.07543620 0.06156741 -0.09633588 +H 9.02995000 11.14005100 12.39760700 -0.15023693 0.19539315 0.04765533 +H 12.08321700 10.98796260 13.00614280 0.16349328 0.02037523 -0.16427092 +H 10.86896200 11.77614240 14.01320800 -0.03165504 0.09050537 0.06228371 +H 11.91927460 10.53187400 14.70235440 0.23114277 -0.12421271 0.37450517 +H 7.90709540 8.92276960 12.60511220 -0.08519238 -0.06478219 0.07202591 +H 8.84881320 8.39460080 11.37594880 0.27787145 -0.49219288 -0.24202642 +N 8.44300780 9.22035200 11.78857260 -0.20818509 0.71231028 0.26733710 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=0.1 energy=-195.20757061 stress="0.00026000390006439923 -2.954324722099952e-06 3.847328640285699e-05 -2.954324722099952e-06 0.00021919753755028705 1.81694512465576e-05 3.847328640285699e-05 1.81694512465576e-05 0.0002840524160019" free_energy=-195.20757061 pbc="T T T" +C 9.30422980 10.78569920 8.62958760 -0.27357104 -0.01811699 0.05939574 +C 8.85069300 9.44375060 8.64908860 0.40033242 0.20496551 -0.02788442 +C 11.63888900 10.03305160 8.60160900 -0.04648078 -0.25710323 0.00527728 +C 10.67630260 11.04939600 8.60504780 -0.02147402 -0.13672897 -0.01628604 +C 9.81545940 8.42942820 8.62857520 -0.19229384 -0.11292854 0.00034372 +C 11.17867140 8.70591180 8.60868840 0.31137322 0.25766803 -0.01613775 +C 8.30749280 11.91975160 8.65647200 0.48016778 -0.01884227 -0.32322880 +C 7.39094000 9.12157040 8.70763240 -0.03093699 0.00276373 -0.10823967 +C 13.10955900 10.35630460 8.62815920 -0.09366918 0.01822063 0.05672961 +C 10.61796340 9.85300300 13.11244180 0.08629231 -0.00944922 -0.17710673 +C 9.36923300 10.09793260 12.26050500 0.05557682 0.00377184 0.10811130 +C 11.90593600 9.91910280 12.28434080 -0.25051055 -0.33976015 0.23512633 +H 11.01007220 12.08568040 8.58963240 0.03767103 0.20504274 0.00903783 +H 9.48401840 7.38803600 8.63141600 -0.02152883 -0.03885839 0.00942478 +H 11.90640640 7.88892600 8.59816920 -0.04841508 -0.00722841 -0.00146891 +H 8.81932840 12.89306120 8.63126780 -0.03537375 -0.02307009 0.03012204 +H 7.63552020 11.87410860 7.78920280 -0.11258961 0.00350037 -0.09137348 +H 7.68189080 11.88041560 9.54627860 -0.24266515 -0.01366140 0.36136780 +H 6.93203440 9.52044680 9.62056280 -0.09030262 0.06685370 0.15705164 +H 6.84391040 9.55773160 7.85818660 -0.04801458 0.03207354 -0.03891361 +H 7.22713900 8.04032800 8.69143060 -0.04135932 -0.15767863 0.00448087 +H 13.34671920 11.20345740 7.97201240 0.02236324 0.06992053 -0.05756749 +H 13.43326920 10.63386420 9.64498020 -0.00027141 -0.00191185 0.01205638 +H 13.71683480 9.49968040 8.31422440 0.04947208 -0.08351307 -0.03565207 +H 10.65275660 10.59514660 13.92485980 -0.00337602 0.08107959 0.08947576 +H 10.52905660 8.86678600 13.59707960 0.01776075 -0.06275794 0.03343401 +H 9.33078940 9.36116460 11.44845260 0.01884604 -0.12213921 -0.12072512 +H 9.45518040 11.07319440 11.76361220 0.03074633 0.16516767 -0.08374927 +H 11.88980620 9.16844140 11.48387400 -0.00071229 -0.05506163 -0.09099426 +H 12.01814180 10.89356560 11.81310460 0.04215498 0.37624294 -0.17267700 +H 12.78958240 9.73265920 12.90094040 0.17711453 -0.00838452 0.11587663 +H 8.06967300 10.75559320 13.71409560 0.00538651 0.00364393 -0.05100926 +H 7.94787240 9.16198620 13.40493020 -0.04368727 -0.27101464 0.09138332 +N 8.08448000 10.06503820 12.95618100 -0.13802573 0.24729438 0.03431886 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=0.1 energy=-195.17077893 stress="0.0002486517808511515 -7.260932314810121e-05 4.888936649249601e-06 -7.260932314810121e-05 0.00010046195775820923 1.2263928798429763e-05 4.888936649249601e-06 1.2263928798429763e-05 0.00027079178061115795" free_energy=-195.17077893 pbc="T T T" +C 9.27782440 10.80374780 8.56926660 0.30513604 -0.27071638 0.02947562 +C 8.83037600 9.45907800 8.62181000 0.56390962 0.08016629 0.00762325 +C 11.61395560 10.04810940 8.73265960 -0.16028136 0.49501610 -0.03240996 +C 10.65649040 11.07394240 8.62295400 -0.32931962 -0.79192174 0.02146513 +C 9.80413480 8.44628600 8.70447580 -0.58824853 0.13151575 -0.02272478 +C 11.16307520 8.73427840 8.75899800 -0.07722293 -0.25842373 0.00333746 +C 8.29643320 11.92566920 8.46522520 -0.16817968 0.11270890 -0.06839178 +C 7.36879560 9.13083000 8.60059080 0.11607981 -0.07928186 -0.20861128 +C 13.06645140 10.37496040 8.87989240 0.22869329 0.12918141 0.16768639 +C 9.44238680 10.28960580 13.07528780 -0.21474696 -0.54361706 -0.42502009 +C 10.58021380 9.64768600 12.26505780 -0.09819587 0.10615493 0.18592576 +C 8.21281900 10.56445620 12.20192820 0.03291523 -0.14756123 0.35930708 +H 10.98648860 12.10079060 8.58877000 0.15695887 0.49358350 -0.00888045 +H 9.46185380 7.40732440 8.73683660 0.07070624 -0.00955217 0.00361673 +H 11.87664160 7.91656320 8.84386920 0.12983254 -0.08792436 0.00819396 +H 8.79082940 12.89897720 8.50700600 0.11881178 0.17659501 -0.00102466 +H 7.72468800 11.88554980 7.52650920 -0.04629150 -0.03453992 -0.10045525 +H 7.55387760 11.89792680 9.27327300 -0.10151728 -0.02610428 0.12201498 +H 6.84248800 9.59465220 9.43710080 -0.17193521 0.15628174 0.26445340 +H 6.88064720 9.49313980 7.68452840 -0.04409829 0.03482429 -0.09090652 +H 7.20822460 8.05105900 8.66206320 -0.03680070 -0.17242651 -0.00195209 +H 13.36043720 11.24052040 8.27420180 -0.00852174 0.10854713 -0.07781937 +H 13.31347360 10.61791060 9.92903600 -0.04447096 -0.02062611 -0.02498320 +H 13.70585800 9.53492160 8.59519220 0.08433444 -0.17422531 -0.06393519 +H 9.17075460 9.61646160 13.90591080 -0.00787730 -0.00943472 0.05502930 +H 9.79909880 11.21362620 13.52432480 0.17033067 0.45047391 0.21472474 +H 10.83273520 10.30299340 11.42081480 0.03332939 0.08227864 -0.10309688 +H 10.22652780 8.71224720 11.81015680 -0.06768381 -0.10051482 -0.04720761 +H 8.46353680 11.24389040 11.38783360 0.07106282 0.22143904 -0.24950597 +H 7.83589760 9.63740860 11.74876060 -0.01107756 -0.07998122 -0.02262685 +H 7.39355820 11.00998420 12.78067400 -0.06189718 0.04598686 0.03920824 +H 11.63053920 8.70794480 13.76237320 -0.04219194 -0.11550375 0.10173760 +H 12.18729360 10.20264060 13.42123240 0.01620246 0.03858174 -0.00798008 +N 11.81296660 9.35210300 12.99230100 0.18225521 0.05901993 -0.02626762 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=0.1 energy=-195.21255395 stress="0.0002033937368511126 -3.5732015594769064e-06 -1.836957899516992e-05 -3.5732015594769064e-06 0.00020639658306515716 7.452262032158597e-06 -1.836957899516992e-05 7.452262032158597e-06 0.00021636779335033974" free_energy=-195.21255395 pbc="T T T" +C 9.28556300 10.76835580 8.58725340 -0.11443831 -0.08006856 -0.03457431 +C 8.84145540 9.42619560 8.66396340 -0.05465833 0.31009357 0.00516566 +C 11.63318220 10.02256800 8.69548860 -0.53764679 -0.20290765 -0.05686955 +C 10.66145140 11.03258480 8.60099300 -0.03436604 -0.20317785 0.02424936 +C 9.80073400 8.41978460 8.73585780 0.10615334 -0.23280885 0.00209836 +C 11.16425560 8.69692920 8.75026160 0.39621217 0.46363762 0.00394844 +C 8.28714880 11.89625540 8.50005460 0.39758000 -0.12419958 0.31692793 +C 7.37592040 9.09518840 8.66865020 0.10251291 0.02791028 0.00978281 +C 13.09214200 10.36275560 8.76936580 -0.10817881 -0.40209441 0.25810644 +C 10.43477580 9.37274080 12.55373040 0.14412076 -0.17481825 -0.05113760 +C 9.59406220 10.63445400 12.75819780 -0.10457871 -0.17941743 0.22240347 +C 9.94979660 8.17942240 13.38349420 0.03844777 0.20451281 -0.34613938 +H 10.98729740 12.06746720 8.53725340 0.08279196 0.27486478 -0.01619387 +H 9.47886220 7.37889900 8.78456600 -0.07253394 -0.09299423 0.00801244 +H 11.88973860 7.88702380 8.81306200 0.04086749 -0.15417065 0.00858832 +H 8.79581620 12.86119360 8.43822820 0.07263648 0.18043048 -0.03805898 +H 7.63427800 11.79599500 7.63512620 -0.25241068 -0.05776326 -0.33357852 +H 7.64571980 11.92269000 9.39074640 -0.11183018 -0.00514427 0.09879272 +H 6.86007300 9.55272420 9.52419240 -0.04964388 0.04869693 0.09438549 +H 6.87465660 9.46740120 7.76688380 -0.08560213 0.07048911 -0.14232943 +H 7.21689380 8.01447780 8.71556740 -0.02878156 -0.16473252 0.02681686 +H 13.34520720 11.20827900 8.13753260 0.10163219 0.35373742 -0.26966325 +H 13.37055100 10.62343240 9.80060120 0.05469778 0.05689762 0.10064397 +H 13.71089740 9.50702600 8.47687840 0.10014559 -0.06619016 -0.05653480 +H 10.42772900 9.10988880 11.48152420 -0.00917988 0.01068700 0.01506247 +H 11.48806200 9.59625080 12.80334000 -0.00346432 0.02078696 0.01577174 +H 9.57075840 10.88315620 13.83320560 0.00101598 0.04325900 0.02830588 +H 8.54972760 10.40713540 12.48745740 -0.08432239 0.01223339 -0.05239628 +H 10.00359220 8.39128220 14.45074940 0.01323220 0.07667697 0.38507137 +H 8.90785600 7.93995120 13.14600540 -0.21186745 -0.05202167 -0.03912575 +H 10.54384400 7.28096820 13.19059060 0.12302798 -0.13233627 -0.04201590 +H 10.08244200 11.59615300 11.03136160 0.01724735 -0.02046336 -0.24810053 +H 10.93901800 12.10415080 12.31636800 0.29897362 0.11553632 0.09713114 +N 10.00757780 11.82286900 12.02274380 -0.22779218 0.07485874 0.00545328 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=0.1 energy=-195.1674037 stress="0.00022009383698529125 -0.00010286912682429775 -4.611996520277773e-05 -0.00010286912682429775 0.00014586265769082928 1.5804736925543337e-05 -4.611996520277773e-05 1.5804736925543337e-05 0.00029200063459071043" free_energy=-195.1674037 pbc="T T T" +C 9.26412800 10.79393100 8.56818820 -0.09667925 -0.02449533 -0.00060778 +C 8.81978260 9.45145920 8.60595280 0.28868664 0.09428328 -0.01110166 +C 11.60636580 10.03769880 8.58117900 -0.51799466 0.03161499 -0.02281207 +C 10.63778820 11.05365060 8.55236980 0.11179943 -0.03820851 0.00145882 +C 9.78583580 8.43373540 8.61163960 -0.34751154 0.20773667 0.00230510 +C 11.14608580 8.71962740 8.60023160 0.19718985 -0.21606703 0.01526203 +C 8.27576580 11.93523660 8.56007160 -0.09729895 -0.53398391 -0.16870505 +C 7.35941820 9.12881920 8.64866120 -0.10323410 -0.24646099 0.10922601 +C 13.05737640 10.35662940 8.65653980 0.45435307 -0.13782859 0.03447722 +C 9.67698560 10.04881640 13.44756020 -0.20772366 0.02574930 -0.17305924 +C 10.45546100 9.90123300 12.13673720 -0.00935143 0.16586247 0.10777798 +C 8.15731980 10.05576220 13.24529480 0.24932611 -0.10301980 0.18153299 +H 10.97267100 12.09335960 8.52979660 0.01798303 0.08901294 -0.00033415 +H 9.44459640 7.39838420 8.63292700 0.01992303 -0.12688814 0.00056799 +H 11.86524200 7.89535460 8.62313520 0.01441835 0.03496000 -0.00833337 +H 8.77959820 12.89389780 8.52682260 0.23474040 0.42680094 -0.01853552 +H 7.59436440 11.87568080 7.69423660 0.03235589 0.00413662 0.00060217 +H 7.63590460 11.91721300 9.44990160 -0.10964228 -0.00566559 0.19482867 +H 6.87595000 9.54730980 9.54279920 -0.03564430 0.06420852 0.12436694 +H 6.81848600 9.54031700 7.79046980 -0.09929259 0.10212483 -0.21611300 +H 7.18507720 8.04300380 8.66112180 0.03477370 0.01518786 -0.00792931 +H 13.30890480 11.26999500 8.11105260 0.02573668 0.20723500 -0.10671921 +H 13.35521060 10.50032420 9.70665980 0.00551631 0.00233282 0.08499948 +H 13.68128900 9.54206720 8.25353040 -0.06841407 0.02900050 0.01968894 +H 9.95853900 9.23456780 14.12655680 0.05119981 -0.19279202 0.14330684 +H 9.98521220 10.97698700 13.94396580 0.08477479 0.22341053 0.10162300 +H 10.16382060 10.70680540 11.44684820 -0.00823166 0.08334963 -0.06551523 +H 10.15550240 8.97421840 11.63766100 -0.02945400 -0.22694638 -0.13251862 +H 7.84687680 10.87137560 12.58593980 -0.05781105 0.18473730 -0.14933881 +H 7.82224020 9.11601340 12.79419780 -0.08037811 -0.16736418 -0.12300153 +H 7.62521060 10.16929720 14.19892320 -0.03509589 0.03484192 0.05158635 +H 12.22936600 9.13107220 12.82114660 0.09416380 -0.18520763 0.13726610 +H 12.23184220 10.75805120 12.71034740 0.04935405 0.14121795 0.07264938 +N 11.91644240 9.90807000 12.24226020 -0.06253740 0.03712405 -0.17890145 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=0.1 energy=-195.10454608 stress="0.00018762425196911227 0.00010162181739907212 -1.2944765096899359e-05 0.00010162181739907212 0.0001794051955748024 -1.5375670622193615e-05 -1.2944765096899359e-05 -1.5375670622193615e-05 0.00021897598270084558" free_energy=-195.10454608 pbc="T T T" +C 9.31549940 10.70698580 8.20535980 -0.26792364 -0.28587906 0.01526276 +C 8.85991840 9.37060800 8.31860080 0.03571503 0.05179588 0.01950429 +C 11.63655400 9.94340800 8.20893240 0.23921362 -0.61011817 0.03097161 +C 10.68910280 10.95345420 8.14762500 -0.32214191 0.52123335 -0.03710382 +C 9.81005340 8.33921760 8.33279820 0.12057862 0.59338033 -0.03582861 +C 11.17594580 8.61834180 8.27979760 0.01261551 0.15672982 0.00188569 +C 8.32918120 11.84151380 8.18562820 0.03734153 0.10807235 -0.13618079 +C 7.39230640 9.05949700 8.45989360 0.22846458 0.10182689 -0.14850035 +C 13.10267300 10.26054960 8.27906780 0.03167872 0.07704193 -0.01917266 +C 10.50990880 10.60352980 13.00639920 -0.11347852 -0.19892427 0.30608354 +C 9.49001940 9.53910680 13.44296220 0.35697543 0.01322820 0.18423723 +C 10.50806880 10.83277820 11.51239180 -0.15555722 0.01816790 -0.25021621 +H 11.01892500 11.99593500 8.08448140 0.04254891 -0.00766346 -0.00774002 +H 9.47519440 7.31456440 8.39740500 -0.13923755 -0.42821569 0.03909480 +H 11.89495660 7.80000300 8.30868140 0.08575665 -0.08448571 0.00996873 +H 8.83571560 12.81130100 8.08355820 0.01638589 -0.00539744 -0.00268497 +H 7.60779460 11.75183540 7.35518900 0.04889633 -0.03062795 0.01022083 +H 7.72968780 11.87673180 9.10586560 -0.05267129 -0.02652940 0.12924985 +H 6.98402840 9.48718840 9.38310840 -0.08383934 0.09159903 0.17055954 +H 6.80124600 9.47364380 7.63198460 -0.06127533 0.05528736 -0.08973623 +H 7.22099220 7.98215240 8.48727360 -0.03839559 -0.23636620 0.01239619 +H 13.36806680 11.12206480 7.65389040 -0.00181141 0.07979156 -0.07559656 +H 13.39363900 10.51431700 9.30895720 0.01259223 0.02881679 0.11545939 +H 13.72418780 9.41419940 7.97221960 0.06230827 -0.15681833 -0.07432501 +H 10.28674860 11.53790620 13.53914900 -0.05191281 0.19012446 0.08340849 +H 11.50971220 10.29491380 13.34802980 0.12486439 -0.05150580 0.03021476 +H 9.74799640 8.58163640 12.96724120 0.01459831 -0.11733263 -0.05138383 +H 8.50443220 9.80802740 13.05869640 -0.36160476 0.10707987 -0.12970973 +H 10.71967400 9.91152400 10.95631120 0.02793412 -0.12686368 -0.04677224 +H 9.52823440 11.19265820 11.16255580 -0.02903002 0.00659866 0.00950773 +H 11.24966040 11.57351760 11.20143100 0.15895606 0.15512979 -0.03233879 +H 9.09431140 10.16692480 15.35723720 -0.07154514 0.19786306 0.12020193 +H 10.25561260 9.02971240 15.27865720 0.30448255 -0.11091856 0.13775847 +N 9.35985100 9.30404340 14.88614420 -0.21148221 -0.07612087 -0.28869602 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=0.1 energy=-195.17841416 stress="0.00024712359727375197 -6.296053674134352e-05 4.4934296921679315e-05 -6.296053674134352e-05 0.00026268343610572303 3.9106113013130295e-05 4.4934296921679315e-05 3.9106113013130295e-05 0.0002363457468321585" free_energy=-195.17841416 pbc="T T T" +C 9.27216060 10.80237240 8.69639520 -0.07886225 0.31442361 0.07709396 +C 8.82629560 9.46982440 8.58169620 0.34467850 -0.09344542 -0.02982263 +C 11.61818060 10.06709040 8.59304520 -0.61990060 -0.11562619 -0.01587802 +C 10.64465680 11.07790920 8.70155340 0.19048050 -0.24265052 -0.01983600 +C 9.79318820 8.45846140 8.47044720 -0.15280517 0.30332284 0.03080004 +C 11.15485260 8.74548780 8.47303720 0.26162199 0.27433561 0.01996524 +C 8.27834620 11.93561660 8.81902620 0.34330239 -0.13840316 -0.53792456 +C 7.36537980 9.14129260 8.57191880 0.00163386 -0.05928500 -0.02054322 +C 13.07737860 10.39301100 8.63754020 0.04671638 -0.01893742 0.13801014 +C 9.84676500 9.20374600 12.48304100 -0.16740795 -0.02574428 -0.00940258 +C 10.16534880 10.65989320 12.81030740 -0.05225157 0.30168949 0.09652129 +C 11.08830500 8.38397800 12.15162000 -0.04318569 0.02451238 0.08803285 +H 10.97739240 12.11564000 8.79161520 -0.03278047 0.05498696 0.01075733 +H 9.46446920 7.42751400 8.38293900 -0.07045064 -0.25487968 -0.02963532 +H 11.88140160 7.93636060 8.38854360 0.03513589 -0.09173506 -0.01431169 +H 8.78613320 12.90379400 8.88446820 0.05232527 0.07938916 0.03124336 +H 7.60526780 11.96952080 7.94484440 0.00067941 0.00062306 0.04154244 +H 7.64648940 11.82359280 9.69435520 -0.32167077 -0.05926652 0.44567040 +H 6.86587320 9.48817980 9.48421880 -0.09660844 0.06730305 0.17049818 +H 6.84481620 9.61977120 7.73165660 -0.06240473 0.06492793 -0.11103197 +H 7.20538720 8.06151380 8.49484940 -0.03251004 -0.13720265 -0.01792695 +H 13.31527560 11.26969300 8.03184540 0.04328376 0.23274000 -0.15550694 +H 13.40311460 10.61637660 9.66379300 0.02054375 0.02685786 0.11537367 +H 13.68737940 9.56152540 8.28002880 0.12923992 -0.20522435 -0.09000411 +H 9.30936260 8.75759000 13.33931440 0.01559398 -0.02834860 0.00231406 +H 9.14515260 9.18239500 11.63138900 -0.00837825 -0.02661395 -0.03654994 +H 10.64860440 11.13280180 11.93803480 -0.01880954 -0.00660482 -0.01913146 +H 10.90661360 10.70381840 13.62429340 0.06305191 -0.03053019 0.06127612 +H 11.62712920 8.81608280 11.30146260 0.07599440 0.06034507 -0.11788115 +H 11.77581280 8.34526100 13.00701080 0.08443559 0.00425572 0.08669332 +H 10.82989760 7.35374220 11.88615380 -0.03302786 -0.15262835 -0.04879455 +H 8.57453060 11.12654760 14.01965480 -0.35211305 -0.29750907 0.61329727 +H 8.33845500 11.53115200 12.46378460 -0.16663302 0.02577200 -0.13690045 +N 9.03162940 11.51299200 13.21081280 0.60108255 0.14915050 -0.61800813 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2,4-trimethylbenzene perturbation=0.1 energy=-179.79019451 stress="0.0003461949592817327 1.0943843376796328e-05 -3.920422953658918e-05 1.0943843376796328e-05 0.0002518959050834753 -4.493434061224319e-05 -3.920422953658918e-05 -4.493434061224319e-05 0.0002586989066118321" free_energy=-179.79019451 pbc="T T T" +C 10.31126960 9.44962840 12.59698740 0.04523032 0.25537221 -0.29571706 +C 11.55942520 10.23120460 12.21420740 -0.18589111 -0.15526580 0.08636524 +C 9.22897320 9.33417300 8.57746500 0.34122810 -0.05784584 -0.29552482 +C 10.32004880 10.03075540 7.99793420 -0.11095774 -0.11768673 0.03136423 +C 8.59796840 11.33545860 9.85811880 0.27064020 -0.06619386 -0.20842580 +C 8.40247220 9.99493020 9.48770500 -0.08051929 0.20817200 0.14915628 +C 10.52072340 11.36296960 8.36646140 -0.06212463 -0.01007574 0.04966285 +C 9.68155060 12.00871060 9.27317700 -0.20788359 -0.00462287 0.16089724 +C 8.95283700 7.90803440 8.18948000 0.07957896 -0.11731372 -0.05888344 +C 11.22331140 9.36585700 6.99276500 -0.00196300 0.15319372 0.31485231 +C 7.69928620 12.01525820 10.85039980 -0.19475082 -0.05320654 -0.26907449 +H 9.41627360 10.08963340 12.51514640 -0.05749621 0.06762521 0.02353737 +H 10.39375520 9.09098000 13.62322720 0.02821878 -0.10876486 0.31992102 +H 11.66425860 11.11281800 12.85241120 0.04830257 0.22125572 0.18436937 +H 11.46478480 10.57986000 11.17422780 -0.04456353 0.08535322 -0.24201814 +H 9.90395880 8.57403860 10.89622740 -0.08923871 0.13610457 -0.27289387 +H 12.52854500 8.56924260 12.00916320 -0.01805094 -0.04510831 -0.03393546 +H 7.56156080 9.44897760 9.91613400 -0.13004913 -0.07485929 0.06452818 +H 11.35067840 11.91337060 7.92748160 0.13296687 0.07765223 -0.07130297 +H 9.86307760 13.05461720 9.53149700 0.02698561 0.02370669 -0.00646104 +H 8.10607280 7.49859500 8.74723020 -0.13669115 -0.05174178 0.09061223 +H 8.71986620 7.81619240 7.11565820 0.00777922 0.03895675 -0.00394249 +H 9.82030260 7.24948440 8.37028220 -0.01543524 0.06462783 0.00716235 +H 11.70162820 8.46969280 7.40773020 0.06360557 -0.12781617 0.06559028 +H 10.66957700 9.04329260 6.10925140 -0.17993589 -0.10305462 -0.28104710 +H 12.01507920 10.04710000 6.66606340 0.08852588 0.07910533 -0.04177024 +H 6.72485140 11.51239780 10.91844480 -0.02095968 -0.00862042 0.01323783 +H 8.13729000 12.01582560 11.85018280 0.14574467 0.00788666 0.32339764 +H 7.52289300 13.06117660 10.57254820 -0.01802770 0.10897124 -0.01132418 +O 10.18214380 8.28353040 11.78100220 0.06237731 -0.34753853 0.14936577 +O 12.73355140 9.44729960 12.38275240 0.21335429 -0.07826828 0.05830092 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2,4-trimethylbenzene perturbation=0.1 energy=-179.77205776 stress="0.00038080818436568716 -5.834962187459726e-05 -9.65299318390853e-06 -5.834962187459726e-05 0.0002643950139457684 -4.7239205102249366e-05 -9.65299318390853e-06 -4.7239205102249366e-05 0.0003095140907451194" free_energy=-179.77205776 pbc="T T T" +C 10.05090680 9.81065340 12.79779200 -0.04915706 0.14743331 0.05023275 +C 11.43603480 10.41408720 12.63021440 0.11795343 -0.14231900 -0.10686282 +C 9.91853940 11.16571120 8.92954840 -0.36987248 -0.57533195 -0.14670271 +C 8.56227180 11.09351400 8.51925160 0.26973058 0.35173800 0.12219497 +C 10.11813080 8.71170660 8.69031400 -0.45980257 0.19999634 -0.12936264 +C 10.65597640 9.96468800 8.99349700 0.09053409 0.57991087 0.09277042 +C 8.01870720 9.84504600 8.21323820 -0.11464658 -0.07345567 -0.05012048 +C 8.76722960 8.67737080 8.29736120 0.34318923 -0.19361511 0.07839474 +C 10.54405100 12.47975960 9.28608600 0.19611795 -0.12075544 -0.19441116 +C 7.72689520 12.34286660 8.40582360 0.15178058 -0.09910766 0.12991167 +C 10.93868620 7.46603420 8.80346160 0.05292151 -0.16175415 -0.08866059 +H 9.27655640 10.56340140 12.55253900 0.00395976 -0.02488390 0.00746834 +H 9.90766240 9.49284760 13.84139140 -0.02317462 -0.04569183 0.00270100 +H 11.58859440 11.24219200 13.33316020 -0.00740818 0.10189422 0.13406082 +H 11.53959860 10.82245380 11.60646460 -0.00758670 0.01561069 -0.03516048 +H 9.83073900 8.90049960 11.07359780 -0.04427323 0.16423916 -0.52177802 +H 12.12786820 8.61595360 12.50246080 -0.10645149 -0.28324444 -0.13668115 +H 11.70470660 10.03227740 9.29213260 0.09881463 -0.04653570 0.01839409 +H 6.97615940 9.78488140 7.89262880 -0.03851211 0.01645570 -0.00374341 +H 8.31477360 7.71798100 8.04956860 -0.09793686 -0.09308270 -0.03631913 +H 11.59789260 12.35314280 9.56068040 0.07234116 0.01361879 0.04299277 +H 10.50225860 13.18401880 8.44232540 -0.01607018 0.07421625 -0.04113810 +H 10.02802640 12.95712180 10.12424900 -0.12495955 0.12821658 0.19656947 +H 7.61841460 12.84712840 9.37936160 -0.01598999 0.00856668 0.03387305 +H 8.18911780 13.07470840 7.73029040 0.04966726 0.08464713 -0.09264689 +H 6.72644900 12.11917320 8.02696800 -0.16022538 -0.03796265 -0.04355323 +H 12.00940840 7.68241480 8.75607320 0.18434651 0.06365012 -0.01430502 +H 10.75791300 6.95186240 9.75450020 -0.05759590 -0.09311537 0.19416859 +H 10.70329380 6.75209060 8.00478460 -0.04412630 -0.05438612 -0.08253036 +O 9.90558140 8.63001700 11.99986920 0.03179555 -0.21309497 0.48552518 +O 12.45749880 9.44615760 12.88425760 0.07463696 0.30814280 0.13471831 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2,4-trimethylbenzene perturbation=0.1 energy=-179.77224599 stress="0.00029313100934246264 2.157926882164626e-05 -7.96093254289983e-06 2.157926882164626e-05 0.00025929182501275455 -4.542857451237626e-06 -7.96093254289983e-06 -4.542857451237626e-06 0.00031671860855554435" free_energy=-179.77224599 pbc="T T T" +C 10.39201420 9.81100860 12.64655580 0.12808795 0.09119063 -0.37694595 +C 11.60889420 10.59224600 12.16397700 -0.26564614 0.13459524 0.08211867 +C 8.41172540 10.38155800 9.24420720 0.05754296 0.02064254 -0.03597697 +C 8.91835180 9.06172040 9.24437720 -0.40698444 0.02626361 0.14973496 +C 10.40864020 11.16341980 8.05585040 0.30052719 -0.33436380 -0.09676995 +C 9.16545040 11.39727060 8.64688280 -0.03006414 0.00330567 0.02764871 +C 10.16849780 8.83033520 8.66352300 -0.16319483 -0.27372723 0.14053389 +C 10.90607340 9.84800460 8.08101320 0.17770384 0.55178957 -0.18791831 +C 7.07820760 10.69948120 9.85420260 -0.11239750 -0.10208739 0.05036647 +C 8.10064680 7.93268840 9.83135060 0.61792696 0.08042196 0.17631178 +C 11.19215880 12.27869140 7.42077200 0.04070896 -0.01937403 0.11601703 +H 9.46195180 10.29123880 12.29341900 -0.04211802 0.06676286 -0.02158419 +H 10.37587100 9.76914860 13.73487540 -0.00577005 -0.00957090 0.36091044 +H 11.57239720 11.62505700 12.54874140 0.02537851 -0.01765927 0.01907520 +H 11.58321140 10.64904540 11.05954200 0.01458137 -0.00547945 -0.13192412 +H 10.36580540 8.44832940 11.24200940 -0.03617790 0.03487883 -0.31299582 +H 12.71556240 9.04927080 12.50836580 -0.01300816 -0.23943548 -0.02746889 +H 8.76232280 12.41170420 8.62881880 -0.06506310 0.08587301 0.02723677 +H 10.55670520 7.81395040 8.65415140 0.09208856 -0.20133824 -0.02155491 +H 11.87612400 9.62933680 7.62464200 -0.03664661 0.00281917 0.02195361 +H 6.81527960 11.75414900 9.73110320 0.01231284 0.14620858 -0.04662906 +H 6.27049560 10.10025840 9.40728420 -0.02968025 -0.04269473 -0.03937416 +H 7.05769680 10.47982960 10.93218120 0.03100336 -0.04682662 0.08498562 +H 7.84569480 8.12047260 10.88554580 -0.01962970 0.01207675 0.02744921 +H 7.16445580 7.79078400 9.29669700 -0.38799924 -0.03702403 -0.24729109 +H 8.66181600 6.98783020 9.79385440 -0.04313181 -0.01660284 -0.01095360 +H 10.53382380 13.00072880 6.93191840 -0.16233434 0.16117938 -0.09406428 +H 11.77818700 12.83408680 8.16804140 0.03756908 0.02507016 0.08500668 +H 11.89748600 11.90880120 6.66992860 0.08869040 -0.10561480 -0.08316194 +O 10.46708780 8.44856860 12.20808880 0.04005656 -0.15358290 0.28226207 +O 12.82173220 10.00931780 12.62206200 0.15566768 0.16230376 0.08300215 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2,4-trimethylbenzene perturbation=0.1 energy=-179.6283597 stress="0.0002964099861617454 6.66948129268321e-05 -5.3643105812569855e-05 6.66948129268321e-05 0.00024460277656799027 2.727947058556904e-05 -5.3643105812569855e-05 2.727947058556904e-05 0.00034296849852023505" free_energy=-179.6283597 pbc="T T T" +C 9.97076600 9.56840440 13.61798780 -0.11005761 -0.23728346 -0.07506540 +C 11.44600160 9.89922200 13.56819300 0.24039256 -0.07895078 0.00164022 +C 9.98813400 10.98870800 9.02018520 0.49424853 -0.18695956 0.31707980 +C 10.47905460 9.68385760 8.79292140 -0.22786818 -0.31547058 -0.35047521 +C 8.23025980 10.64571380 7.35038300 -0.11036187 0.52631983 0.15534419 +C 8.89014140 11.43968200 8.30419680 -0.48375371 0.11852541 -0.34255930 +C 9.80811040 8.88578940 7.84471720 0.44333672 0.04760373 0.42191556 +C 8.70651740 9.35935740 7.14287560 0.00782580 -0.36328208 -0.18190986 +C 10.65489000 11.88531040 10.02436940 0.02674361 0.02376571 0.18066943 +C 11.69149060 9.15175380 9.50647560 -0.06830500 -0.06198175 -0.01493144 +C 7.07436120 11.19624080 6.55974880 -0.00934192 -0.01302014 -0.04916141 +H 9.36385060 10.47731200 13.51004680 -0.11538865 0.19836446 -0.01754026 +H 9.72649000 9.10320040 14.58417000 -0.01999348 -0.04195483 0.00475668 +H 11.71663960 10.57356840 14.39448700 -0.00998331 0.01679745 0.06482035 +H 11.68483120 10.42606140 12.62521320 0.00718206 0.05304754 -0.09190241 +H 9.53230220 9.02365940 11.76387720 -0.05614776 0.31152709 -0.54360435 +H 11.82874780 8.04535240 13.15414860 -0.10879360 -0.17363920 -0.14299689 +H 8.52598980 12.45639860 8.48547800 -0.00191988 -0.00582395 -0.00448852 +H 10.17626880 7.87036240 7.66406000 -0.04196863 0.04988464 -0.01838254 +H 8.22121640 8.70891060 6.41392600 -0.07058861 -0.03176505 -0.06192617 +H 10.24394440 12.89801420 9.98810740 -0.07551852 0.15864935 -0.01861834 +H 10.52575100 11.52272060 11.05947120 -0.01309658 -0.03181853 -0.04640097 +H 11.73998380 11.95959740 9.86644020 0.07467198 -0.02270170 -0.05955492 +H 12.57231180 9.78001880 9.33409700 0.16766321 0.14623608 -0.05289006 +H 11.56001900 9.11131060 10.59562980 -0.03409822 0.00800483 0.14333026 +H 11.94054260 8.13675760 9.17299860 -0.03072270 -0.04199886 -0.03890691 +H 6.47855280 11.90839840 7.14487900 -0.01774140 0.04728557 0.06684253 +H 7.42583200 11.73130600 5.66283820 0.03118951 0.01521576 -0.01924289 +H 6.40432080 10.39812200 6.21538480 -0.03204458 -0.06258134 -0.01397706 +O 9.62175900 8.58806220 12.61734520 0.08524125 -0.26090492 0.64097612 +O 12.25492620 8.72865620 13.69929420 0.05919896 0.20890927 0.14715977 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2,4-trimethylbenzene perturbation=0.1 energy=-179.82551663 stress="0.00036925664893586743 -5.644315291209622e-06 -4.211440182313263e-05 -5.644315291209622e-06 0.00022062383473271565 -7.139892600784604e-05 -4.211440182313263e-05 -7.139892600784604e-05 0.00031019052677965533" free_energy=-179.82551663 pbc="T T T" +C 9.89236120 9.56691340 12.60554960 -0.16453676 0.04230375 0.09857379 +C 11.21163860 10.30978860 12.50024560 0.06467150 -0.20504978 -0.08240383 +C 8.72071600 10.88941980 8.96339340 -0.27990445 0.06328364 -0.00542099 +C 8.55502760 9.52972860 8.62904540 0.01542570 -0.21874506 -0.07421687 +C 11.15138700 10.66822340 8.77176160 0.32262428 -0.17677663 -0.07501675 +C 10.00981440 11.42860460 9.02368300 -0.11595097 -0.05548932 0.00288325 +C 9.70606620 8.76063300 8.37567080 -0.21140485 0.17232337 0.04455502 +C 10.98248160 9.31630260 8.44357900 -0.02271983 -0.00216401 0.02123261 +C 7.51629760 11.75583980 9.23868420 0.21687432 -0.20317528 0.18101515 +C 7.18034880 8.91201440 8.52652660 0.46716778 -0.23757651 0.46660595 +C 12.52979820 11.26074980 8.88560660 -0.08725165 0.04054638 0.06753421 +H 9.04583340 10.25674940 12.42862580 0.00089606 0.05694162 0.00620799 +H 9.77784640 9.13167680 13.61011320 0.02266196 0.01470604 0.02640892 +H 11.28777200 11.05837060 13.29330760 0.03322125 0.18836585 0.20687092 +H 11.25786440 10.83536320 11.53052880 0.01104303 0.05812805 -0.10383916 +H 9.78161940 8.78213920 10.79253160 -0.01467606 0.07362478 -0.14711749 +H 12.06106560 8.60765000 12.17852880 -0.11474876 -0.36069811 -0.21170755 +H 10.12348100 12.48059580 9.27814720 0.02246739 0.19994016 0.04876774 +H 9.58823480 7.70919560 8.11635700 -0.00238268 -0.12499407 -0.03304973 +H 11.85240140 8.68671180 8.24374860 0.04188359 0.02702075 -0.00028723 +H 7.81624200 12.76942840 9.51129460 0.05391653 0.21154458 0.04592805 +H 6.85696680 11.82015300 8.36879780 -0.15395706 0.00300985 -0.22573343 +H 6.90900580 11.35062240 10.06347400 -0.01217223 -0.01825083 0.01592916 +H 6.63639300 8.98638260 9.48305380 -0.00588695 0.01037703 -0.02391156 +H 6.57462700 9.40999980 7.77659380 -0.30356586 0.24273228 -0.37220431 +H 7.24676020 7.84581440 8.26705720 -0.00383814 0.04051155 -0.01553071 +H 12.50592680 12.35251980 8.80509020 -0.00787133 0.13889008 -0.01197188 +H 12.98773000 11.01431080 9.85455080 0.02747573 -0.04289551 0.11219239 +H 13.20204840 10.87846040 8.11187060 0.08584064 -0.08580493 -0.15288167 +O 9.84905960 8.45615560 11.70981880 0.01806302 -0.24633688 -0.01151004 +O 12.32001400 9.41782820 12.64404600 0.09663478 0.39370715 0.20209805 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2,4-trimethylbenzene perturbation=0.1 energy=-179.71561325 stress="0.00023102440467217685 -2.0435905489403086e-05 3.849553114138164e-05 -2.0435905489403086e-05 0.0003158689519182379 -4.3783487469048956e-05 3.849553114138164e-05 -4.3783487469048956e-05 0.0003069091344963408" free_energy=-179.71561325 pbc="T T T" +C 10.16694520 10.15134020 13.21331380 -0.03005143 -0.03973337 -0.07227137 +C 11.42450520 10.58679540 12.49379880 0.24209361 0.06610655 0.12161880 +C 9.87058700 10.76779940 7.81203720 0.25233966 -0.13316293 -0.02361369 +C 8.57443720 10.99463640 8.31323620 -0.35597438 -0.00215466 0.19303653 +C 10.10137020 8.78940800 9.25634300 0.23120172 0.03030460 -0.15531087 +C 10.61038220 9.68101860 8.29566580 -0.31626142 -0.00308019 0.17387540 +C 8.06087120 10.11080420 9.27405200 0.31765696 0.01571314 -0.17770113 +C 8.81140980 9.01999320 9.72770740 -0.37433536 0.07231292 0.13442005 +C 10.45395600 11.66580740 6.75489680 -0.05663053 -0.02784539 0.18765625 +C 7.74137400 12.14837980 7.81747800 0.24016660 -0.07819151 0.08143870 +C 10.93721460 7.64194760 9.76315460 0.08826399 0.29266305 -0.19476521 +H 9.29892820 10.72425320 12.85838740 -0.15371977 0.14826081 -0.08339534 +H 10.26775580 10.30494540 14.28971360 0.04834501 0.05910802 0.27409180 +H 11.64448760 11.64535200 12.70922160 0.00821061 -0.01547123 0.01821737 +H 11.28043860 10.49189220 11.40599040 -0.04436796 -0.02109552 -0.23528733 +H 9.69448140 8.59315220 12.12701000 -0.05682445 -0.01855067 -0.19028909 +H 12.23183900 8.91462060 13.04290120 -0.13834236 -0.34003795 0.03441451 +H 11.61083540 9.51688460 7.90666540 0.26114103 -0.03960294 -0.10428225 +H 7.05461200 10.26980340 9.65804100 -0.12894689 0.01450932 0.05284631 +H 8.35218700 8.32916440 10.44368480 0.03196622 -0.02384232 -0.00789427 +H 11.46560200 11.35626940 6.48014100 0.15115625 -0.04525426 -0.02964669 +H 9.83952120 11.65776960 5.84873980 -0.12599870 -0.00319863 -0.21089658 +H 10.49500480 12.71101720 7.08959740 0.02256364 0.11712506 0.04911334 +H 8.24998280 13.11047380 7.96850500 0.05796125 0.09954987 0.03364234 +H 7.54736900 12.07025340 6.74285160 -0.03641913 -0.03053908 -0.24987014 +H 6.77733580 12.19528320 8.32540600 -0.20797319 -0.01297506 0.13996818 +H 11.43783880 7.12292420 8.93743940 0.04556919 -0.08671894 -0.09085914 +H 11.72879580 8.00431820 10.43393100 0.08579547 0.01689714 0.09525061 +H 10.33874380 6.91394780 10.30981980 -0.17996087 -0.21218602 0.15962417 +O 9.95459740 8.74345640 13.05165820 0.02090959 -0.19144031 0.14192851 +O 12.55729040 9.82025080 12.91829100 0.10046560 0.39253047 -0.06505979 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2,4-trimethylbenzene perturbation=0.1 energy=-179.77081841 stress="0.0002619397041197919 4.581463681784865e-05 -2.0624617517824165e-05 4.581463681784865e-05 0.0002637905674774905 -2.7355985245943242e-05 -2.0624617517824165e-05 -2.7355985245943242e-05 0.00030207682081788125" free_energy=-179.77081841 pbc="T T T" +C 9.80296920 9.81627020 12.80088540 -0.00280378 -0.02171820 0.08055009 +C 11.25953500 10.12188120 13.12522660 -0.04241558 -0.15757680 -0.29964493 +C 10.60760240 10.04675840 8.79196100 -0.12672710 -0.14561833 -0.07907615 +C 10.09886260 11.32635960 9.11764600 0.85963094 -0.11100539 0.17810179 +C 8.37607400 9.33450920 8.06667340 -0.42286142 0.28941598 0.02539460 +C 9.73001840 9.07602520 8.27178340 0.10470005 0.48056494 0.19179287 +C 8.75018940 11.57641640 8.91963560 -0.51209232 0.16593418 -0.04959418 +C 7.89170980 10.61461420 8.40472940 -0.12067336 -0.50879489 -0.21124210 +C 12.06369040 9.71689980 8.97254700 -0.08073189 -0.02123555 0.10018847 +C 11.01771440 12.39763160 9.65834820 -0.29315270 -0.06450612 -0.40432224 +C 7.44944080 8.28115380 7.51907400 0.10713838 0.09340455 -0.05062081 +H 9.25095500 10.74450460 12.58675880 -0.06857541 0.13330598 -0.02314951 +H 9.32658360 9.32103540 13.66088360 0.00467775 -0.00608673 0.03074228 +H 11.33256420 10.69823800 14.05008380 0.01790484 0.16018654 0.26201936 +H 11.70111080 10.73267960 12.31112320 0.01370407 0.03783768 -0.03074859 +H 9.79544420 9.35974200 10.86892480 0.00450960 0.04443160 -0.05302881 +H 11.67034440 8.30593660 12.63273680 -0.13286815 -0.23463392 -0.25872319 +H 10.12262440 8.09874220 8.02310300 0.16358390 -0.35666225 -0.08820515 +H 8.34995960 12.55829580 9.16368600 -0.03381738 0.18987188 0.05971518 +H 6.83012840 10.84387340 8.24997100 0.13797334 0.00397203 0.03914792 +H 12.26969540 8.66921140 8.73265820 -0.01094427 -0.12343527 -0.03982334 +H 12.69883260 10.33569740 8.33048380 0.12932667 0.15965057 -0.14718379 +H 12.40067800 9.89128240 10.00351240 0.02353696 0.03004833 0.11556137 +H 11.42855100 12.13282300 10.63202180 0.14900383 -0.12028871 0.35795685 +H 11.87382140 12.56672660 8.99187900 0.08832547 0.00728279 -0.07538340 +H 10.48471900 13.34679400 9.76361640 -0.07184117 0.14346278 0.04298333 +H 8.00487680 7.45412480 7.06583480 0.08705790 -0.11387367 -0.05395365 +H 6.81572080 7.85836760 8.30568760 -0.10678418 -0.07159653 0.19459601 +H 6.77685940 8.69158960 6.75592920 -0.05402733 0.07808476 -0.07646154 +O 9.70207220 8.88600680 11.71910180 0.00502751 -0.13107563 -0.02886846 +O 12.00593160 8.92293020 13.30332820 0.18421483 0.17065339 0.29127972 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=0.1 energy=-106.8186089 stress="0.00038589762325409667 -5.661339631501382e-05 2.416918303343152e-06 -5.661339631501382e-05 0.00030256148648452434 -6.854974574848072e-06 2.416918303343152e-06 -6.854974574848072e-06 0.0002755737003449352" free_energy=-106.8186089 pbc="T T T" +C 7.06382420 9.24373700 9.88041580 -0.21019043 -0.05912911 -0.28345293 +C 8.30178340 9.40100240 9.02797120 0.35392906 -0.02674077 0.01225811 +C 11.19172920 11.36090440 10.36557840 -0.25321135 -0.03515203 -0.21116824 +C 12.29516500 11.76924780 11.30811180 0.19360265 -0.07310510 0.02098096 +H 6.28848980 9.96963020 9.57126780 -0.00543113 0.02315176 0.02511406 +H 7.30549220 9.41343580 10.93071780 0.05935504 0.06121201 0.28535063 +H 8.70226580 10.42349020 9.10598920 0.01011199 0.02169102 0.03025577 +H 8.05704840 9.23343380 7.96259300 -0.08002045 -0.04131362 -0.12260346 +H 6.18867780 7.74559040 8.94372980 -0.14486776 -0.04086270 -0.35008002 +H 8.92925700 7.66195100 9.60032040 -0.31218520 -0.66991726 0.12733872 +H 10.38716080 12.12273940 10.36415260 0.00983774 0.01506428 0.03367791 +H 10.75702120 10.39778600 10.66556080 -0.01127543 -0.07513423 0.03700278 +H 11.89590680 11.91355660 12.31627080 -0.10791485 0.02138085 0.24812019 +H 12.72091100 12.73581400 10.98296400 0.07284032 0.19365856 -0.06839185 +H 11.99485200 11.99102300 8.67848680 0.01308146 0.05052347 -0.02601624 +H 13.47035520 10.45577440 10.50172860 0.04037945 -0.09381928 -0.23645398 +O 6.56678700 7.89537400 9.82062600 0.11853205 -0.01599146 0.39864697 +O 9.34635460 8.51443480 9.44279500 0.22518482 0.74463007 -0.13034675 +O 11.68923520 11.13735240 9.03388160 0.02726305 -0.02256253 -0.01292979 +O 13.31804240 10.78231680 11.40420540 0.00097896 0.02241609 0.22269718 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=0.1 energy=-106.91252793 stress="0.0003911962463208601 -3.5549083203798555e-05 1.2771301075272813e-05 -3.5549083203798555e-05 0.00023859262770238525 5.917666552434067e-05 1.2771301075272813e-05 5.917666552434067e-05 0.00026782459213874955" free_energy=-106.91252793 pbc="T T T" +C 7.16717640 9.27469400 10.00588540 -0.00395406 -0.14961954 -0.48096533 +C 8.45973060 9.64454200 9.29535620 -0.17591989 -0.00343877 0.10330373 +C 12.66290520 11.69703660 10.90467460 -0.12107617 -0.16185307 0.04517514 +C 11.31820520 11.74867120 10.20227780 -0.07502043 -0.06134183 -0.17792253 +H 6.36264600 9.97157740 9.71112360 -0.03226419 0.03853645 0.00471443 +H 7.30425200 9.33833640 11.08624760 0.02299727 -0.01556957 0.29269411 +H 8.71546820 10.69205120 9.49193420 0.04360781 0.12569100 0.01842105 +H 8.33373080 9.54157900 8.20237560 -0.02124396 -0.02407884 -0.11066455 +H 6.45620340 7.85284460 8.83933780 -0.24894804 -0.01052738 -0.69790202 +H 9.28306440 7.93480960 9.72124140 -0.10144969 -0.39424051 -0.00319695 +H 12.61878420 12.33334880 11.80519480 0.01539240 0.09348025 0.15015779 +H 13.43569540 12.09748580 10.24408020 0.19953388 0.03172341 -0.14740429 +H 11.04270880 12.79970660 10.01808960 0.03513325 0.05414338 -0.02128758 +H 10.54319860 11.32030220 10.86530400 -0.08264609 -0.04290784 0.10514997 +H 12.44108940 9.98906300 11.83906840 -0.63600723 -0.35557104 0.59317908 +H 11.26154980 10.14537360 9.09929140 -0.05621683 -0.83484273 0.16690192 +O 6.79347420 7.90696940 9.73567200 0.32678901 0.10643714 0.83081645 +O 9.56414000 8.86062480 9.75128780 0.20193914 0.32202647 0.04909723 +O 13.07391820 10.36322100 11.22794100 0.64739700 0.37010417 -0.62415230 +O 11.30644560 11.09064820 8.93674840 0.06195682 0.91184884 -0.09611534 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=0.1 energy=-106.90659918 stress="0.0004287146692085847 2.574637494048746e-05 -3.622455804592902e-05 2.574637494048746e-05 0.00023700199158467212 -9.179662097838047e-06 -3.622455804592902e-05 -9.179662097838047e-06 0.00029384136173758854" free_energy=-106.90659918 pbc="T T T" +C 7.18231540 9.28317220 9.91450240 -0.07411988 -0.22756124 -0.11593617 +C 8.37369040 9.50881160 9.01219000 0.12297037 -0.12724529 -0.11105383 +C 12.57512140 11.09782860 11.39889960 -0.12734698 -0.18115664 -0.00426450 +C 11.20286080 10.89495940 10.77678640 0.13917110 0.06397973 0.11935824 +H 6.42773300 10.06507500 9.76263360 -0.18172306 0.18928786 -0.05657627 +H 7.48981920 9.30600620 10.96173480 0.09878505 -0.00955441 0.27003461 +H 8.84376360 10.47767880 9.21251620 0.07091527 0.18207069 0.05561797 +H 8.04628120 9.51503480 7.95482120 -0.06385000 -0.00339167 -0.10862108 +H 6.17438740 7.95198100 8.86418300 -0.26661478 0.01125608 -0.50929510 +H 8.89959060 7.66106220 9.28373780 -0.03081693 -0.08473974 0.00174933 +H 12.73979020 10.35250360 12.19744940 0.02871455 -0.04679042 0.03916820 +H 12.64378960 12.09540600 11.84324580 0.04153878 0.19421363 0.04277935 +H 10.42088400 10.98692900 11.54463500 -0.03531449 0.00167236 0.09176777 +H 11.12782120 9.88370060 10.34705760 -0.02175291 -0.20704548 -0.06255448 +H 13.68951560 10.13406320 10.10431860 0.05673114 -0.74429415 -0.24926499 +H 11.72129040 11.95334680 9.23116840 -0.06535157 -0.01751429 0.04606829 +O 6.62035620 7.96751580 9.71747940 0.29439642 0.03781341 0.53442038 +O 9.37767180 8.50847180 9.20946520 0.04002153 0.03954052 0.01051981 +O 13.61206980 11.04115580 10.40579720 -0.03599175 0.76956271 0.20111333 +O 10.92023920 11.88214340 9.78870580 0.00963815 0.15989634 -0.19503088 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=0.1 energy=-106.90338681 stress="0.00041291298438100394 4.645374238630259e-06 2.8388193542163565e-05 4.645374238630259e-06 0.0002535045417135075 8.659887942361866e-06 2.8388193542163565e-05 8.659887942361866e-06 0.00038348056763755275" free_energy=-106.90338681 pbc="T T T" +C 7.15782400 9.28691320 9.87583040 -0.03810140 -0.16712323 -0.48190404 +C 8.45126580 9.34513740 9.09162360 0.24542003 -0.11869899 -0.06409552 +C 12.51040080 11.70456120 11.24849420 -0.21649803 -0.34509812 0.11106777 +C 11.11829420 11.50182500 10.66423620 0.42335022 -0.26261337 -0.28482256 +H 6.43271380 10.00258400 9.46118620 -0.12069881 0.16548479 -0.02256483 +H 7.33808620 9.53096700 10.91997720 0.06647564 0.10072400 0.39920398 +H 8.88665020 10.35350600 9.11427740 0.04324520 0.08381706 0.02772444 +H 8.26540640 9.09694240 8.02403340 -0.06089377 -0.00841391 0.05117448 +H 6.27142240 7.75144720 9.00128580 -0.07970210 -0.00291451 -0.26383054 +H 8.98722760 7.62337260 9.81219820 -0.30427734 -0.53033134 0.11056093 +H 12.46754960 11.63716940 12.35167460 0.00857667 0.01501730 0.03515354 +H 12.88856140 12.68854340 10.97449720 0.12674114 0.32107764 -0.08461367 +H 10.43160880 12.24109420 11.07425080 -0.25711347 0.28100668 0.13083990 +H 10.74399040 10.49382260 10.92671260 -0.03983237 -0.06673050 0.05926225 +H 13.23805500 9.88226120 11.04213260 -0.04369788 -0.07465393 0.02824971 +H 11.82638100 11.11991880 8.89136800 0.31463760 -0.24565785 -0.10730791 +O 6.61955360 7.95458500 9.88188380 0.03588834 -0.12029654 0.36096642 +O 9.43797100 8.45788040 9.63825220 0.25229132 0.62311488 -0.13383527 +O 13.45618780 10.76880040 10.70626520 0.02619234 0.07481335 -0.07681501 +O 11.11295660 11.67231600 9.24160260 -0.38200332 0.27747660 0.20558594 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=0.1 energy=-106.86897575 stress="0.0004012301650482304 -0.00011925328176652421 -2.560571004931743e-05 -0.00011925328176652421 0.00021235584490685884 -3.770531863699006e-05 -2.560571004931743e-05 -3.770531863699006e-05 0.00033063384094039077" free_energy=-106.86897575 pbc="T T T" +C 7.03528260 9.23415160 9.87032980 0.06237603 0.35710886 -0.28075182 +C 8.19647880 9.55540520 8.93528640 0.09787623 -0.30312329 0.50410541 +C 11.28766620 11.10346100 10.37093260 0.11913306 0.01980293 -0.11468286 +C 12.55740360 10.27149520 10.37184060 -0.27421887 -0.13646166 -0.12245570 +H 6.19497820 9.92850140 9.68143140 -0.03400941 -0.01371932 0.00243697 +H 7.35106960 9.35854280 10.91027360 0.07926010 0.01478140 0.19972509 +H 8.53688720 10.58352880 9.10178880 0.06311171 0.17529859 0.00013116 +H 7.87314000 9.46943420 7.88936580 -0.08065749 -0.05198821 -0.32197737 +H 6.15901880 7.75961880 8.91013760 -0.04661424 -0.02160351 -0.07630612 +H 8.96076560 7.80459600 9.29932980 -0.23122786 -0.49594027 0.04969212 +H 10.42851640 10.48620440 10.65491080 -0.17794234 -0.18182913 0.05178749 +H 11.10818540 11.51076820 9.36601460 0.00015372 0.00061843 -0.06682470 +H 12.45155840 9.44212220 9.65630020 0.00924330 -0.01905518 -0.03315428 +H 12.70022260 9.82689720 11.37200980 0.04117165 -0.09070734 0.22916357 +H 11.37761460 11.95575880 12.14582880 0.00579603 -0.04605553 0.10546835 +H 13.60942880 11.88674500 10.44559080 -0.00221873 0.20379509 0.09775931 +O 6.63806980 7.87017660 9.74904540 -0.06479398 -0.29318911 0.06615176 +O 9.31577480 8.69737100 9.19966840 0.13672516 0.63480348 -0.15555309 +O 11.41947380 12.25179440 11.22113540 0.04899815 0.26715250 0.04842129 +O 13.69010120 11.03161000 9.98912640 0.24783776 -0.01968872 -0.18313657 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=0.1 energy=-106.88578933 stress="0.00036138287906791063 5.6385075669679876e-05 -3.360317414513106e-05 5.6385075669679876e-05 0.0003864847932251141 -2.800000912358838e-05 -3.360317414513106e-05 -2.800000912358838e-05 0.0002846169480193179" free_energy=-106.88578933 pbc="T T T" +C 7.38706900 9.33160560 9.97798200 -0.10099031 -0.08772600 -0.61709565 +C 8.60718800 9.60993700 9.11676080 -0.12798036 -0.01777292 0.03609245 +C 12.24377040 10.22804080 10.60331200 0.30929146 -0.02716783 -0.36165104 +C 12.59291840 11.55600520 9.93819640 0.02707734 -0.18512687 0.02492151 +H 6.65511120 10.14500640 9.86957500 -0.12475509 0.15699033 0.02154326 +H 7.67168640 9.25156720 11.02102680 0.14326810 -0.06275118 0.48695742 +H 9.08821340 10.54530420 9.42595800 0.08040587 0.16567276 0.04608765 +H 8.30326700 9.72830700 8.05866880 -0.08276365 0.03278263 -0.09409227 +H 6.37893480 8.13400900 8.76826560 -0.11101732 0.06620224 -0.25935452 +H 9.09432980 7.73536960 9.26056580 -0.03207330 0.00205301 -0.01589259 +H 13.16906380 9.67876280 10.86759780 -0.03575897 0.02500267 0.00643437 +H 11.65507920 9.60334740 9.91759440 -0.05263649 -0.02996344 -0.00225034 +H 13.15379700 11.38506420 9.00562260 -0.02909180 -0.02356916 -0.00936820 +H 13.24291860 12.14798160 10.61174180 0.06039487 0.08847790 0.07204489 +H 11.95147400 10.79059180 12.46352980 0.14576486 0.10335834 0.20201430 +H 10.83931340 12.22313500 10.38057660 -0.10945471 0.00527948 0.12747072 +O 6.79724340 8.05848820 9.63838620 0.16601596 -0.03285690 0.34605680 +O 9.57934100 8.58296120 9.23728700 0.22489329 -0.20705864 0.01143473 +O 11.40952620 10.43554480 11.74325380 -0.36099232 -0.03578375 0.12283733 +O 11.41850680 12.28836220 9.59978420 0.01040256 0.06395734 -0.14419082 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=0.1 energy=-106.99943183 stress="0.00033066737656892414 -3.054013481707647e-05 -6.502628277522798e-05 -3.054013481707647e-05 0.00029011494985359856 5.3771375066615885e-05 -6.502628277522798e-05 5.3771375066615885e-05 0.00030613800852685616" free_energy=-106.99943183 pbc="T T T" +C 7.26997720 9.19623520 9.98863980 0.16676251 0.38250743 0.15093529 +C 8.48976340 9.73196520 9.26088960 0.06345713 -0.07481716 0.04701718 +C 12.09177020 12.04970780 10.79490560 -0.37470982 -0.52494960 0.04470050 +C 12.63969820 10.89599660 9.95585480 -0.07727621 0.09168800 0.08837651 +H 6.38793700 9.81016560 9.75222540 -0.14976564 0.08905881 -0.04161830 +H 7.43766760 9.24431360 11.07333540 0.01238434 -0.01260137 0.06509627 +H 8.72969060 10.74978500 9.59143900 -0.00072374 0.11938472 0.06892251 +H 8.30113860 9.75193960 8.17290880 -0.03802303 0.01182136 -0.16028666 +H 6.69138280 7.74328680 8.80026600 -0.11626649 -0.02316137 -0.29041387 +H 9.35161500 8.00205260 9.53811140 -0.01990271 -0.08793474 0.00499393 +H 12.63398320 12.97001240 10.56526740 0.22180741 0.37242241 -0.09696569 +H 12.23552100 11.81222760 11.86004720 -0.03393852 0.03251433 -0.00747582 +H 13.73865580 10.92115000 10.02001040 0.10354149 -0.04338587 0.01917083 +H 12.37554140 11.06809780 8.89389060 -0.02626938 0.00314124 -0.11459138 +H 10.53163820 12.67164800 9.78222940 -0.10298503 0.39758629 -0.79943561 +H 11.29667200 9.47527260 10.14819060 -0.70414874 -0.09497652 -0.18844414 +O 7.05914920 7.82146440 9.69214140 0.04220087 -0.43527386 0.16864500 +O 9.64278120 8.93328420 9.53882920 0.04128184 0.05028148 0.00288392 +O 10.66831740 12.24131220 10.62496880 0.23890828 -0.40304496 0.81217407 +O 12.22350740 9.61450600 10.39273820 0.75366545 0.14973937 0.22631545 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=0.1 energy=-106.81534763 stress="0.00028583385505359134 -2.9298754825520423e-05 -8.950791575550121e-05 -2.9298754825520423e-05 0.0003530238006578707 5.748430529089393e-05 -8.950791575550121e-05 5.748430529089393e-05 0.000309616307940074" free_energy=-106.81534763 pbc="T T T" +C 7.16859940 9.36824340 9.92832840 -0.02816142 0.00882494 -0.13177934 +C 8.46830440 9.44457940 9.14129940 0.05967377 0.10321787 0.60867578 +C 11.62023840 11.74620460 11.15075700 0.03594727 -0.26632000 0.17443475 +C 11.78778420 10.30073960 10.69990500 0.06579271 0.18918033 -0.05349565 +H 6.52536400 10.23892480 9.70916680 -0.03424082 0.05030881 -0.01573610 +H 7.37336280 9.35071360 11.00665000 0.05548341 0.01743144 0.07190599 +H 9.02713300 10.35707220 9.41084760 -0.02854341 -0.01407876 -0.05258111 +H 8.25504800 9.49376080 8.06910080 -0.09535893 0.00831217 -0.47768094 +H 6.13903160 8.16356500 8.75847700 -0.14422803 0.01591310 -0.35165827 +H 8.74022180 7.55652140 9.45744400 -0.19739919 -0.27143125 0.00891423 +H 11.43668100 11.79353520 12.24091440 0.01457138 0.00189291 0.01101219 +H 10.76306920 12.19541800 10.64141860 -0.15677667 0.12923026 -0.12672230 +H 10.89330640 9.70666360 10.92687220 -0.10736002 -0.05992713 0.00144285 +H 12.63555860 9.84433860 11.24791740 0.09572183 -0.05534784 0.04008765 +H 13.50075080 12.28130640 11.31514520 0.59177228 -0.20838952 0.44095728 +H 12.62701080 10.92235960 9.07210980 0.29925126 0.33578410 -0.10210831 +O 6.48324600 8.13098600 9.66139520 0.10661182 -0.04593148 0.34054961 +O 9.31079180 8.34137320 9.44789880 0.29576497 0.12969787 -0.00804615 +O 12.75352980 12.54222520 10.77321380 -0.53688673 0.26796281 -0.45838468 +O 11.99306740 10.22476940 9.29124940 -0.29163549 -0.33633064 0.08021251 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=0.1 energy=-106.92007484 stress="0.0003760525538683482 -8.284696473334035e-05 -7.482170719738917e-05 -8.284696473334035e-05 0.00034285001595249845 -9.649017342595342e-06 -7.482170719738917e-05 -9.649017342595342e-06 0.0002885119180987615" free_energy=-106.92007484 pbc="T T T" +C 7.22454780 9.34621540 10.00750280 0.02753320 0.00834698 -0.43189168 +C 8.51399640 9.66651260 9.26683100 0.02589307 -0.14216333 0.39224698 +C 12.44505980 10.32750220 9.97936300 -0.14739775 0.17232214 -0.28129431 +C 11.69214000 11.59509000 9.58861220 -0.42476909 -0.56997906 0.16804401 +H 6.46246080 10.11407920 9.79536200 -0.07410948 0.09158520 0.00885774 +H 7.40359860 9.31851160 11.08233800 0.06910711 -0.00827771 0.30452988 +H 8.91802480 10.62470640 9.62240060 0.05523611 0.06333060 0.00541991 +H 8.31732320 9.74540640 8.18511600 -0.04661774 -0.00189230 -0.23714286 +H 6.41541700 8.05057960 8.75273160 -0.02404728 0.03219552 -0.07001179 +H 9.05863300 7.81794600 9.49637480 -0.25245418 -0.46277153 -0.01932742 +H 13.20806620 10.09719240 9.21903640 0.13646223 -0.03768960 -0.09558344 +H 11.74726080 9.48507180 10.03466380 -0.10932173 -0.07533049 0.02596290 +H 11.17242200 11.43843680 8.62739800 0.02896173 0.02096716 0.04332532 +H 12.38831080 12.42806600 9.46475540 0.32396121 0.41882680 -0.03639321 +H 13.74925140 11.09532000 11.24013300 0.01666717 0.00197493 0.00335352 +H 11.07956900 11.70491240 11.42307980 0.26959129 -0.14547038 0.56630143 +O 6.74738940 8.03207420 9.66693840 -0.01581676 -0.12459918 0.08586611 +O 9.51254500 8.67073000 9.52820900 0.21969985 0.53359224 -0.04163627 +O 13.01758260 10.45328740 11.28331220 0.12142317 0.02624103 0.27952076 +O 10.69110140 11.91361860 10.56520920 -0.20000215 0.19879098 -0.67014758 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=0.1 energy=-106.81386986 stress="0.0003214925703651861 -8.310446443383779e-05 -2.8601278663721217e-05 -8.310446443383779e-05 0.00028653676132833007 5.47190608462535e-06 -2.8601278663721217e-05 5.47190608462535e-06 0.0003926161521979438" free_energy=-106.81386986 pbc="T T T" +C 6.88748880 9.25504940 9.87086940 0.26866165 0.40871694 -0.01947026 +C 8.04272960 9.51903860 8.91116360 -0.16996953 -0.54789321 0.06021259 +C 11.77623100 12.00079580 10.85855460 0.20656534 -0.22914609 -0.29231147 +C 11.77210320 10.51062340 10.53662180 -0.11645415 0.12227461 0.15430084 +H 6.05957900 9.95266840 9.67026940 -0.15188454 0.09866929 -0.04018777 +H 7.22708020 9.41857200 10.90326020 0.01336844 -0.01388427 0.07081581 +H 8.40096840 10.54451340 9.01077520 0.12118377 0.31967892 0.04825555 +H 7.69089680 9.38191480 7.86881260 -0.00324233 0.02182942 -0.07311286 +H 5.98721440 7.75338560 8.98139340 -0.05503601 -0.02008795 -0.09554279 +H 8.77861360 7.77489540 9.33628640 -0.29073010 -0.63938121 0.10820183 +H 11.03068820 12.23853760 11.62813660 -0.18880417 0.03535982 0.18666783 +H 11.54755480 12.57796400 9.95228840 -0.05436656 0.04265545 -0.05036441 +H 10.78279680 10.18872320 10.18041960 -0.01930485 -0.04393181 -0.04308301 +H 11.98103220 9.94245120 11.46863140 0.02724865 -0.03700599 0.02550037 +H 13.29847860 12.03746720 12.10869540 0.01961830 -0.03479410 0.11249463 +H 13.52654100 10.66946980 9.73697600 0.24586700 0.15458468 0.05771344 +O 6.46449680 7.89815960 9.81577720 -0.04739096 -0.36902088 0.06810665 +O 9.14435580 8.65243680 9.18585940 0.29661427 0.75193881 -0.12866051 +O 13.09040660 12.43589180 11.24634700 0.07595409 0.11067138 -0.03555637 +O 12.71325380 10.18453100 9.52183280 -0.17789830 -0.13123379 -0.11398009 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=0.1 energy=-132.0660089 stress="0.00023930270547110958 -7.533670035687491e-05 2.412645366195572e-05 -7.533670035687491e-05 0.0002834616446801169 -2.3563731682184338e-05 2.412645366195572e-05 -2.3563731682184338e-05 0.00041751024906729186" free_energy=-132.0660089 pbc="T T T" +C 8.18371700 11.39174580 11.97276900 -0.09496990 -0.00875489 0.17082482 +C 9.48830920 12.14687720 11.80518420 0.19952022 0.13514101 0.20360610 +C 11.45007420 10.20327800 8.28295660 -0.09316522 0.07990051 0.30776966 +C 11.27203840 9.66199820 9.69659300 0.29706701 -0.00890214 -0.28203071 +C 9.90417460 8.64916380 7.47384240 -0.44786336 -0.14585786 -0.02522105 +C 9.70258680 8.10117800 8.87615280 0.13505570 0.19880376 0.05088818 +H 7.48248980 11.66954220 11.17287420 -0.15445705 0.08344625 -0.17944682 +H 7.71733880 11.64104220 12.93731460 -0.01242671 0.03935760 0.04496273 +H 9.35110820 13.21965420 12.02057200 -0.01769365 -0.01006495 0.01456806 +H 9.83400500 12.06615820 10.76142400 0.06867118 -0.03345013 -0.22536571 +H 8.84504560 9.69728320 11.18597240 0.12358045 -0.07629249 -0.24363638 +H 10.22894280 10.72157780 12.86412380 -0.14070223 -0.52279979 0.10361522 +H 12.47232200 10.55909260 8.12660980 0.19939602 0.01209691 -0.04984742 +H 10.75740160 11.05353960 8.13015560 -0.07288285 0.03950402 -0.04727932 +H 9.13669700 9.42656360 7.26999100 0.03422891 -0.00300106 -0.00113617 +H 9.79547760 7.84734740 6.72754200 0.00260087 0.00428025 -0.00510623 +H 12.01605440 8.86595500 9.88677500 0.03150668 -0.05026486 0.01469013 +H 11.39404820 10.44312040 10.45309980 0.01958934 0.15188399 0.12209657 +H 8.67621520 7.76140800 9.03773560 -0.20491549 -0.02286572 0.01309136 +H 10.38959540 7.26082520 9.05906360 0.13191199 -0.14915183 0.02131361 +O 8.40815660 9.98700000 12.01554720 -0.08969291 -0.18367889 0.24985437 +O 10.49030580 11.63944400 12.69385320 0.08961177 0.57435248 -0.14384656 +O 9.95703920 9.13095900 9.85163420 -0.36700596 -0.15734458 0.03189342 +O 11.20359040 9.18681620 7.31434180 0.36303517 0.05366240 -0.14625788 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=0.1 energy=-132.10318971 stress="0.0004171551820961386 5.476256416486089e-06 1.371330708160587e-05 5.476256416486089e-06 0.0002887606547204462 -1.1039638058860385e-05 1.371330708160587e-05 -1.1039638058860385e-05 0.00043989987798478806" free_energy=-132.10318971 pbc="T T T" +C 8.09560600 11.18168880 11.74389120 -0.05481707 -0.07986777 0.06033078 +C 9.25031000 12.16942900 11.84016640 -0.18743047 0.04691688 -0.22428661 +C 10.86043900 7.92233260 9.29971580 0.05227909 0.03966878 0.02046332 +C 9.62161200 8.29108900 8.50156860 0.11599366 0.01595242 -0.02199132 +C 11.72202580 10.08549180 8.99386300 0.01071452 -0.13787735 -0.06520818 +C 10.49405600 10.46906560 8.19987360 -0.23321032 0.02990244 -0.08596668 +H 7.29643840 11.57339500 11.08891340 -0.00857098 0.05187337 -0.03110508 +H 7.66468400 11.00898960 12.74278200 0.00652511 0.00956543 0.01363093 +H 8.91664520 13.09449720 12.33184420 0.01919954 0.07971059 0.07174891 +H 9.58138980 12.44114380 10.81415440 0.04886956 -0.00124023 0.00119145 +H 8.78445860 9.96149760 10.33520100 0.01622695 0.00826378 -0.08462923 +H 10.31624300 10.67862980 12.39199860 0.00415714 -0.62573688 -0.11850994 +H 11.12193340 6.86382080 9.15775900 -0.00745090 -0.00853796 -0.02324046 +H 10.67808980 8.10322420 10.37728680 -0.00644626 0.00310957 0.01900243 +H 11.58298460 10.34616280 10.05598920 -0.01983429 0.04489150 0.18611259 +H 12.60435040 10.60928900 8.61383200 0.15774124 0.10320329 -0.04634275 +H 9.76612680 8.03736700 7.43657620 0.00406539 0.00092900 -0.06757980 +H 8.73550060 7.77080920 8.87892240 -0.13810191 -0.06123687 0.06486334 +H 10.22291960 11.52020560 8.35141700 0.00800853 0.14421827 0.05303002 +H 10.65570700 10.30047720 7.12111660 0.06557460 -0.03775355 -0.07252291 +O 8.56380780 9.90645780 11.29600240 0.00146518 -0.06029848 0.06812803 +O 10.32382960 11.62439380 12.59133040 0.15222124 0.56802620 0.23239425 +O 9.34697180 9.70180980 8.61660500 -0.01253383 -0.03670640 0.03622339 +O 11.99092120 8.68715800 8.85999820 0.00535431 -0.09697603 0.01426352 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=0.1 energy=-132.05937064 stress="0.0004247548810568688 0.00011480948330662347 -3.793456302567463e-05 0.00011480948330662347 0.00020172594319758534 -3.6359362160029846e-05 -3.793456302567463e-05 -3.6359362160029846e-05 0.00035572053829834537" free_energy=-132.05937064 pbc="T T T" +C 8.48823800 11.10670360 12.25389120 0.09259518 0.35859669 -0.06187515 +C 9.63349560 11.94294680 11.69040640 0.08210985 -0.24088623 0.11842665 +C 11.66154740 8.77683880 8.83822020 -0.10661442 -0.12505944 0.23907572 +C 10.37014920 8.12232840 9.31886100 0.33044390 -0.18855250 -0.13789830 +C 10.44394380 10.49345640 7.82574600 -0.19183338 -0.24743699 -0.19140509 +C 9.13902520 9.86195680 8.29295960 0.22315501 0.01182361 -0.03058190 +H 7.55177920 11.36444800 11.73371400 -0.18649065 0.02340690 -0.10601962 +H 8.35498180 11.33296120 13.31672020 -0.02128694 0.02370392 0.21794997 +H 9.47377060 13.00945900 11.88518920 -0.02392735 0.17447675 0.07763965 +H 9.68038540 11.80643080 10.59482580 0.01253442 -0.01124274 -0.14536238 +H 8.86611600 9.48561240 11.22160020 0.01786582 -0.02903271 -0.08590370 +H 10.80151860 10.61990100 12.45347540 -0.06235326 -0.74865884 0.12264884 +H 12.42853640 8.01794800 8.63390600 0.03066942 -0.04147353 -0.04516180 +H 12.03968080 9.46143260 9.62221980 0.02723876 0.06127278 0.02959971 +H 10.79347960 11.22522220 8.56438860 0.10955275 0.23829962 0.24522692 +H 10.30679920 10.99813540 6.85953100 -0.02385344 0.02639434 -0.03778296 +H 10.04127320 7.36242880 8.58486980 -0.03030802 -0.02170436 -0.03116906 +H 10.50927920 7.63661200 10.29450420 0.01120300 -0.01027133 0.04836233 +H 8.39787440 10.62896300 8.53212820 -0.16716208 0.14191826 0.08218864 +H 8.73366680 9.20512620 7.50720140 -0.04585503 -0.11297458 -0.11772422 +O 8.78110680 9.72205760 12.17392820 0.05892491 -0.32852490 0.02718808 +O 10.87685560 11.56604940 12.28707700 0.03756377 0.81394815 -0.16408386 +O 9.34318300 9.09631480 9.49110940 -0.24574678 0.21676212 0.08871469 +O 11.44258840 9.49229660 7.62544380 0.07157458 0.01521500 -0.14205315 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=0.1 energy=-131.81139201 stress="0.00038199289145438015 3.71870424437041e-05 -5.579507829502839e-05 3.71870424437041e-05 0.00031378394458719095 -5.1846156610700685e-06 -5.579507829502839e-05 -5.1846156610700685e-06 0.00036654197319816497" free_energy=-131.81139201 pbc="T T T" +C 8.27411820 11.60303260 12.34443560 -0.30713748 -0.03326474 0.13395540 +C 9.58405980 12.00539980 11.71556980 0.24449009 0.19068287 -0.16046581 +C 10.18633880 10.14600800 7.63809460 0.18702189 0.04520641 0.03656724 +C 9.20395600 9.28627280 8.40327400 -0.06776790 0.01775382 0.17826936 +C 11.97485660 9.00405180 8.63894540 -0.25535909 -0.01830624 0.25116427 +C 10.98823040 8.14911760 9.42564440 0.07663602 -0.14444795 -0.56351646 +H 7.42554780 12.12602260 11.86709660 -0.00428931 0.02753922 -0.03712448 +H 8.27033680 11.85382700 13.41433380 0.02329625 0.02145772 0.05484383 +H 9.76759040 13.08454140 11.85490880 -0.04311832 -0.03096008 0.00445369 +H 9.55876140 11.81585080 10.62333940 -0.02747725 -0.01784238 -0.08277799 +H 7.92323360 9.91738320 11.38000500 -0.03996193 -0.05905755 -0.16768499 +H 10.36857200 10.40228360 12.45525240 -0.02961106 -0.10504160 0.01566624 +H 9.79321880 11.15778960 7.48597000 -0.04811377 0.14026113 0.00039809 +H 10.38711840 9.69340040 6.65149040 0.02730266 -0.07771889 -0.14316950 +H 12.24457360 8.50272060 7.69627440 0.04082215 -0.12986062 -0.18502168 +H 12.88046640 9.18434480 9.22354500 0.21002282 0.02565675 0.11370011 +H 8.92753140 9.80015200 9.34893260 -0.00541561 0.05427768 0.01636664 +H 8.29246360 9.10531440 7.82371520 -0.14477538 -0.00073241 -0.11416774 +H 11.37943640 7.13329680 9.56983860 -0.00424075 -0.06348180 0.02727461 +H 10.79594320 8.60485860 10.40153100 -0.08171874 0.20343312 0.38631762 +O 8.09802460 10.17579720 12.30012840 0.04386456 -0.03725371 0.13136252 +O 10.67634900 11.31632220 12.30870040 0.16703380 0.01942270 0.07797276 +O 9.75382320 8.00849620 8.70006340 0.15321362 -0.19440914 0.11481128 +O 11.41297640 10.28724260 8.36505720 -0.11471725 0.16668569 -0.08919498 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=0.1 energy=-132.07539443 stress="0.00041328907899640225 4.805531362800423e-05 -8.665474093029531e-06 4.805531362800423e-05 0.00032551059803855557 -2.7500451216170938e-05 -8.665474093029531e-06 -2.7500451216170938e-05 0.0004011364113396505" free_energy=-132.07539443 pbc="T T T" +C 8.09107560 10.98789200 12.01810240 -0.01802844 0.24239957 -0.11800881 +C 9.24219840 11.96895640 11.81190040 0.14340980 -0.48566905 0.12070868 +C 11.26683980 9.22744380 9.82406080 -0.07549266 -0.14067614 -0.06024183 +C 11.81815680 10.11842820 8.72752940 -0.26284649 -0.14772829 -0.01892848 +C 9.50780240 8.54247840 8.38120620 0.64388333 -0.08760637 0.02451404 +C 10.07919500 9.43803600 7.29720700 0.11720222 0.05158503 -0.05228415 +H 7.34299900 11.11274860 11.21300420 -0.03651108 0.00266994 -0.03801614 +H 7.59827640 11.19496960 12.97641600 -0.06861835 0.01612079 0.12110811 +H 8.89500660 13.00067480 11.90020780 -0.08079180 0.28311587 0.05730854 +H 9.65781040 11.83119920 10.79567800 0.04359827 0.02007079 -0.09402105 +H 8.90164180 9.37959220 11.21292580 0.00678934 -0.00067677 -0.02493400 +H 10.23617400 10.81042640 12.99164460 -0.04818192 -0.71168523 0.12347087 +H 11.42627620 9.66863440 10.81373160 0.00713014 0.07741632 0.13638850 +H 11.74839100 8.23175780 9.79034200 0.01139954 -0.00677684 -0.01904147 +H 9.93177200 7.52217640 8.28459380 -0.06338639 0.02027374 -0.00870960 +H 8.42463900 8.49208700 8.32959600 -0.44947045 -0.01585673 -0.00806438 +H 11.39492040 11.13128840 8.82701780 -0.05224100 0.20495639 0.03633168 +H 12.90698940 10.17889300 8.78453500 0.24284223 0.01152248 0.00550216 +H 9.90815660 9.00851400 6.30138320 0.00057940 -0.04702909 -0.05702620 +H 9.59719940 10.43120920 7.33960500 -0.07157916 0.11623718 0.02293327 +O 8.56435500 9.64835580 12.09992660 0.07689912 -0.19498179 0.02680616 +O 10.26209720 11.75446640 12.79637180 -0.01701322 0.81244590 -0.19711808 +O 11.49813620 9.58827940 7.43860000 -0.06974953 -0.10519759 -0.09593298 +O 9.84064460 9.06426980 9.67671880 0.02017710 0.08506990 0.11725517 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=0.1 energy=-131.97514881 stress="0.00038040120676313395 1.5367088547145528e-05 -4.105255884158262e-05 1.5367088547145528e-05 0.00039064377914058254 2.5299045981435408e-05 -4.105255884158262e-05 2.5299045981435408e-05 0.0003247657488224909" free_energy=-131.97514881 pbc="T T T" +C 8.43297220 11.74365120 12.47743480 -0.11484346 -0.05569974 -0.06658263 +C 9.63946880 12.26966000 11.71668500 -0.01445661 -0.15760236 0.06210221 +C 9.37119020 9.01346600 9.35408420 0.07197912 0.31200126 0.25558402 +C 9.53783480 8.09029660 8.17672360 0.25127299 -0.19096752 -0.16520446 +C 11.57529520 9.80429220 9.04077960 0.14455842 -0.02181850 -0.17363329 +C 11.73031140 8.86715140 7.85228900 -0.23458500 0.49580550 -0.14342888 +H 7.66870940 12.53805880 12.56310080 -0.04344423 0.05595908 -0.00039872 +H 8.73882100 11.45371880 13.49019140 0.03205430 -0.04997105 0.08408445 +H 9.93024560 13.24067080 12.13853220 0.04443589 0.15183958 0.07932048 +H 9.35086300 12.44693140 10.66344300 -0.04680503 0.05204830 -0.18247713 +H 7.42535800 10.81283480 11.07593260 -0.35000726 0.22425024 -0.64565841 +H 10.59021120 10.59142580 11.32500340 -0.04587257 -0.13582243 -0.08479432 +H 8.72456960 8.58721580 10.13222920 -0.00725193 -0.03199919 0.02286126 +H 8.93650300 9.97910640 9.02048780 0.01183440 -0.04195378 -0.01876350 +H 11.22923760 10.79931880 8.70462180 -0.01144478 0.04682341 -0.05523903 +H 12.52536660 9.92530860 9.57755220 0.05294685 0.02106745 0.03070228 +H 9.89226020 7.09675720 8.51952300 -0.00118788 0.00611550 0.01710794 +H 8.59123300 7.96011060 7.64587120 -0.21213734 -0.03092451 -0.10026077 +H 12.37399220 9.32213820 7.08550040 0.03130414 -0.01364676 -0.00736337 +H 12.17002740 7.91982820 8.17592360 0.17643899 -0.39984079 0.14167028 +O 7.86609440 10.55704360 11.88786240 0.41371402 -0.15380337 0.68287748 +O 10.77533100 11.42790120 11.80539560 0.12605530 0.09180887 0.09835428 +O 10.46337220 8.63022520 7.22398120 0.00090299 -0.03312020 0.03546684 +O 10.64408200 9.26931240 9.98593860 -0.27546131 -0.14054900 0.13367300 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=0.1 energy=-132.04613797 stress="0.00040498976927775176 9.853452980806347e-05 -6.109603568620491e-05 9.853452980806347e-05 0.0002809275857334992 -3.741603717202363e-06 -6.109603568620491e-05 -3.741603717202363e-06 0.00036425938465422907" free_energy=-132.04613797 pbc="T T T" +C 8.24050560 11.59505760 12.08275620 0.01036492 0.26781309 -0.00870376 +C 9.59670020 12.27040680 11.88299620 -0.15002468 -0.63705452 -0.25317343 +C 10.66642140 8.67973960 9.90812840 -0.15112727 0.02197336 0.10413224 +C 11.84075560 8.70889900 8.95741880 0.03546238 -0.02893433 -0.00784621 +C 9.23387100 9.38582440 8.14875980 0.57451641 -0.41845004 0.13504685 +C 10.44201820 9.39930820 7.21545460 -0.36583301 0.27213315 0.06052078 +H 7.49115320 12.05479040 11.41032020 -0.02939155 -0.01448312 -0.04067570 +H 7.90058380 11.74429260 13.11791440 -0.02158247 -0.02724470 0.06085427 +H 9.55417540 13.31978160 12.16160800 -0.04320722 0.46756109 0.14001283 +H 9.87744920 12.20352880 10.81256280 0.00343990 0.04406641 -0.04462308 +H 8.62562520 10.01606360 10.97498780 0.11895520 -0.07636737 -0.34810287 +H 10.31845640 10.70204400 12.75317720 -0.03247390 0.03957818 -0.02876676 +H 10.95878260 8.96994400 10.92669000 0.06183634 0.00722392 0.02324658 +H 10.21578060 7.67365700 9.93962660 -0.01240814 -0.14813212 -0.01512881 +H 8.73745820 8.40139640 8.09672280 -0.08590469 -0.08553222 -0.01052477 +H 8.52276340 10.16567020 7.89574040 -0.28273919 0.34755533 -0.07014416 +H 12.33737800 9.69388180 9.01209760 0.05907801 0.11455900 -0.02267003 +H 12.56937740 7.93015620 9.22204720 0.02347179 -0.03850709 -0.04379500 +H 10.14080400 9.13680500 6.19639200 -0.04978918 -0.05070229 -0.17682048 +H 10.88210700 10.41369540 7.20375340 0.05438348 0.11318429 0.00080144 +O 8.33288060 10.18349460 11.89427180 -0.07423469 0.00089967 0.33247961 +O 10.58953280 11.64070340 12.68483560 0.23390763 -0.05847551 0.20075981 +O 11.41286460 8.44963840 7.61607340 0.26500802 -0.28973876 0.10404348 +O 9.66249640 9.62744180 9.50379900 -0.14170811 0.17707459 -0.09092283 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=0.1 energy=-131.81563662 stress="0.00036521278765622595 4.960091101586495e-05 9.396529573925986e-07 4.960091101586495e-05 0.0003528664646958254 3.165331421118687e-05 9.396529573925986e-07 3.165331421118687e-05 0.00032948937286103234" free_energy=-131.81563662 pbc="T T T" +C 8.10530240 11.76304700 12.25221220 0.16117389 0.04725689 -0.14398089 +C 9.47583200 12.25716160 11.80691120 -0.31851790 0.15359737 -0.08523768 +C 9.40013500 8.47163640 8.76748320 -0.10312164 0.06845198 -0.08389810 +C 10.39356320 8.65674960 9.90143460 0.10289458 0.50686730 -0.59054108 +C 10.97347560 9.30833800 7.23877920 0.04532877 -0.06161851 -0.01815866 +C 11.96678520 9.49236620 8.36861360 -0.10961360 0.02214248 0.23529067 +H 7.30852040 12.39415240 11.82435460 -0.06403933 0.05003404 -0.05671776 +H 8.03391300 11.80926300 13.34237880 -0.02931309 -0.01679775 0.22086118 +H 9.60452240 13.31465340 12.08538560 0.00486191 0.02805577 0.03063987 +H 9.53562200 12.20022360 10.70047900 0.03052880 -0.01625779 -0.08375501 +H 7.80267780 10.32487480 10.95670000 -0.08161500 -0.04692902 -0.65739967 +H 10.27954940 10.59085460 12.38117960 -0.00922698 -0.08197376 0.00179390 +H 8.36484160 8.62803060 9.10984880 -0.00041353 0.03045898 -0.00440230 +H 9.47753960 7.44570320 8.36504300 0.03075367 -0.11406400 -0.04355684 +H 11.11766740 8.31524600 6.77285600 0.03943521 -0.07287540 -0.04892989 +H 11.09649480 10.08285920 6.47293440 0.03268170 0.09250952 -0.10163248 +H 10.25807500 9.66249460 10.33948240 -0.03715224 0.08424027 0.09638799 +H 10.26325920 7.90924240 10.67074120 -0.06538961 -0.44835641 0.44217126 +H 12.99294320 9.33072120 8.02614060 0.18493675 -0.04726185 -0.06730050 +H 11.88698120 10.51782800 8.78282020 -0.01875992 0.01526612 -0.01128374 +O 7.92052180 10.37946120 11.90945440 0.07613126 -0.01834376 0.63161284 +O 10.52848980 11.53314300 12.41577180 0.23572717 -0.08506422 0.13916090 +O 11.73082980 8.53725660 9.41385960 0.14077681 -0.05886361 -0.04635697 +O 9.63330040 9.42133140 7.71469160 -0.24806769 -0.03047465 0.24523296 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=0.1 energy=-132.05714071 stress="0.000399829164702289 2.7024467488721952e-05 -2.5942626711932607e-05 2.7024467488721952e-05 0.0003482738561753454 1.2228970105815691e-05 -2.5942626711932607e-05 1.2228970105815691e-05 0.00040533519935881466" free_energy=-132.05714071 pbc="T T T" +C 8.22837780 11.59511800 12.15009700 0.13929285 0.07446159 0.05455349 +C 9.57903600 12.27998080 11.96007280 -0.28834040 0.15899856 -0.01302238 +C 10.81885120 10.33861640 9.00575260 -0.00311023 -0.10442149 0.17252797 +C 11.51402580 9.71467740 7.81360400 -0.13699110 -0.20873485 0.06374111 +C 9.60231380 8.33968980 9.33722180 -0.18020842 0.15428627 -0.15554017 +C 10.29560280 7.73233100 8.13973100 0.07626906 -0.06301100 -0.22597850 +H 7.43338240 12.18602440 11.66494220 -0.08798177 0.06509817 -0.08691766 +H 7.99203740 11.52130100 13.22126700 -0.01679156 -0.02095741 0.06424931 +H 9.59095700 13.25431860 12.47573060 -0.00131833 0.00203534 0.01664058 +H 9.73507180 12.47781280 10.88179500 0.03308346 0.01614496 -0.12112331 +H 8.56236180 10.26155440 10.72469860 0.05572509 -0.00112062 -0.15793693 +H 10.33721960 10.56476920 12.38487140 -0.01738707 -0.07479777 0.00197845 +H 10.67211440 11.41144400 8.86195120 -0.02437082 0.24531181 -0.04933556 +H 11.41064380 10.18490160 9.92810940 0.02702792 -0.01028499 -0.00370303 +H 10.15609160 8.10826320 10.25779960 0.11392156 -0.04090156 0.20834782 +H 8.57258900 7.96892060 9.43239480 -0.03694347 -0.00381165 0.02219166 +H 10.95897640 9.95695400 6.89025960 -0.05962334 0.04427648 -0.12943002 +H 12.53937580 10.08714620 7.72291560 0.15530582 0.03407258 -0.00997740 +H 10.43920560 6.65165140 8.27271620 -0.01422978 -0.06549049 0.03671803 +H 9.69440160 7.89702240 7.22169480 -0.04469317 0.01435248 0.04439795 +O 8.27044560 10.25382000 11.66506680 -0.02445899 -0.11664549 0.11819918 +O 10.63534480 11.49132440 12.48067740 0.23793148 -0.10456046 0.12953673 +O 11.59939440 8.29076920 7.96166600 0.13088858 0.09428113 0.01440090 +O 9.50521600 9.77321300 9.18231800 -0.03299740 -0.08858158 0.00548179 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=0.1 energy=-132.00666683 stress="0.0003998700590700818 7.978077968468632e-06 4.393515614080792e-05 7.978077968468632e-06 0.00035559927201753866 -3.996357777835327e-05 4.393515614080792e-05 -3.996357777835327e-05 0.0003496697696913491" free_energy=-132.00666683 pbc="T T T" +C 8.38727320 11.40509260 12.26971440 -0.00037669 0.14013096 -0.45683688 +C 9.63767380 11.95609480 11.58851380 0.05031158 -0.06031803 0.62767116 +C 11.85772600 9.48358000 9.11402480 -0.25673421 0.43392197 0.26288895 +C 11.15388480 10.21286040 7.99061780 -0.05448094 -0.09099466 -0.26790210 +C 9.91083040 8.16397780 9.45095300 0.25951778 0.18808450 -0.29047075 +C 9.24398700 8.89812260 8.29105920 -0.27056428 -0.11464823 0.41254893 +H 7.56508520 12.13952220 12.17236280 -0.04503211 0.04630619 0.04342316 +H 8.58237820 11.23692280 13.32892640 0.08253750 -0.03955783 0.29134751 +H 9.84373360 12.96148320 11.99077160 -0.00585634 0.05511822 -0.01734132 +H 9.44942220 12.06426320 10.51204580 -0.08886642 0.03589155 -0.41189772 +H 7.70343120 10.25880740 10.82262880 -0.00104986 0.03864813 0.01176753 +H 10.67633120 10.31421940 11.38449900 -0.01666600 -0.23124724 -0.12475135 +H 12.51909700 10.16708180 9.66803340 0.01847071 -0.03574729 -0.02369861 +H 12.43559020 8.64742540 8.72162340 0.28046700 -0.41865325 -0.18617070 +H 10.39976200 7.24653000 9.07398200 0.01455674 -0.05394913 0.00438465 +H 9.19239420 7.90318300 10.23095000 -0.14738470 -0.02545658 0.16615308 +H 10.64298740 11.11074120 8.37548920 -0.06740514 0.14301162 0.12640324 +H 11.86388820 10.52499120 7.21267880 0.03909865 -0.02169110 -0.04330968 +H 8.55553500 8.22831880 7.75983180 -0.05297063 -0.05560417 -0.07022804 +H 8.65812440 9.75647040 8.68855540 0.00645970 0.00977509 -0.00370670 +O 7.99346760 10.13079340 11.74388240 -0.04993565 -0.17242648 -0.02726445 +O 10.79510760 11.17465540 11.83776680 0.04630191 0.20291315 0.05882449 +O 10.19055300 9.36011360 7.34751520 0.34463608 0.13323740 -0.18528396 +O 10.90152200 9.00222860 10.07226120 -0.08503467 -0.10674478 0.10344956 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=0.1 energy=-133.5421392 stress="0.00038752432905304825 9.750011201761259e-06 -1.947682271410161e-05 9.750011201761259e-06 0.00029216859360128795 -0.0001020592910152144 -1.947682271410161e-05 -0.0001020592910152144 0.00023596158194546038" free_energy=-133.5421392 pbc="T T T" +C 8.00900780 10.84195040 12.27133420 0.13940718 0.18000745 0.04629462 +C 9.19944900 11.72497420 11.91662620 -0.21655363 -0.00070189 -0.05904312 +C 11.12164740 9.41712080 8.12517180 -0.03176883 0.14665639 0.50252407 +C 11.36622980 8.31659800 9.16713340 -0.18427618 0.18971924 -0.03177287 +C 9.82213480 10.17807340 8.38159280 0.09616395 -0.12481869 -0.36867385 +C 12.65694680 7.54602780 8.93202600 0.04881185 0.10611685 0.32693497 +H 7.06129580 11.36965180 12.07994160 -0.10312419 0.08234293 -0.02894092 +H 8.04629720 10.57230860 13.33390820 0.00337294 -0.03769278 0.11537100 +H 9.21289520 12.61626900 12.55846740 0.03142478 0.08019711 0.08988514 +H 9.09615460 12.07963700 10.86992480 0.01185961 0.00078508 -0.03897666 +H 7.91418760 9.77002840 10.62369100 -0.04624869 0.05161744 -0.25084598 +H 10.24928320 10.10674340 11.85622800 -0.03307136 -0.21666966 -0.06209783 +H 11.95273520 10.13820740 8.14685700 0.07459832 0.04581307 -0.03328001 +H 11.10359580 8.97757780 7.12353940 -0.02951701 -0.14106848 -0.32544152 +H 10.51055260 7.62302280 9.16433860 -0.06198896 -0.07823717 -0.00220151 +H 11.37649580 8.77203540 10.17490820 0.05009614 -0.01048338 -0.05728406 +H 8.97267920 9.46674900 8.36497520 -0.08593453 -0.04015047 0.02628640 +H 9.85701700 10.64096520 9.37153560 0.02675356 0.10400330 0.17672512 +H 12.65931580 7.06474800 7.95348180 0.00905523 -0.15128503 -0.29821346 +H 13.52603300 8.21630020 8.98173580 0.07943732 0.03675983 -0.02902132 +H 12.79787000 6.76807700 9.69450940 0.02085310 -0.06505288 0.01293887 +H 9.60287580 10.90922220 6.56926500 0.00938926 -0.24006240 -0.52206300 +O 8.07194920 9.59912540 11.56531220 0.04274955 -0.28639610 0.12116466 +O 10.42765100 11.03268520 12.09942820 0.15568874 0.15342162 0.07998468 +O 9.58856640 11.25755340 7.46609160 -0.00717816 0.21517863 0.60974658 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=0.1 energy=-133.54806002 stress="0.000311861066697198 2.4742434439098267e-05 1.48199578571706e-05 2.4742434439098267e-05 0.00018518767291202259 -6.0651159640239334e-05 1.48199578571706e-05 -6.0651159640239334e-05 0.000266118307098443" free_energy=-133.54806002 pbc="T T T" +C 7.83925500 11.11834120 12.40191200 0.28343417 0.04727294 -0.09326832 +C 9.05751040 11.92304940 11.97133740 -0.17457424 -0.07314022 -0.01952797 +C 11.27560480 9.09370040 8.29465220 -0.05102355 0.14769458 -0.08558337 +C 10.41331880 9.00552060 9.54913600 0.11643198 -0.16729978 0.07486741 +C 10.62833000 9.92949800 7.19580180 -0.06378416 -0.06643638 0.08546162 +C 11.07542900 8.21869840 10.68361300 -0.27027267 -0.01927068 -0.15248074 +H 6.92022460 11.58054060 12.02432960 -0.26573472 0.16292448 -0.11304572 +H 7.78425340 11.07447760 13.49144640 -0.01158779 0.01283505 0.27853772 +H 8.99398700 12.94222740 12.36613200 -0.01706255 0.21532059 0.08025576 +H 9.07134720 11.99835700 10.86593360 0.00193315 0.00421534 -0.13613682 +H 7.90893080 9.72739520 11.01249100 -0.02059731 -0.00512038 -0.31267856 +H 10.18730640 10.40002340 12.34674760 -0.01521205 -0.37032857 -0.03594578 +H 12.25396440 9.52945880 8.53754420 0.13510518 0.07465163 0.04977247 +H 11.47395120 8.08375560 7.90833800 0.01923575 -0.20463088 -0.05209267 +H 9.44919660 8.53875140 9.28942280 -0.09504833 -0.03980521 0.00236790 +H 10.18713800 10.02322760 9.89586920 -0.03107337 0.15885102 0.05184992 +H 9.63340560 9.51663660 6.94347440 -0.09179011 -0.04567473 -0.00233525 +H 10.46934100 10.95710360 7.54864560 -0.02147150 0.11557549 0.05811620 +H 11.32073300 7.19712660 10.36322520 0.03550800 -0.07786562 -0.03024052 +H 12.00216600 8.69877100 11.00844100 0.19937373 0.10902843 0.06891716 +H 10.40464580 8.13436940 11.54917080 -0.03316763 0.00758445 0.08975485 +H 11.59238600 9.17789820 5.65996460 0.02821643 -0.19350513 -0.06889009 +O 7.95104320 9.75628160 11.97970920 0.03372846 -0.26461240 0.24467212 +O 10.26635440 11.36052620 12.45441580 0.18314083 0.26848089 0.11745752 +O 11.42821920 10.06146800 6.02361600 0.12629229 0.20325509 -0.09980486 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=0.1 energy=-133.54094834 stress="0.0003900863499605499 7.500828462968919e-05 2.883632765589286e-05 7.500828462968919e-05 0.00016179284894980288 1.095492205549477e-05 2.883632765589286e-05 1.095492205549477e-05 0.00030514351767028355" free_energy=-133.54094834 pbc="T T T" +C 7.93894300 10.83795340 12.17935160 0.07015209 0.16014393 -0.08098954 +C 9.15153160 11.72229100 11.92325460 -0.01749011 -0.12405632 0.53227254 +C 11.12998680 9.31675020 8.14168520 0.34414557 0.12800826 0.12336172 +C 11.61678600 9.96422160 9.44572360 0.10076280 0.32415851 -0.49023306 +C 9.63526300 9.08471100 8.13100340 -0.14680015 -0.15003163 -0.18336483 +C 13.12222740 10.24295860 9.46600140 -0.24356277 -0.28956346 0.37237595 +H 7.02956780 11.30641820 11.76709220 -0.09695093 0.05228977 -0.02165685 +H 7.79818780 10.69054060 13.25777100 0.00141210 0.02166649 0.09224153 +H 9.00951860 12.70530400 12.39951320 0.00753397 0.01513311 -0.01018669 +H 9.26993400 11.88346560 10.84370820 0.03923343 0.05279762 -0.38347084 +H 8.07915580 9.57052740 10.67002060 0.00918266 0.01859749 0.04635952 +H 10.31749700 10.21410940 12.26150320 -0.01025582 -0.42614767 -0.10351240 +H 11.40432660 9.94672680 7.28068480 -0.01151483 0.04918925 -0.03552778 +H 11.65393080 8.35769180 7.99935640 0.03068992 -0.12873578 -0.01944771 +H 11.34655060 9.32449060 10.28537840 -0.08572215 -0.26402459 0.35196587 +H 11.07590540 10.91412100 9.59663780 -0.01224720 -0.00072331 0.02670181 +H 9.34863900 8.45283020 8.98893000 -0.05090268 -0.12681245 0.16448910 +H 9.10781740 10.03990760 8.23637540 -0.11057489 0.19392315 0.00559872 +H 13.69487600 9.31081940 9.36834880 0.06395089 -0.07943372 -0.03117873 +H 13.41708360 10.90229100 8.65315080 0.09125657 0.25722584 -0.32265144 +H 13.41745540 10.71553880 10.41326720 0.01359250 0.02629863 0.01301414 +H 9.54426640 7.66053960 6.78731320 0.35055190 -0.72070861 -0.09523879 +O 8.14018080 9.52655420 11.64302580 0.04310519 -0.25124511 -0.12473753 +O 10.33696120 11.15556780 12.48641400 -0.04085270 0.49604893 0.04460264 +O 9.14082780 8.52084820 6.90818280 -0.33869536 0.76600167 0.12921266 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=0.1 energy=-133.57140736 stress="0.00043682265170649033 -1.7140157735099066e-05 -1.8204409939171673e-05 -1.7140157735099066e-05 0.00015191418776193893 -7.142212569726695e-05 -1.8204409939171673e-05 -7.142212569726695e-05 0.0002670536971051026" free_energy=-133.57140736 pbc="T T T" +C 8.16552280 10.96531200 12.53948660 -0.00338342 -0.14147603 -0.10986929 +C 9.28657720 11.61347780 11.74620700 0.02879805 -0.04903020 0.02992512 +C 10.68175740 9.72266320 8.25448100 0.15302416 -0.33576515 -0.20316414 +C 9.87391800 8.63552600 8.95353240 -0.24252516 -0.04138164 0.00751837 +C 12.17620340 9.40959840 8.21870580 -0.07839711 0.43590994 0.13979457 +C 8.36002480 8.85719040 8.85962980 0.24943337 -0.02531487 0.09423800 +H 7.19706440 11.42991780 12.29650540 -0.11585609 0.06920710 -0.05385118 +H 8.34182840 11.08469700 13.61133760 0.06156581 0.02734874 0.23668778 +H 9.37067060 12.67989480 12.00816920 0.03961708 0.00466854 0.02424237 +H 9.05162220 11.55555080 10.66547840 0.00696877 -0.00297674 -0.10462595 +H 7.81573840 9.37984240 11.41822140 -0.06060773 -0.04600989 -0.20488136 +H 10.36236960 10.05461920 12.11377480 -0.16467147 -0.80159883 0.06835556 +H 10.32838620 9.84527980 7.21905840 -0.02498155 0.02762787 -0.08124386 +H 10.52570840 10.67916900 8.75945620 -0.05046862 0.33473162 0.18570875 +H 10.17475820 8.57311060 10.00898700 0.02973587 0.02386347 0.14659329 +H 10.11795220 7.65416000 8.52017340 0.03217503 -0.09571300 -0.07974163 +H 12.55788500 9.27021960 9.24655720 0.02142746 -0.01355517 0.07372621 +H 12.35285920 8.48037400 7.67586400 0.06441441 -0.27605220 -0.18987965 +H 8.08438400 9.84347440 9.25440420 -0.05882641 0.16798487 0.04158262 +H 8.01692160 8.82479620 7.82099320 -0.06000533 -0.00194550 -0.19459538 +H 7.79915660 8.09463740 9.41431820 -0.05513643 -0.11721884 0.06558323 +H 12.89024980 11.22740140 8.02889620 -0.04613367 0.54173304 0.35442638 +O 8.13446280 9.54229660 12.32081500 0.08892371 0.06437112 0.18700247 +O 10.54280100 10.99448120 12.02218920 0.16400479 0.87574043 -0.09706507 +O 12.94068960 10.40959680 7.52729880 0.02090448 -0.62514869 -0.33646721 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=0.1 energy=-133.59431995 stress="0.00027214437805382814 4.124884806208252e-05 -6.0036720515850894e-05 4.124884806208252e-05 0.0001893609081928254 -4.5099690672006095e-05 -6.0036720515850894e-05 -4.5099690672006095e-05 0.0003038303478407616" free_energy=-133.59431995 pbc="T T T" +C 8.02575600 10.95014020 12.45760780 0.15407707 0.20651558 -0.17748384 +C 9.13652760 11.81236760 11.86751240 -0.13793439 -0.07843396 0.43304315 +C 11.21714440 9.40486740 8.15185920 -0.31598499 -0.08656854 0.08367045 +C 10.01458140 9.19922060 7.22362680 0.44911667 -0.13767641 -0.21333190 +C 10.86402120 9.10187900 9.60709400 0.25073809 -0.13742981 -0.25241844 +C 10.34884620 9.43418660 5.74605920 -0.24235516 -0.51132284 0.20220373 +H 7.04564820 11.36738360 12.18725140 -0.22257724 0.07600889 -0.06179114 +H 8.10124880 10.93385500 13.54700200 0.04577430 0.00638578 0.26163562 +H 9.06982400 12.83540400 12.26914160 -0.02525103 0.04760577 -0.01485806 +H 9.01555960 11.87160400 10.77734560 -0.04327927 0.01918484 -0.38900711 +H 7.96339900 9.52674080 11.10372580 -0.08902811 -0.03765321 -0.37534914 +H 10.37657620 10.33793180 12.18119300 -0.02253660 -0.15075114 -0.01151118 +H 12.05571780 8.76899440 7.84237880 0.12807532 -0.11657876 -0.04033635 +H 11.56653360 10.44151340 8.07362200 0.07507308 0.24695342 -0.00755464 +H 9.20889140 9.87122400 7.52667960 -0.29032082 0.24490683 0.10807016 +H 9.62686980 8.17692860 7.35398660 -0.04227935 -0.09380890 -0.00292488 +H 9.96270060 9.66137440 9.88926180 -0.27546016 0.16665226 0.06442496 +H 10.63326560 8.03389420 9.71954220 -0.07560610 -0.11659625 -0.00406201 +H 10.74423540 10.43147700 5.58482660 0.18578566 0.47770140 -0.07514618 +H 11.09859460 8.71197240 5.39181440 0.05606010 -0.00735142 0.00096607 +H 9.45705700 9.31530260 5.11587520 -0.04329927 0.01599872 -0.05604487 +H 11.96750240 10.31864720 10.68113540 0.00270230 0.10043123 0.01510189 +O 8.15257200 9.58675000 12.04994020 0.09727233 -0.19020269 0.32026348 +O 10.42259520 11.31306700 12.20794220 0.24719867 0.09220255 0.03392177 +O 11.92108240 9.35797900 10.52677600 0.13403891 -0.03617335 0.15851845 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=0.1 energy=-133.52514408 stress="0.00037166582152638536 5.9740386145572204e-05 -1.0642927738819243e-05 5.9740386145572204e-05 0.00026082417791825017 1.5393895828841195e-05 -1.0642927738819243e-05 1.5393895828841195e-05 0.00017701402973811263" free_energy=-133.52514408 pbc="T T T" +C 8.03811220 11.14996060 12.55350520 0.02817826 -0.11996645 -0.26627625 +C 9.25722400 11.81231640 11.93147840 -0.17775390 -0.07645789 -0.06790954 +C 10.78825600 9.22581760 7.98857020 0.01094014 0.08514975 -0.06731856 +C 9.85318380 8.99098940 9.17450680 -0.08274603 -0.38352700 -0.24184024 +C 12.11172860 9.86091720 8.40491620 -0.05308201 -0.02112704 0.04466277 +C 8.49709000 8.39969940 8.76990200 0.39648663 0.37207914 -0.30092040 +H 7.12180880 11.71338460 12.31329400 -0.08543042 0.07156839 -0.04304894 +H 8.14600420 11.11501600 13.63907320 0.02906874 -0.03954876 0.27607828 +H 9.37238440 12.82989760 12.31830580 0.02796770 0.21552203 0.09073367 +H 9.11002320 11.89252060 10.83423620 -0.00640750 0.00353734 -0.07940929 +H 7.69661820 9.75230400 11.20618260 -0.21128595 0.01539096 -0.80685891 +H 10.23457060 10.16412120 12.15118800 -0.06077217 -0.36630021 -0.03290209 +H 11.00039100 8.27778240 7.46720760 -0.01878596 -0.03740546 0.01708482 +H 10.29097140 9.88234180 7.24923060 -0.01011192 -0.00126623 0.00671327 +H 9.70748780 9.93382040 9.70766920 -0.04527892 0.27179386 0.15208676 +H 10.34296440 8.30793220 9.88470620 0.06105123 -0.03694845 0.10075570 +H 11.92879440 10.83282760 8.89934720 -0.02338182 0.05854274 0.04014909 +H 12.62275300 9.22135540 9.13863600 0.02400057 -0.04894492 0.05761167 +H 7.94870400 9.09168200 8.11569680 -0.06988634 0.05756151 -0.04245616 +H 8.62266820 7.46675120 8.21474880 0.05421246 -0.22832784 -0.11042503 +H 7.87450320 8.17832760 9.62994880 -0.30648227 -0.10890697 0.43808227 +H 12.66157600 10.60601800 6.67389640 -0.14265966 0.21449478 -0.22958823 +O 7.93172580 9.77476460 12.13499780 0.22949943 0.05855864 0.87233930 +O 10.45032240 11.10644520 12.23234800 0.21700700 0.25108149 0.07380839 +O 13.04061040 10.00358340 7.32798180 0.21565270 -0.20655340 0.11884764 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=0.1 energy=-133.53461302 stress="0.00022757997792898513 -1.2867389108265786e-05 3.719583673006247e-05 -1.2867389108265786e-05 0.00027915588967755337 -7.90121128697973e-05 3.719583673006247e-05 -7.90121128697973e-05 0.0003127613981470975" free_energy=-133.53461302 pbc="T T T" +C 8.00706560 10.81140000 12.34365760 0.00724433 -0.06284109 0.00991524 +C 9.20532200 11.68444300 12.02637160 -0.00642625 0.00003133 -0.04765100 +C 10.98998240 9.43016480 8.01715360 -0.12756245 -0.18656039 0.08935718 +C 10.33504540 10.64487480 8.66597980 0.16034295 0.15006370 -0.15360426 +C 11.12366660 8.25039420 8.98002360 -0.17372407 0.16892142 0.02213117 +C 10.22410380 11.85207000 7.73114300 -0.46884193 -0.29110019 0.20227305 +H 7.06722240 11.33444920 12.11535340 -0.14981747 0.14206938 -0.04684626 +H 7.99748960 10.54153440 13.40537940 0.03690068 -0.00506986 0.17026029 +H 9.18937800 12.58409100 12.65590060 0.04656637 0.09127643 0.08280994 +H 9.14930760 12.01926460 10.97067020 0.01038349 0.00786520 -0.05597112 +H 7.94838080 9.71737300 10.70088900 -0.02402650 0.03930060 -0.09798766 +H 10.28846420 10.08477320 11.99079540 -0.07635008 -0.43172404 -0.13767998 +H 10.41018980 9.10490180 7.13944340 -0.04500406 -0.01838484 -0.06108870 +H 11.98589420 9.70594340 7.64877520 0.24971683 0.07384632 -0.09273680 +H 10.89641620 10.92753220 9.56791640 0.07482883 0.03275962 0.11463578 +H 9.33470640 10.35857120 9.01494160 -0.24629138 -0.03838559 0.05063898 +H 11.72790280 8.55199340 9.85576420 0.06149056 0.01344218 0.07656901 +H 10.13037180 7.96160000 9.36183280 0.00153332 -0.00956687 -0.00258929 +H 11.20041500 12.17638760 7.38648360 0.45816020 0.13889148 -0.15044653 +H 9.61698140 11.60803620 6.84806240 -0.01056274 -0.01107171 -0.08568088 +H 9.74385620 12.70139460 8.23286700 -0.02322428 0.09881651 0.05796883 +H 12.54284460 7.26582480 8.06193180 0.38377737 0.06376037 -0.13848311 +O 8.08548520 9.55898440 11.65074480 0.05305382 -0.23035222 -0.01237934 +O 10.42967780 11.00019520 12.27431780 0.11225477 0.45083820 0.15522160 +O 11.65084560 7.07100000 8.37569920 -0.30442230 -0.18682594 0.05136386 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=0.1 energy=-133.54982397 stress="0.0003084729758153765 2.874975792431686e-05 -1.5167016972115339e-05 2.874975792431686e-05 0.0003136880375579626 -3.8266068299877673e-07 -1.5167016972115339e-05 -3.8266068299877673e-07 0.0002485542697540778" free_energy=-133.54982397 pbc="T T T" +C 7.99402820 10.95243340 12.30153800 -0.22070721 -0.11950698 0.29264893 +C 9.24724440 11.58300960 11.75069360 0.24850357 0.15885371 -0.02739500 +C 11.02319920 9.19735060 8.17791240 -0.20384305 0.07651248 0.02593382 +C 9.69902320 8.92388660 8.90079440 0.15416022 0.16079741 -0.03898008 +C 11.62601120 10.55119920 8.54240280 -0.04993651 -0.09312380 -0.29300039 +C 9.06362940 7.58811720 8.54034960 0.08478524 0.10219381 -0.08015731 +H 7.09815500 11.50958220 11.98445600 -0.08979115 0.11253721 -0.05964369 +H 8.01641680 10.94175120 13.40378720 0.03406412 0.03691360 -0.05317803 +H 9.35868940 12.61264400 12.12520920 -0.01482617 0.02313461 0.01657814 +H 9.18246840 11.63955620 10.64727800 -0.01750492 0.00226869 -0.14005052 +H 7.77192620 9.52235140 10.96487680 -0.03052580 -0.01059236 -0.18959652 +H 10.16715140 9.91931100 12.12035700 -0.00669903 -0.05289569 0.00979315 +H 11.74462720 8.41012120 8.42251920 0.17435887 -0.16819286 0.05332801 +H 10.85972760 9.14543480 7.08755320 -0.00394650 0.02037239 -0.07741831 +H 8.99852280 9.74908920 8.68080660 -0.06161726 0.01181552 -0.02639170 +H 9.88390820 8.96508560 9.98439480 0.01132174 -0.01923209 0.11531179 +H 10.91409760 11.35720740 8.28663400 -0.08336875 0.09180907 -0.01569646 +H 11.80647900 10.60979820 9.61680540 0.05212914 0.01866506 0.32111735 +H 8.82755800 7.53771540 7.47127900 -0.02195562 -0.01763635 -0.16594088 +H 9.73691540 6.75607000 8.77178380 0.11388630 -0.13940948 0.03744643 +H 8.13432180 7.42265500 9.08943160 -0.23973065 -0.05764720 0.14953142 +H 12.78102060 10.76097060 6.96716600 -0.04879763 -0.00912033 -0.32177500 +O 7.90265940 9.57046640 11.92610340 0.03917858 -0.16121864 0.12280620 +O 10.41390040 10.86426160 12.14338260 0.07795523 0.00879819 0.02998699 +O 12.89649680 10.79041580 7.92690560 0.10290725 0.02390404 0.31474164 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=0.1 energy=-133.76884275 stress="0.0003524292095325025 5.9450686499494334e-06 -7.031000111819882e-05 5.9450686499494334e-06 0.00026407403185595157 -4.7782247603746836e-05 -7.031000111819882e-05 -4.7782247603746836e-05 0.0002921229619280686" free_energy=-133.76884275 pbc="T T T" +C 7.94539300 11.08796160 12.53208880 0.09541450 0.28875741 -0.31106266 +C 9.26799720 11.83191360 12.37822700 -0.04771055 -0.23722929 0.08531953 +C 10.78191900 9.46350220 7.84985100 0.06474969 -0.14504283 -0.07104071 +C 11.91753740 8.43031960 7.80182080 0.08483674 0.43826737 -0.14735702 +C 10.02516780 9.43328040 9.16611360 0.06328511 -0.22754630 -0.11984953 +C 12.67566640 8.44996880 6.46856320 0.12659984 0.04976045 0.59143572 +H 7.10933740 11.73481620 12.20304240 -0.01766320 0.03761672 0.00723275 +H 7.78182240 10.81930120 13.57501000 -0.05592236 -0.06957805 0.37991219 +H 9.29429880 12.70002800 13.04464280 0.02517393 0.18904295 0.15160093 +H 9.37049360 12.19366880 11.34205020 0.01691929 0.04475482 -0.18325127 +H 8.13902000 10.06052460 10.86001340 0.00066904 0.03318166 0.00811806 +H 10.08596720 10.08556980 12.46893620 -0.03585535 -0.10351713 -0.02435549 +H 11.17830980 10.47541240 7.67784400 0.04153831 0.07239011 0.00341603 +H 10.08073600 9.25962860 7.01971120 -0.04844572 -0.01720520 -0.01450739 +H 11.50480380 7.43246460 7.97730060 -0.10045350 -0.26713199 0.05660418 +H 12.61819580 8.63144740 8.63055120 0.00869901 -0.03834146 -0.00561034 +H 9.68621740 8.40454140 9.38969060 -0.02043801 -0.03083827 -0.00315471 +H 10.67133900 9.74919760 9.99018280 0.13095437 0.08373284 0.17369874 +H 12.01169860 8.24950060 5.63518040 -0.33632311 -0.09686026 -0.41493398 +H 13.14974680 9.42273240 6.29759120 0.03920806 0.16631626 -0.03025360 +H 13.46721260 7.69535480 6.45886340 0.14248165 -0.15178525 -0.02498050 +H 8.33470440 10.14244920 8.43873120 -0.08178848 -0.02326485 -0.10161160 +O 7.97234380 9.85957700 11.81332600 -0.00942688 -0.27740735 -0.13510696 +O 10.37112000 10.98534600 12.72088400 0.04171008 0.10824049 0.02320346 +O 8.90826760 10.33778160 9.19866120 -0.12821242 0.17368716 0.10653418 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=0.1 energy=-116.96828397 stress="0.00028368569613320874 2.1141445680992928e-05 -2.4293420272582224e-05 2.1141445680992928e-05 0.00035324167301692785 3.061288584744776e-05 -2.4293420272582224e-05 3.061288584744776e-05 0.00024377533970317187" free_energy=-116.96828397 pbc="T T T" +C 8.13593340 11.04757180 12.17512520 0.06349211 -0.07825733 -0.15212481 +C 9.29530940 12.01305280 12.05648700 0.10226464 0.17411187 -0.02287368 +C 11.17779680 9.26521440 8.79119020 0.17616396 0.24432773 0.27637816 +C 10.50661820 8.60094760 7.61185840 -0.20310323 -0.25119937 -0.28400795 +C 10.97909860 10.78583260 8.79493400 -0.17455867 -0.31531280 0.23132592 +H 7.20212040 11.52875000 11.85404740 -0.20126713 0.09066233 -0.07045605 +H 8.01986500 10.72785140 13.21361180 -0.01765238 -0.10913986 0.21746303 +H 9.14040660 12.88600320 12.70954720 -0.05282297 0.01754438 0.03099821 +H 9.36915620 12.39122020 11.01741340 -0.04281677 0.01435029 -0.09946585 +H 8.34687040 10.04911300 10.48625440 -0.02314676 0.09293172 -0.37536182 +H 10.50183740 10.50190480 12.10313760 0.00226390 -0.10001067 -0.03897810 +H 10.78985260 8.82377560 9.72239300 -0.04039623 -0.02309464 0.04499792 +H 12.25891940 9.04091220 8.77184560 0.02487136 -0.01176837 -0.01917149 +H 9.41645320 8.76413100 7.64553900 0.00145510 0.00860881 0.02090139 +H 10.86316360 9.04922120 6.66497260 0.04642369 0.04197046 -0.05022061 +H 9.90910440 11.04298340 8.81860040 -0.06643690 0.02744720 -0.01600980 +H 11.44635560 11.25250700 9.66883500 0.06275729 0.03632252 0.10474731 +H 11.39991660 11.24282620 7.90161620 0.16039466 0.17481763 -0.33685601 +H 11.60860520 6.97471120 7.53527520 0.24644906 -0.05485604 -0.01213803 +O 8.38920900 9.84141440 11.42956640 0.02146349 -0.10260347 0.40450092 +O 10.52254960 11.41376740 12.44951080 0.16369586 -0.01107640 0.10485040 +O 10.66131600 7.17311520 7.57905620 -0.24949407 0.13422403 0.04150095 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=0.1 energy=-116.97101936 stress="0.00037930647726999966 -7.662669546301247e-06 -3.826541294141945e-05 -7.662669546301247e-06 0.00027320991600878066 -3.255981227210278e-05 -3.826541294141945e-05 -3.255981227210278e-05 0.0002643830427312649" free_energy=-116.97101936 pbc="T T T" +C 8.24703140 11.27878600 12.06001500 0.07002138 0.20528353 -0.03155310 +C 9.54045480 11.95990440 11.63345180 -0.11930160 -0.02820588 -0.02831219 +C 10.14018240 9.26078440 8.51479280 0.17107464 0.16152386 -0.12919877 +C 11.46369680 8.63839800 8.06821560 -0.47529510 -0.22931711 -0.00205430 +C 9.93395520 10.64977980 7.89910900 -0.03639442 -0.14263594 0.48373706 +H 7.37329060 11.87734600 11.74531220 -0.03110376 0.01827351 -0.02521341 +H 8.22088640 11.17869320 13.15161640 -0.00486546 -0.01802293 0.12734956 +H 9.61657900 12.95622860 12.09361440 0.01096065 0.04061454 0.03929808 +H 9.53518540 12.10045660 10.53270840 0.01447914 0.00296691 -0.02781584 +H 8.06467440 9.98035340 10.58948200 -0.00924320 -0.01253934 -0.04005401 +H 10.44658320 10.27460080 11.91630600 -0.03606968 -0.15844729 -0.02218973 +H 9.31875500 8.58609160 8.23556320 -0.05262234 -0.08242120 -0.03940136 +H 10.13861960 9.32593820 9.61500960 -0.01212966 0.03439372 0.08049869 +H 11.46738720 8.52837740 6.97832400 0.02746178 0.01229338 -0.21490460 +H 12.29881780 9.29153040 8.33587480 0.32541286 0.26365314 0.12799996 +H 9.93866800 10.60440480 6.81148060 -0.00357234 -0.01287950 -0.37960524 +H 8.97648560 11.08823820 8.21184340 -0.07156120 0.03602599 -0.02085375 +H 10.72555820 11.34069480 8.21609100 0.09329329 0.07434899 0.00352624 +H 11.75031720 7.36230420 9.53451700 0.01427772 0.00547039 0.18050185 +O 8.18126420 9.94002400 11.55572380 -0.01129298 -0.16739275 -0.01623602 +O 10.68204620 11.21169180 12.04099080 0.09592662 0.12284609 0.03559465 +O 11.65891300 7.31484520 8.56996860 0.04054367 -0.12583210 -0.10111375 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=0.1 energy=-116.94869833 stress="0.0003132661864391624 5.211241939001087e-05 -7.555949102512333e-05 5.211241939001087e-05 0.00025462099165839987 -4.293072256019778e-05 -7.555949102512333e-05 -4.293072256019778e-05 0.0003058727568720244" free_energy=-116.94869833 pbc="T T T" +C 8.31301980 11.27790740 11.90480300 0.10957842 0.10570135 -0.04056641 +C 9.62519200 11.91880300 11.47412680 -0.13314530 -0.51918225 -0.12519545 +C 10.26273220 8.63546860 8.91713200 0.04632322 -0.00955505 -0.18297392 +C 11.13667600 9.25749480 7.83408540 -0.02190183 0.11193009 0.11882092 +C 10.46816040 7.13654560 9.06157020 -0.06946441 -0.25613022 0.11671677 +H 7.45942300 11.85253360 11.51144760 -0.12868619 0.09148105 -0.07068977 +H 8.24713500 11.26743500 12.99867000 -0.01520213 0.00813202 0.14699773 +H 9.66476600 12.95303820 11.80677880 0.02269634 0.43544390 0.14888021 +H 9.69425460 11.91317200 10.36818800 -0.00011550 0.02748612 -0.10541809 +H 8.22517280 9.86177460 10.53798540 0.00723264 0.00072325 -0.01052437 +H 10.59622300 10.29566440 11.93053180 -0.04163036 -0.00596574 0.00258042 +H 10.47751600 9.13938120 9.86277760 0.06536241 0.14229194 0.23947062 +H 9.20732540 8.83849500 8.67947160 -0.18506920 0.05054549 -0.05815892 +H 12.19718700 9.08950300 8.06793700 0.07894137 -0.01003936 0.01828939 +H 10.93644460 8.77907120 6.86152320 -0.02443898 -0.06570125 -0.14999621 +H 11.50908560 6.89582960 9.31244660 0.12843801 0.01071798 0.02539716 +H 9.83769180 6.71730420 9.86203000 0.01786568 0.05348657 -0.04864697 +H 10.22411560 6.59633840 8.13639300 -0.02986456 -0.00442344 -0.08915793 +H 10.11363520 10.87839260 7.39248840 -0.30168920 0.05823653 -0.13341180 +O 8.24063680 9.90147940 11.51180560 0.01335242 -0.12951615 -0.02481194 +O 10.74660120 11.25351600 12.04309320 0.17237264 -0.01450223 0.10095323 +O 10.99268320 10.68255540 7.74388580 0.28904451 -0.08116059 0.12144530 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=0.1 energy=-117.11755017 stress="0.0003457881626829441 4.680026473146249e-05 -1.3523022192885068e-05 4.680026473146249e-05 0.000277387489138426 -5.08270991742086e-05 -1.3523022192885068e-05 -5.08270991742086e-05 0.00027338945926029583" free_energy=-117.11755017 pbc="T T T" +C 8.24927460 11.20388360 11.84209140 0.00890036 0.19984110 -0.38146931 +C 9.52972540 12.01024960 11.61938380 0.03561361 -0.54626706 -0.16371372 +C 10.90129720 8.95383200 7.68435380 -0.04480513 -0.13109737 0.08456607 +C 10.73362440 8.66016000 9.17307980 -0.14019222 0.30755960 -0.17577639 +C 9.95165240 8.12040820 6.82447060 0.18565779 0.10679748 -0.03043811 +H 7.38352200 11.89203560 11.86424100 -0.05140194 0.02877968 0.02183774 +H 8.31113480 10.69598180 12.80564980 0.01215218 -0.16665244 0.23036833 +H 9.49119940 12.90530840 12.24757060 0.03374697 0.21645215 0.20799782 +H 9.56216740 12.34803980 10.56499560 -0.01852679 0.07694689 -0.08711478 +H 7.76586660 10.59330980 10.03413740 -0.09110005 0.20728411 -0.31074372 +H 10.92385080 10.64870340 11.27798040 0.09795694 -0.46671215 -0.54252423 +H 10.73425680 10.02742220 7.51377300 -0.03111137 0.07530622 0.00957081 +H 11.94449920 8.75042600 7.39274480 0.08823633 -0.01478632 -0.02910199 +H 9.70470400 8.87478300 9.50178220 0.00335011 -0.06164170 -0.00613186 +H 10.94332280 7.60422020 9.38682560 0.04749200 -0.25907785 0.04179947 +H 8.90914480 8.34178940 7.06563360 -0.25895809 0.04012064 0.06281245 +H 10.09651480 8.32856780 5.75752460 0.01429447 0.00622916 -0.08686906 +H 10.10685480 7.04663480 6.97836900 0.03257029 -0.15995340 0.02574936 +H 12.48361680 9.35619220 9.80567200 0.27784280 -0.05696302 -0.07236473 +O 8.03449200 10.16876880 10.85891900 0.17488351 -0.14856778 0.41911317 +O 10.71208560 11.30062780 11.96275580 -0.20123924 0.62019981 0.61444099 +O 11.54775580 9.50859620 9.99519020 -0.17536254 0.12620226 0.16799169 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=0.1 energy=-117.14182209 stress="0.00034726113387061606 9.543401645921708e-05 -4.040528937919202e-05 9.543401645921708e-05 0.00022605755526450885 -9.514113364348501e-06 -4.040528937919202e-05 -9.514113364348501e-06 0.0002942205459000042" free_energy=-117.14182209 pbc="T T T" +C 8.32505420 11.00218320 11.76422500 -0.01023366 0.30535798 0.03924028 +C 9.51687460 11.91411020 11.46824480 0.05763492 -0.73401511 -0.28585965 +C 11.03765160 9.84630520 8.61085500 -0.06998569 -0.06490360 -0.42802402 +C 10.37586580 8.51492660 8.27128000 -0.01374065 0.09285056 0.23674842 +C 12.20012160 10.16447940 7.66682220 -0.38373821 0.25339976 0.07663269 +H 7.44039380 11.34492980 11.19834200 -0.05842932 -0.00364972 -0.03236505 +H 8.08494200 11.04977940 12.83661680 -0.01644381 -0.01043946 0.04920197 +H 9.33959000 12.91312960 11.84949380 -0.09932127 0.52338649 0.20398750 +H 9.66328800 11.98293900 10.36932480 -0.01520555 0.04020049 0.02570721 +H 8.68962820 9.47550840 10.53184880 0.01727421 -0.03580289 -0.17538796 +H 10.60720640 10.44280760 12.06900240 -0.05571371 -0.36281163 -0.01860048 +H 10.27244800 10.63499760 8.54491000 -0.02484057 0.05612523 0.00307814 +H 11.38465560 9.83445660 9.64572700 0.11733856 -0.02341598 0.32706910 +H 9.96433220 8.54067420 7.25406100 -0.07029425 0.01861785 -0.11213201 +H 11.11329340 7.69904840 8.30536340 0.08631277 -0.10627115 -0.01147629 +H 11.86732840 10.19725800 6.62094320 -0.03445458 -0.00505729 -0.09848956 +H 12.63781000 11.14106560 7.90375760 0.05740224 0.07873999 0.02499702 +H 12.98748240 9.41944200 7.74196300 0.34013407 -0.31881135 0.03313363 +H 9.59377460 7.67063980 9.88381220 0.09777081 -0.15343661 0.18323214 +O 8.63324660 9.63808140 11.49761020 0.05381160 -0.14198541 0.13082664 +O 10.69895680 11.40960380 12.08809320 0.10621234 0.42406049 0.06511954 +O 9.26572800 8.20943060 9.14965980 -0.08149024 0.16786138 -0.23663927 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=0.1 energy=-117.14906042 stress="0.0003180232275175639 1.8803763336002862e-05 -5.90300087844098e-06 1.8803763336002862e-05 0.00024681781950016584 -6.753125004780997e-05 -5.90300087844098e-06 -6.753125004780997e-05 0.00027096652414215533" free_energy=-117.14906042 pbc="T T T" +C 8.49529820 11.14515740 11.68350720 0.15699024 0.08187097 0.01860660 +C 9.78919400 11.87519320 11.32790060 -0.01663671 -0.45971870 -0.24081878 +C 10.57406200 9.45458360 8.04134140 0.03499322 -0.02063203 0.11303717 +C 10.59015460 8.41129320 9.15648040 0.07014963 0.11105451 -0.21345599 +C 9.52030740 9.16364440 6.97702680 -0.05240942 -0.12248211 0.30087038 +H 7.66146800 11.86711540 11.68862760 -0.13134408 0.08817233 -0.01358049 +H 8.58588760 10.72236260 12.69285760 0.00218724 -0.06145975 0.05082464 +H 9.83563500 12.81094200 11.89272480 0.03214143 0.22213301 0.16276223 +H 9.75020060 12.14558680 10.24768960 0.00808383 0.04487722 0.01118634 +H 7.95941900 10.39335220 9.95587480 -0.12973853 0.20186987 -0.46592360 +H 10.99728400 10.31195780 11.14019720 -0.02224188 -0.54359930 -0.34136484 +H 10.39850140 10.44069520 8.49628220 -0.03547760 0.08858932 0.03318284 +H 11.57184600 9.50381120 7.57877440 0.11450487 0.00518601 -0.06448037 +H 9.60453980 8.33848860 9.61875380 -0.24512361 -0.02579782 0.12219706 +H 10.85339680 7.42166600 8.75036960 0.04359049 -0.13765804 -0.04838899 +H 8.51189760 9.15844460 7.41734640 -0.05845830 0.01254330 -0.00195493 +H 9.53571020 9.90752000 6.18043680 0.00953480 0.19662034 -0.20393247 +H 9.67565640 8.17939600 6.52275060 0.03668737 -0.16591302 -0.10759978 +H 12.37109660 8.85175780 9.88869960 0.22558483 0.02137681 -0.07936098 +O 8.20272200 10.03703420 10.81734760 0.14675044 -0.22175503 0.44914637 +O 10.96983260 11.14977620 11.63404700 -0.05178779 0.66505726 0.38770362 +O 11.47186520 8.75367820 10.23753100 -0.13798045 0.01966485 0.13134397 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=0.1 energy=-117.20485013 stress="0.0003168408048212109 1.0072896951861452e-05 2.149678727854771e-05 1.0072896951861452e-05 0.00028706658431349895 3.5894344764115035e-05 2.149678727854771e-05 3.5894344764115035e-05 0.00019199612951935541" free_energy=-117.20485013 pbc="T T T" +C 8.41895900 11.31114860 11.58940160 0.26410185 0.20952279 -0.76523482 +C 9.73845860 12.04187420 11.78703480 0.04053502 -0.04279559 -0.05115769 +C 10.16495100 8.13886580 8.31483480 0.19391271 -0.04733405 0.09589620 +C 10.87649740 9.47779260 8.48827320 -0.29383904 -0.23045905 0.09692910 +C 11.08924720 6.94709080 8.58637440 0.25767592 0.67825210 0.07783847 +H 7.66925200 12.00653440 11.16756020 -0.05490319 0.02100163 0.02308090 +H 8.05109780 10.93461740 12.53627600 -0.18916186 -0.24314664 0.46368926 +H 9.62531600 12.84035540 12.52929620 -0.03896791 0.15336714 0.13966688 +H 10.06167580 12.51032420 10.83614040 -0.04462266 -0.01232965 -0.06484974 +H 8.91788260 10.45807420 9.86785580 0.24487997 0.29730992 -0.66171640 +H 10.56484260 10.29993780 11.83620860 -0.01039254 -0.05039487 -0.02088913 +H 9.30126960 8.10823280 8.99429320 -0.05684958 0.02176882 0.05854588 +H 9.77062780 8.07506400 7.29054520 -0.07387593 -0.00810622 -0.16790385 +H 11.27469520 9.56842620 9.50459780 0.10950998 0.00394349 0.15539077 +H 11.71546620 9.57473180 7.78983480 0.21881053 0.01544304 -0.19795252 +H 11.45657640 6.97064240 9.62196720 0.01138030 -0.02245932 0.06519156 +H 10.57837660 6.00789480 8.43529480 -0.29829956 -0.53819059 -0.09561728 +H 11.96940580 6.96866520 7.92770920 0.03819868 -0.03181996 -0.05523376 +H 9.55693180 10.54911080 7.47610860 -0.01383877 -0.00517895 -0.05186695 +O 8.59984720 10.16800480 10.73796540 -0.33009050 -0.27296488 0.86533207 +O 10.74949200 11.15776280 12.26699240 0.10185603 -0.06399439 0.08930650 +O 9.98439900 10.59972900 8.34900740 -0.07601947 0.16856521 0.00155455 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=0.1 energy=-117.20355218 stress="0.00034673471874942995 2.2063616171323927e-05 -2.5624397127640323e-05 2.2063616171323927e-05 0.00025654338895219014 8.488452411201231e-10 -2.5624397127640323e-05 8.488452411201231e-10 0.00024095644948759449" free_energy=-117.20355218 pbc="T T T" +C 8.21232740 11.36655980 11.73873700 0.04128745 0.03863665 0.12488003 +C 9.56803000 12.05173020 11.68478600 0.11884258 -0.12337432 -0.05604668 +C 10.91500860 8.20954600 7.95598240 -0.05601136 -0.03976818 0.18160431 +C 10.70645960 9.46502840 8.77882200 -0.16399790 0.23201995 -0.06218976 +C 12.27710540 7.58509220 8.21392460 0.28486153 -0.15143613 0.11106383 +H 7.46439440 11.96451100 11.19590140 -0.13682025 0.11527989 -0.10362291 +H 7.88142540 11.27278500 12.78345700 -0.01605772 -0.01162857 0.05847705 +H 9.54133160 13.00810540 12.21604900 -0.03333754 0.21761652 0.13395768 +H 9.83899820 12.25889280 10.63297600 0.00932415 0.00213518 -0.12329314 +H 8.49185700 10.07566140 10.27191580 0.02357344 0.00305428 -0.10814419 +H 10.30039600 10.32880120 12.11778700 -0.06757029 -0.30811696 -0.03874808 +H 10.11466340 7.49561280 8.19527140 -0.08079864 -0.07815106 0.02764774 +H 10.81354540 8.45298100 6.89340520 -0.03894252 0.07620265 -0.31120258 +H 10.81696720 9.25574200 9.84800720 0.01252497 -0.06098407 0.17164475 +H 11.45513740 10.23434140 8.52200040 0.05984104 0.03516530 -0.04104181 +H 12.38036180 7.26135360 9.26341380 -0.03779531 0.03113611 -0.05131004 +H 12.44497920 6.70106320 7.58218540 -0.03107443 0.00688071 -0.00993709 +H 13.09756760 8.29180920 8.01213300 -0.02466915 0.02413410 -0.02412315 +H 9.17379820 10.15319000 7.71692000 -0.08519668 0.06008043 -0.41406081 +O 8.29409080 10.03608860 11.23444300 -0.00675359 -0.20927589 0.02762100 +O 10.57371840 11.24420700 12.30166000 0.08125848 0.25015255 0.07372700 +O 9.37664080 10.01988000 8.65036940 0.14751176 -0.10975916 0.43309683 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=0.1 energy=-116.99336383 stress="0.0003573701192282434 2.7495345661705964e-05 -1.6887058298535375e-05 2.7495345661705964e-05 0.00023072423801529486 1.3063366253309394e-05 -1.6887058298535375e-05 1.3063366253309394e-05 0.000234020091875254" free_energy=-116.99336383 pbc="T T T" +C 8.21023060 11.18740500 11.81553380 0.46541701 -0.17142475 -0.13261581 +C 9.46136560 12.00715320 11.51130640 -0.23647371 -0.20575736 0.30436093 +C 11.57584480 8.83284760 8.44080580 -0.15188177 -0.01557890 -0.04476634 +C 10.07287000 9.09061480 8.34949180 0.22907139 0.28516487 -0.31636508 +C 12.12894480 9.13202700 9.83050040 0.07877186 -0.42966316 -0.11817449 +H 7.32794000 11.66044100 11.37708340 -0.33293369 0.14434290 -0.17242186 +H 8.06599140 11.11141620 12.89674700 -0.01712577 -0.00515950 0.21013956 +H 9.36114180 13.00861400 11.94444540 -0.02605857 0.21391153 0.02206200 +H 9.57796880 12.11490160 10.42163260 0.01778062 0.03437901 -0.30047028 +H 8.33400740 9.82872820 10.39066840 -0.01699471 0.00031956 -0.31824481 +H 10.55249160 10.46817260 11.94294400 -0.04515096 -0.36741357 -0.06954577 +H 11.76039100 7.78575000 8.15912700 0.02750366 -0.07533027 0.01514931 +H 12.09270640 9.45210280 7.68958020 0.02485048 0.06693404 -0.05351210 +H 9.54440880 8.45065280 9.05860120 -0.16657490 -0.22036935 0.20042772 +H 9.86523440 10.14722480 8.62378720 -0.00895006 0.00042536 0.01746355 +H 11.62130280 8.52157340 10.59080020 -0.04317864 -0.03874336 0.07908126 +H 13.19914720 8.89868740 9.88786900 0.07983217 -0.00139980 0.01351192 +H 12.00385480 10.17720940 10.09837800 -0.05760844 0.45603243 0.11712594 +H 9.96091060 9.32084780 6.39722560 0.10403186 0.10793188 -0.10433559 +O 8.36942800 9.82902920 11.35840320 -0.03147995 0.06745083 0.35905273 +O 10.61965200 11.42419400 12.09058160 0.19562961 0.29647634 0.10535911 +O 9.50763820 8.78654300 7.06806860 -0.08847748 -0.14252871 0.18671808 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=0.1 energy=-116.51883964 stress="-0.00014101945257894504 0.00013946759495743106 2.9493377563083713e-06 0.00013946759495743106 -0.0002550763846472425 -0.00019738444307225786 2.9493377563083713e-06 -0.00019738444307225786 -0.00028631961922584063" free_energy=-116.51883964 pbc="T T T" +C 8.41500060 11.01402280 11.65632880 0.90781481 0.56380469 0.31006551 +C 9.66593580 11.83938000 11.31099520 -0.89729184 -0.05929864 0.17282264 +C 10.47433480 8.47428240 9.06592320 0.39314770 -0.30437862 -0.66814186 +C 10.74880100 9.60596580 8.09004340 -0.09589701 -0.11237198 0.28727673 +C 11.15241420 7.18200320 8.61234940 -0.20532318 0.57923903 0.78763289 +H 7.51822880 11.54768460 11.37318460 -0.67825853 0.42750459 -0.14268924 +H 8.39367740 10.81117780 12.72971740 -0.08150577 -0.06046555 0.25558829 +H 9.69548740 12.74954260 11.90845460 -0.04201417 0.39408308 0.21555319 +H 9.61209900 12.12250380 10.25415580 0.00455491 0.31240497 -0.29439202 +H 8.55522520 9.88769040 10.07858720 -0.04697393 -0.06037670 -0.50456033 +H 10.60076080 10.18241220 11.44419300 -0.01983620 -0.43443064 -0.14125338 +H 10.83501080 8.75663780 10.04991520 0.15585618 0.10566203 0.39901840 +H 9.39790800 8.31112920 9.14456180 -0.37140331 -0.10934056 0.05291543 +H 11.82225500 9.70558620 7.91990840 0.30056787 0.06561543 -0.03901208 +H 10.27272520 9.40435920 7.12749280 -0.10635709 -0.20627162 -0.45851498 +H 12.22523760 7.31978700 8.57956180 0.61176072 0.01532289 -0.06596516 +H 10.93807200 6.38196500 9.31104920 -0.08010217 -0.45573749 0.25330200 +H 10.81204700 6.89518100 7.64066520 -0.30267318 -0.36992507 -0.97618419 +H 9.38510200 10.82530520 8.76188020 -1.04714832 0.06236873 -0.07971250 +O 8.49330180 9.75156800 11.02903260 -0.22858967 -0.81362521 0.44467052 +O 10.83150780 11.11499780 11.55862960 0.83441351 0.03378766 0.53718975 +O 10.31935620 10.86840820 8.58209980 0.99525868 0.42642899 -0.34560962 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=0.1 energy=-133.92952915 stress="0.0003926506490188825 7.772091939390757e-05 -9.210072602752087e-05 7.772091939390757e-05 0.0002820793064464619 -4.01696661681808e-05 -9.210072602752087e-05 -4.01696661681808e-05 0.0002641099891900258" free_energy=-133.92952915 pbc="T T T" +C 11.04826460 10.05730260 11.94746320 0.18700512 0.10544612 -0.00623712 +C 12.34483340 10.73454200 11.50977540 -0.14206482 -0.23649899 0.17228221 +C 8.16451760 9.72294440 8.57020180 -0.11340868 -0.31623021 -0.04175516 +C 8.48917940 11.13827100 9.00721980 0.16189689 0.11537565 0.00174657 +C 6.86860040 9.18717140 9.17404980 0.15443848 0.36499064 -0.02959157 +C 9.71751460 11.73797840 8.31743120 -0.15007368 -0.43311178 0.00381817 +H 10.19801060 10.73061260 11.76370560 -0.18697909 0.11624950 -0.04624589 +H 11.09257140 9.85950160 13.02935640 0.01170588 -0.06036283 0.05068061 +H 12.50618700 11.65607720 12.08195520 0.00363647 0.15858649 0.08653953 +H 12.28238060 10.99890400 10.44272620 -0.02212127 0.06421474 -0.25505745 +H 10.37089440 8.93090700 10.47589960 -0.36175878 0.09635376 -0.56831685 +H 13.20481940 9.00536240 11.44904960 -0.02926812 -0.07492183 -0.03453411 +H 8.08849840 9.69523940 7.46758080 -0.01616996 0.03640498 -0.10077258 +H 7.60659600 11.76208820 8.81283220 -0.10742237 0.07848612 -0.02326465 +H 8.62979420 11.13112920 10.09899620 0.00069805 0.01075041 0.10836907 +H 6.91867300 9.21270300 10.26771740 0.00895292 -0.01180983 0.17287479 +H 6.01849580 9.80237920 8.85163780 -0.08554688 0.04085440 -0.02254708 +H 6.67068180 8.16080380 8.85908860 -0.01860273 -0.28198942 -0.09981440 +H 9.54882440 11.82587920 7.23801400 -0.01190257 0.03812865 -0.16148600 +H 10.59697920 11.09666440 8.46077380 0.05462117 0.00160036 0.03302176 +H 9.94773120 12.72769800 8.70603300 0.06827196 0.32559893 0.12844789 +H 9.08367580 7.96172680 8.74590940 -0.02984423 0.01908652 -0.02274729 +O 10.87924060 8.80124200 11.29221960 0.36052782 -0.16566922 0.57208268 +O 13.46679780 9.89307720 11.75892800 0.14085322 -0.00757239 0.02666793 +O 9.29004280 8.89062660 8.95159260 0.12255519 0.01603923 0.05583894 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=0.1 energy=-133.91606038 stress="0.0003091334647940957 8.722000944579007e-05 -2.3898207914731297e-05 8.722000944579007e-05 0.00026168885786802265 9.844151883906955e-06 -2.3898207914731297e-05 9.844151883906955e-06 0.00029552594505066445" free_energy=-133.91606038 pbc="T T T" +C 10.83595900 10.24242120 12.45392640 0.20214240 -0.24882371 -0.11304221 +C 12.16679040 10.79896620 11.94977460 -0.41376608 0.29833486 0.09370496 +C 8.70024680 9.40414620 8.31228000 -0.02042952 0.11638803 0.08450255 +C 9.04889900 10.82879600 7.88369900 -0.07759262 -0.15021305 -0.03660248 +C 7.53210640 8.82637820 7.52849000 0.13371329 -0.05066278 0.15172936 +C 10.17414780 11.46578480 8.68846920 -0.04815092 -0.22898946 -0.04925519 +H 10.06737600 11.02485620 12.47821920 -0.15543292 0.19014873 0.00198425 +H 10.97180260 9.85500840 13.47642760 -0.02487412 -0.03372924 0.01781843 +H 12.55663580 11.54133160 12.66291080 0.03662292 0.03486953 0.04887950 +H 12.00834200 11.31451280 10.98435280 -0.00457548 0.04666723 -0.09528676 +H 9.81506820 9.42726940 10.94593760 -0.40592584 0.21152313 -0.44841997 +H 12.65446000 9.01944580 11.44154520 -0.15141045 -0.27446203 -0.13619608 +H 9.59260000 8.76475300 8.17392840 0.06087224 -0.03737241 0.00622103 +H 9.31949480 10.78675640 6.81815500 0.03617574 -0.00120649 -0.08305460 +H 8.13771620 11.44247980 7.94823040 -0.08211798 0.05782583 0.03028260 +H 6.63877260 9.43969040 7.66743960 -0.20849766 0.14522483 0.04041426 +H 7.76358720 8.79194060 6.46183980 0.07024441 -0.00895543 -0.26186112 +H 7.30302260 7.79994140 7.84662680 -0.00938486 -0.08910806 0.04306008 +H 11.06559740 10.82506980 8.69855000 0.10910543 -0.04378295 -0.01677292 +H 9.86809280 11.62168040 9.72437140 -0.05223681 0.05280823 0.23153932 +H 10.45920680 12.43423640 8.27549580 0.06947896 0.24052928 -0.11200541 +H 7.99657460 8.59637640 9.98427600 -0.10030990 -0.20439838 0.05561577 +O 10.42613720 9.13006180 11.64057780 0.46158618 -0.15896434 0.54815191 +O 13.12992480 9.77566420 11.82396240 0.45907093 -0.08605359 0.10613436 +O 8.38707380 9.44794600 9.73355400 0.11569266 0.22240223 -0.10754165 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=0.1 energy=-133.88288333 stress="0.0003134246833219051 9.99442245762172e-06 -5.705974535713311e-05 9.99442245762172e-06 0.00021294892558701854 -1.951289239534009e-05 -5.705974535713311e-05 -1.951289239534009e-05 0.00027006305321316545" free_energy=-133.88288333 pbc="T T T" +C 11.16506980 10.45277480 12.19909340 0.02798173 0.17747422 -0.08566958 +C 12.38009080 11.15694300 11.61339500 0.11284017 -0.12047833 0.03823632 +C 8.13390600 9.79847660 9.14710700 0.01715532 0.15776701 -0.16009117 +C 8.29187720 9.16093180 7.76971360 0.02628129 0.17848053 0.12103333 +C 6.86120040 10.61715560 9.28013780 0.23650433 0.13549772 0.04305661 +C 9.58009840 8.37280840 7.60728140 0.19811173 -0.20518818 0.09770922 +H 10.33677860 11.17541220 12.32375540 -0.09024237 0.06039789 0.01084268 +H 11.41000980 10.05242360 13.18850640 0.03695592 -0.13559180 0.15542832 +H 12.73596080 11.95696960 12.28109580 0.00714984 -0.00463472 0.04863774 +H 12.10475420 11.62056200 10.64859100 -0.03822473 0.06876700 -0.13988181 +H 10.35579200 9.71777300 10.58867120 -0.31722269 0.28975220 -0.59280222 +H 13.05185980 9.42776160 11.09961760 -0.24590484 -0.50396075 -0.21993663 +H 8.14130740 9.00551040 9.90871440 0.00041989 -0.17892276 0.18088667 +H 7.42373720 8.50951720 7.60248560 -0.13031976 -0.08895345 -0.01398335 +H 8.24136560 9.96072340 7.01559720 -0.02185161 0.07517266 -0.08315300 +H 6.84743600 11.42811260 8.53850140 -0.02009121 0.05021686 -0.06308239 +H 5.97961580 9.99426860 9.12381740 -0.22818725 -0.16918765 -0.04564997 +H 6.77956680 11.05918520 10.28431400 -0.02137480 0.01721247 0.06058873 +H 9.66634580 7.57262940 8.36167440 -0.04035230 0.03285265 -0.01096516 +H 10.46297020 9.01574380 7.71274100 0.02309360 0.07621830 0.02104546 +H 9.63520120 7.89855600 6.62064680 -0.01982421 -0.04370325 -0.11178756 +H 9.02152960 11.41058660 9.88172360 -0.22644302 0.58309927 0.36043431 +O 10.78213860 9.34903060 11.38082380 0.32436125 -0.39252681 0.58435320 +O 13.45952400 10.23706400 11.43474740 0.23642431 0.55342136 0.22747281 +O 9.30588820 10.63791740 9.38925000 0.15275941 -0.61318244 -0.42272257 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=0.1 energy=-133.89909952 stress="0.00029018647754818123 8.454997922286496e-06 -4.778112413210418e-05 8.454997922286496e-06 0.00029267212735001856 -2.7186546997702894e-05 -4.778112413210418e-05 -2.7186546997702894e-05 0.0003246708341932136" free_energy=-133.89909952 pbc="T T T" +C 10.98031640 10.43638840 12.26758480 0.06531997 0.07171348 -0.58563921 +C 12.22716880 11.04526200 11.62384580 -0.15493037 -0.10004806 0.11276414 +C 8.46453440 10.38525860 8.75299080 -0.32491202 0.00718830 -0.13408000 +C 7.96216060 9.13586800 8.02916420 -0.15965230 0.07131581 0.42055757 +C 8.37814200 11.63373560 7.88763340 -0.01908473 -0.11718670 0.10294806 +C 7.96849980 7.88289080 8.90489100 -0.03281871 0.06222481 -0.10095699 +H 10.14068200 11.15086060 12.20415180 -0.09473501 0.09099689 0.02810047 +H 11.17577880 10.22316920 13.31546940 0.07680728 -0.09569404 0.42623198 +H 12.53678640 11.94310340 12.17172880 0.08799381 0.14486379 0.10448630 +H 11.99976680 11.36173460 10.58470260 -0.03953029 0.01993128 -0.10908993 +H 10.29741520 9.38322600 10.75133080 -0.00147739 0.03595967 -0.01344214 +H 12.92581220 9.26656420 11.43591460 -0.17703445 -0.41198708 -0.09034323 +H 7.86096160 10.53653560 9.67216380 0.01531610 -0.02945082 -0.01680273 +H 6.93691220 9.34026640 7.68308980 -0.04070794 0.02494288 -0.03805917 +H 8.58040780 8.98784280 7.13947700 0.16703091 -0.05168002 -0.24242997 +H 8.97085200 11.50814080 6.97735260 0.13524886 -0.02552052 -0.20744235 +H 7.34304460 11.84022880 7.59524640 -0.14617727 0.00159403 -0.01428067 +H 8.74685200 12.51449180 8.42574420 0.07056946 0.16657200 0.09997107 +H 7.33607420 8.00892940 9.79442140 -0.04851429 0.04194278 0.05026836 +H 8.97920340 7.64459700 9.24804960 0.17150472 -0.04207980 0.05489373 +H 7.59214340 7.01561180 8.34921960 -0.03467868 -0.07957970 -0.04409427 +H 10.29410600 10.99101460 9.19946880 0.09099120 0.14428597 0.00400018 +O 10.65353200 9.18897520 11.65242980 -0.00110183 -0.11300065 0.04884045 +O 13.31407340 10.13220200 11.63679540 0.23615927 0.34555720 0.09286856 +O 9.83207780 10.13856120 9.14508540 0.15841368 -0.16286151 0.05072978 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=0.1 energy=-133.68369607 stress="0.00037796928387185216 1.7234117413480114e-05 3.5426649760785225e-05 1.7234117413480114e-05 0.0002856352003011328 -6.769971462062668e-06 3.5426649760785225e-05 -6.769971462062668e-06 0.00030510173700819493" free_energy=-133.68369607 pbc="T T T" +C 10.89587060 10.94749380 11.88306900 0.00390148 -0.12541277 0.00924292 +C 12.26710160 11.33654900 11.38053120 0.26830031 0.00625439 -0.14702992 +C 8.12687500 9.68285020 8.14745260 0.05001302 -0.06165841 -0.16253425 +C 9.39298840 8.94238620 8.57228740 -0.21678639 0.26553062 0.21057674 +C 8.30737520 10.44376180 6.83332740 -0.16073987 0.26360599 0.39181867 +C 9.19422100 8.06950600 9.80154740 -0.03436921 -0.13322062 0.10648562 +H 10.33718980 11.83034760 12.21607460 -0.13370075 0.23973514 0.07857225 +H 11.33437540 10.40465860 13.73068240 -0.00708828 0.00435892 -0.00228616 +H 12.81783960 11.89153860 12.16932720 -0.00070676 0.00224093 0.03454256 +H 12.18213980 12.00682200 10.50836460 -0.01147078 -0.04181888 0.01774680 +H 10.32001860 10.46357960 11.08812360 -0.08150115 -0.06222860 -0.11928321 +H 12.83800500 9.50533420 11.61923040 -0.11305388 -0.41852483 0.39366083 +H 7.31611400 8.93603560 8.02050900 -0.03809733 -0.01148204 0.01478578 +H 9.73556280 8.33778320 7.73176440 0.10929949 -0.19964589 -0.29909131 +H 10.17639400 9.69227880 8.75908540 0.09775115 0.08031243 0.00878090 +H 9.11492420 11.18285700 6.93539780 0.04422311 0.01943064 -0.01822964 +H 8.54925540 9.76708540 6.01469540 0.08221450 -0.23544156 -0.25771483 +H 7.38468160 10.98456540 6.56436560 0.02134903 -0.02186759 -0.01196890 +H 8.46915400 7.26547120 9.60666600 -0.04366067 -0.03937687 -0.03760410 +H 8.81488080 8.64905240 10.65078220 -0.03328367 0.09018922 0.05987217 +H 10.13176160 7.59741440 10.11783980 0.11729250 -0.04048835 0.00374055 +H 6.95077100 11.01770320 8.99935640 -0.23849397 0.13533826 -0.06597551 +O 10.99659320 9.96647020 12.92841980 0.00760889 -0.11014112 0.11901611 +O 13.01774980 10.19118220 10.96348160 0.03966502 0.50959282 -0.39544066 +O 7.78098920 10.57583660 9.22627900 0.27133418 -0.11528182 0.06831657 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=0.1 energy=-133.69543584 stress="0.0002812605015887647 3.40802813442227e-05 -3.2931150857547205e-05 3.40802813442227e-05 0.0003165453754697555 6.788000685323695e-05 -3.2931150857547205e-05 6.788000685323695e-05 0.00026313613276262335" free_energy=-133.69543584 pbc="T T T" +C 11.15099400 10.55572460 12.38509300 -0.18366072 -0.10479093 0.01734163 +C 12.31239620 11.05345340 11.54577220 0.27351949 -0.01119634 0.62147243 +C 8.62115160 10.30708700 8.24603200 0.29673756 0.01278319 0.10065681 +C 8.94919880 9.02349460 9.01030380 -0.47725782 -0.04343845 -0.16863465 +C 9.21136900 11.54018080 8.93139200 -0.18013462 -0.15014392 -0.15645302 +C 8.43816460 7.75046320 8.33014780 -0.01006282 0.29767318 0.02496194 +H 10.27518320 11.21973960 12.27716380 -0.03150810 0.05454105 -0.03236134 +H 11.42586100 10.52736020 13.44796260 0.08151223 0.02383962 0.05410318 +H 12.62178980 12.05432220 11.89379000 -0.00581365 -0.03601111 -0.04735883 +H 12.00489360 11.13990480 10.50170820 -0.12362033 0.02804322 -0.52531894 +H 10.33054020 9.19815400 11.21114440 -0.17276048 -0.00133513 -0.28327027 +H 13.09728140 9.28909640 11.65560780 -0.11069534 -0.30977716 -0.00877996 +H 9.05339200 10.21819840 7.22877780 -0.00079742 0.00863277 -0.05835875 +H 10.03482140 8.96837580 9.13103080 0.33255297 0.00809679 0.00987687 +H 8.49609060 9.11235280 10.01134820 -0.02967749 0.00533995 0.11653018 +H 8.81582540 11.63290660 9.94857040 -0.06887223 0.02708209 0.17071922 +H 10.30208380 11.48184320 8.98046540 0.23510761 -0.04134783 0.00382941 +H 8.96032140 12.45336120 8.38032920 -0.05976541 0.15900865 -0.07462260 +H 8.88954580 7.63276180 7.33920900 0.08341531 -0.02678832 -0.17181799 +H 7.35135200 7.79162040 8.19884180 -0.08831470 0.01155694 0.00988248 +H 8.68151820 6.86343880 8.91687540 0.05985015 -0.21678263 0.15217717 +H 6.96640200 11.18892140 7.66654720 -0.17378207 0.59537491 -0.36135634 +O 10.81523740 9.19635440 12.04988460 0.19080396 0.00222863 0.26511203 +O 13.44664520 10.19482740 11.67692780 0.09940546 0.34484505 -0.05924350 +O 7.19304740 10.39453380 8.15373340 0.06381846 -0.63743423 0.40091282 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=0.1 energy=-133.6991619 stress="0.00022094295685281293 -5.378501900556506e-06 -6.169928378473067e-05 -5.378501900556506e-06 0.000257663034549755 -1.8293551172507536e-05 -6.169928378473067e-05 -1.8293551172507536e-05 0.0003370132187613557" free_energy=-133.6991619 pbc="T T T" +C 11.45043160 10.19841380 12.48317840 -0.15951815 -0.12250660 0.11877034 +C 12.35710880 10.99324040 11.56958060 0.12471955 -0.15316685 0.13819257 +C 8.37791560 9.37539140 8.28044340 0.17310779 0.09175870 0.00300827 +C 9.10484080 10.56196180 8.91420920 0.16201226 -0.12077631 -0.17109295 +C 8.98431220 8.96535260 6.94088320 -0.18786316 0.24489332 0.15920090 +C 8.53710340 10.98617320 10.26121580 -0.25867879 -0.25370458 -0.18986469 +H 10.56370460 10.78926440 12.76894320 -0.05473650 0.07022099 0.00679884 +H 11.98165220 9.91281500 13.40129200 0.07743536 0.01033058 0.03919017 +H 12.70130080 11.90081300 12.07639860 0.06949143 0.19269378 0.10251008 +H 11.79916580 11.30184560 10.67420060 -0.17529654 0.10175033 -0.28632385 +H 10.41165540 9.15100000 11.17994560 -0.08205482 0.02003781 -0.08253644 +H 13.21074900 9.34265740 11.02957640 -0.07835620 -0.21065603 -0.05043081 +H 8.43340800 8.51728840 8.98032220 0.02048145 -0.08053185 0.06563179 +H 10.17270040 10.29173340 9.00254380 -0.00891762 0.00089524 0.02441762 +H 9.06472840 11.40349960 8.20497600 -0.01825546 0.06024896 -0.04263752 +H 8.93117720 9.79783520 6.22824140 -0.00456883 0.09382689 -0.05894477 +H 10.02761560 8.67266360 7.05639560 0.34178530 -0.09815345 0.04648397 +H 8.44735720 8.11558060 6.51323040 -0.14699237 -0.23080187 -0.11154261 +H 8.51517400 10.14402740 10.96566500 0.02402808 -0.11682369 0.16105719 +H 7.49892920 11.31882120 10.15241320 -0.07719389 0.06480702 -0.01039630 +H 9.11443920 11.79297120 10.70525480 0.21431654 0.29864863 0.16713276 +H 6.51939440 9.05918820 7.70429140 -0.07399855 -0.11426141 -0.06601103 +O 11.06496680 8.95331560 11.87305260 0.07478392 -0.05625381 0.01906700 +O 13.51539360 10.24817440 11.21210320 0.20663076 0.14536304 -0.01194598 +O 7.01007160 9.77549980 8.13741380 -0.16236156 0.16216117 0.03026545 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=0.1 energy=-133.93775104 stress="0.00022768095306362367 5.768699205824787e-05 -6.414822727139872e-05 5.768699205824787e-05 0.0003470235008936663 4.120781013957984e-05 -6.414822727139872e-05 4.120781013957984e-05 0.00026801453374446845" free_energy=-133.93775104 pbc="T T T" +C 10.97031920 10.55245380 12.38167240 -0.18700121 -0.09010148 -0.54107652 +C 12.07482540 11.04110000 11.44521440 -0.15465917 -0.02293772 0.19972485 +C 8.93845820 9.21275480 8.60955200 -0.02305589 -0.11544978 -0.06512847 +C 8.63504800 10.47389960 7.80741140 0.04591807 0.17578998 -0.04817108 +C 8.18539880 7.98727720 8.10179740 -0.01784692 0.44020111 -0.20471777 +C 9.45066220 11.69208840 8.24059500 -0.16057149 -0.15228917 -0.06185639 +H 10.10201820 11.23612040 12.33776760 0.00872760 0.02915890 0.02286226 +H 11.34018180 10.52408380 13.40752180 0.11022950 -0.06181561 0.30862706 +H 12.46938200 12.00617900 11.79668240 0.07224217 0.05000088 0.02441777 +H 11.66145020 11.19772940 10.43277220 -0.06145526 -0.01001489 -0.13512685 +H 9.93107180 9.24600520 11.32493580 -0.54589432 0.08575847 -0.57934051 +H 12.72980040 9.23906760 11.42705520 -0.21450948 -0.46509899 0.00150088 +H 10.02185700 9.01752420 8.56981480 0.06823880 -0.00863389 0.03448577 +H 8.81558240 10.26405060 6.74085720 0.02364108 -0.05241202 -0.03399240 +H 7.55760860 10.69210440 7.88991740 -0.11790303 0.00395668 0.01904057 +H 7.10095820 8.16701120 8.12397480 -0.11631966 0.00820898 0.01664621 +H 8.45796660 7.76652100 7.06116020 0.03261524 -0.01772291 -0.05679650 +H 8.40602620 7.11858440 8.71161640 0.10596913 -0.38067234 0.26398802 +H 10.52086980 11.50523540 8.12597920 0.27820728 -0.05036093 -0.03711370 +H 9.27021120 11.93171600 9.29089960 -0.04366488 0.04731440 0.22116632 +H 9.20317500 12.57597820 7.64492180 -0.06528850 0.11438652 -0.10483367 +H 7.73046720 9.49005820 10.15733980 -0.51775293 0.02833479 0.07792445 +O 10.58596360 9.21028380 12.03714560 0.66017605 0.05252684 0.73569357 +O 13.15189020 10.11088160 11.41602940 0.30747065 0.42100592 -0.01782743 +O 8.68192000 9.42027640 10.01916820 0.51248717 -0.02913375 -0.04009645 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=0.1 energy=-133.89584609 stress="0.0002896649308041133 9.479541021149321e-05 -2.8363701860353598e-05 9.479541021149321e-05 0.0002454320983685646 1.4683312497877638e-05 -2.8363701860353598e-05 1.4683312497877638e-05 0.00026866985475363145" free_energy=-133.89584609 pbc="T T T" +C 11.03562140 10.65827760 12.29455680 0.03374376 -0.04093138 -0.44256080 +C 12.15363640 11.17292320 11.39276800 0.08171037 -0.07358508 0.56290283 +C 8.80468640 9.36699520 8.22022340 0.04920061 -0.33260793 0.00120458 +C 7.90412920 10.54932420 8.50616040 -0.04627561 0.15870876 0.16503407 +C 8.09728800 8.26322120 7.43742880 0.10915900 -0.00441511 0.61629760 +C 8.60690540 11.72865380 9.16779140 0.04959226 -0.03971347 0.11028804 +H 10.18367080 11.35333540 12.27523700 -0.19564655 0.15631102 -0.00263949 +H 11.39033660 10.58398500 13.32206160 0.15226729 -0.01494021 0.34210165 +H 12.51197980 12.14817300 11.75646400 0.00862591 0.06672687 -0.01661042 +H 11.77970260 11.30297160 10.37184980 -0.17043587 0.05430336 -0.40944536 +H 10.13468540 9.37757240 11.07354560 -0.01555408 0.01163601 -0.00953500 +H 12.88770000 9.38683660 11.39975580 -0.05083000 -0.08478093 0.00281688 +H 9.67880600 9.71461120 7.64424460 0.15308235 0.07074691 -0.07992618 +H 7.46417580 10.87099340 7.55581160 -0.07357661 0.05191084 -0.21478718 +H 7.06893920 10.20680580 9.13340920 -0.09658008 -0.07083698 0.08036818 +H 7.22512900 7.90382200 8.00065940 -0.07338941 -0.01146731 0.00723325 +H 7.76763320 8.62358840 6.47096780 -0.16876688 0.19955860 -0.49308865 +H 8.76404900 7.41132020 7.26710760 0.14330289 -0.15124077 -0.04907902 +H 9.44945200 12.08192240 8.56310100 0.14875187 0.04444407 -0.12556620 +H 9.00302140 11.45923800 10.15448920 0.01154195 -0.04076233 0.07113255 +H 7.92834080 12.57653620 9.30998300 -0.12607308 0.07723959 0.00275788 +H 9.73891820 8.02562720 9.34009880 0.31493758 -0.57774983 -0.13559525 +O 10.64587140 9.33634620 11.91492260 -0.00514903 -0.07073303 0.00619202 +O 13.26912100 10.28544500 11.41523060 0.14314974 0.00850213 -0.04657197 +O 9.27611320 8.85266780 9.49731280 -0.37678837 0.61367617 0.05707599 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=0.1 energy=-133.90151449 stress="0.000306269142633591 5.221798203385693e-05 4.731588204186084e-06 5.221798203385693e-05 0.0002781116103026836 1.1363978080586906e-06 4.731588204186084e-06 1.1363978080586906e-06 0.00028616382491654943" free_energy=-133.90151449 pbc="T T T" +C 10.91097820 10.42148460 12.12712180 0.10044797 0.15831766 0.08604245 +C 12.16999340 11.06246260 11.54205080 -0.36265334 0.21346892 0.16942701 +C 8.64098600 10.33379500 8.97227320 -0.07889198 -0.09431091 -0.05297748 +C 7.69514940 9.40663980 8.20546360 0.13945113 0.23218323 0.16419325 +C 8.67389360 11.75081740 8.42187900 -0.16750645 -0.04894136 0.51644088 +C 7.66147540 7.98740740 8.75038520 -0.04227708 -0.07354972 -0.08877853 +H 10.03705780 11.08537160 11.97098900 0.00176398 0.01713116 -0.01785686 +H 11.03927720 10.27804160 13.21175540 -0.00257368 -0.00045444 0.00551824 +H 12.40474000 11.99822780 12.07281300 0.02387357 0.04014305 0.04994794 +H 11.98264960 11.33021140 10.48593180 -0.02906760 0.03947557 -0.23867273 +H 10.45857060 9.23861600 10.62856640 -0.04287282 0.01557319 -0.16469801 +H 12.92775980 9.30664680 11.52369880 -0.08008484 -0.30840021 -0.04670974 +H 8.32946500 10.35116320 10.03429980 -0.02219525 0.04615365 0.00866780 +H 6.69442500 9.85524280 8.24385600 -0.20033437 0.06081145 0.01404997 +H 7.99871420 9.41162080 7.15207060 0.07104500 -0.04164758 -0.23328381 +H 8.98594420 11.75683360 7.38021600 0.12752713 -0.00302572 -0.44056261 +H 7.67666340 12.20684340 8.48459600 -0.04426369 0.02589667 -0.03207324 +H 9.35781640 12.38277120 9.00863040 0.04016069 0.02202854 -0.00350522 +H 7.35101540 7.97316500 9.80243660 -0.03993916 -0.01014068 0.12655610 +H 8.65074840 7.52089380 8.68620900 0.09432024 -0.05332348 0.00657673 +H 6.95593360 7.36541600 8.18132480 -0.00808382 -0.01779234 0.00979912 +H 10.59974880 10.40761980 8.63355160 0.21512703 0.22886724 -0.11990269 +O 10.70252400 9.12642620 11.57749200 0.01091710 -0.20528370 0.08368081 +O 13.28303500 10.20337360 11.65338360 0.38864419 0.02538851 0.07938385 +O 9.97135680 9.74636860 8.95247280 -0.09253394 -0.26856871 0.11873678 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=0.1 energy=-67.88342826 stress="0.00021053742491359664 5.557785505292027e-05 -5.373889425312478e-05 5.557785505292027e-05 0.00020945630191035678 -7.513715931012042e-07 -5.373889425312478e-05 -7.513715931012042e-07 0.00026809748964226057" free_energy=-67.88342826 pbc="T T T" +C 8.87513380 10.50649360 10.59338500 -0.17746177 -0.14209760 0.13185027 +C 10.19021040 11.26053640 10.59901760 -0.02156120 0.08973086 -0.12881521 +H 8.19833400 10.90418740 9.82052580 -0.07347781 0.10858536 -0.12934988 +H 8.37040940 10.60169940 11.56841180 0.03754236 0.03707803 0.00544805 +H 10.02854520 12.30834580 10.88785440 -0.00827741 0.11689360 0.02688109 +H 10.62191360 11.25291240 9.57771180 0.02679715 0.00118599 -0.02903197 +H 9.45870180 8.96606880 9.51005740 0.00122346 0.00941858 0.00486785 +H 10.91841260 9.72900080 11.49973700 -0.02375714 -0.18334135 0.01142602 +H 11.21699480 8.39047740 7.98919940 0.66944659 -0.36475023 0.06387138 +H 9.95217800 8.47839800 7.11730520 -0.05715138 -0.06812859 -0.11282100 +O 9.09681620 9.10311000 10.41620340 0.05081144 -0.10241435 -0.01874652 +O 11.09501320 10.68790820 11.53318900 0.18603928 0.09700594 0.15686292 +O 10.38288080 8.85381300 7.90094220 -0.61017357 0.40083375 0.01755698 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=0.1 energy=-67.94970598 stress="0.00029341007969849913 1.9569359328401952e-05 -6.604459123062496e-06 1.9569359328401952e-05 0.00022014644666571334 -3.752880251740096e-05 -6.604459123062496e-06 -3.752880251740096e-05 0.00024257311893987162" free_energy=-67.94970598 pbc="T T T" +C 8.86733760 10.46171400 10.89515240 -0.00366265 -0.05652327 -0.00350691 +C 10.07044240 11.17831600 10.29020380 -0.12116596 -0.11075363 -0.08479698 +H 7.95041440 11.04180620 10.68565500 -0.03197680 0.04656599 -0.03368436 +H 8.97137880 10.38844880 11.98851980 0.01617799 0.00720549 0.05673008 +H 10.29636960 12.08493800 10.86119560 0.04484672 0.21628065 0.14000036 +H 9.85535180 11.47435100 9.25067440 -0.01758082 0.01895204 -0.06190687 +H 8.92212880 9.09419780 9.46753000 0.05226692 -0.02119938 -0.31489533 +H 10.95088560 9.48625680 10.68036900 -0.04562725 -0.17796771 0.10170806 +H 10.59832320 8.50374660 7.43664780 0.09957388 -0.21830708 -0.13504179 +H 10.87667080 9.56242080 8.54618480 0.11309127 0.05498696 0.10620374 +O 8.76458140 9.11339160 10.43320100 -0.03898880 -0.01130795 0.29008555 +O 11.23298200 10.32772680 10.27565500 0.17239140 0.09463160 -0.08905446 +O 10.19537700 9.24143640 7.91279820 -0.23934590 0.15743629 0.02815891 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=0.1 energy=-67.87533748 stress="0.0002644387856492682 -1.7549432213010608e-05 1.535498626095044e-06 -1.7549432213010608e-05 0.00020074923440051239 -8.075114710848738e-06 1.535498626095044e-06 -8.075114710848738e-06 0.0002500927955120989" free_energy=-67.87533748 pbc="T T T" +C 8.91313180 10.47498960 10.76921380 -0.18164340 -0.21215990 0.04395507 +C 10.17957000 11.23708280 10.42078740 -0.15850034 -0.02490440 0.01402299 +H 8.02194980 11.00509320 10.38307240 0.01902417 0.02808696 -0.05957037 +H 8.80320840 10.38973220 11.86021980 0.02573049 0.01597413 0.05808062 +H 10.19316560 12.20046540 10.94515680 0.06332657 0.14417856 0.12420958 +H 10.18032040 11.46168300 9.34042280 0.04684293 0.03135098 -0.23595541 +H 9.17515600 9.13965580 9.33090540 0.05685643 0.00136615 -0.20871604 +H 11.06254620 9.56746120 10.76426760 -0.11306781 -0.43132520 -0.00283259 +H 10.61227880 8.17522720 7.68901160 0.03539566 -0.12803476 -0.02873387 +H 10.94439340 9.66807140 7.82730980 0.24158027 0.20320800 0.06153693 +O 8.97475460 9.12272820 10.29124380 -0.03662206 0.09035573 0.24150360 +O 11.34011340 10.49745060 10.78338720 0.27926562 0.36763169 0.05101779 +O 10.20249840 9.05484940 7.72161580 -0.27818853 -0.08572794 -0.05851831 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=0.1 energy=-67.84910414 stress="0.0002610210725651353 3.5723271240483704e-05 -2.5821747404691626e-05 3.5723271240483704e-05 0.0002149310229155979 4.145851283663919e-05 -2.5821747404691626e-05 4.145851283663919e-05 0.00022478693380269802" free_energy=-67.84910414 pbc="T T T" +C 8.83277540 10.54998000 10.87186840 0.26128383 -0.11476229 -0.08203769 +C 10.12594980 11.26966800 10.50549320 -0.19487144 -0.32130724 -0.15858863 +H 7.97019680 11.09369560 10.46652600 -0.23707232 0.12987631 -0.13936596 +H 8.73038960 10.50447940 11.96093960 -0.04089761 0.00005498 0.20333685 +H 10.15502960 12.26039180 10.96139740 0.00304568 0.32792655 0.15142414 +H 10.17131260 11.40052780 9.40653360 -0.00069716 0.03511310 -0.09598111 +H 9.03542420 9.16516360 9.46771780 0.02236281 -0.00957376 -0.08938959 +H 10.98811180 9.60601000 10.96937620 -0.07229823 -0.12729045 -0.00383244 +H 10.43099020 9.40881600 7.25583080 0.11692232 0.37249006 -0.36054446 +H 10.92635180 8.45235260 8.34052440 0.15987104 -0.08271284 0.10157570 +O 8.86086700 9.18551660 10.43422220 -0.01028805 0.02675759 0.10616707 +O 11.26093380 10.54291140 10.95911680 0.27075243 0.03679402 0.11707053 +O 10.12152660 8.75702600 7.89345820 -0.27811329 -0.27336604 0.25016557 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=0.1 energy=-67.8625538 stress="0.0002827520599906135 2.1458414480441783e-05 -1.9868227751385747e-05 2.1458414480441783e-05 0.00020245533843705433 2.202364554688177e-05 -1.9868227751385747e-05 2.202364554688177e-05 0.0002631601188821941" free_energy=-67.8625538 pbc="T T T" +C 8.90294780 10.47493560 10.77595840 0.59030082 -0.25020277 0.19982537 +C 10.16810560 11.26574120 10.43967360 -0.08293423 -0.11547018 0.48430249 +H 8.02994700 10.96305140 10.34248860 -0.42053735 0.20810691 -0.21488371 +H 8.77105380 10.41935440 11.86748620 -0.01564733 0.03975650 0.00591193 +H 10.14768340 12.24567180 10.94096220 -0.00259820 0.05570783 0.00096937 +H 10.20863180 11.44526620 9.35919320 0.03490275 0.06695035 -0.44073559 +H 9.20559080 9.10552460 9.37370000 0.00711367 -0.01663941 -0.02310880 +H 11.11313320 9.63112800 10.83148300 -0.03599300 -0.14611732 -0.00282706 +H 10.74024940 9.52182480 7.52427240 0.34002953 0.34829334 -0.07460354 +H 10.59551820 8.02433820 7.81959040 0.17725398 -0.29508615 0.02580124 +O 9.03274920 9.11500620 10.34370520 -0.05609720 0.00953071 0.01463769 +O 11.34359420 10.57926640 10.87744400 -0.02102961 0.14739668 -0.02735403 +O 10.08524060 8.83618180 7.69778020 -0.51476382 -0.05222648 0.05206463 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=0.1 energy=-67.92502597 stress="0.0003086941436912522 -2.0158514099321452e-05 3.232809624580436e-05 -2.0158514099321452e-05 0.0002355669562894673 1.5880664884059705e-05 3.232809624580436e-05 1.5880664884059705e-05 0.0001758010860621341" free_energy=-67.92502597 pbc="T T T" +C 8.84204680 10.47735380 10.74343680 0.10164412 0.01552108 0.02914164 +C 10.17101020 11.14062900 10.39292660 -0.04296350 -0.52430227 -0.25473757 +H 8.03518840 11.16498060 10.43367620 -0.12376388 0.11747556 -0.04401767 +H 8.76053220 10.36306320 11.83686300 -0.00097332 0.00001081 0.09040484 +H 10.30648980 12.02861300 11.01144120 0.08610179 0.35848958 0.25635942 +H 10.17551140 11.45239980 9.33763020 0.02109430 0.02280423 -0.04547141 +H 9.10372320 9.11603400 9.32237680 0.06345765 0.00354187 -0.12717104 +H 11.08575700 9.60071540 11.22149920 -0.11967158 -0.32620589 0.36514333 +H 10.99638380 9.12967920 7.38318760 0.19094471 0.19528973 -0.50846801 +H 11.16929720 9.26325180 8.92819520 0.06377835 0.04802354 0.10420260 +O 8.67026580 9.17986840 10.20140160 -0.05980093 -0.09572986 0.06934894 +O 11.30011160 10.24566380 10.53578120 0.08304057 0.42187948 -0.36170443 +O 10.65254280 8.81088460 8.22108640 -0.26288828 -0.23679787 0.42696936 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=0.1 energy=-67.9424755 stress="0.0002811384363947898 3.883971292061935e-05 -1.5146444958036427e-05 3.883971292061935e-05 0.0001275525290700834 -7.818468224648807e-05 -1.5146444958036427e-05 -7.818468224648807e-05 0.0002204368952928863" free_energy=-67.9424755 pbc="T T T" +C 8.84851920 10.56526360 10.87226260 0.23765013 0.26101677 -0.05947359 +C 10.16268320 11.14285320 10.34870980 -0.02929623 -0.04951812 -0.04238317 +H 8.02925060 11.23266900 10.56988560 -0.20768011 0.16826202 -0.06986028 +H 8.86102500 10.53252520 11.96585860 0.00263358 -0.00530778 0.28398883 +H 10.43636960 12.04293480 10.91733660 0.01567078 0.10289785 0.08972632 +H 10.06183380 11.42914820 9.28967700 -0.01824031 0.01915616 -0.05206836 +H 8.86154680 9.15524480 9.49446820 0.03148751 0.00215278 -0.09379763 +H 10.86239000 9.39813560 10.88657820 -0.01246812 -0.03149226 0.02501789 +H 10.53791300 8.38565580 7.59516160 0.22436070 -0.63603324 -0.36657892 +H 10.88241940 9.41348600 8.69836820 0.16441738 0.09410785 0.20049277 +O 8.63984600 9.23270480 10.44994720 -0.08730855 -0.43085694 -0.06256506 +O 11.23554980 10.18148200 10.43498560 0.08426002 -0.02224351 -0.02540118 +O 10.20969260 9.17616160 8.02344100 -0.40548679 0.52785843 0.17290238 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=0.1 energy=-67.94713088 stress="0.00028734136051125685 -9.090932804104491e-06 -2.2799976934977383e-05 -9.090932804104491e-06 0.00022511777123542458 -1.4428271951975797e-05 -2.2799976934977383e-05 -1.4428271951975797e-05 0.0002289872572331072" free_energy=-67.94713088 pbc="T T T" +C 8.90663080 10.45982600 10.79853920 0.05959875 0.06166972 -0.31742039 +C 10.17786300 11.14315680 10.30006140 0.13495782 0.03404114 0.03259841 +H 8.04123520 11.09009160 10.53108960 -0.09950675 0.09053461 -0.00249251 +H 8.92684260 10.36527060 11.88561400 0.00702587 -0.03408485 0.35408076 +H 10.41775360 12.00781440 10.94329120 -0.00318236 -0.00326360 0.00547859 +H 10.04755560 11.51373040 9.27150040 -0.03161928 0.00416258 -0.05078934 +H 8.98820060 9.12480000 9.33655080 0.02073621 0.04170560 -0.03150877 +H 11.00083100 9.42262980 10.72459460 -0.09470751 -0.29075824 0.15265483 +H 10.92419200 9.54253900 8.52370840 0.34151932 0.12475979 0.34695942 +H 10.59064300 8.53679120 7.38558900 0.03029276 -0.09733880 -0.06947325 +O 8.77393920 9.13503660 10.29914160 -0.04915908 -0.20437465 0.00267334 +O 11.30336880 10.23289560 10.28186840 0.06324867 0.30968039 -0.13382564 +O 10.24655960 9.30938580 7.85906040 -0.37920444 -0.03673370 -0.28893544 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=0.1 energy=-67.75033894 stress="0.00026836954454203957 -4.655225836634553e-05 -3.20018900128492e-05 -4.655225836634553e-05 0.00022418399153811944 -2.3304996162879974e-05 -3.20018900128492e-05 -2.3304996162879974e-05 0.00025801275878909645" free_energy=-67.75033894 pbc="T T T" +C 8.90088260 10.51897600 10.82561840 -0.19340332 -0.05035987 0.07391242 +C 10.17058180 11.21791020 10.39456000 0.14167346 -0.10044442 0.55684614 +H 8.01248700 11.10099560 10.52958020 -0.01444794 0.05043968 -0.00695323 +H 8.87778540 10.39210760 11.92079460 0.05693831 0.04000279 -0.03825399 +H 10.21875580 12.21619220 10.85453380 0.01515890 0.06442138 0.00186566 +H 10.17665600 11.33541700 9.30815520 0.02861507 0.04979375 -0.44425203 +H 8.36371420 9.21490880 9.43691860 -0.14649030 0.03065330 -0.25497212 +H 11.12545100 9.55858400 10.80300760 -0.08030322 -0.35421050 -0.02454564 +H 11.61527120 9.47273120 7.97763700 0.38409529 0.22336993 0.06468282 +H 10.42729800 8.87195280 8.73280560 -0.03502575 -0.02539519 0.04187799 +O 8.84178980 9.18406760 10.27772100 0.15992735 -0.14176590 0.17622999 +O 11.33599940 10.50325900 10.83638520 0.04856805 0.44287837 -0.05714964 +O 10.79941060 8.97808940 7.83668500 -0.36530591 -0.22938332 -0.08928837 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=0.1 energy=-67.93223244 stress="0.0002759745050949629 1.7795915649900862e-06 -1.374793497423627e-05 1.7795915649900862e-06 0.00023027849439956078 -1.1237275445331477e-05 -1.374793497423627e-05 -1.1237275445331477e-05 0.0002812411029784014" free_energy=-67.93223244 pbc="T T T" +C 8.84912120 10.51299180 10.92461300 0.18779429 -0.10597874 0.14180837 +C 10.11161400 11.17082420 10.38738100 0.06141067 0.08343323 -0.09855452 +H 7.97345600 11.09894900 10.61443980 -0.21165776 0.14403319 -0.07261183 +H 8.86943120 10.48901220 12.02637100 -0.02071733 0.02079629 0.01501344 +H 10.32067580 12.10475300 10.92929820 -0.00110548 0.09529935 0.07220736 +H 9.98474860 11.42030680 9.32020740 -0.02794109 0.01935290 -0.04397059 +H 8.96386160 9.07928000 9.56352620 0.01071304 0.00330436 -0.11225563 +H 10.91731540 9.47187020 10.90311760 -0.00983027 -0.05207282 0.03200349 +H 10.69113960 9.19550340 7.26958340 0.00446038 0.01486578 -0.03610580 +H 11.04646840 9.43123760 8.77809580 0.11929700 0.09575610 0.10691760 +O 8.75904840 9.15015540 10.52093080 -0.06275663 -0.16998536 0.06112111 +O 11.25163080 10.29863040 10.49911620 0.09738049 -0.02869442 0.00966218 +O 10.42517700 8.96778440 8.17448040 -0.14704731 -0.12010986 -0.07523519 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=0.1 energy=-109.43943422 stress="0.000406092625215768 8.706583792887163e-05 -4.268716639108757e-05 8.706583792887163e-05 0.0003237016089655826 4.791934859320599e-05 -4.268716639108757e-05 4.791934859320599e-05 0.0003684666486427862" free_energy=-109.43943422 pbc="T T T" +C 7.81073100 10.74510200 12.21570560 0.52521422 -0.16066917 0.11264174 +C 9.10684320 11.53614960 12.07430140 -0.18011507 -0.18554316 -0.02642571 +C 10.63785360 9.98631460 9.09461000 -0.21883176 -0.14676083 -0.18169437 +C 11.86762680 10.80832600 9.39579200 0.02481244 0.16796630 0.10814225 +H 6.96680080 11.31230800 11.82457200 -0.36955524 0.23276938 -0.16288693 +H 7.62931960 10.51933120 13.27155380 -0.05595350 -0.00032895 0.18144732 +H 9.05522620 12.45348220 12.66840100 -0.01935327 0.21551571 0.12823284 +H 9.24322620 11.83058200 11.01823380 0.00616025 0.06786520 -0.19528470 +H 7.81159280 9.57510840 10.62247540 -0.01784995 0.00033800 -0.07807628 +H 10.04860580 9.85741420 12.31861540 -0.02081484 -0.02062844 -0.01644234 +H 9.77673220 10.60879820 8.82676400 -0.02414968 0.05042682 -0.02502428 +H 10.38088720 9.30986580 9.91178120 -0.01042864 -0.10153959 0.16519820 +H 12.73028180 10.16357440 9.56814020 0.20643596 -0.15929659 0.04928933 +H 12.09330900 11.49617240 8.57638020 0.02726525 0.10322223 -0.12589892 +H 11.69275560 11.38655940 10.31267940 -0.01099844 0.01526707 0.03088015 +N 10.88476880 9.09384160 7.89725100 -0.12336913 0.47125941 0.00492821 +O 7.93331040 9.46048500 11.58041220 -0.00604352 -0.08348137 -0.00463190 +O 10.23008740 10.79394480 12.53195320 0.10473891 -0.05139700 0.06324085 +O 10.58622100 9.54923800 6.78395540 -0.03083885 0.01889066 -0.11049182 +O 11.40315240 7.99754580 8.11071800 0.19367486 -0.43387567 0.08285639 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=0.1 energy=-109.60460259 stress="0.0003426157783565132 -2.3973792590245743e-05 5.219115602763388e-05 -2.3973792590245743e-05 0.0003910214778238262 -1.1197504549181348e-05 5.219115602763388e-05 -1.1197504549181348e-05 0.000408556192558318" free_energy=-109.60460259 pbc="T T T" +C 8.25102880 10.64949280 11.81072960 0.14360247 0.22250761 -0.35453909 +C 9.57107860 11.40809420 11.85995300 -0.04429132 -0.11011033 -0.03401185 +C 10.54957320 8.51938440 8.03680580 -0.16632901 -0.02839007 0.35464559 +C 11.42091320 8.04230840 9.19146820 -0.12390988 0.12825066 -0.05429462 +H 7.44978140 11.30555740 11.42728140 -0.04372872 0.03460911 0.00855044 +H 7.97889460 10.31073960 12.80795540 -0.10834880 -0.11656186 0.39273123 +H 9.49057160 12.25785760 12.55034660 0.00039153 0.10792142 0.07872249 +H 9.81531860 11.80632520 10.85574500 -0.01123499 0.01020618 -0.05465108 +H 8.41394320 9.72732000 10.07847640 0.01736025 0.06590033 -0.15578325 +H 10.46434300 9.69556080 11.94863820 -0.02710864 -0.11219609 -0.04922988 +H 9.56215040 8.04512500 8.03213040 0.00036910 -0.01725505 -0.03259838 +H 11.04447900 8.38731840 7.07466040 0.12571831 -0.02217377 -0.23468052 +H 12.35555360 8.60750840 9.22818360 0.13517464 0.08081241 0.01372874 +H 10.89723840 8.14009420 10.15053700 -0.05433925 0.02589382 0.02421794 +H 11.65857200 6.98747020 9.04041780 0.04555906 -0.22215388 -0.02692086 +N 10.29383640 10.00477740 8.15138000 -0.04966384 -0.33972456 -0.06873020 +O 8.37032980 9.46142720 11.01744280 0.00864426 -0.20290749 0.09130440 +O 10.62743700 10.57388900 12.33849380 0.06600844 0.07919526 0.07424144 +O 9.13435420 10.38190000 8.38499460 -0.42663779 0.06266990 0.10908879 +O 11.25262720 10.75434980 8.01063880 0.51276420 0.35350639 -0.08179133 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=0.1 energy=-109.38256973 stress="0.00042245997177391847 -8.218095201904472e-06 -1.9546908620076154e-05 -8.218095201904472e-06 0.00022767771372038737 1.576112750128079e-05 -1.9546908620076154e-05 1.576112750128079e-05 0.00038501592270893785" free_energy=-109.38256973 pbc="T T T" +C 8.01263640 10.68972440 11.99573440 0.05941750 0.18288504 -0.11439132 +C 9.34382600 11.37065880 11.70776200 -0.17676792 -0.04225059 0.05369780 +C 9.95114700 9.45018820 8.20456040 0.00717666 -0.04103449 -0.22845024 +C 10.15790520 9.71546940 6.72149400 -0.17465216 -0.04613353 0.15529016 +H 7.17470720 11.33001440 11.66637000 -0.04408186 0.01303489 -0.01552346 +H 7.91538500 10.52377940 13.07272160 -0.01336585 -0.03763493 0.20749068 +H 9.37920020 12.34619720 12.21301500 -0.02067076 0.09489188 0.03378249 +H 9.44223700 11.56199180 10.62075280 -0.00308541 0.02981648 -0.12468675 +H 7.67940920 9.48778960 10.47488620 -0.11865608 0.03399454 -0.40165936 +H 10.35768560 9.71475880 11.86224620 -0.01835041 -0.23062209 -0.08902397 +H 9.58204240 8.44304020 8.42082720 0.02999519 -0.04920287 0.02046873 +H 9.27908220 10.19086660 8.64713900 -0.11552817 0.15091039 0.09742872 +H 10.55805120 10.71884300 6.56103440 0.05365267 0.15000912 -0.03307652 +H 10.84373420 8.98445660 6.28926400 0.15885068 -0.14827914 -0.10632698 +H 9.19566400 9.62820240 6.19848320 -0.01995728 0.01588004 0.00870894 +N 11.24681100 9.60168780 8.97340140 -0.55822103 -0.73875560 0.01195550 +O 7.94829400 9.38772500 11.39556040 0.10508578 -0.16689040 0.32368744 +O 10.44011620 10.62296620 12.19771520 0.22174437 0.11188968 0.16003020 +O 11.58196620 8.65561360 9.69870980 0.09790941 -0.14777547 0.17196788 +O 11.86128320 10.64723880 8.82945620 0.52950466 0.86526703 -0.13136992 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=0.1 energy=-109.63772718 stress="0.00035495884949065913 4.828731676372244e-05 6.694613353329491e-05 4.828731676372244e-05 0.00045923133595134784 -3.584055543846818e-05 6.694613353329491e-05 -3.584055543846818e-05 0.00033124704424597235" free_energy=-109.63772718 pbc="T T T" +C 7.86392260 10.60079840 11.90392840 0.44327179 -0.22339125 0.05514721 +C 8.96990600 11.64255580 11.79897040 -0.10634706 0.17283387 -0.17915480 +C 11.41261540 10.38621160 9.11099220 0.08031097 -0.23787336 0.04300175 +C 12.35155300 9.42558580 9.83484080 -0.39665065 0.28305664 0.15154342 +H 6.95594760 10.95162740 11.40794080 -0.32024631 0.10118548 -0.18944485 +H 7.63581160 10.40170300 12.95747540 -0.05448142 -0.04373419 0.13089047 +H 8.73302380 12.52961240 12.40640820 -0.04584259 0.03975626 0.02402856 +H 9.06123860 11.97997420 10.74285880 -0.03590782 -0.00660818 0.02101005 +H 8.49366800 9.45161540 10.41936860 0.07602359 0.04822986 -0.42223865 +H 10.12218620 10.14146380 12.14261960 -0.00357105 0.04762605 -0.00190532 +H 11.95669980 11.03950200 8.42365780 0.07321171 0.08097773 -0.08682611 +H 10.81356060 10.96664420 9.81114100 -0.08313319 0.11195430 0.14181181 +H 11.79342500 8.77128800 10.51603260 -0.04240994 -0.06112074 0.00697238 +H 12.91848060 8.82473120 9.13349860 0.22975951 -0.25840910 -0.30229340 +H 13.04221340 10.02026500 10.43688560 0.14761719 0.09045871 0.11455767 +N 10.44957820 9.61610100 8.24367060 0.10105993 0.08545158 0.01771644 +O 8.32155520 9.34515640 11.37100360 -0.12406420 0.02302729 0.47247166 +O 10.21024820 11.11421600 12.25049920 0.20633885 -0.16185151 0.10820680 +O 10.89235800 9.12551620 7.20614460 0.16934926 -0.11419892 -0.27350469 +O 9.27014640 9.50432280 8.61682580 -0.31428857 0.02262948 0.16800959 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=0.1 energy=-109.6494724 stress="0.0004099972197022837 -4.730496564239967e-05 4.961138426817819e-06 -4.730496564239967e-05 0.0001968099433647659 1.888403538487085e-05 4.961138426817819e-06 1.888403538487085e-05 0.00042272129127800094" free_energy=-109.6494724 pbc="T T T" +C 8.25167900 10.60154140 11.79623400 0.10702405 0.19839602 -0.11978978 +C 9.60099440 11.31213600 11.67971880 -0.30898003 0.15946626 0.03711292 +C 11.46145360 9.49875880 7.73930680 -0.18168963 0.06770342 0.04180130 +C 12.18501440 8.83655580 8.89843540 0.21135609 0.48355957 -0.17972156 +H 7.45591000 11.20844300 11.32929460 -0.02497037 0.05107939 0.00525230 +H 7.99648940 10.44173580 12.85025600 -0.03152515 -0.01477023 0.15550862 +H 9.61195220 12.20670480 12.32269460 0.01727509 0.03359856 0.03066316 +H 9.75376700 11.64831940 10.63890340 0.00631802 0.02547221 -0.13117864 +H 8.41497020 9.37016820 10.24865240 -0.00835986 0.03831970 -0.02703987 +H 10.33490600 9.55013380 11.89122880 -0.00108632 -0.00457932 -0.00677562 +H 11.23595820 8.79089800 6.93913900 -0.01998786 -0.16803207 -0.16175187 +H 11.98175560 10.37022280 7.33670740 0.09725430 0.08877359 0.00539022 +H 12.33166980 9.54918140 9.71796960 0.00979638 0.04763158 0.12054483 +H 11.63243480 7.98138980 9.26067680 -0.28046044 -0.44310350 0.18822126 +H 13.16823840 8.50580900 8.55031580 0.13285753 -0.08176709 -0.02592483 +N 10.11524060 10.00865280 8.20056220 0.61823444 0.06454917 -0.15465788 +O 8.32432800 9.29847840 11.22332700 -0.00644100 -0.29248871 -0.04328598 +O 10.65668360 10.45580800 12.08737960 0.24791465 -0.21050243 0.09098807 +O 9.27714340 9.15686680 8.51343360 -0.50144247 -0.49974849 0.17494573 +O 9.95088340 11.22545460 8.27962720 -0.08308742 0.45644237 -0.00030237 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=0.1 energy=-109.68525289 stress="0.0004221991890396208 2.6646600284731853e-05 4.372918009814465e-05 2.6646600284731853e-05 0.00037248193629364936 -2.4537194894511847e-05 4.372918009814465e-05 -2.4537194894511847e-05 0.0003556847994170906" free_energy=-109.68525289 pbc="T T T" +C 8.09154120 10.85844740 11.77924200 0.14010800 0.39777571 -0.00220979 +C 9.42013200 11.61657620 11.76236880 -0.33946297 -0.00841106 -0.08349536 +C 11.51031940 9.42172620 9.31441020 0.07298380 -0.03978246 0.13220954 +C 11.22727240 8.04683220 9.90620520 0.01448601 0.12878860 -0.20882059 +H 7.30461620 11.45186400 11.27838200 0.00164133 0.02390911 -0.02496758 +H 7.77915820 10.68003780 12.81303580 -0.07569471 -0.03255404 0.20510256 +H 9.34474640 12.53182660 12.36381340 0.01890257 0.10601426 0.11478819 +H 9.64707440 11.92323620 10.72450360 0.07121670 0.00874850 -0.12316236 +H 8.49053500 9.68382180 10.25455540 0.06890405 0.02801412 -0.26115082 +H 10.15938360 9.89250720 12.17492120 -0.10466197 -0.37126062 -0.04399871 +H 12.50652160 9.49276400 8.86766920 0.03293376 0.00439184 -0.01552761 +H 11.37271840 10.21053320 10.06958180 -0.00992251 0.00932347 0.00565873 +H 10.22932480 8.00787000 10.34602980 -0.19472420 -0.02108102 0.09172296 +H 11.31650540 7.26305920 9.14494180 0.01487783 -0.06811852 -0.05356817 +H 11.95902720 7.84769320 10.69199000 0.14998109 -0.02869693 0.15526532 +N 10.54898700 9.73253880 8.20107400 -0.06471961 -0.01866020 0.05831623 +O 8.24604280 9.57379040 11.19447600 -0.04350658 -0.40386622 0.08185972 +O 10.46848560 10.80699240 12.28702040 0.26185324 0.25831847 0.09899386 +O 10.99784780 9.85793140 7.06201760 0.14226440 0.02371856 -0.22764440 +O 9.34053780 9.83278860 8.48823980 -0.15746021 0.00342844 0.10062829 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=0.1 energy=-109.44142856 stress="0.00023368872391425175 4.0713488858319014e-05 -5.694093198941279e-05 4.0713488858319014e-05 0.00044994353970790387 -3.163172483112045e-05 -5.694093198941279e-05 -3.163172483112045e-05 0.0004263930899571394" free_energy=-109.44142856 pbc="T T T" +C 7.80121460 10.63040580 12.33718760 0.18325470 0.03931567 0.01072313 +C 9.02412980 11.50086780 12.09443180 -0.23717995 0.11082563 0.02788418 +C 10.87761740 10.10536440 9.13256980 -0.40067695 0.00337795 -0.40533325 +C 10.68715000 11.39220660 8.33102700 0.67016559 -0.08704636 0.47840385 +H 6.88163020 11.16254780 12.06585140 -0.20846184 0.12863086 -0.05923220 +H 7.74587560 10.35671060 13.39726020 -0.01340342 -0.03095771 0.14396503 +H 8.97921620 12.40603600 12.71937980 -0.01129517 0.03592864 0.03185453 +H 9.03551860 11.83090360 11.03809340 -0.02151427 0.04715981 -0.15934648 +H 7.65614460 9.51873220 10.70410440 -0.02884500 0.02131443 -0.07039258 +H 10.07783100 9.88052600 12.17028860 -0.00139322 0.01782456 0.00059599 +H 9.96902980 9.83162080 9.67937400 -0.01482585 -0.00991327 0.06161216 +H 11.73215080 10.15060860 9.80046840 0.26288844 0.04484237 0.18346045 +H 11.60159060 11.62872020 7.76846340 -0.03702441 0.00558108 -0.02378422 +H 9.85333440 11.31717260 7.64982520 -0.48754292 -0.07308945 -0.37847144 +H 10.50344220 12.21344780 9.03267300 -0.04105131 0.10203168 0.05114750 +N 11.13259860 8.96165560 8.17602300 -0.32932411 0.20178259 0.24091202 +O 7.92272640 9.38817080 11.63010920 0.04749261 -0.20980232 -0.01576788 +O 10.22006780 10.81610560 12.41888500 0.28016199 -0.17003881 0.08145824 +O 10.14482380 8.36164760 7.73123860 -0.18202727 -0.06218599 -0.05041969 +O 12.30316620 8.73017360 7.87903080 0.57060236 -0.11558138 -0.14926936 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=0.1 energy=-109.57000764 stress="0.0003765955027472088 2.7861041922900593e-05 8.520667336403566e-05 2.7861041922900593e-05 0.0003754340515215188 4.564973614674281e-05 8.520667336403566e-05 4.564973614674281e-05 0.0003425458984203398" free_energy=-109.57000764 pbc="T T T" +C 7.88305980 10.65675400 12.04032940 -0.01529515 -0.10822614 0.04049507 +C 9.25320320 11.29810180 11.88579780 -0.20775236 0.20919711 0.11357316 +C 10.79735560 10.71622460 8.29263340 -0.00897712 0.10180276 0.22053428 +C 11.93729540 11.14694320 9.21205040 0.03991781 -0.02607836 -0.43783661 +H 7.10850680 11.29909520 11.59156220 -0.09497313 0.10989611 -0.06948251 +H 7.63712960 10.51796800 13.10162700 0.00928804 -0.00714751 0.08490189 +H 9.31916280 12.21323180 12.49755420 -0.01553581 0.00506734 -0.00524727 +H 9.39074760 11.59861320 10.83335720 0.04078863 0.08393334 -0.25808937 +H 8.13563600 9.38185860 10.54276800 0.03726451 -0.00165434 -0.11253864 +H 9.97005960 9.52412700 12.09412880 -0.04673395 -0.16303654 -0.03041913 +H 11.01150580 10.93459940 7.24386240 0.03788172 -0.00516737 -0.14673324 +H 9.83974840 11.15793080 8.58705000 -0.04753452 0.03339748 0.01843993 +H 11.75313440 10.83677940 10.23792760 -0.07337045 -0.10247303 0.38279280 +H 12.89098580 10.72945560 8.86129060 -0.01745161 -0.02143661 0.03610904 +H 12.01386240 12.23993800 9.18888720 0.00068487 0.10231027 -0.00494578 +N 10.60680100 9.22247160 8.37896860 0.58362792 0.44578006 -0.43902569 +O 7.86761860 9.33925140 11.48038680 0.00061893 -0.07054093 0.06903925 +O 10.28932560 10.42587060 12.29113340 0.32036889 -0.06833863 0.14589206 +O 11.41073760 8.52804880 7.75149780 0.14431444 -0.20617580 -0.10855194 +O 9.69776740 8.79213700 9.08649340 -0.68713165 -0.31110922 0.50109272 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=0.1 energy=-109.63562822 stress="0.0002667728167114196 0.00012248019191667884 6.986424501944648e-05 0.00012248019191667884 0.00036093001389026386 -2.9076532134602476e-05 6.986424501944648e-05 -2.9076532134602476e-05 0.0003607213539986765" free_energy=-109.63562822 pbc="T T T" +C 7.94459560 10.76834760 11.78870900 0.03015383 -0.11349277 0.10550451 +C 9.21557400 11.59880440 11.86796380 -0.19710675 -0.15484034 0.33330113 +C 11.36132460 9.41752340 9.48467680 -0.61076093 0.48575391 0.14998651 +C 11.99909040 10.78625920 9.33283920 0.20223630 0.13082227 -0.02338492 +H 7.19041560 11.27673400 11.17559900 -0.17786417 0.14268785 -0.15397776 +H 7.52255000 10.61413580 12.79388420 0.02663718 0.03077718 0.02387516 +H 9.02788180 12.53378040 12.40895680 -0.04620127 0.18895869 0.07322372 +H 9.54964300 11.85676640 10.85873960 0.14593820 0.10594663 -0.44191329 +H 8.45478440 9.52158020 10.33474460 -0.02220654 -0.00067804 0.02338350 +H 10.01477500 9.94555200 12.45882640 -0.03449131 -0.12396903 -0.01283629 +H 10.77707780 9.35166640 10.41129580 0.05247338 -0.03918924 -0.01482013 +H 12.08465360 8.62027320 9.41786300 0.37249214 -0.45464103 -0.06260717 +H 12.62412760 10.84057680 8.43148160 -0.00440547 -0.03077940 -0.01149974 +H 11.24506480 11.58079780 9.28494300 -0.08953368 0.01598774 0.01096311 +H 12.62880160 10.98681500 10.21125480 -0.00981118 -0.04131538 -0.00817699 +N 10.37671760 9.19475940 8.35601300 0.95718111 -0.16110724 0.16121987 +O 8.22938400 9.45616320 11.29065000 0.04031599 -0.08916385 -0.04540108 +O 10.23745820 10.89054580 12.56399480 0.21281780 0.02434228 0.11199863 +O 9.18803920 9.44707780 8.55574940 -0.97673666 0.22285955 0.20411730 +O 10.83886880 8.80600600 7.28541180 0.12887202 -0.13895979 -0.42295606 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=0.1 energy=-122.32875303 stress="0.00022399201520042553 6.115748334354924e-05 -3.750547799779753e-05 6.115748334354924e-05 0.0002800133794088128 -5.092845504090381e-05 -3.750547799779753e-05 -5.092845504090381e-05 0.0002738997213558641" free_energy=-122.32875303 pbc="T T T" +C 11.23620140 9.73361980 11.87841760 -0.19696347 0.23743420 -0.61558216 +C 12.19063280 10.67142120 11.15169140 -0.28861907 -0.07612903 0.05666660 +C 7.63807120 9.63834460 8.90423600 0.11818093 0.04297214 -0.08110603 +C 8.39554180 10.91423400 8.49645900 -0.17841882 -0.13543028 0.30507158 +C 7.53460960 9.44161400 10.41410760 0.27060512 0.30268258 -0.10992835 +H 10.26090660 10.22838420 12.03391560 -0.04321141 0.03350017 0.04927790 +H 11.64415280 9.45144420 12.84271460 0.20045142 -0.12782329 0.44401049 +H 12.33188340 11.58593340 11.73707160 0.04346317 0.19984780 0.12108742 +H 11.75200100 10.96900120 10.17578160 -0.05697672 -0.00986844 -0.03196632 +H 10.56049740 8.67488200 10.34617900 0.02970900 0.04064754 0.05754722 +H 13.31369280 9.16546080 10.68001660 -0.01880100 0.01380555 0.00436106 +H 6.63291760 9.68029060 8.46506880 -0.20171497 0.00546530 -0.06639629 +H 8.13240880 8.77109580 8.43657080 0.04033322 -0.09038414 -0.02456047 +H 9.43063360 10.85093960 8.85937200 0.21835490 -0.01022991 0.07529936 +H 7.95264340 11.77370660 9.02414860 -0.04058780 0.08131671 0.03029777 +H 8.53017020 9.39462860 10.88193340 -0.00323757 -0.03597215 0.02689862 +H 7.00540020 10.28389440 10.87853260 -0.08225452 0.05960344 0.06892610 +H 7.01085740 8.52364240 10.67433000 -0.17717004 -0.27932261 0.06844073 +H 7.49329320 11.36182700 6.71352740 -0.14103545 0.05206229 -0.03802179 +H 8.84304260 10.46848320 6.54458520 0.15788560 -0.20866004 -0.12143294 +N 8.43640060 11.23168400 7.08031540 -0.01338801 0.20145840 -0.14678888 +O 11.08457420 8.50334400 11.15144720 -0.00039492 -0.14907186 -0.02506757 +O 13.46451400 10.08407420 10.97761260 0.36379040 -0.14790438 -0.04703405 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=0.1 energy=-122.35778965 stress="0.0003098659246145455 5.142597821634622e-05 -9.102947709171815e-06 5.142597821634622e-05 0.00022824267016042582 -2.163918730925474e-06 -9.102947709171815e-06 -2.163918730925474e-06 0.00023811786106921578" free_energy=-122.35778965 pbc="T T T" +C 11.14319820 9.66951420 11.88601300 -0.12652160 -0.20222234 -0.11244464 +C 12.26565220 10.47878840 11.27470640 0.16955566 -0.05231355 -0.00402455 +C 8.67338240 10.50765620 9.05018960 -0.26255494 0.22411594 0.00753600 +C 7.38313580 10.26905980 8.24155360 0.21624147 0.22322590 0.07467007 +C 9.26266460 11.90537680 8.84597320 0.02409967 -0.26316880 -0.09492083 +H 10.21763280 10.26387980 11.93673000 -0.11576017 0.10655099 -0.00017346 +H 11.40939460 9.36354740 12.90333500 0.05873032 -0.06825989 0.14411480 +H 12.45009400 11.38400160 11.87360600 0.03110783 0.01570110 0.02655902 +H 11.97430820 10.80542220 10.25878780 -0.01861671 0.03716380 -0.12376550 +H 10.46700040 8.65508840 10.34430280 -0.39145084 0.19725005 -0.66650293 +H 13.26151540 8.85429160 10.93449860 -0.18473905 -0.65173939 -0.22927754 +H 8.44580780 10.35101080 10.11742720 0.00593598 -0.03809439 0.08262942 +H 9.40790360 9.74507380 8.76186340 0.19783344 -0.19501652 -0.07942826 +H 7.60380520 10.41366020 7.17432100 0.02721644 -0.01942668 -0.15236484 +H 6.65869940 11.05753980 8.49885060 -0.07990687 0.03857282 0.04633079 +H 9.52798320 12.07255020 7.79309300 0.02631730 0.00996690 -0.07639669 +H 8.54547880 12.67877940 9.13028440 -0.18876612 0.18554184 0.08142519 +H 10.16819720 12.05624220 9.44428200 0.10888829 0.01970653 0.06313568 +H 6.46635640 8.82745440 9.37841360 -0.02793537 -0.03151035 0.06834510 +H 7.35181040 8.22062640 8.14409540 0.20649859 -0.27322786 -0.09815753 +N 6.72955380 8.97955000 8.40312140 -0.24412087 0.11979715 0.06382504 +O 10.92763980 8.44177200 11.15835740 0.42639551 -0.10166250 0.73685115 +O 13.48754720 9.74047800 11.23481160 0.14155203 0.71904925 0.24203452 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=0.1 energy=-122.373114 stress="0.00033081827129355156 -1.0309169279821764e-05 -7.421000809550697e-05 -1.0309169279821764e-05 0.0002121112214396881 -5.6408643608139215e-05 -7.421000809550697e-05 -5.6408643608139215e-05 0.00027672615755597476" free_energy=-122.373114 pbc="T T T" +C 10.97704220 9.72194460 11.76615560 -0.02397294 0.01610047 -0.05855233 +C 12.01528440 10.65415300 11.16455700 -0.00482294 -0.47727560 -0.23798558 +C 7.95206660 10.28879740 9.49964760 -0.14531731 0.16236337 -0.04378063 +C 8.33479280 10.35848900 8.01973700 0.01374194 -0.08556362 -0.10504893 +C 6.45731960 10.50267640 9.74401480 0.19523287 0.06031502 0.09932912 +H 10.00859280 10.23924560 11.87617100 -0.05529216 0.04848971 0.01284924 +H 11.30413440 9.38625800 12.75620100 0.05673628 -0.05089832 0.14475017 +H 12.15203800 11.52958620 11.79496340 0.07723716 0.35559362 0.26824519 +H 11.65836120 11.00158080 10.17469260 -0.03639469 0.07401014 -0.08745071 +H 10.35286640 8.75789480 10.17671940 -0.18568686 0.10135725 -0.31901848 +H 13.11126360 9.12183060 10.70948420 -0.10278106 -0.41273239 -0.15838738 +H 8.25147560 9.31361640 9.90558880 0.05653843 -0.21977325 0.08134237 +H 8.53202860 11.04932060 10.04790700 0.04131331 0.04964437 0.04600459 +H 8.03896140 11.33909980 7.61489140 -0.03132911 0.09013690 -0.00150453 +H 7.75180220 9.61527060 7.44969420 -0.01968526 -0.01127522 0.01677931 +H 6.12667940 11.47120500 9.35000160 -0.03517682 0.13242027 -0.05311582 +H 5.86371300 9.72674120 9.25353400 -0.13597848 -0.17740459 -0.11549210 +H 6.21696200 10.48032620 10.81473580 -0.01461041 -0.00851894 0.06017986 +H 10.04601280 9.19182240 7.86592160 -0.01046524 -0.03632222 -0.00940754 +H 10.35117060 10.76932900 8.22215820 0.17923459 0.20166658 0.14288177 +N 9.74450300 10.15238480 7.68986400 -0.10719001 -0.18183020 -0.13381246 +O 10.83842860 8.52527540 10.98197420 0.20089779 -0.08625732 0.27533980 +O 13.28470020 10.01541800 11.03854440 0.08777091 0.45575398 0.17585508 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=0.1 energy=-122.36026469 stress="0.00023466030219082323 6.485301848189346e-05 -6.961392305444382e-05 6.485301848189346e-05 0.00024590935536387526 -3.8857688466901894e-05 -6.961392305444382e-05 -3.8857688466901894e-05 0.00032041874368611437" free_energy=-122.36026469 pbc="T T T" +C 11.03318260 9.68684820 11.82250860 0.11914565 0.13035036 0.02339151 +C 12.03458800 10.62577060 11.15688940 -0.55503499 0.15682962 -0.00014094 +C 8.29636140 10.01540680 9.38729580 -0.19748523 0.26982004 -0.03370403 +C 7.93586300 10.64667000 8.03199220 0.09574596 -0.20741011 0.07205083 +C 7.19625920 10.14430260 10.44293920 0.06824471 -0.07892920 -0.25418935 +H 10.05712540 10.18605280 11.94766360 -0.06685903 0.03819107 -0.00097360 +H 11.40137140 9.40324900 12.81900340 0.01692923 -0.06422006 0.02002743 +H 12.15706020 11.53845580 11.76087460 0.02177569 0.01437681 0.04528115 +H 11.63091900 10.94114420 10.16769720 0.01203189 -0.00819103 0.01016026 +H 10.37931360 8.64232840 10.29989780 -0.37807734 0.13365850 -0.54674055 +H 13.14784280 9.11273400 10.71892720 -0.00269938 -0.02109884 -0.01077744 +H 8.53507000 8.95565500 9.22429820 0.04426638 -0.22790248 -0.03594808 +H 9.21198080 10.50857300 9.74704560 0.13076498 0.04045589 0.04933710 +H 7.68834860 11.70416100 8.18318300 -0.03279476 0.21292647 0.03916959 +H 7.02051400 10.17660740 7.64567220 -0.10807263 -0.06755237 -0.05976828 +H 6.93515880 11.19307180 10.61702220 -0.03205916 0.19868006 0.02018029 +H 6.28277060 9.62373800 10.12647900 -0.08028490 -0.04141232 -0.02773529 +H 7.50620900 9.71506140 11.39847040 0.06360532 -0.10538217 0.21475251 +H 9.18660440 9.59501900 6.78397020 0.05025765 -0.22120421 -0.06279620 +H 9.82453800 11.00775180 7.30431740 0.14749309 0.08286106 0.03078791 +N 8.96053020 10.56570000 6.99120520 -0.17512544 0.15353640 -0.00673999 +O 10.90831100 8.46395580 11.08297480 0.39086123 -0.18758864 0.55341940 +O 13.30168120 10.02917480 11.02059640 0.46737109 -0.20079487 -0.03904422 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=0.1 energy=-122.34513956 stress="0.000290351278355141 1.0940728863742512e-05 -0.00011193442575042225 1.0940728863742512e-05 0.000245518093881301 -5.328683423015532e-05 -0.00011193442575042225 -5.328683423015532e-05 0.0002529892427200745" free_energy=-122.34513956 pbc="T T T" +C 10.96304660 9.69730040 11.70336340 0.03534390 0.21471128 -0.06860123 +C 11.98318340 10.64413040 11.07801460 0.04811026 -0.26724023 0.18266809 +C 8.48339620 10.81337400 8.26061920 0.08654687 -0.17821861 -0.00606755 +C 7.80273600 9.88527120 9.27462700 0.27717505 0.49111333 0.27007979 +C 9.42959780 10.08096420 7.31159720 -0.05687751 0.05440163 0.04378795 +H 9.96948000 10.17907720 11.74501540 -0.06373442 0.00311126 -0.00275056 +H 11.26500260 9.44911480 12.72943980 0.03281344 -0.06425794 0.04561594 +H 12.07833420 11.55561000 11.68613300 -0.00323683 0.05380249 0.02268607 +H 11.64192860 10.94059020 10.06975480 -0.04379121 0.05327797 -0.17097167 +H 10.44598760 8.58634400 10.16946520 -0.41113389 0.11968062 -0.72118699 +H 13.13560340 9.13101160 10.73285580 -0.09153577 -0.61361303 -0.19588758 +H 7.70880620 11.33195080 7.68293180 -0.17491470 0.10174813 -0.12273305 +H 9.03271320 11.59862840 8.80107140 0.06850411 0.08105944 0.11036329 +H 8.57527080 9.36753640 9.86944480 0.03154117 -0.04989717 0.02502996 +H 7.26054620 9.10181460 8.75157720 -0.27297534 -0.35599012 -0.24817754 +H 10.23753400 9.57508920 7.85566560 0.12558424 -0.07370909 0.10171240 +H 8.90065020 9.31758060 6.72904140 -0.08636632 -0.11495860 -0.07004512 +H 9.90232140 10.76819660 6.60137640 0.05700826 0.09072720 -0.07974575 +H 6.08727140 10.92087160 9.72636900 -0.14868102 0.06610444 -0.07970087 +H 7.34109220 11.29882720 10.70177400 0.08068660 0.07306190 0.05393581 +N 6.88481040 10.52249820 10.22049760 0.01972898 -0.17111642 0.01657180 +O 10.91531040 8.45129940 10.99426780 0.43694225 -0.18562513 0.71949453 +O 13.27625120 10.04020080 11.02161380 0.05326185 0.67182665 0.17392229 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=0.1 energy=-122.34547492 stress="0.00035646202958250034 5.3254690458157014e-05 -6.776534408908535e-05 5.3254690458157014e-05 0.0003009412344060089 3.787534982859738e-06 -6.776534408908535e-05 3.787534982859738e-06 0.00023808694063300615" free_energy=-122.34547492 pbc="T T T" +C 11.01452180 9.70499360 11.86667260 0.01153103 -0.09270833 -0.03291900 +C 12.03513800 10.61364480 11.20312520 -0.08962219 -0.08112151 0.03098912 +C 7.57828740 9.79379120 8.52964260 -0.04149446 0.30742551 -0.09814348 +C 8.67512740 10.82734500 8.82896040 0.00964004 -0.14113491 -0.46745627 +C 6.24247920 10.15332660 9.17588300 0.03223165 -0.02572705 0.06796166 +H 10.04618400 10.22166220 11.97730520 -0.06219947 0.06250943 0.01561306 +H 11.36509840 9.40884120 12.86545940 0.02449454 -0.02212522 0.03683217 +H 12.16759460 11.51815060 11.80966600 0.03106315 0.13827509 0.08868676 +H 11.66839660 10.92314600 10.20836980 -0.04368307 0.03757477 -0.12796837 +H 10.29185200 8.63502720 10.37621040 -0.29549452 0.10751906 -0.38573290 +H 13.15548280 9.09621200 10.75929500 -0.03325542 -0.23125245 -0.09529814 +H 7.45411440 9.71472000 7.43577540 0.01296274 -0.00703695 -0.00721851 +H 7.90981860 8.80626100 8.87423940 0.07836441 -0.22784347 0.06858117 +H 8.85188840 10.86008120 9.90803180 0.09897061 -0.00000390 0.33620046 +H 8.31573220 11.83060620 8.55773120 -0.05290540 0.09296539 -0.01774985 +H 6.33312940 10.23418820 10.26925620 0.01825178 -0.00678893 0.04987344 +H 5.87016180 11.11849900 8.80720460 -0.01187637 0.09049278 -0.04253977 +H 5.47277240 9.40220080 8.96418420 -0.06769138 -0.09068401 -0.01899989 +H 9.86353300 10.76394140 7.14808900 -0.07069845 0.04569070 -0.42054840 +H 10.30313960 9.67541360 8.27898080 0.02889604 -0.00554082 -0.03908387 +N 9.96368160 10.63274280 8.14752880 -0.01457686 -0.05464212 0.56880021 +O 10.85718720 8.46776280 11.13825860 0.30506620 -0.05240638 0.42441847 +O 13.31285260 9.98903600 11.10796640 0.13202542 0.15656333 0.06570194 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=0.1 energy=-122.70825352 stress="0.00030471521907255637 7.472277303623479e-05 2.9174842144844262e-05 7.472277303623479e-05 0.00024082416694318052 2.8064153112875085e-05 2.9174842144844262e-05 2.8064153112875085e-05 0.0002600476780094082" free_energy=-122.70825352 pbc="T T T" +C 11.48713460 9.74213980 12.10535360 -0.00701788 0.22573245 -0.01743666 +C 12.73588920 10.56477360 11.80452740 -0.05568944 -0.08015890 0.06332421 +C 7.11253320 10.58921740 8.17288400 -0.31025157 -0.03697255 -0.04073333 +C 8.37046200 9.92226920 8.71314700 0.05895681 0.17920386 0.02679145 +C 6.31455200 9.68407980 7.22907060 0.20045041 0.01177299 0.12106247 +H 10.70768920 10.39305980 12.54712360 -0.04413464 0.02162300 0.00291239 +H 11.73269560 8.96831080 12.84178700 0.03550483 -0.18699720 0.10911896 +H 13.17335240 10.97133160 12.72955780 -0.00967808 0.01196746 0.05694867 +H 12.46827580 11.41557360 11.15222780 -0.05242018 0.14386269 -0.09938216 +H 10.44066100 9.70398500 10.43114420 -0.31293970 0.34607774 -0.25657896 +H 13.23754140 9.17652440 10.57233780 -0.02359396 -0.02442219 -0.04069528 +H 6.47092940 10.89160980 9.02011840 0.01973680 -0.01104219 0.02214419 +H 7.38256680 11.51869620 7.65258400 0.07668677 0.13886566 -0.07994002 +H 9.01954300 9.61848080 7.88274680 0.12698391 -0.03820958 -0.12700161 +H 8.10220040 9.00086480 9.23730060 -0.06427519 -0.24902034 0.16355739 +H 6.91075960 9.41105980 6.34845100 0.05141858 -0.02781798 -0.09241190 +H 6.02378200 8.75148220 7.73001280 -0.03797760 -0.09123486 0.05314587 +H 5.40084140 10.17079180 6.87598180 -0.13049168 0.09583568 -0.04639461 +H 8.59483440 11.09457340 10.38519500 -0.30057375 0.17354585 0.37543020 +H 9.54643060 11.56061020 9.14814240 0.03874839 0.07582659 -0.03555884 +N 9.17730560 10.74156880 9.63541900 0.26433863 -0.20884992 -0.35101883 +O 11.02414680 9.08287480 10.93124220 0.33840871 -0.41035899 0.22999096 +O 13.73061160 9.75679600 11.18685900 0.13780982 -0.05922928 -0.03727458 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=0.1 energy=-122.36468229 stress="0.0002927223402909363 4.206814599900072e-06 -4.88391348270509e-05 4.206814599900072e-06 0.00028555540260695835 -1.6382500942308095e-05 -4.88391348270509e-05 -1.6382500942308095e-05 0.0002598468699363011" free_energy=-122.36468229 pbc="T T T" +C 10.95946060 9.70275080 11.73975840 0.61331466 -0.11319187 0.05367856 +C 11.99763800 10.62680160 11.11633140 0.00993745 0.03215638 0.17595615 +C 8.68687760 9.79160760 8.63994100 -0.17557839 0.15170515 0.42510289 +C 7.60833460 10.87328560 8.85207960 0.47157436 0.07284923 0.25125856 +C 8.85999640 9.37826340 7.19500820 -0.04374067 -0.05213158 -0.25343489 +H 9.98483800 10.18814140 11.77737340 -0.46974949 0.23672078 0.02672617 +H 11.26675040 9.44176080 12.76219520 -0.01512944 0.01632075 0.07573927 +H 12.11040180 11.53609540 11.72783640 0.00317433 0.01904879 0.01963912 +H 11.65784420 10.94209880 10.11505340 -0.07916634 0.05957776 -0.22266944 +H 10.40213060 8.59580700 10.21521660 -0.08921214 0.02518664 -0.14682465 +H 13.12464220 9.09805640 10.73661440 -0.00937242 -0.04706738 -0.00869767 +H 9.64086900 10.18126140 9.04039320 0.01802469 0.02252431 -0.02467391 +H 8.41128660 8.91937080 9.26263420 0.01227324 -0.03267932 -0.02389636 +H 6.65307400 10.50592420 8.47118640 -0.31008748 -0.11327826 -0.09596279 +H 7.86553040 11.75388660 8.24641600 0.00410559 0.09733391 -0.10272591 +H 7.90933360 9.03972760 6.75967220 -0.06932008 -0.03625464 -0.01850773 +H 9.22083600 10.21281660 6.58112440 0.02585367 0.11738947 -0.06738021 +H 9.57924520 8.56018820 7.08637260 0.11872254 -0.13017974 -0.01516252 +H 8.26270560 11.73896800 10.61015680 0.16657514 0.07344777 0.03561078 +H 7.16129280 10.54683840 10.83472420 -0.03711463 -0.06792492 0.09643161 +N 7.40865900 11.33248060 10.23128880 -0.18565253 -0.09354408 -0.22833698 +O 10.90337480 8.45837640 11.03646620 0.02207312 -0.22982047 0.01588966 +O 13.28015220 10.01371520 11.03912620 0.01849485 -0.00818868 0.03224033 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=0.1 energy=-122.34122446 stress="0.00033831213298403417 3.409775756977517e-05 -3.6441924842747026e-06 3.409775756977517e-05 0.00020621918065127218 -1.4252492330463546e-05 -3.6441924842747026e-06 -1.4252492330463546e-05 0.00031911882458046664" free_energy=-122.34122446 pbc="T T T" +C 11.18350760 9.58996520 11.82701360 -0.05584593 0.22035957 0.09847993 +C 12.27590220 10.46219040 11.23834460 0.20324734 -0.05813784 0.02893287 +C 8.44720060 10.51869860 9.28347980 -0.20810904 -0.23505538 -0.09319068 +C 7.52380700 10.32637020 8.06673020 0.07011090 0.00854131 0.12139534 +C 9.28001200 11.78866040 9.21404340 0.29947493 -0.23695603 0.07042949 +H 10.21967060 10.13320700 11.83484760 -0.00799856 -0.01518852 -0.00367615 +H 11.43672460 9.32830020 12.86211420 0.02398547 -0.04705122 0.09804265 +H 12.38342760 11.39125100 11.81766720 -0.00831697 0.03617461 0.05980028 +H 12.00921420 10.74750340 10.20468520 -0.05081867 0.02723174 -0.14991633 +H 10.65690640 8.51776460 10.27068900 -0.06605969 0.01688152 -0.15233194 +H 13.38360740 8.89465120 10.98064840 -0.05524893 -0.38873195 -0.12700945 +H 7.82632960 10.51145660 10.19401040 -0.03621718 0.04762931 0.07249165 +H 9.09211940 9.62411320 9.36084500 0.07164823 0.00255196 0.00873198 +H 8.13423600 10.27179380 7.15266520 0.05936379 -0.00165307 -0.08691259 +H 6.89629080 11.22314800 7.95689340 -0.07130070 0.10191765 -0.02056818 +H 9.99075580 11.75449920 8.37545320 0.01502366 0.03033457 -0.05214044 +H 8.64494760 12.66199940 9.07795360 -0.22654644 0.33662322 -0.05598515 +H 9.86322020 11.94267700 10.13302880 0.01112323 0.02620342 0.00020779 +H 6.02981140 9.18998800 8.90739860 -0.06625314 0.01777863 0.06647252 +H 7.17248760 8.29914360 8.15374840 0.12874294 -0.17335091 -0.00894121 +N 6.63880320 9.16428200 8.08768300 -0.06489544 0.10252567 -0.03766826 +O 11.08138140 8.34645200 11.12773000 0.03786198 -0.21603241 0.04412378 +O 13.54628660 9.80694740 11.26295160 -0.00297181 0.39740414 0.11923211 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2,4-trimethylbenzene perturbation=0.1 energy=-204.61682527 stress="0.0002710898313964463 -4.332424971058472e-06 -2.3131700661999827e-05 -4.332424971058472e-06 0.0004056186325297302 1.3589363193384079e-05 -2.3131700661999827e-05 1.3589363193384079e-05 0.00020579322886097627" free_energy=-204.61682527 pbc="T T T" +C 10.65714520 10.93956280 13.20196360 -0.10199586 -0.27243315 -0.45564523 +C 10.63631840 9.42877140 12.97114680 -0.38417223 0.32519507 -0.20804525 +C 8.33805260 11.02384580 12.79724540 -0.03623539 0.10304299 -0.05100125 +C 8.32150700 9.52567300 12.55512220 0.22517218 0.16244086 0.05915042 +C 9.57063880 9.98875900 7.27982140 -0.39868339 0.17339353 -0.15404478 +C 9.60812600 10.68583980 8.49923240 -0.05871991 0.23472638 0.32978982 +C 11.70636980 8.91920440 7.79588800 0.28905973 -0.01457422 0.30036944 +C 10.61439480 9.12230940 6.95205740 0.06507761 0.08448799 0.21199963 +C 10.71408580 10.50924120 9.33841220 0.05052930 -0.03504980 -0.00462533 +C 11.74596100 9.63980820 9.00481780 0.15810061 -0.26804238 -0.29476594 +C 8.40750520 10.17703040 6.33659000 0.24724558 -0.12443832 0.05479955 +C 8.48590220 11.59833540 8.93849500 0.08972352 -0.26775682 -0.48074070 +C 12.82275760 7.97290800 7.41699700 -0.25888008 0.17286941 0.19076614 +H 11.59731460 11.36792620 12.84005000 0.17264073 0.10423720 -0.02998302 +H 10.54741820 11.15872360 14.26927520 -0.05801928 0.07520634 0.38521112 +H 8.11031740 11.23836920 13.85668180 -0.03861294 -0.00507195 0.12913063 +H 7.59764860 11.53672820 12.16678620 -0.03801486 0.00401083 -0.03219843 +H 10.85746740 9.20506500 11.90926540 0.02040367 0.01315792 0.01062011 +H 11.37326080 8.93144480 13.60128900 0.17972048 -0.18054425 0.22287989 +H 7.37400940 9.08487620 12.87651260 -0.18497185 -0.09121913 0.07730019 +H 8.47025620 9.32349980 11.48332760 0.00817676 -0.05203853 -0.24365955 +H 10.57182480 8.58592440 6.01239300 -0.02958761 -0.20053166 -0.34779452 +H 10.75035560 11.05359020 10.28086760 -0.04196411 0.07700425 0.06781318 +H 12.59658300 9.50482680 9.68177540 -0.05029932 0.02384684 -0.01512305 +H 8.56278460 9.62387560 5.40402100 0.00448298 -0.05748892 -0.09641776 +H 7.46752980 9.82926160 6.78009820 -0.18060231 -0.06210886 0.09926198 +H 8.26221600 11.23365960 6.08324440 -0.01554563 0.16890559 -0.04172809 +H 8.28462820 12.37907940 8.19167940 -0.01277376 0.10265594 -0.05059060 +H 7.54864960 11.03624320 9.05096820 -0.14775677 -0.06581597 0.03702875 +H 8.71332880 12.07746420 9.88700560 0.11324970 0.14109827 0.30215608 +H 12.50100560 7.26023100 6.65370000 -0.05606763 -0.13515339 -0.14473370 +H 13.68392800 8.51898620 7.02122760 0.21164555 0.13913335 -0.12017275 +H 13.17599620 7.40797980 8.28752700 0.02804682 -0.08151206 0.10150962 +O 9.35172420 8.88762560 13.31363440 0.13519902 -0.13070226 0.14345676 +O 9.61081520 11.58858860 12.45989140 0.09442872 -0.06093110 0.04802665 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2,4-trimethylbenzene perturbation=0.1 energy=-204.69431921 stress="0.00026806175700251487 -7.360027506899944e-05 7.334771864372969e-07 -7.360027506899944e-05 0.00035073699285376566 2.0380306126109713e-05 7.334771864372969e-07 2.0380306126109713e-05 0.0003436278765103299" free_energy=-204.69431921 pbc="T T T" +C 10.65599400 11.15680640 12.30123640 -0.17972241 -0.24132003 0.05821052 +C 10.66337640 9.63773040 12.21882700 0.05614923 0.02632379 0.06266089 +C 8.30794120 11.13638160 12.11462180 0.24324874 -0.19710594 0.05674363 +C 8.32754300 9.61816720 12.00973980 0.27687498 0.16630188 -0.07784802 +C 10.64683720 10.73893160 8.33183220 -0.15312087 -0.37140509 0.00042142 +C 9.31462580 10.34622760 8.04111360 0.31717493 0.01138539 0.06940164 +C 11.25388300 8.39218660 8.76330080 -0.02830410 -0.13972048 -0.00449070 +C 11.58200820 9.74602820 8.67263300 -0.10936114 0.55745566 -0.09045619 +C 8.99716080 8.99027260 8.11219920 0.00490049 -0.50513396 0.05884974 +C 9.94106460 8.01427080 8.47203320 -0.09695881 0.69032243 -0.10780226 +C 11.03358080 12.18725540 8.31316700 -0.05146507 -0.06399482 0.01483568 +C 8.26715100 11.35641100 7.67669280 0.53535958 0.29102405 0.18675155 +C 12.26632100 7.38985480 9.23253760 0.05945595 -0.18006251 -0.09585808 +H 11.54468780 11.57799480 11.82324920 0.18536679 0.08866038 -0.09556116 +H 10.62553700 11.47142620 13.35808020 0.03064558 0.06935953 0.18963462 +H 8.16981220 11.43249080 13.16994480 -0.01127118 0.04428958 0.13401815 +H 7.49644840 11.55989040 11.51934960 -0.17506306 0.12918534 -0.18432264 +H 10.79656320 9.32763720 11.17079800 0.02235298 -0.02807898 -0.13564240 +H 11.47770400 9.21688200 12.82558440 0.04094722 -0.01295364 0.03834493 +H 7.42973660 9.18116440 12.45233580 -0.20138963 -0.10835892 0.12095970 +H 8.39387520 9.32126740 10.94556160 -0.00406507 -0.02208677 -0.04342824 +H 12.60536060 10.06608480 8.89419340 0.02680137 -0.04536816 0.01646602 +H 7.97449000 8.66919640 7.88577320 0.02833454 0.05023862 0.00342267 +H 9.65311420 6.97389220 8.53490120 -0.13054613 -0.35772369 0.00312455 +H 12.08909960 12.31682980 8.56085720 0.22600642 0.03417252 0.03250590 +H 10.85554360 12.64958420 7.33265040 -0.03135612 0.04343193 -0.10046937 +H 10.44470840 12.75225180 9.04916360 -0.07150969 0.06221051 0.07627410 +H 8.14588620 12.10059420 8.47985380 -0.04368322 0.02900427 0.03438886 +H 8.55279780 11.91939020 6.77773120 0.00132113 0.07192650 -0.11901709 +H 7.31092100 10.88749920 7.49450500 -0.52040309 -0.25014110 -0.09515611 +H 13.28625100 7.66309400 8.93968400 0.10931657 0.06502851 -0.06829033 +H 12.26083940 7.31278320 10.32678760 -0.01847173 -0.00814747 0.21231944 +H 12.06032220 6.38372980 8.84193020 -0.02786199 -0.01918676 -0.03071057 +O 9.44709000 9.08607520 12.73209480 -0.11850447 -0.00867358 0.04664438 +O 9.52875980 11.69575300 11.61126280 -0.19119871 0.12914102 -0.16692523 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2,4-trimethylbenzene perturbation=0.1 energy=-204.61830471 stress="0.00020724939166457223 -3.488896247411776e-05 -7.475723864962792e-06 -3.488896247411776e-05 0.00040389895945234854 4.3404390687761065e-06 -7.475723864962792e-06 4.3404390687761065e-06 0.00028538819881898506" free_energy=-204.61830471 pbc="T T T" +C 10.50119220 10.93327380 12.91031200 -0.07891413 0.16711920 -0.11184681 +C 10.50729980 9.44255420 12.64925740 -0.13840375 -0.13260075 -0.06917811 +C 8.18720040 10.99165040 12.49707520 0.00371379 -0.10992653 0.14639474 +C 8.20467100 9.49698200 12.22905800 0.09569112 0.08663861 0.03317166 +C 9.65584680 10.36747800 7.73307880 -0.07390488 -0.23065651 -0.12360402 +C 10.49632100 11.00643520 8.66049200 0.09535727 0.28753299 0.22280524 +C 11.01488620 8.32016200 7.88563940 -0.10218304 0.27753848 0.01771554 +C 9.92807640 9.04014580 7.36152480 0.41823926 0.23743346 0.42346906 +C 11.58254860 10.29506160 9.18290240 -0.06099911 -0.05424501 -0.07802574 +C 11.83990240 8.97918960 8.81209940 -0.00518898 -0.30691764 -0.16254274 +C 8.47359740 11.09130000 7.14759820 0.37389019 -0.08974474 -0.35027462 +C 10.23623620 12.42791680 9.09474220 0.32317793 -0.24825901 -0.09738149 +C 11.30088380 6.91177660 7.43961020 -0.04445667 0.14022538 0.23507655 +H 11.43817300 11.39818440 12.57295240 0.04922363 0.01738887 -0.03254798 +H 10.37903520 11.12871720 13.98924400 -0.02974359 0.01586575 0.17256616 +H 7.93981300 11.17608680 13.56151680 -0.01759325 -0.00359801 0.04731184 +H 7.44463900 11.49332860 11.87088000 -0.17494784 0.11616647 -0.14410955 +H 10.73199300 9.24742740 11.58453640 0.01139079 -0.00433027 -0.05178711 +H 11.25703900 8.93804560 13.27025720 0.07484836 -0.06045930 0.08845075 +H 7.26504540 9.03224880 12.53607220 -0.24097320 -0.10086332 0.06930031 +H 8.36361900 9.31096800 11.15387240 0.02287905 -0.01277462 -0.21101549 +H 9.27961160 8.55833800 6.64425640 -0.30219382 -0.21514378 -0.31509214 +H 12.24043860 10.78115720 9.90133160 0.07582792 0.11029139 0.10276412 +H 12.69355660 8.44352880 9.23995740 -0.01671404 0.04983577 0.00756023 +H 7.98269440 10.48486020 6.37793180 -0.06771583 -0.05067745 -0.04894530 +H 7.73636760 11.33745760 7.90709480 -0.34003606 0.11892919 0.36061257 +H 8.77697180 12.04221320 6.68163220 -0.00557511 0.02170077 -0.00386852 +H 10.30154740 13.11981220 8.24698100 0.00249425 0.13982593 -0.16616932 +H 9.24284280 12.53824240 9.52682420 -0.34478842 0.03534303 0.15897052 +H 10.95796540 12.75227780 9.85414960 0.02708634 -0.01434745 0.02266535 +H 10.40997280 6.43742440 7.02411120 -0.20516230 -0.11299330 -0.10484225 +H 12.07509700 6.89250860 6.66784900 0.20962848 -0.00642844 -0.20538165 +H 11.65604200 6.29367180 8.27268100 0.05279231 -0.07097351 0.08971587 +O 9.23631820 8.86279060 12.98515640 0.17233481 -0.04441869 0.09336777 +O 9.44555560 11.58202480 12.18338900 0.24091852 0.04752305 -0.01530548 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2,4-trimethylbenzene perturbation=0.1 energy=-204.70694069 stress="0.00024716833016965716 -0.00012547466826698562 8.28314233756169e-05 -0.00012547466826698562 0.0003262790339176069 1.8532781975793517e-05 8.28314233756169e-05 1.8532781975793517e-05 0.0004136910321841091" free_energy=-204.70694069 pbc="T T T" +C 10.53211740 11.13974740 12.33922360 -0.02086740 -0.11977048 0.17953560 +C 10.56858760 9.61917960 12.30705740 0.00038517 0.13374569 0.03325844 +C 8.20483000 11.09033800 12.06294840 -0.33061872 -0.26288532 0.18687579 +C 8.24038840 9.56554480 12.01799420 0.51875872 0.27520818 -0.13447689 +C 10.45171660 10.80354380 8.37204520 -0.04269749 -0.51907201 -0.00033203 +C 9.25417200 10.09771120 8.08397980 0.12401661 0.64973926 0.02123013 +C 11.61829520 8.66566640 8.70076020 0.21515678 -0.37674591 0.03559245 +C 11.60307760 10.06023140 8.66659520 -0.11684495 0.33756652 -0.03242834 +C 9.26799100 8.70914180 8.10110440 0.40411957 -0.32110094 0.12053641 +C 10.43245020 7.99133320 8.40737820 -0.31079851 -0.00124842 -0.07516941 +C 10.48182220 12.29904500 8.39860380 0.02221737 0.02141486 -0.14938355 +C 7.99317960 10.85335480 7.76855480 -0.02395953 -0.06882009 0.00928236 +C 12.87136400 7.90790440 9.08158140 -0.42882072 -0.05043208 0.11415104 +H 11.43826460 11.55531620 11.88789080 0.12465637 0.11252175 -0.13418590 +H 10.46812860 11.48670740 13.39049600 -0.03414032 0.02007444 0.01359702 +H 8.01021800 11.42272780 13.10364000 -0.00145557 0.00836230 0.01851478 +H 7.40680040 11.47904200 11.41491440 -0.04667769 0.03490937 -0.05140266 +H 10.74400260 9.27349520 11.27788340 0.05313682 -0.05584479 -0.23861024 +H 11.36398060 9.22963220 12.95660440 0.07388769 0.00942919 0.04978373 +H 7.33494800 9.13531920 12.43990860 -0.30263109 -0.15791115 0.19362589 +H 8.35139240 9.23204700 10.96886440 -0.00559250 -0.03574015 -0.06614000 +H 12.52612540 10.59978700 8.88486740 0.11550593 0.07595806 0.03121897 +H 8.35455180 8.16788240 7.87419340 -0.22164694 -0.13283296 -0.05773078 +H 10.40021380 6.89791600 8.41279760 0.04874218 0.02971813 0.01617849 +H 11.50319500 12.67151820 8.53381880 0.09432784 0.04340576 0.02362849 +H 10.08289720 12.73381400 7.46927700 -0.01747356 0.02430575 -0.01953391 +H 9.87083780 12.67468980 9.22755440 -0.10914552 0.09433778 0.14607869 +H 7.70117400 11.52227260 8.59059340 0.00221728 0.05058409 0.10866150 +H 8.10708560 11.49163680 6.88140500 0.04303499 0.05868708 -0.10050523 +H 7.15874040 10.16947120 7.57831220 -0.08937901 -0.07405104 -0.01188527 +H 13.77062700 8.46113120 8.81550360 0.28634250 0.16332540 -0.08140465 +H 12.89995460 7.72698480 10.17016180 0.01986022 0.02332376 -0.01135702 +H 12.90815940 6.92442580 8.59566460 0.00988807 -0.04121919 -0.05318943 +O 9.34540060 9.07465340 12.79619420 -0.35912406 -0.10883106 0.09551586 +O 9.42112300 11.64705160 11.59388120 0.30561947 0.15988822 -0.17953036 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2,4-trimethylbenzene perturbation=0.1 energy=-204.66073107 stress="0.00028553623493243275 -1.789545523744045e-05 -2.558505689561988e-05 -1.789545523744045e-05 0.0003228140726093911 -6.756689530642789e-06 -2.558505689561988e-05 -6.756689530642789e-06 0.0003190553359496382" free_energy=-204.66073107 pbc="T T T" +C 10.62345280 11.19281440 12.48608780 0.02256147 0.18328987 0.00346512 +C 10.64506380 9.68063140 12.42187000 -0.03514435 -0.05209865 -0.02407632 +C 8.30824880 11.18363480 12.09683060 0.16107443 -0.16530234 -0.27360881 +C 8.33282780 9.66266840 12.01652920 0.16264505 0.27682432 0.43548328 +C 11.36490240 9.94552920 8.61593200 0.12584648 -0.20579025 0.14155249 +C 10.52847840 10.91373940 8.02596800 0.31115089 0.05147286 0.11602643 +C 9.56348720 8.28041120 8.46587180 0.04747070 0.16296921 -0.02307725 +C 10.86855940 8.64753740 8.81763960 -0.03856042 0.17882346 -0.07376242 +C 9.23624360 10.54099660 7.65808380 -0.00840437 0.41602237 -0.13042471 +C 8.75599280 9.26201780 7.87150820 -0.09785412 -0.57230415 0.13275566 +C 12.77066180 10.29365780 9.05141520 -0.17179702 -0.38254328 -0.30904462 +C 11.02025960 12.31668760 7.82111120 -0.02445657 0.05538459 -0.12403524 +C 9.03915840 6.90407000 8.76476920 0.00161365 0.07139564 0.00979035 +H 11.55658160 11.62052220 12.09193660 0.05890315 -0.00325693 -0.00913793 +H 10.49559640 11.52530860 13.53460520 0.00186778 0.00523649 0.07858343 +H 8.08569040 11.50312360 13.12624820 -0.05404262 0.06192277 0.23692780 +H 7.55121480 11.59665260 11.41817280 -0.05670554 0.05784685 -0.06343842 +H 10.86396700 9.35595460 11.39064460 0.04720138 -0.02648474 -0.10573415 +H 11.40227720 9.26889840 13.09952460 0.10390518 -0.04496599 0.08506710 +H 7.40223320 9.23912960 12.40414300 -0.18961517 -0.10441402 0.06627379 +H 8.47409920 9.35046580 10.97823200 0.06272827 -0.12067068 -0.41646236 +H 11.51974020 7.90101460 9.27547600 0.08429094 -0.07341681 0.04943473 +H 8.59500240 11.29057900 7.19002820 -0.07535131 0.02131641 -0.02143334 +H 7.73969920 9.00197280 7.57445440 -0.11132313 0.00809658 -0.03610365 +H 13.25950420 9.43648680 9.53684720 -0.02886915 0.02907404 0.00980763 +H 13.39410120 10.58632320 8.19210200 0.02653489 0.04314629 -0.02697930 +H 12.77663780 11.13391120 9.74633820 0.00518928 0.27926225 0.23775848 +H 11.21937620 12.81824660 8.77619280 0.01103518 0.04631274 0.19732789 +H 11.96009680 12.35319800 7.25130920 0.06974961 -0.05785680 -0.05019724 +H 10.28630280 12.92417140 7.28083380 -0.10833634 0.04634450 -0.05273081 +H 9.83722720 6.15476660 8.74570860 0.11702709 -0.10085419 -0.00855142 +H 8.58482400 6.86536140 9.76595120 -0.03997016 0.00288981 0.09816503 +H 8.26914320 6.60153400 8.04812180 -0.11714947 -0.04209135 -0.11258811 +O 9.38954780 9.13730200 12.83765720 -0.16848573 -0.05546384 0.00338821 +O 9.56894500 11.72926220 11.68224740 -0.09472999 0.00988295 -0.04042135 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2,4-trimethylbenzene perturbation=0.1 energy=-204.61694094 stress="0.0002768062735671146 1.1597710114332983e-05 3.3499458987986255e-05 1.1597710114332983e-05 0.0003495887923519499 -2.1967116198728645e-06 3.3499458987986255e-05 -2.1967116198728645e-06 0.00027055111426077305" free_energy=-204.61694094 pbc="T T T" +C 10.56770320 11.04911600 12.95929240 -0.29504625 -0.24867178 0.03802131 +C 10.58760440 9.55278020 12.66837220 0.35309367 0.24190401 0.07038418 +C 8.24632420 11.06803580 12.55626520 0.09302971 0.12379468 0.06566404 +C 8.28887040 9.58265260 12.26070900 0.09525131 -0.05810531 0.17972883 +C 11.10351120 9.07922820 7.69831200 -0.13746731 0.20361918 0.14680354 +C 11.55231360 9.99731120 8.68328380 -0.48802366 -0.07512496 -0.25479039 +C 8.84987020 10.05323900 7.78169220 0.04674206 0.01946194 -0.02198793 +C 9.76857420 9.12318280 7.26881660 0.25391960 0.42870887 0.47134780 +C 10.63484000 10.93583920 9.16860680 0.16955926 -0.03167940 0.03409344 +C 9.31390140 10.97012480 8.73625800 -0.22791001 -0.24388879 -0.29135981 +C 12.04616720 8.07101420 7.12361760 0.19094140 -0.13286509 -0.22410490 +C 12.95569400 9.96247200 9.19643800 0.08310600 0.07903608 -0.04400387 +C 7.40887340 10.03885120 7.32932300 0.22798714 0.11872793 0.52667820 +H 11.48884580 11.52755240 12.62845420 0.31813546 0.14527878 -0.11049796 +H 10.44792380 11.21333860 14.04473080 -0.01017582 0.02434546 0.15789051 +H 7.99673700 11.23309940 13.62298200 -0.00716218 -0.00629833 0.04582189 +H 7.49331680 11.57180760 11.93617680 -0.05434426 0.04461015 -0.06108043 +H 10.81195180 9.39072100 11.60240360 0.04068902 -0.04095158 -0.21872841 +H 11.35992660 9.05343840 13.27156780 0.01179210 -0.02804846 0.04248569 +H 7.35336160 9.09375820 12.56301600 -0.04545999 -0.04223071 0.05189839 +H 8.44786920 9.42058480 11.18495640 0.03307590 -0.03535528 -0.25780405 +H 9.43999880 8.41741360 6.51927820 -0.13074926 -0.31642711 -0.32311583 +H 10.95164360 11.65293220 9.92367440 0.05880518 0.08575895 0.09859610 +H 8.62696620 11.70794260 9.14811900 -0.04892265 0.10930029 0.07547182 +H 11.57678540 7.48352880 6.32226400 -0.02569562 0.00611343 0.01302056 +H 12.94753340 8.54744980 6.70210920 -0.01996073 0.01284212 -0.00083219 +H 12.40624360 7.36487100 7.88495920 0.02767065 -0.07986778 0.11170141 +H 13.21256060 8.98140020 9.60867320 0.05578718 -0.23606382 0.09818831 +H 13.68702380 10.16339560 8.40161100 0.10191709 0.03151974 -0.10180336 +H 13.10698520 10.70601020 9.98460340 0.02199846 0.12131887 0.10631606 +H 7.32227920 9.91132860 6.25486040 -0.02623280 -0.04730191 -0.46515675 +H 6.86587800 9.21036540 7.80388280 -0.08794159 -0.11450482 0.03216310 +H 6.89831940 10.96710420 7.61433740 -0.04711592 0.07031217 -0.02023135 +O 9.34714160 8.95390760 13.00223640 -0.42098725 -0.15864828 0.09623119 +O 9.50249500 11.69246020 12.25465900 -0.11030586 0.02938077 -0.06700912 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=0.1 energy=-131.85521304 stress="0.000342997995892364 -7.966082412079597e-05 4.454581291066609e-05 -7.966082412079597e-05 0.00038105540430065425 -1.296355203936827e-06 4.454581291066609e-05 -1.296355203936827e-06 0.0004114108840702415" free_energy=-131.85521304 pbc="T T T" +C 10.71011080 11.20361240 8.26474700 -0.05656752 0.08012108 0.16521273 +C 10.75537840 9.74558340 7.83854300 -0.44634851 0.25803390 -0.05627375 +C 8.39861440 11.05767260 8.60018980 -0.16796287 -0.02166783 0.21035006 +C 8.42386960 9.60721720 8.17021280 0.24950695 -0.20252761 -0.14958175 +C 11.06256140 8.69586860 13.07154060 -0.11427623 -0.14253654 -0.20787231 +C 10.45840640 9.00625240 11.70863740 -0.07906407 0.12020391 0.25142170 +H 11.46289680 11.79166680 7.72973080 0.12883842 0.09749396 -0.10357344 +H 10.90422300 11.28433620 9.35493320 -0.01423477 -0.02614861 -0.01456569 +H 8.50756260 11.11180880 9.70159560 0.02112634 0.01390717 -0.02290100 +H 7.45140420 11.53049320 8.30537780 -0.04210366 0.04150889 -0.01357558 +H 10.65566180 9.68426560 6.74118880 0.04086268 -0.01870441 -0.19745225 +H 11.68902080 9.27517860 8.14212180 0.33745508 -0.17139407 0.10349952 +H 7.68099960 9.01485740 8.71538400 -0.09293471 -0.05038373 0.10853848 +H 8.21781620 9.52275420 7.08481960 -0.01197814 0.03819441 -0.04711011 +H 11.88016920 7.96358500 12.96828080 0.11422041 -0.05891991 -0.00079356 +H 10.29784680 8.25970680 13.72808000 -0.05641849 0.01553638 0.06982501 +H 10.05260500 8.10062640 11.23658860 -0.04187132 -0.01612312 -0.00376350 +H 11.24477060 9.39756960 11.03708800 0.09155023 0.06316033 -0.10287366 +H 12.29920620 10.21118300 13.27796500 0.19036384 0.08221074 -0.09870730 +H 9.67577220 10.60280680 12.48129720 0.19228039 0.36384308 0.38455162 +O 9.70107440 9.00515280 8.45316260 -0.15212945 -0.09216880 0.10766497 +O 9.44080040 11.79560700 7.96137620 0.22990915 0.03167489 -0.10417359 +O 11.50139560 9.89271520 13.72795420 -0.15452639 0.02947288 0.17061265 +O 9.38748060 9.94756100 11.83265940 -0.16569739 -0.43478700 -0.44845924 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=0.1 energy=-132.05304655 stress="0.00031411363358223836 -1.4480363587140417e-06 3.7431747050493475e-05 -1.4480363587140417e-06 0.00045157184957470085 5.2163075478076536e-05 3.7431747050493475e-05 5.2163075478076536e-05 0.00030119830344237667" free_energy=-132.05304655 pbc="T T T" +C 10.66886000 11.29064400 8.23656260 0.29146226 -0.17921059 -0.09563829 +C 10.64730440 9.80101900 7.91733760 0.00982931 0.14005194 0.22197975 +C 8.34682280 11.28085900 8.53013640 -0.18096650 -0.19051965 0.04149718 +C 8.30480180 9.78775040 8.22526940 0.26511663 0.25621973 -0.00624293 +C 9.84650000 9.03611960 12.38023520 0.28835677 0.00132358 -0.05670344 +C 10.67219380 9.52621860 13.55982300 -0.09607719 -0.05755203 -0.23779800 +H 11.46229780 11.79485020 7.66414140 -0.00985716 0.00409279 -0.00637253 +H 10.85721440 11.43625540 9.31351220 0.01775628 0.00690031 0.13632196 +H 8.42684340 11.43101700 9.62267580 0.05050099 0.03112739 0.09271533 +H 7.42812000 11.77150520 8.17545700 0.01942375 0.02423511 -0.03612550 +H 10.54240480 9.64126480 6.83455500 -0.01146200 -0.02924598 -0.20821872 +H 11.55728020 9.30292220 8.27666400 0.05895620 -0.01523821 -0.00212728 +H 7.51971900 9.28222700 8.78837660 -0.20643125 -0.12637479 0.18866185 +H 8.13284240 9.63008140 7.15059960 -0.03498732 -0.03980151 -0.22026520 +H 8.79070720 9.32410880 12.51481520 -0.14516875 0.06218054 0.02150537 +H 9.90941660 7.93525860 12.32266760 -0.01748593 -0.07300022 -0.02028923 +H 10.30173760 9.08608860 14.48792820 -0.09967135 -0.13943211 0.23401546 +H 10.56448220 10.61937760 13.63566960 0.00396379 0.23446055 0.00795181 +H 10.00068060 9.28641280 10.39771700 -0.18690300 -0.14620302 -0.33775981 +H 12.29764780 9.38070880 12.53326980 0.11078711 0.08651892 -0.35010451 +O 9.54837660 9.16133680 8.59506280 -0.07627305 -0.09776791 0.05181802 +O 9.44093260 11.90368460 7.86287640 -0.19687010 0.20124944 -0.16177428 +O 10.41322540 9.63890500 11.20933820 0.15405945 0.15703372 0.43559391 +O 12.04231820 9.15691380 13.44084660 -0.00805894 -0.11104801 0.30735908 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=0.1 energy=-131.84771254 stress="0.000338829760060371 2.289630838682626e-05 3.367948907721323e-05 2.289630838682626e-05 0.0003426543883319659 -6.549693001237433e-05 3.367948907721323e-05 -6.549693001237433e-05 0.000415636610442793" free_energy=-131.84771254 pbc="T T T" +C 10.61475300 11.30250260 8.15150820 -0.05798196 0.36916026 0.18251900 +C 10.64509600 9.84665620 7.77210260 -0.19472720 -0.41147496 -0.18096644 +C 8.30994360 11.16128280 8.57853460 0.22980239 0.03122930 0.02442965 +C 8.33167820 9.70054500 8.18762120 -0.04161454 -0.29072862 -0.12301884 +C 10.72608080 9.27907400 11.60697620 0.01105217 0.21213309 0.33284497 +C 11.57991760 8.82212900 12.78167060 0.02542825 -0.32963806 -0.46379424 +H 11.34517940 11.87871100 7.57081360 0.09269347 0.04506051 -0.09006072 +H 10.85273760 11.42402900 9.22733520 0.00760452 -0.03129539 0.02521791 +H 8.46262560 11.25317500 9.66916560 0.00490437 0.02021300 0.10188488 +H 7.35808240 11.62674940 8.30573320 -0.15540807 0.09250751 -0.04813020 +H 10.51992840 9.73398340 6.67484100 -0.00731114 0.03856032 0.02248016 +H 11.59226680 9.37852460 8.06171740 0.16215694 -0.05023634 0.05178124 +H 7.60500120 9.11882280 8.77375860 -0.03057325 0.02341408 0.02309302 +H 8.08923580 9.58806340 7.11038680 -0.01282705 0.04419075 0.01432948 +H 10.81115680 8.60719540 10.74828380 0.02906107 -0.19650232 -0.22279925 +H 11.04675920 10.28312580 11.29571940 0.02276886 0.05828785 -0.03713358 +H 12.63754400 8.78259880 12.47781300 0.05845010 0.00675317 -0.01045996 +H 11.28522500 7.79175500 13.07081820 -0.02976225 -0.06062622 0.02770910 +H 8.94405180 8.55328100 12.03125900 -0.04566609 -0.07807800 0.00239904 +H 10.54587960 9.92299120 13.97403840 -0.23924501 0.06156882 0.03793822 +O 9.61193300 9.10929320 8.44630440 0.10063421 0.10228037 0.00168218 +O 9.33590900 11.88312140 7.88012940 -0.08124044 0.00410654 -0.01784896 +O 9.35243620 9.43514780 12.01277460 -0.02074284 0.07592280 -0.00693170 +O 11.48822700 9.70513020 13.87524860 0.17254348 0.26319153 0.35283502 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=0.1 energy=-132.06974098 stress="0.0003450516271570351 4.561700567288668e-06 1.4825269381436728e-06 4.561700567288668e-06 0.00044295366739631806 4.2731112856842904e-05 1.4825269381436728e-06 4.2731112856842904e-05 0.00032945314714206574" free_energy=-132.06974098 pbc="T T T" +C 10.62285000 11.40696180 7.93551800 0.08517617 -0.16451411 0.05124581 +C 10.68463260 9.88392040 7.90706460 0.18741917 0.22146334 -0.17663216 +C 8.32195280 11.31942680 8.37588620 -0.02050120 -0.21758702 -0.46054478 +C 8.36372940 9.79728400 8.34568760 0.06145051 0.15420732 0.29064418 +C 10.23667480 8.53376160 12.17504960 -0.01132798 0.00039484 0.14973639 +C 10.46961020 8.89060120 13.63124220 0.14277435 -0.00416167 -0.15136574 +H 11.35395140 11.84560460 7.24250420 0.03124117 -0.00930382 -0.03697922 +H 10.84104360 11.76624580 8.95955040 0.02713130 0.02074990 0.06501598 +H 8.46145880 11.67739440 9.40078700 0.05737950 0.12805744 0.38839802 +H 7.35858720 11.68635960 7.99274320 -0.00271029 0.01684491 -0.00287179 +H 10.55627340 9.51933600 6.87067960 -0.03055902 -0.01574319 -0.01983223 +H 11.64526940 9.52180480 8.29517580 0.06269058 -0.04154894 0.04436363 +H 7.64844480 9.36652360 9.06087560 -0.00559114 -0.01458102 0.01072892 +H 8.13790640 9.42613120 7.33760040 -0.04194937 -0.07510089 -0.23716597 +H 9.30553620 7.94706440 12.08517060 -0.12049365 -0.06135443 -0.00449060 +H 11.07073800 7.91272180 11.81072380 0.13976057 -0.08330069 -0.07167254 +H 10.57804060 7.97961880 14.23247880 0.02773524 -0.10611326 0.06102492 +H 9.59985720 9.44972360 14.00659660 -0.20238787 0.12735406 0.08720702 +H 10.01283900 9.56522760 10.50223480 -0.04020330 -0.05954727 -0.28955599 +H 11.63541640 10.34746400 13.12920480 -0.00614840 0.22447588 -0.22199050 +O 9.66719940 9.32115680 8.74152960 -0.18287086 -0.09130152 0.11269007 +O 9.33835000 11.86392680 7.52230580 -0.21989353 0.08665387 -0.02342235 +O 10.15634740 9.75947920 11.45190900 0.02429495 0.19806538 0.21250342 +O 11.66697920 9.65082180 13.80361940 0.03758311 -0.23410910 0.22296548 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=0.1 energy=-132.02256879 stress="0.0003044072442877579 1.0021872614757356e-05 -1.8720944751411516e-05 1.0021872614757356e-05 0.00047960785348141814 4.921848751021296e-05 -1.8720944751411516e-05 4.921848751021296e-05 0.0002906340374430709" free_energy=-132.02256879 pbc="T T T" +C 10.72511400 11.28241340 8.43347860 -0.33760318 -0.31687716 0.23048601 +C 10.84917280 9.76899900 8.32271740 0.02269081 0.23682399 0.32704620 +C 8.41187960 11.09257720 8.72549420 0.01629964 -0.22700778 0.12566882 +C 8.49949480 9.57686500 8.62606100 0.15357520 0.05103684 -0.07578374 +C 10.73222200 10.25301240 12.52776880 0.11170833 -0.15956195 -0.06201735 +C 10.08866220 8.89410320 12.76708580 0.03242581 0.25214851 0.16645404 +H 11.46794200 11.77625080 7.81542040 0.32058335 0.22939698 -0.27840479 +H 10.86413120 11.58716580 9.48680840 0.03860491 -0.00287104 0.03986507 +H 8.48601840 11.39472480 9.78685220 0.03261600 0.04079729 0.11138279 +H 7.45604080 11.44809880 8.33072560 -0.17596427 0.08964504 -0.11798392 +H 10.81439260 9.45888260 7.27239160 -0.01044800 -0.09062720 -0.34543396 +H 11.78286860 9.42697700 8.78314140 0.11283698 -0.03551266 0.00224536 +H 7.77218380 9.08665240 9.28551720 -0.03507636 -0.01984164 0.05763818 +H 8.32088720 9.25736040 7.58231260 -0.00135193 -0.01472002 -0.04128938 +H 11.13221960 10.65038740 13.47669640 0.02875650 0.03162597 0.08900818 +H 9.98084660 10.95893660 12.14876700 -0.03496317 0.06173006 -0.05251620 +H 9.40658140 8.97539000 13.63151320 -0.00802301 0.00022822 0.02182786 +H 10.88188740 8.17725360 13.05580380 0.14421961 -0.13460149 0.03777158 +H 12.48018940 9.65345620 11.85186200 0.37994736 -0.31484310 0.21332818 +H 9.76500940 8.64956080 10.83305900 0.10637834 0.05135548 -0.18972709 +O 9.79811980 9.11609140 9.04510600 -0.17515781 -0.06678738 0.05233525 +O 9.44185740 11.71511540 7.96447360 0.03833254 0.11343738 -0.12489467 +O 11.76439840 10.20673620 11.52100920 -0.49357336 0.36575984 -0.16582775 +O 9.33163980 8.41388680 11.68234780 -0.26681430 -0.14073417 -0.02117866 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=0.1 energy=-131.8288749 stress="0.0003316498712449568 1.948005581582882e-05 -6.105946668423637e-05 1.948005581582882e-05 0.0003533840043910345 -6.934622472803469e-06 -6.105946668423637e-05 -6.934622472803469e-06 0.0003678071270979815" free_energy=-131.8288749 pbc="T T T" +C 10.60712820 11.29383000 8.11204740 -0.00755291 0.26047653 0.05998522 +C 10.64921600 9.80132340 7.85765340 -0.67885028 0.12645825 -0.09040993 +C 8.30495040 11.18030300 8.54253940 -0.03855100 -0.24008375 0.12964706 +C 8.33532680 9.68024960 8.27573140 -0.22271048 0.17008058 -0.07516102 +C 11.17841100 9.42799640 11.71172220 -0.07650282 -0.15143412 0.39013842 +C 9.93171480 8.77121160 12.28467480 0.29580471 0.39367478 0.35508749 +H 11.33380320 11.82590940 7.48350320 0.03386474 0.01331985 -0.06241764 +H 10.84927500 11.50462140 9.17233260 0.00959037 -0.00684239 0.06990170 +H 8.44318180 11.36185440 9.62762660 0.01968868 0.01812535 0.05980547 +H 7.35019320 11.61703500 8.23395460 -0.16844023 0.07219682 -0.06286207 +H 10.50549320 9.60908820 6.78036320 0.01647125 -0.06181087 -0.13898866 +H 11.59190480 9.36846780 8.17737840 0.38932011 -0.19340783 0.15957843 +H 7.59647120 9.15101780 8.89632920 0.00792760 0.00270783 0.02237554 +H 8.10331180 9.49070460 7.20858220 -0.00942629 -0.00768659 -0.03061460 +H 10.99336380 9.73172240 10.68145240 -0.06503838 0.11791889 -0.37072039 +H 12.01206060 8.71828180 11.73121640 0.13123082 -0.12657723 -0.02241201 +H 9.64736720 7.91607400 11.67717140 -0.10473215 -0.38516741 -0.21728572 +H 9.09639440 9.49734360 12.25315880 -0.12819011 0.07619760 -0.01554760 +H 10.96511940 11.24932040 12.43503460 -0.07197939 0.09057626 -0.01206265 +H 10.64504300 9.00161720 14.07771720 0.21576355 0.32907499 0.16458903 +O 9.60901280 9.13753520 8.60011320 0.38808813 -0.14529239 0.08116349 +O 9.32018800 11.84708840 7.80175440 0.24183682 0.00738452 -0.14757838 +O 11.61226940 10.52970100 12.52953060 0.07452928 -0.00353900 0.04208300 +O 10.14313880 8.31048600 13.62214940 -0.25214201 -0.35635066 -0.28829420 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=0.1 energy=-132.05651223 stress="0.000312119689869338 3.171892495511816e-05 -1.97157664079678e-05 3.171892495511816e-05 0.0004278176582415401 6.1250924976672835e-06 -1.97157664079678e-05 6.1250924976672835e-06 0.0003296638667316647" free_energy=-132.05651223 pbc="T T T" +C 10.77639420 11.43936660 8.11443540 -0.03549634 0.20383499 -0.07052890 +C 10.98207020 9.95829620 7.91766180 0.05090386 -0.32899302 -0.01955415 +C 8.53008140 11.06450040 8.67896740 0.02788855 0.29387360 -0.04814499 +C 8.72758500 9.57380420 8.50022320 -0.15781243 0.06914001 0.04627564 +C 9.87935340 8.52868540 12.16802400 0.07758728 -0.24477364 -0.03242862 +C 9.75027600 9.97191360 12.61888520 0.32662588 0.03586136 -0.20611750 +H 11.40417360 12.02068400 7.42485820 0.04665683 0.00248090 -0.02943196 +H 11.03166160 11.72214680 9.14941340 0.06529335 0.03526964 0.18279845 +H 8.69995960 11.34957540 9.73503420 0.02286343 -0.01668677 0.06585517 +H 7.51161020 11.37013820 8.39836800 -0.01448114 -0.03885742 -0.02907753 +H 10.80254740 9.68003780 6.86266580 -0.00964382 0.01324746 -0.03835685 +H 11.99903320 9.64720880 8.19778720 0.00370027 0.01327352 0.02230114 +H 8.10619000 9.00869280 9.20471960 -0.06454303 -0.08220660 0.09232928 +H 8.45609660 9.28146100 7.47545580 -0.04915753 -0.07414351 -0.22674263 +H 8.94291320 8.18779340 11.69157680 -0.09739271 -0.00398949 -0.03158796 +H 10.06606060 7.87670240 13.03895540 0.04027911 0.05568400 -0.04969740 +H 8.95760680 10.07993800 13.36325280 -0.18842023 0.02023038 0.21536969 +H 9.48712180 10.60151940 11.74482380 -0.03418227 0.05572722 -0.02126849 +H 10.72292320 8.66013180 10.40157140 -0.21838491 0.20456206 -0.60921230 +H 11.67567420 10.06023580 12.66172680 0.27833135 -0.15362194 -0.22618173 +O 10.08273300 9.20211120 8.75520340 0.29236600 -0.01593921 0.02301148 +O 9.42373240 11.80653420 7.83544300 -0.17871797 -0.05538174 0.00196123 +O 10.99783700 8.36133140 11.28362940 0.13523859 -0.15730033 0.74084964 +O 10.96638460 10.43001320 13.21118600 -0.31950213 0.16870854 0.24757933 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=0.1 energy=-131.87554032 stress="0.0003416994561602331 -2.5230433071614574e-05 3.98543513686503e-05 -2.5230433071614574e-05 0.00041441057832217746 2.1668254017253978e-05 3.98543513686503e-05 2.1668254017253978e-05 0.00036299493604494376" free_energy=-131.87554032 pbc="T T T" +C 10.66357600 11.14232740 8.23603560 0.04890268 0.25993648 -0.03669245 +C 10.67264040 9.64474220 8.01422240 0.24115879 0.08624329 -0.14468542 +C 8.33602140 11.09580800 8.51849080 0.06419829 -0.17248115 -0.57626183 +C 8.34052660 9.58858160 8.28687160 0.19001504 0.16393601 0.00972927 +C 9.76673300 9.52073580 12.23918700 -0.14435009 0.16634806 -0.11087114 +C 10.73873560 8.87267800 13.19934440 -0.01447856 -0.07615485 0.05419841 +H 11.44752120 11.64448280 7.64821580 0.02574218 -0.06842253 -0.00868997 +H 10.81657240 11.36758260 9.30488760 0.04205287 -0.01435306 0.15337392 +H 8.42545280 11.30964040 9.58595220 0.04471294 0.09476739 0.46231216 +H 7.41322720 11.54496660 8.12670240 -0.05771557 0.03913690 -0.00053304 +H 10.60713120 9.43219740 6.93192940 -0.00739637 -0.04219735 -0.15278920 +H 11.59521860 9.19630360 8.40551900 0.07750205 -0.04700174 0.04786233 +H 7.56128660 9.09594460 8.88026680 -0.06846894 -0.08053826 0.08684224 +H 8.16740820 9.37327760 7.21486160 -0.01154829 0.00085302 -0.04807188 +H 8.75373080 9.56389380 12.67736580 -0.03909725 -0.01810570 0.05627986 +H 9.71220860 8.96399280 11.29628600 0.02824629 -0.09528169 -0.11489543 +H 10.41160440 7.84885960 13.43695040 -0.02355936 -0.03403347 0.00320196 +H 10.75654840 9.44386380 14.14883080 0.00323816 0.05111295 0.10924742 +H 10.14729640 11.42286080 12.63153620 -0.00858757 0.02034818 0.03177600 +H 12.21545060 9.62075840 12.20386100 0.07840505 0.31924377 -0.17167298 +O 9.59478940 9.01911780 8.69407860 -0.40086771 -0.20837841 0.23121697 +O 9.42129620 11.71199420 7.80452040 -0.18758646 -0.04069604 0.03766247 +O 10.21404080 10.83847620 11.85489600 0.04132010 0.01280146 -0.01527227 +O 12.04530240 8.77579220 12.64767860 0.07816174 -0.31708325 0.09673260 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=0.1 energy=-132.03527277 stress="0.00021767787987435352 3.039551280912063e-05 -1.2837198928623888e-05 3.039551280912063e-05 0.0005091190006209832 -6.564251321273556e-06 -1.2837198928623888e-05 -6.564251321273556e-06 0.00033088227796963744" free_energy=-132.03527277 pbc="T T T" +C 10.60593360 11.27177140 8.19015240 -0.15537307 -0.13627259 -0.29318205 +C 10.62878940 9.76068920 8.00579140 -0.24001657 0.13103805 -0.05159444 +C 8.27113560 11.21180340 8.47755600 0.22359801 -0.22959023 0.06570876 +C 8.29081500 9.69751420 8.30179100 -0.19090667 0.28157187 -0.07722385 +C 11.28609680 9.69551080 11.82187960 0.37463999 -0.15943573 0.17897215 +C 11.37338560 8.59099500 12.87118080 0.02400717 0.06699047 -0.36536477 +H 11.38135840 11.74750580 7.57622680 0.05031567 0.04213310 -0.05389295 +H 10.77768620 11.52155340 9.24484660 0.03341046 0.07498563 0.29805050 +H 8.35299420 11.45898720 9.55053820 -0.00209073 0.04079000 0.11737604 +H 7.35036700 11.64341820 8.07850740 -0.20766332 0.06390296 -0.09333172 +H 10.53202980 9.50439280 6.93423740 -0.00483498 0.00013509 -0.01314170 +H 11.55084220 9.32134540 8.39578120 0.16782612 -0.08988970 0.09462033 +H 7.51196040 9.21941720 8.90330680 -0.12076551 -0.09098945 0.13452751 +H 8.12715580 9.44246020 7.24242160 -0.00379869 -0.05099334 -0.16326534 +H 11.92578580 9.44287660 10.95690260 0.03499758 -0.02087221 -0.04848626 +H 11.66048700 10.63402460 12.25902880 0.04086197 0.08676388 0.04224251 +H 12.40708040 8.47463780 13.21213340 0.23005781 -0.02557718 0.07585737 +H 11.05238000 7.63383600 12.41765900 -0.03213473 -0.09480214 -0.03348847 +H 9.77960160 9.48293460 10.56737220 -0.04733660 -0.07359383 -0.15832189 +H 9.72045760 9.18232740 13.67032080 -0.00143528 0.00018168 0.01544338 +O 9.54002980 9.14889960 8.73254920 0.31492709 -0.09486039 0.10978202 +O 9.34981820 11.81236460 7.75514940 0.13701102 0.04584166 -0.05975601 +O 9.93889620 9.90972720 11.43650380 -0.39035307 0.15613299 0.01373087 +O 10.59391740 8.90478200 14.01011760 -0.23494368 0.07640941 0.26473801 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=0.1 energy=-132.10596097 stress="0.0003431510127300942 -9.839308472825271e-06 -6.118236824043413e-05 -9.839308472825271e-06 0.0004629874511772679 2.266707648115995e-05 -6.118236824043413e-05 2.266707648115995e-05 0.0001923497297358641" free_energy=-132.10596097 pbc="T T T" +C 10.66175340 11.32688920 8.09065180 -0.04644085 -0.46152893 -0.44902654 +C 10.79188060 9.84187680 8.41273860 -0.15585339 0.41310287 0.40063620 +C 8.35990220 11.24028060 8.53280360 0.01137192 -0.16827529 -0.02869718 +C 8.46072500 9.76020280 8.87354240 0.16029987 0.36931009 0.12152119 +C 10.78047920 10.03291340 12.81836240 -0.01762865 -0.15944833 0.11954865 +C 11.27490960 8.63562200 12.47839360 -0.10635768 -0.06041135 -0.09838611 +H 11.37127680 11.60599480 7.29973580 0.05451784 0.04171298 -0.01177687 +H 10.85954800 11.92572100 8.98376180 0.08337369 0.21448179 0.36513642 +H 8.47331340 11.84120680 9.45157360 0.02481838 0.08897124 0.12994616 +H 7.38518240 11.46359020 8.08363280 -0.09221727 0.04555180 -0.07956668 +H 10.67744120 9.23017120 7.51356180 -0.04376189 -0.17248288 -0.29664706 +H 11.75342580 9.63085520 8.88954140 0.15623817 -0.07571195 0.07147511 +H 7.76490020 9.48375740 9.66748020 -0.20013134 -0.06575445 0.18520277 +H 8.26841620 9.14833520 7.98961160 -0.08971869 -0.23304430 -0.35119615 +H 11.47730840 10.50376440 13.52598360 0.07684551 0.04834043 0.07135956 +H 9.79606340 9.94982000 13.31530200 -0.07243596 -0.00358346 0.03856757 +H 11.45484740 8.07438660 13.40813940 -0.02766030 -0.02956461 0.03140068 +H 12.23638540 8.71110940 11.93859860 0.08853056 0.01134358 -0.03977529 +H 10.20573220 10.44585200 10.98585280 -0.09024749 -0.09192126 -0.12647299 +H 10.20334700 8.27382280 10.86155660 -0.09748232 0.38172816 -0.77280128 +O 9.77543020 9.46118920 9.37512780 0.23802891 -0.05949539 -0.02595121 +O 9.35705340 11.61086700 7.57759080 -0.09933817 0.07732828 -0.03658794 +O 10.71166040 10.89738020 11.69052940 0.07779948 0.22487458 -0.08186980 +O 10.32664020 7.86734360 11.72506120 0.16744967 -0.33552359 0.86396077 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=0.1 energy=-156.82977563 stress="0.00033983111033547293 -2.316083602659945e-05 -2.2216645492072332e-05 -2.316083602659945e-05 0.0004360449159788414 1.2566922858945764e-05 -2.2216645492072332e-05 1.2566922858945764e-05 0.0003680826522768344" free_energy=-156.82977563 pbc="T T T" +C 10.45249540 10.92564320 12.46598020 0.02709580 -0.23806072 -0.47172511 +C 10.53068700 9.40842280 12.32223120 -0.46381937 0.31343091 -0.12971440 +C 8.13353060 10.84480720 12.07703340 0.04314561 0.07798378 -0.08054915 +C 8.20990580 9.33579180 11.92749700 0.05746375 0.18513952 -0.21214140 +C 10.25692840 8.86801440 6.91880240 0.15174676 0.27704105 0.20061334 +C 10.92170440 8.57177300 8.25804120 -0.16808247 -0.11085064 -0.20702458 +C 10.42065960 11.17441800 7.35810660 0.19102088 -0.24436304 -0.09516594 +C 11.07661760 10.87357360 8.68537600 0.22170087 0.02052377 0.33683551 +H 11.36634260 11.39546320 12.08030680 0.08990642 0.05293067 -0.00100823 +H 10.32168320 11.19728960 13.51715020 -0.06314991 0.11349773 0.43084495 +H 7.90522720 11.10799660 13.12562500 -0.02991673 0.01402292 0.11736019 +H 7.35715660 11.27124000 11.42650580 -0.03103603 0.00700545 -0.03502613 +H 10.77686060 9.14589240 11.27975460 0.04844242 -0.03085714 -0.13451012 +H 11.29409340 8.99575700 12.97897960 0.21383790 -0.17620950 0.25209981 +H 7.29736440 8.86089500 12.29453560 -0.23410779 -0.11672528 0.08360162 +H 8.34181140 9.07602340 10.85838680 0.00057963 -0.00289737 -0.07030535 +H 9.52679160 8.09462700 6.66199600 -0.15047837 -0.10805677 -0.03516450 +H 11.02433160 8.91711720 6.12476940 0.08403535 0.00007168 -0.08871026 +H 11.19243940 11.31065000 6.57785900 0.08218292 0.05790648 -0.08458687 +H 9.80936980 12.07682320 7.42125120 -0.14445652 0.22553922 0.01293884 +H 10.13820440 8.42164980 9.02201980 -0.12684114 -0.00253827 0.13683389 +H 11.52765900 7.66062080 8.19917780 0.10700156 -0.12674825 -0.01109452 +H 11.82104900 11.64291800 8.95110360 -0.04716416 -0.02898642 -0.05914063 +H 10.31494060 10.84126020 9.48666380 -0.04903779 0.00241398 -0.01535731 +O 9.28043500 8.80357300 12.69397600 0.36044979 -0.17334726 0.24589450 +O 9.37065020 11.45836960 11.68718060 -0.01411403 -0.04495590 0.03372050 +O 11.79491940 9.62385540 8.64975840 0.05436207 0.25687048 -0.02900724 +O 9.54512900 10.11216600 6.97725980 -0.21076740 -0.19978106 -0.09051139 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=0.1 energy=-156.78169694 stress="0.00035436066949754363 2.8281750845530755e-05 -6.643148365681108e-05 2.8281750845530755e-05 0.0004162409570469249 3.34387041381549e-05 -6.643148365681108e-05 3.34387041381549e-05 0.0003820359828333853" free_energy=-156.78169694 pbc="T T T" +C 10.48304800 10.89936660 12.79625080 0.40711051 -0.28085405 0.21201761 +C 10.47894860 9.41888860 12.42792680 -0.18667303 0.20089441 0.10164658 +C 8.19325940 11.02836020 12.36174600 -0.00673358 -0.22857452 -0.05411986 +C 8.17858220 9.55232920 11.98352580 0.02818503 0.09819471 0.00838816 +C 11.79507520 10.50550020 7.22771960 0.21762074 -0.13942828 -0.34351998 +C 11.23052020 10.55277260 8.62159020 -0.27490072 0.08846243 0.37295697 +C 10.10411640 9.01028660 6.58271780 0.12444097 -0.27322283 0.34406882 +C 9.54154480 9.05257880 8.00071660 -0.07238846 -0.26667193 -0.33547601 +H 11.44481180 11.36224300 12.52403880 -0.00623961 0.01174707 -0.00644427 +H 10.34151300 11.00186240 13.89117100 -0.01518539 0.01436805 0.05839747 +H 7.94163660 11.13544600 13.43037580 -0.01929821 0.03639482 0.20375148 +H 7.46217740 11.58898040 11.76974660 -0.06688126 0.10407933 -0.11644739 +H 10.72066360 9.30781020 11.36142520 0.07812080 -0.04078207 -0.27674071 +H 11.20679140 8.85695260 13.02306740 0.10902561 -0.05447653 0.10147115 +H 7.22199140 9.08219180 12.25441700 -0.01584283 0.00707363 0.01484220 +H 8.33870920 9.45478060 10.89416680 0.01814076 -0.01173225 -0.08138427 +H 12.89194940 10.60912860 7.23558640 -0.03809835 -0.00266442 0.02971549 +H 11.36978660 11.32103040 6.61819140 -0.07740017 0.13748940 -0.08183063 +H 9.60369480 9.76546220 5.96215700 -0.14846461 0.22661659 -0.18693843 +H 9.96300700 8.01795840 6.13344880 -0.03923614 -0.04741405 -0.03945560 +H 11.73303620 9.79877540 9.25389720 0.07501099 -0.11154108 0.07457583 +H 11.36580700 11.54262200 9.08632140 -0.02513086 -0.02948220 -0.04697722 +H 8.44897900 8.93796760 7.98534600 -0.08729713 -0.00034449 0.01688009 +H 9.97426960 8.22844540 8.59919600 0.06161520 -0.08969299 0.03596696 +O 9.19881520 8.83734620 12.69139380 -0.04914036 -0.08268330 0.05716069 +O 9.47387460 11.60788140 12.10400020 -0.24106302 0.25144941 -0.24441388 +O 9.81544880 10.29870240 8.61592080 0.15947068 0.38947779 0.15541029 +O 11.51472980 9.24419500 6.59946200 0.09123244 0.09331736 0.02649847 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=0.1 energy=-156.77528486 stress="0.00043469187538902333 7.152716405434644e-05 9.414043248533215e-06 7.152716405434644e-05 0.0004183728630775437 -1.8846729884825443e-05 9.414043248533215e-06 -1.8846729884825443e-05 0.0004266284947153312" free_energy=-156.77528486 pbc="T T T" +C 10.61836880 10.96487440 12.55967920 0.00610161 0.01873581 -0.20074087 +C 10.55218400 9.45989220 12.71019920 -0.04318532 -0.26312077 0.05819022 +C 8.33365640 11.01239160 12.02802920 -0.15307192 -0.17311710 -0.00650367 +C 8.26362600 9.49799820 12.18268520 0.08519612 0.23844236 0.33056738 +C 10.01567080 8.68232180 8.33808840 0.31996474 0.26634192 -0.32562019 +C 11.48228860 9.08831880 8.43504140 -0.10910331 -0.23030658 -0.27356548 +C 9.63419860 10.47197440 6.84298780 0.38824744 -0.49244856 0.17248634 +C 11.11108400 10.84512440 6.92730700 -0.19291489 -0.13383479 -0.25365743 +H 11.59580860 11.27247280 12.16080780 0.03353552 0.03471680 -0.00190952 +H 10.46244760 11.44636580 13.54001300 -0.04125646 0.08575195 0.14771075 +H 8.06225260 11.49798380 12.98508720 -0.00824981 0.02891384 0.07205640 +H 7.63939680 11.35012420 11.24668560 -0.02371118 0.03792652 -0.05243652 +H 10.81145900 8.96903120 11.74979440 0.02405815 0.03606181 -0.03497403 +H 11.24806420 9.10314060 13.48348320 0.04025587 0.02131630 0.02201371 +H 7.28972620 9.18704800 12.57865580 -0.11352837 -0.03076398 0.03306262 +H 8.42422640 9.02127460 11.20797760 0.05930904 -0.15333945 -0.30871949 +H 9.65775040 8.27115220 9.28252360 -0.11282116 -0.11212433 0.28019955 +H 9.89332320 7.92554820 7.54179560 0.00800440 -0.12107342 -0.06154308 +H 9.46943320 9.79671480 5.97991080 -0.00005995 -0.00752988 -0.03455725 +H 9.01689520 11.35936460 6.72733180 -0.26589472 0.31435295 -0.01320130 +H 11.61688100 9.78707480 9.27472760 0.03568391 0.16746662 0.17751560 +H 12.12024980 8.20607980 8.58714220 0.05388989 -0.01047288 0.00976628 +H 11.46420400 11.24023220 5.96419240 0.01411217 0.05190181 -0.02911441 +H 11.25750780 11.60554460 7.70612740 0.03621042 0.22542024 0.22680700 +O 9.24696620 9.03714720 13.12255100 -0.03525425 0.03033149 -0.05480885 +O 9.63616860 11.42430300 11.62330620 0.20298405 0.08012168 -0.03735661 +O 11.91639740 9.70002520 7.20959060 0.00579436 -0.14046448 0.16922668 +O 9.20385800 9.81906960 8.04835140 -0.21429635 0.23079410 -0.01089385 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=0.1 energy=-156.78411481 stress="0.0003778087709816618 6.096381555688221e-06 -1.8431731943045467e-05 6.096381555688221e-06 0.0004932771142331227 6.688850567953564e-06 -1.8431731943045467e-05 6.688850567953564e-06 0.00026347736854955364" free_energy=-156.78411481 pbc="T T T" +C 10.45012660 10.92977900 12.47591340 0.06265421 -0.15212905 0.04381221 +C 10.47600340 9.41100040 12.60363640 -0.20003241 0.29968212 0.59554022 +C 8.12461460 10.86427180 12.13447580 0.27379312 -0.21193931 -0.02424766 +C 8.15746900 9.34462080 12.26127960 -0.30523462 0.24931248 -0.11046642 +C 9.53558540 10.10177740 8.39334060 0.27160708 -0.08741234 -0.49677766 +C 10.49211180 8.95561080 8.66811800 -0.00250518 -0.21060051 -0.07086582 +C 10.90099480 10.76846400 6.58982120 -0.25588730 -0.06860690 0.03925279 +C 11.85551580 9.63705160 6.88459900 0.24444784 -0.26174088 0.06825641 +H 11.37496200 11.29704780 12.01281220 0.07829589 0.04363067 -0.04849632 +H 10.34328160 11.39192260 13.47655980 -0.00520306 -0.00902913 0.04851196 +H 7.91465520 11.31662480 13.11812640 -0.02296513 0.06875504 0.14999002 +H 7.36295220 11.18756500 11.42141760 -0.19326788 0.06754941 -0.16029245 +H 10.68643700 8.95790180 11.63367680 0.08614704 -0.22481876 -0.44157237 +H 11.24296400 9.09135860 13.32653340 -0.03584164 -0.00767015 -0.02643812 +H 7.22610360 8.97107740 12.70998940 -0.04258883 -0.02202773 0.03444747 +H 8.26837540 8.89038120 11.25945500 0.01077063 -0.04660436 -0.14333150 +H 9.11285900 10.48711540 9.31847800 -0.11737198 0.14369536 0.29714497 +H 8.72907600 9.75484580 7.71902420 -0.08093421 -0.01180427 -0.02058432 +H 10.15561680 10.43945980 5.83995620 -0.04520997 -0.02655763 -0.06711653 +H 11.42835340 11.64245120 6.20365980 0.15952119 0.22440666 -0.11971809 +H 11.23882680 9.27032280 9.41590620 0.13973488 0.08574074 0.13802871 +H 9.96164640 8.07178500 9.05589500 -0.02784690 0.01644205 -0.01401182 +H 12.32346240 9.25089000 5.96753960 0.00118865 0.02517907 -0.05826848 +H 12.65666380 9.98162180 7.57090180 -0.00942115 0.04619125 -0.00637043 +O 9.21629900 8.92893420 13.10465060 0.41979165 -0.11518019 0.20437240 +O 9.37855740 11.34996100 11.63146800 -0.15904245 0.05688610 -0.05473098 +O 11.16950980 8.52777180 7.47680920 -0.13918689 0.06040800 0.06558802 +O 10.23407860 11.19581080 7.77759260 -0.10541257 0.06824225 0.17834382 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=0.1 energy=-156.75453413 stress="0.0002889382318965867 -4.7953402266996806e-05 1.2318111339151555e-05 -4.7953402266996806e-05 0.0004516493316689895 -1.4419209280725015e-05 1.2318111339151555e-05 -1.4419209280725015e-05 0.0003483262286784206" free_energy=-156.75453413 pbc="T T T" +C 10.51760340 10.78192960 12.28730960 -0.11211920 0.34800558 0.01999596 +C 10.46318020 9.28042340 12.41286000 -0.11876611 -0.40335476 -0.02995163 +C 8.21368300 10.84027760 11.87475720 -0.40586292 -0.26032845 0.08005875 +C 8.15377420 9.32124000 11.99159880 0.04443944 0.24765335 0.12945284 +C 9.54727980 10.04204160 7.03099480 -0.03588229 0.14033429 -0.12770797 +C 9.89540220 8.78369960 7.80345140 -0.24440653 0.01010662 -0.05099367 +C 11.43328220 11.10862260 7.92177380 0.14410896 -0.10916871 0.06503366 +C 11.78534280 9.83843220 8.68517840 0.08266508 0.07170054 -0.38762226 +H 11.46971800 11.11326800 11.85023380 0.06289850 0.00312261 -0.03437347 +H 10.40835480 11.25210680 13.28645200 -0.00798358 -0.02536921 -0.00233210 +H 7.99183760 11.29153960 12.85966600 -0.01235020 0.05519128 0.12429138 +H 7.47294860 11.20440500 11.14999900 -0.02887496 0.03491704 -0.07927306 +H 10.67944260 8.80403640 11.43415440 0.00333135 0.02587804 0.01585129 +H 11.19552540 8.91287100 13.14408120 0.03528905 -0.00461367 0.07077963 +H 7.19963040 8.98935160 12.41496040 -0.14726021 -0.02371151 0.05348810 +H 8.28025240 8.87135120 10.99558400 0.02549788 -0.12405897 -0.26086164 +H 8.45801840 10.17147740 6.93351100 0.01577500 -0.05583586 0.02256048 +H 9.99042800 9.99283520 6.01468620 0.00784747 -0.02408299 -0.00574092 +H 11.96782640 11.12175200 6.95289580 0.02350598 -0.01252650 -0.10349510 +H 11.72923500 11.99356240 8.49810580 -0.00249591 0.12089001 0.06129801 +H 9.37284980 8.79874600 8.77859880 -0.01802733 0.00223792 0.11059718 +H 9.57909640 7.88950720 7.25152580 0.00379048 -0.10604310 -0.05723148 +H 12.87261600 9.71424900 8.77241880 0.08316084 0.01914682 0.00284006 +H 11.34394360 9.88876520 9.68444600 -0.16158377 0.01163276 0.34733452 +O 9.17318420 8.84600720 12.87112600 0.18724962 -0.02953895 0.10834564 +O 9.48323320 11.26225980 11.41553940 0.49036098 0.09697392 -0.11486570 +O 11.30074780 8.67730460 7.99970340 0.17818389 -0.05619173 0.02364998 +O 10.02737940 11.20655980 7.70804080 -0.09249152 0.04703363 0.01887154 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=0.1 energy=-156.79072148 stress="0.0003340772066270311 -3.17745180769024e-05 2.2254000924190744e-05 -3.17745180769024e-05 0.0004129270839501193 5.417589975608263e-05 2.2254000924190744e-05 5.417589975608263e-05 0.0004141381676563783" free_energy=-156.79072148 pbc="T T T" +C 10.40662880 10.99428300 12.62219380 -0.08979173 0.28163162 -0.05891076 +C 10.48817380 9.48724560 12.72258440 -0.17483589 -0.13201828 -0.10891161 +C 8.07434220 10.85717080 12.33547520 0.15302044 -0.26712170 0.14184037 +C 8.16616760 9.33850960 12.42355380 -0.07412299 0.12432380 -0.10423989 +C 11.27777940 9.73269320 6.19623600 0.22363293 -0.22187362 0.23328229 +C 12.07120480 10.18466060 7.41411220 -0.30236834 -0.02404147 -0.09115091 +C 9.36982980 9.47891200 7.54312760 -0.11232506 -0.09190248 -0.36914522 +C 10.15161500 9.93514640 8.74964280 0.19880343 0.06071712 0.13447131 +H 11.30378320 11.41265000 12.13906840 -0.04507586 -0.02715049 -0.00678182 +H 10.30582460 11.43647920 13.63429320 0.00666256 -0.01948857 0.00246592 +H 7.88650020 11.27101720 13.34067860 -0.08894526 0.06798807 0.16575128 +H 7.27367380 11.17164380 11.66099480 -0.17749532 0.05293021 -0.14490310 +H 10.69500460 9.05260600 11.72444880 0.00689614 -0.00288581 -0.01163350 +H 11.28076540 9.18158760 13.41117400 0.15184563 -0.05931928 0.13809663 +H 7.26537580 8.91580060 12.88262300 -0.12140912 -0.06147394 0.06803556 +H 8.28002920 8.91470880 11.40628340 -0.00188036 -0.02826940 -0.06025760 +H 11.91660560 9.17363200 5.50144360 0.07859166 -0.03993333 -0.09591239 +H 10.86279820 10.60535380 5.67896900 -0.15280770 0.32645275 -0.18481057 +H 8.86064760 10.34225440 7.06782800 0.01595542 0.02277836 0.02243306 +H 8.60801540 8.73293820 7.81595980 0.01780649 -0.01449424 0.02487297 +H 12.56918520 9.31819800 7.87525200 0.11860743 -0.22150108 0.10046518 +H 12.82442700 10.92236460 7.13602540 0.23845232 0.21915556 -0.08103231 +H 9.52681800 10.49447800 9.45920600 -0.02239172 0.02569060 0.02928942 +H 10.57291140 9.05086980 9.27087300 0.01759178 -0.02312627 0.01421093 +O 9.26565600 8.94157420 13.23932820 0.14548637 -0.00830655 0.09609067 +O 9.28540160 11.39921100 11.81608500 0.28976765 0.08117702 -0.09844007 +O 11.21747820 10.81740260 8.36964740 -0.07494620 0.04961690 0.07844216 +O 10.22818760 8.84482080 6.57656060 -0.22472468 -0.06955550 0.16638202 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=0.1 energy=-156.79868774 stress="0.0003618403317547648 -1.180289348533727e-05 -7.238165786122549e-06 -1.180289348533727e-05 0.00047743651983765114 5.770244603484355e-05 -7.238165786122549e-06 5.770244603484355e-05 0.00024179199407276737" free_energy=-156.79868774 pbc="T T T" +C 10.45590020 10.97437220 12.61904320 -0.02569039 -0.10815097 -0.11888567 +C 10.52303820 9.45286660 12.64488740 -0.39085206 0.33102515 -0.23226845 +C 8.13681860 10.87340720 12.23517100 0.21839799 -0.26036981 -0.27658743 +C 8.20676660 9.35008200 12.26129960 -0.17914955 0.21488195 -0.00869458 +C 10.48824640 9.16032560 6.35590740 0.12960111 0.15100605 -0.08081111 +C 11.47311780 10.30769280 6.51588560 -0.05570906 0.04745721 0.10520971 +C 9.89005960 9.37010320 8.61178020 -0.31285206 -0.38625336 -0.12647675 +C 10.84992040 10.51505240 8.77230540 0.23647770 0.28090071 0.07871428 +H 11.37722400 11.40116900 12.20093180 0.06036214 0.03801325 -0.03335961 +H 10.31589120 11.35710220 13.64406980 -0.02376880 0.06556701 0.14686277 +H 7.90252820 11.25391100 13.23693260 -0.06325220 0.12473538 0.32008271 +H 7.37555100 11.22200780 11.52910060 -0.13879836 0.03230609 -0.08524168 +H 10.75855900 9.07673060 11.63570360 0.07169108 -0.07326821 -0.15999065 +H 11.28273380 9.10476720 13.33638140 0.33930071 -0.15911936 0.33096847 +H 7.28073120 8.92832480 12.67826580 0.00428281 -0.03881725 0.05779745 +H 8.32870220 8.96671480 11.23231900 0.03434317 -0.03719505 -0.09420184 +H 10.85195700 8.42864640 5.62575860 0.05910318 -0.10542498 -0.11091260 +H 9.51689820 9.55472820 6.01125060 -0.16802804 0.06891913 -0.06690932 +H 8.87822280 9.75326540 8.36615640 0.00117759 0.02302239 -0.01395750 +H 9.81947720 8.77602560 9.53356480 0.02199668 -0.01451364 0.00755025 +H 12.47160640 9.90634380 6.77693000 0.05465480 -0.02218529 0.01842894 +H 11.55650500 10.89262520 5.58928400 -0.01619511 0.04448282 -0.02102471 +H 10.47066500 11.24821000 9.49428820 -0.07463532 0.02676060 0.08694679 +H 11.82731260 10.13990880 9.12776980 0.12826417 -0.09083856 0.06597968 +O 9.27959500 8.90194300 13.08578320 0.00954712 -0.12105582 0.17740860 +O 9.38085140 11.42443840 11.78180360 0.07313221 -0.00105051 0.05301742 +O 11.03309400 11.21248780 7.54055860 0.02685047 0.04255799 -0.31351525 +O 10.32057420 8.46302800 7.58397560 -0.02025200 -0.07339294 0.29387006 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=0.1 energy=-156.78342325 stress="0.00024272999927175073 -2.9256081627626756e-05 0.0001221569004684855 -2.9256081627626756e-05 0.0004539561310268247 3.353459244285585e-05 0.0001221569004684855 3.353459244285585e-05 0.0003562876605420506" free_energy=-156.78342325 pbc="T T T" +C 10.52860280 10.98840060 12.58477160 0.04213702 -0.25969773 -0.08255423 +C 10.55069360 9.47587520 12.75632920 0.13403096 0.14043803 0.00824670 +C 8.24311260 10.90155280 12.07666160 -0.05868425 -0.19391635 0.16854967 +C 8.25475800 9.39048540 12.25652720 0.30295274 0.11270207 0.10110333 +C 9.25340060 9.50470200 7.67298900 0.15922111 -0.33679017 0.07087168 +C 10.24683140 9.23705960 8.79775160 -0.20277109 0.03743552 -0.01978307 +C 10.97241060 10.39429960 6.36861180 0.31933884 -0.09665732 -0.12803083 +C 11.96780420 10.12804660 7.49320980 -0.22288048 0.15822856 -0.16952164 +H 11.47691520 11.35048380 12.17808920 0.20872507 0.06774120 -0.06355078 +H 10.34678100 11.47013760 13.55599300 -0.04838924 0.12642070 0.26596667 +H 7.95698740 11.37871720 13.03196320 0.00115527 0.07963835 0.10285751 +H 7.51809440 11.19389100 11.31095480 -0.08719339 0.08536452 -0.18025489 +H 10.83769100 8.99383040 11.80456940 0.04244608 -0.03507521 -0.09738704 +H 11.27051920 9.18139380 13.53204380 0.05467242 -0.01678962 0.04230960 +H 7.30797200 9.02878100 12.66385960 -0.20935335 -0.04708973 0.13415589 +H 8.42590700 8.89984200 11.28549120 0.05388105 -0.09468407 -0.20350520 +H 8.26695040 9.74752120 8.07653620 -0.21325426 0.09156708 0.08969271 +H 9.16071820 8.59714080 7.03851660 0.01923944 0.04398422 -0.02189628 +H 10.96728360 9.52753900 5.67276100 -0.02467811 0.02609627 0.02243954 +H 11.25070500 11.29644820 5.80345080 -0.00716029 0.01999501 0.00676963 +H 10.24971080 10.09732520 9.49327940 0.03454624 0.04810960 0.03738127 +H 9.96860700 8.33131960 9.35957840 0.01713997 -0.00714966 -0.03529293 +H 12.95615920 9.88864920 7.09421060 0.22666636 -0.06520529 -0.11037630 +H 12.04735220 11.02685040 8.12874140 0.01526461 0.14458908 0.12144128 +O 9.27983000 8.99663680 13.18265780 -0.34975555 -0.09170332 0.06266792 +O 9.51999100 11.37760300 11.65488420 -0.09063526 0.12537621 -0.22777215 +O 11.55813020 9.01258520 8.27677140 0.04511596 -0.22742683 0.10992739 +O 9.66509060 10.61590880 6.88256040 -0.16177788 0.16449888 -0.00445543 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=0.1 energy=-156.77568245 stress="0.00037093841108681847 2.214606026536772e-06 5.895514812395395e-05 2.214606026536772e-06 0.0004593759954083584 -9.626928641798842e-06 5.895514812395395e-05 -9.626928641798842e-06 0.00030392928824342515" free_energy=-156.77568245 pbc="T T T" +C 10.46585400 10.89624760 12.56279880 0.25881390 -0.17570736 0.10151803 +C 10.49914480 9.39255260 12.82159160 -0.32725944 0.30527155 -0.13259293 +C 8.15650120 10.78267880 12.15656580 0.00268477 -0.00969780 -0.08693120 +C 8.18543520 9.28680000 12.40236500 0.09889990 -0.07429913 0.07915427 +C 10.89387280 10.28588000 6.18965180 -0.10105165 -0.13964173 -0.04718259 +C 11.91689720 10.52281820 7.28483120 -0.29768723 0.26418615 0.04320706 +C 9.44841360 9.28788320 7.73900580 0.03484063 -0.08172205 0.14280973 +C 10.45529380 9.54262000 8.84372920 0.13168882 0.03658855 0.07264249 +H 11.40696440 11.23227220 12.10105720 -0.03560122 0.01269577 -0.03948985 +H 10.33064420 11.42786560 13.52233240 -0.04428833 0.08167730 0.08845092 +H 7.91121340 11.31076420 13.09242760 -0.04656984 0.09063841 0.18085404 +H 7.41045440 11.04669480 11.39451580 -0.05687435 -0.00099154 -0.04229292 +H 10.74296720 8.86350480 11.88879440 0.07932652 -0.14598661 -0.21857776 +H 11.23947940 9.13383900 13.57777960 0.22886609 -0.04600915 0.24556187 +H 7.24776720 8.94084540 12.85597060 -0.06911343 -0.02409468 0.05370521 +H 8.33240180 8.75144140 11.44528780 0.01431940 -0.04682870 -0.08773815 +H 11.38292420 10.09211800 5.22646980 0.04781800 -0.03236704 -0.08572751 +H 10.23769100 11.17130180 6.08261620 -0.00480588 0.06233448 0.03085784 +H 8.73476080 10.12575100 7.69377860 -0.16430281 0.19294447 -0.02055546 +H 8.89217260 8.35987140 7.92790500 -0.04749039 -0.07665812 0.00814605 +H 12.62231840 9.68222580 7.32790240 0.20768147 -0.25517261 0.01725482 +H 12.47043820 11.45253900 7.10204880 0.09290524 0.06944415 -0.02740243 +H 9.95365260 9.77082340 9.79389600 -0.02810558 0.00768842 -0.00722197 +H 11.10427060 8.65193040 8.97436280 -0.00085977 -0.02047804 -0.00814463 +O 9.23445960 8.93890420 13.31529540 -0.11971845 -0.02447915 0.05885744 +O 9.41651000 11.23900220 11.65969460 -0.01141960 0.04915935 -0.13711320 +O 11.26778860 10.68742540 8.55037160 -0.00219340 -0.05284258 0.02016949 +O 10.09188580 9.12977460 6.47760980 0.15949662 0.03434765 -0.20221864 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=0.1 energy=-158.68056197 stress="0.00022272590634971274 8.628006313746856e-06 -5.239235107430673e-05 8.628006313746856e-06 0.00040000767186328925 -3.924825090045403e-05 -5.239235107430673e-05 -3.924825090045403e-05 0.0002447204664640679" free_energy=-158.68056197 pbc="T T T" +C 11.93446900 10.90116460 7.85110520 -0.03829648 0.12417035 -0.06212159 +C 11.89266300 9.38426980 7.86797080 -0.40968564 0.26033676 -0.18414244 +C 9.60006500 10.98889080 7.63959320 -0.19946114 -0.36162373 0.17280787 +C 9.53904460 9.46295380 7.67003900 0.06214579 0.22551076 -0.14657584 +C 9.23452200 9.44807980 12.58731620 0.13191853 0.17226026 -0.07573355 +C 8.16774460 10.00629480 13.52141320 0.00479588 -0.08365577 0.19357744 +C 9.89703900 10.52206340 11.72273220 -0.07847163 -0.12507388 0.10980995 +C 7.57952440 8.95099760 14.46327800 -0.13758832 0.20495286 -0.26483435 +H 12.84873620 11.26438500 7.36205180 0.02227727 0.00336695 -0.04422757 +H 11.90191960 11.28205860 8.88607020 -0.00499982 0.03168743 0.09413618 +H 9.46522060 11.37938840 8.66418240 -0.01155694 0.07342564 0.14626122 +H 8.80391300 11.39123220 7.00558880 -0.13983872 0.07635251 -0.13121462 +H 11.99570840 8.99216780 6.84545480 0.04252238 -0.10228541 -0.19287858 +H 12.67492260 8.97173560 8.49738900 0.31306633 -0.16534683 0.27574194 +H 8.62411720 9.10878320 8.15654740 -0.12339438 -0.04744903 0.10643719 +H 9.56814520 9.06897880 6.63734260 0.02477106 -0.03552572 -0.05320822 +H 10.02217200 8.95510420 13.17054520 0.14871662 -0.08150397 0.12872093 +H 8.80414980 8.67455240 11.94022200 -0.12148595 -0.19090502 -0.15833396 +H 7.36321960 10.46954520 12.93411400 -0.14433137 0.05908959 -0.09688967 +H 8.60671380 10.82026420 14.12075640 0.04077780 0.06039103 0.04673558 +H 9.14627820 10.97515800 11.05062660 -0.10865562 0.05994089 -0.12823276 +H 10.26116860 11.33113380 12.36910200 0.09605566 0.11897408 0.10094519 +H 7.07741800 8.15470480 13.89778300 -0.02647433 -0.09685262 -0.05169939 +H 8.36023740 8.48726820 15.06937780 0.20867150 -0.12360607 0.16270147 +H 6.83793920 9.38850280 15.14304460 -0.06444546 0.04295795 0.07588575 +H 10.72732100 9.54315600 10.22170020 -0.14515084 -0.26296397 -0.37537992 +O 10.63951180 8.92579920 8.41629480 0.02008717 -0.09440362 0.13347819 +O 10.82880980 11.43708120 7.09990080 0.43287555 0.04945284 -0.14741645 +O 11.02652700 10.05576840 10.99338760 0.20515508 0.20832573 0.36565001 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=0.1 energy=-158.47020804 stress="0.0002856493310777938 4.681669238348183e-05 -1.7958737898467782e-05 4.681669238348183e-05 0.00037646471816498497 1.190486726143595e-05 -1.7958737898467782e-05 1.190486726143595e-05 0.00024098627765970708" free_energy=-158.47020804 pbc="T T T" +C 11.86356680 10.94326600 7.46862080 -0.03609633 -0.12699404 -0.30546289 +C 11.81932460 9.42342740 7.38517020 0.02705219 0.21760381 0.18890547 +C 9.51393680 11.00342860 7.56579260 0.16809516 -0.08923105 -0.12131812 +C 9.47108920 9.48828560 7.47680880 0.27515929 0.05050121 0.07817453 +C 9.13235220 10.07780920 12.54610060 0.03703176 -0.23740528 0.30885991 +C 10.23489360 9.09091620 12.17298460 0.05282281 -0.14697034 -0.14561417 +C 8.06975860 9.45632340 13.45108020 0.14525135 -0.10521024 -0.30706138 +C 11.39258140 9.74503060 11.42803000 -0.00853171 0.05683770 -0.02958215 +H 12.70591280 11.34104780 6.88660240 0.05310031 0.03101476 -0.03407633 +H 11.97275920 11.26220680 8.51380600 0.02418023 0.06624463 0.30228305 +H 9.51147600 11.31576540 8.62340860 0.01532352 0.05862338 0.19373561 +H 8.65119880 11.45027480 7.06256500 -0.15791070 0.08669099 -0.09047418 +H 11.82560580 9.10655200 6.33160940 0.00271231 -0.06804097 -0.25680790 +H 12.68100560 8.98107480 7.89847880 0.13148570 -0.05992882 0.04351205 +H 8.62939640 9.08363980 8.04345140 -0.18458374 -0.10104822 0.16193343 +H 9.37224900 9.17657340 6.42486020 -0.00831101 -0.04443391 -0.21446179 +H 9.56842400 10.94073240 13.06509520 0.05347835 0.17542798 0.09091179 +H 8.66051480 10.46316800 11.63579680 -0.14944532 0.11745037 -0.27568929 +H 9.81514220 8.27994860 11.55186100 -0.01935468 0.01167424 0.01004724 +H 10.61826600 8.60340520 13.08294600 0.00697748 -0.02253385 0.11187181 +H 7.63499980 8.56219640 12.96254280 -0.01708507 -0.03869208 -0.02465790 +H 8.52933140 9.11688820 14.38535720 0.10198549 -0.06570426 0.17380098 +H 11.04486000 10.22029060 10.50268580 -0.04498218 0.03377134 -0.08742641 +H 11.87251240 10.51715240 12.04265100 0.05028735 0.09908478 0.08672664 +H 12.16287900 9.01861640 11.14342940 0.05997658 -0.11554459 -0.01358188 +H 6.57511280 10.66210560 13.05122840 -0.03253619 0.02885168 -0.07671883 +O 10.66015220 8.91336120 8.04131480 -0.26695400 -0.04813617 0.06229186 +O 10.67810380 11.51692800 6.90672460 -0.05719799 0.02381943 -0.01354895 +O 7.05042060 10.36618980 13.84533000 -0.22193097 0.21227751 0.18342780 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=0.1 energy=-158.56718348 stress="0.0002905518055603374 3.745711254358107e-05 -2.3324207527969443e-06 3.745711254358107e-05 0.00045040561735302034 1.8431488524189556e-06 -2.3324207527969443e-06 1.8431488524189556e-06 0.00030145187723363393" free_energy=-158.56718348 pbc="T T T" +C 11.82054640 10.94173620 8.24125720 -0.01934778 -0.25725115 -0.22048719 +C 11.76554280 9.42151640 8.36135000 0.05881961 0.22871608 -0.02147984 +C 9.49535160 10.99962660 7.91512400 0.10345711 -0.14134267 -0.23640271 +C 9.44097220 9.48224480 8.01603000 0.10501806 0.08003214 0.01102105 +C 8.91675980 9.72990720 12.22679600 -0.03159977 0.04676464 -0.08144086 +C 9.79172760 8.50165440 12.45775420 -0.15753848 -0.13244300 -0.02561127 +C 9.73784660 10.96211860 11.88580780 0.13585621 0.09593493 -0.02353867 +C 9.00706560 7.28089820 12.93705900 -0.01575751 0.16008728 -0.08266243 +H 12.76015020 11.25838940 7.77230600 0.12168428 0.03753675 -0.02481933 +H 11.74447880 11.40174220 9.23778420 -0.02261979 0.10911498 0.23453521 +H 9.31856340 11.45279940 8.89998140 -0.04335778 0.11904938 0.23854558 +H 8.73726980 11.37093280 7.21110260 -0.01502039 0.01620520 -0.03584266 +H 11.96249920 8.96128900 7.37615360 0.00392917 -0.03410534 -0.12309399 +H 12.51628800 9.06245260 9.07372420 0.12018219 -0.07198559 0.11979953 +H 8.49928820 9.14861200 8.47169300 -0.05449461 -0.02498846 0.04932424 +H 9.53244760 9.03566220 7.00631160 -0.00156533 -0.01976087 -0.02247510 +H 8.21723920 9.54042100 11.39793360 -0.05159737 -0.04119004 -0.07229221 +H 8.30121160 9.93233120 13.11739080 -0.08623935 0.01111121 0.13388001 +H 10.57255040 8.74163900 13.18810580 0.19151694 0.06109463 0.20297877 +H 10.30968920 8.26667280 11.51840980 0.07052932 -0.03694700 -0.13459155 +H 10.34984980 11.27131340 12.75434000 0.02697685 -0.01838373 0.04880493 +H 10.43195420 10.72638260 11.06593420 0.01414724 -0.03798881 -0.02282513 +H 8.52979060 7.47255420 13.90607940 -0.06879398 0.02376124 0.12816138 +H 8.21234320 7.01933500 12.22523040 -0.06061401 -0.03476842 -0.06892515 +H 9.65371880 6.40584500 13.05176200 0.11391352 -0.14985991 0.01555313 +H 8.32461940 12.31903960 12.08952480 -0.09035326 0.03361440 0.09933171 +O 10.49863580 8.99176300 8.85541240 -0.20417674 -0.06060905 0.07339512 +O 10.77123680 11.41909860 7.39947700 -0.15916741 0.05003930 -0.03573331 +O 8.96539920 12.07088200 11.40366620 0.01621305 -0.01143812 -0.12310927 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=0.1 energy=-158.50401494 stress="0.0003250437456389577 -4.137959519525152e-05 5.643472687477628e-06 -4.137959519525152e-05 0.0004593606288128905 5.476287624031719e-06 5.643472687477628e-06 5.476287624031719e-06 0.00029237218538746514" free_energy=-158.50401494 pbc="T T T" +C 11.85884760 10.83358200 8.32246580 0.15729863 -0.22270826 0.38773032 +C 11.84178260 9.31025700 8.40509900 -0.26298410 0.26121693 -0.36802851 +C 9.56611060 10.85003820 7.81023280 0.48363356 -0.26349611 0.45956235 +C 9.54169760 9.32900340 7.89485860 0.07339491 0.09086684 0.08382093 +C 9.46949400 10.01608000 12.24849420 -0.20287202 -0.15714189 -0.22386232 +C 9.22067240 8.61683320 12.82665440 0.45406410 0.41585740 0.43422102 +C 8.18004060 10.72738160 11.84244160 0.01837665 -0.24862853 0.07166325 +C 10.52498960 7.89250020 13.17942060 -0.27954399 0.00252287 -0.02580526 +H 12.82618700 11.19154580 7.95226960 0.11492065 0.07261288 -0.07493914 +H 11.69422860 11.25269500 9.33928560 -0.01354266 0.01136883 -0.02753729 +H 9.29962480 11.27421920 8.80113160 -0.02865316 0.01399917 -0.01529431 +H 8.86383620 11.22057380 7.07189360 -0.28499875 0.17338851 -0.36305855 +H 12.09451400 8.88823680 7.41236460 0.06258235 -0.03143396 -0.02170748 +H 12.54973380 8.93828500 9.14642120 0.19035483 -0.07824333 0.21778001 +H 8.57486360 8.97375780 8.27966420 -0.00343818 -0.02528819 0.02726258 +H 9.70948400 8.90048040 6.89021880 0.01756115 -0.05296774 -0.09291588 +H 9.99802300 10.64098280 12.97835980 0.10602945 0.08911687 0.15928883 +H 10.11989920 9.92339740 11.35943280 0.02748517 0.01888523 -0.00271451 +H 8.64693760 8.02007420 12.12198680 -0.25390949 -0.26788970 -0.34838349 +H 8.60287900 8.71470160 13.73507160 -0.05986673 -0.01868047 0.01550025 +H 7.67676760 10.15298340 11.03736000 0.00733822 0.01674279 -0.02355914 +H 7.48023540 10.75622300 12.69387480 0.01314866 0.07348666 -0.01006620 +H 11.12485380 7.72307880 12.28027020 0.14791399 -0.02824728 -0.18070204 +H 11.13210400 8.47614280 13.88311880 0.03418078 0.07656575 0.07738765 +H 10.32651200 6.91454280 13.63691820 0.00306891 -0.07275118 0.03971556 +H 9.05652980 12.11350840 10.78113180 0.62183621 0.02039684 -0.60859242 +O 10.54785620 8.84964560 8.80021420 -0.22459239 -0.05577161 0.08576040 +O 10.86810980 11.31421140 7.42825740 -0.29643106 0.08680353 -0.26631615 +O 8.37442360 12.08795220 11.45215680 -0.62235569 0.09941716 0.59378954 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=0.1 energy=-158.51366275 stress="0.00024457551989763755 9.02005422647096e-06 7.6536730350472e-05 9.02005422647096e-06 0.0003568105866596353 2.8580282227021746e-05 7.6536730350472e-05 2.8580282227021746e-05 0.0003280742042893752" free_energy=-158.51366275 pbc="T T T" +C 11.88649500 10.90867020 8.32785220 0.02514654 -0.10738819 -0.34586819 +C 11.87007920 9.39257540 8.17776440 -0.06992656 0.20145680 0.19457463 +C 9.59555440 10.98079840 7.82300060 0.02629226 0.13531302 0.04370099 +C 9.57261120 9.46770460 7.69490980 -0.00454902 0.16818361 -0.11938883 +C 9.08663920 9.59542440 12.61261060 -0.01149889 0.04357449 -0.13140884 +C 10.14683380 10.69830880 12.64462660 -0.16056907 -0.13788733 0.30699311 +C 8.41846300 9.45852380 11.24850140 -0.10116081 -0.03011042 0.31215229 +C 10.84357360 10.80810500 13.99970080 -0.05823550 -0.07125375 -0.10538526 +H 12.85270320 11.32446400 8.00564600 0.00541557 0.02072764 0.00330919 +H 11.70818780 11.18316040 9.37980480 -0.03996387 0.05097426 0.21536399 +H 9.33570660 11.27639580 8.85896180 -0.03035857 -0.01763360 0.03156236 +H 8.88289600 11.45647540 7.13334440 -0.02787344 -0.04336520 -0.02320626 +H 12.13462640 9.11333740 7.14483520 0.04511287 -0.03295894 -0.18091683 +H 12.57869200 8.92373000 8.87073380 0.10430016 -0.06436872 0.06403448 +H 8.61331520 9.06718140 8.03337760 -0.18905059 -0.12024014 0.09261160 +H 9.72171680 9.18546920 6.63689300 0.05130534 -0.05536370 -0.10236273 +H 9.54160040 8.63173640 12.87618740 0.07722315 -0.15777568 0.04357029 +H 8.31943980 9.79775320 13.37803540 -0.07781269 0.04821286 0.09096847 +H 9.67925320 11.65739280 12.39556220 -0.10769108 0.23824450 -0.07934614 +H 10.88639460 10.50743840 11.86219860 0.23283011 -0.06726079 -0.23770930 +H 7.96298380 10.41965540 10.95910440 -0.08696178 0.20296911 -0.06519418 +H 9.16545100 9.20657860 10.49705700 0.24724824 -0.08879607 -0.24662970 +H 10.12764420 11.02458920 14.80092060 -0.13215599 0.03752504 0.10410792 +H 11.34953960 9.87111880 14.25963880 0.07112394 -0.14957207 0.03122355 +H 11.59589780 11.60065580 14.00673180 0.16007728 0.18679018 -0.01651840 +H 6.77209060 8.57284040 11.85938300 -0.12757906 0.04114389 0.12566208 +O 10.58119780 8.87071380 8.50997140 0.00515300 -0.11493372 0.08988087 +O 10.88588700 11.50550100 7.49155240 0.10481411 -0.00381762 0.02416818 +O 7.44831380 8.40622380 11.18414340 0.06934434 -0.11238945 -0.11994935 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=0.1 energy=-158.49306711 stress="0.0003241380839402647 -6.924685990275062e-05 4.2339682853522264e-05 -6.924685990275062e-05 0.000327420556004658 -6.307207250942305e-06 4.2339682853522264e-05 -6.307207250942305e-06 0.00023888769504631135" free_energy=-158.49306711 pbc="T T T" +C 11.83477440 10.99622700 7.74906360 -0.06943947 0.26436939 -0.13508414 +C 11.83022240 9.48656980 7.62444980 0.35037970 0.12121707 -0.13358853 +C 9.48758940 11.00078160 7.66177800 0.01874020 0.15579866 0.03135882 +C 9.48266180 9.48894220 7.53592920 0.51241710 0.20304526 -0.09370315 +C 9.32555820 9.58364200 12.82123100 -0.40147030 -0.23755303 -0.40778205 +C 10.09812400 9.87338960 11.53907440 0.12027392 -0.12825840 -0.09288760 +C 7.85813280 10.00857420 12.72072660 0.47502680 0.24146525 0.55570596 +C 11.56165740 9.46017840 11.61572980 0.10827505 -0.14907825 0.06902261 +H 12.71114020 11.44345980 7.25875540 0.04207867 -0.04353679 -0.04503136 +H 11.84533700 11.29010900 8.81230840 -0.01301042 0.01149137 0.19118887 +H 9.40267840 11.28744280 8.72645100 -0.01206742 0.00290284 0.10324149 +H 8.65095080 11.44928200 7.11194400 -0.09264609 0.01836292 -0.07124711 +H 11.92839840 9.20725340 6.56014480 0.00696174 -0.05356082 -0.16381234 +H 12.67424000 9.04840820 8.17758380 0.01173038 -0.03182071 0.03657098 +H 8.61336420 9.05447260 8.02634260 -0.25865247 -0.17250903 0.19172635 +H 9.47787420 9.21027460 6.46938700 -0.03114072 -0.08573254 -0.18370702 +H 9.36239080 8.50540960 13.04318200 0.02172404 -0.05508886 0.05375779 +H 9.80088840 10.09773060 13.66085320 0.13182793 0.19923372 0.30261575 +H 10.03853620 10.94408520 11.30902820 -0.03794199 0.26432781 -0.03100752 +H 9.63267100 9.35821500 10.68307900 -0.05542827 -0.04065638 0.02270854 +H 7.80652040 11.08136000 12.46622380 -0.03739505 0.15145374 -0.06560852 +H 7.35189100 9.46129120 11.93228300 -0.21682687 -0.28670613 -0.36856393 +H 12.08308020 9.96489340 12.44015920 0.02680066 0.07268620 0.09429876 +H 11.66276980 8.37685940 11.78113240 -0.03084322 -0.03288948 0.01527560 +H 12.10238880 9.69243940 10.69149240 0.01629551 0.04913985 -0.12723684 +H 7.53458260 10.20065640 14.65664760 0.03435720 0.02239463 -0.02764680 +O 10.64769860 8.93261740 8.16805220 -0.50844273 -0.25134193 0.23439001 +O 10.68262500 11.56785460 7.10932740 0.02900125 -0.13552044 0.00973108 +O 7.10997420 9.74011520 13.91176320 -0.14058514 -0.07363592 0.03531427 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=0.1 energy=-158.49672087 stress="0.0002909105675048932 3.006622327065728e-06 2.343699159787415e-06 3.006622327065728e-06 0.0003930715826358412 -7.237279491826674e-06 2.343699159787415e-06 -7.237279491826674e-06 0.00025075074419660386" free_energy=-158.49672087 pbc="T T T" +C 11.87184180 10.88970040 7.48614060 -0.15113652 -0.21878652 -0.04613940 +C 11.83393240 9.36724780 7.52210660 -0.02451431 0.13416773 -0.04691388 +C 9.53276040 10.95007780 7.59845640 -0.26853450 -0.17420372 0.11023676 +C 9.48261440 9.42418100 7.63031020 0.46494232 0.35857191 -0.26821462 +C 9.04763300 9.94978520 12.32157740 -0.20649032 -0.04764500 0.06934084 +C 10.54872540 9.81042740 12.55817780 -0.19845114 -0.06943446 0.27373321 +C 8.19787540 9.37895380 13.45703240 0.08106127 0.07274895 -0.16960331 +C 11.38274560 10.39298900 11.43714820 0.14744671 0.15809173 -0.15053391 +H 12.70891100 11.24580020 6.88094460 0.17056983 0.07583929 -0.16163579 +H 11.98257000 11.28020040 8.50826440 0.01020612 0.10483701 0.24108140 +H 9.54291120 11.33554940 8.63621420 0.00977877 0.04265868 0.06481128 +H 8.65242180 11.35694340 7.07918080 -0.00151472 0.01897288 -0.01998741 +H 11.83090400 8.97253440 6.48966540 -0.00756997 -0.04862675 -0.10529735 +H 12.70780320 8.96500780 8.05183140 0.04183190 -0.03185037 0.05841080 +H 8.64888720 9.06290840 8.22777080 -0.29861111 -0.11953484 0.24273652 +H 9.38763840 9.04134820 6.59839760 -0.06331866 -0.06624397 -0.11830145 +H 8.78080300 11.00764700 12.19264820 -0.01821983 0.17049530 -0.02159834 +H 8.77362020 9.44567620 11.37983880 -0.00116197 -0.07039554 -0.11139540 +H 10.79055380 8.74655520 12.68855400 0.07125212 -0.17124787 0.00898656 +H 10.80181900 10.29358880 13.51595740 0.04628563 0.05304776 0.05345991 +H 8.42587300 8.30990640 13.59683340 0.03173278 -0.19220505 0.01750809 +H 8.44542160 9.88468980 14.39696540 0.02286167 0.09640850 0.16671840 +H 11.16954500 9.89204520 10.48626880 -0.04146955 -0.09028964 -0.12864032 +H 11.17417500 11.46436900 11.29957940 -0.02488412 0.07139420 0.00439532 +H 12.45765880 10.29320420 11.63245400 0.11612567 -0.02113555 0.04137464 +H 6.51723180 9.11065240 12.47897960 -0.07392665 -0.11926268 -0.21026055 +O 10.67666580 8.90008180 8.22140760 -0.00424665 -0.10050784 0.14413052 +O 10.67887660 11.41379900 6.89204620 0.12060146 0.04249295 -0.11102799 +O 6.78982100 9.57874520 13.28193900 0.04935377 0.14164289 0.17262547 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=0.1 energy=-158.49002187 stress="0.00027439235118815184 -4.3622593846801937e-05 3.9195597529468084e-05 -4.3622593846801937e-05 0.00035732120452122376 5.534192600796188e-05 3.9195597529468084e-05 5.534192600796188e-05 0.0003841793919653231" free_energy=-158.49002187 pbc="T T T" +C 12.04096200 10.95183000 8.26680460 -0.28075451 -0.21407424 -0.12502959 +C 12.23216100 9.63814800 7.51752440 0.35697481 0.22014298 0.13941771 +C 9.71469080 10.72105820 8.05438240 0.16240237 0.01723580 -0.05903177 +C 9.90840980 9.41219320 7.31926060 0.13300394 -0.18562598 -0.11331391 +C 9.17787500 9.71509120 12.59013920 0.08594270 -0.09804983 -0.21810676 +C 8.30774020 10.52856740 13.54012200 -0.04185928 0.08711970 -0.00946285 +C 8.35950440 8.96408340 11.54418360 0.05209328 0.09923768 -0.07675778 +C 9.10199480 11.26264620 14.61323300 0.09368899 0.06306065 0.03606496 +H 12.85680600 11.64906140 8.06535140 0.19530486 0.16725031 -0.07701618 +H 11.99779640 10.74992760 9.35024860 -0.00532820 -0.02023342 0.20708789 +H 9.58720920 10.51705940 9.12845340 -0.01408223 -0.03102586 0.17840101 +H 8.83702560 11.25175640 7.67468300 -0.19457397 0.09875685 -0.05777689 +H 12.36793920 9.85091760 6.44286560 -0.00619993 0.02706783 -0.20616746 +H 13.12856480 9.11072040 7.88258200 -0.02601013 -0.00634396 0.00394898 +H 9.10359780 8.70978880 7.56096360 -0.10074179 -0.08347773 0.04880960 +H 9.92520940 9.58337600 6.22276120 0.00786320 0.03612791 0.02192558 +H 9.88886540 10.37405120 12.06539660 0.01678390 0.08043137 -0.01675629 +H 9.78829200 8.99463400 13.15946220 0.05480869 -0.06253348 0.08113261 +H 7.56743080 9.86805900 14.01687680 -0.08095640 -0.06279199 0.04783286 +H 7.72891560 11.25861720 12.94949520 -0.03410828 0.01840455 -0.01087148 +H 7.73968840 8.19500800 12.02833340 -0.13853096 -0.16804746 0.12931251 +H 7.67121820 9.65914520 11.04061460 -0.04927826 0.06314703 -0.02946818 +H 9.63181980 10.56303440 15.27452020 0.03944602 -0.07843552 0.02504255 +H 9.85818240 11.92841600 14.16985480 0.00742937 0.00717522 -0.04145448 +H 8.45198460 11.88108640 15.24443000 -0.07715254 0.04777015 0.05813523 +H 9.82553780 7.82557420 10.86184820 0.09592933 -0.08410265 0.05699153 +O 11.13162960 8.76800680 7.71603940 -0.30437315 -0.11728709 0.06133214 +O 10.83160140 11.59601140 7.84702020 0.10817492 0.09204848 -0.00060880 +O 9.13343920 8.39158440 10.48370300 -0.05589676 0.08705271 -0.05361272 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=0.1 energy=-158.52811178 stress="0.0003084060106639649 -3.399616452573317e-05 2.4990896434381427e-05 -3.399616452573317e-05 0.0003605155527182687 2.9960772973975484e-05 2.4990896434381427e-05 2.9960772973975484e-05 0.000239020458186928" free_energy=-158.52811178 pbc="T T T" +C 11.84092900 10.86798880 8.44133680 -0.05879260 -0.18948514 -0.03873016 +C 11.81992520 9.35042920 8.34293440 -0.17899871 0.03235593 -0.04423990 +C 9.51762460 10.92049000 8.13724000 -0.07256481 0.08292876 0.02633974 +C 9.48772220 9.40434900 8.05660300 -0.05594617 0.20578205 -0.08926300 +C 9.50829600 9.99231600 12.12142100 -0.14897141 -0.04920947 0.22412612 +C 9.47085360 8.48904720 12.38571300 0.21713088 -0.07737796 -0.04574506 +C 8.12691260 10.59382140 11.90762440 0.07026971 0.00328795 -0.01791975 +C 10.86968480 7.87066220 12.50129620 -0.36186836 -0.03000632 -0.25786874 +H 12.76978440 11.27426240 8.03060860 0.14754753 0.08927511 -0.11323257 +H 11.76301320 11.17047440 9.49843020 -0.03854053 0.06683969 0.20408248 +H 9.34333660 11.23415800 9.18640920 -0.02363057 -0.00215096 0.04503954 +H 8.74276200 11.37439780 7.50419740 -0.04273394 -0.00981453 -0.03478990 +H 11.99494360 9.04170600 7.29359780 -0.00888716 -0.01699210 -0.02288232 +H 12.59175140 8.89959140 8.97972360 0.03504897 -0.03772974 0.07078908 +H 8.56477840 9.01291380 8.49147340 -0.22918420 -0.09557783 0.09251399 +H 9.54562860 9.09038340 7.00172060 0.01643935 -0.06386226 -0.21503701 +H 9.99799800 10.51535160 12.95732320 0.03675226 0.03507937 0.06162225 +H 10.11674600 10.17525380 11.23133720 0.20011737 0.05869879 -0.27580197 +H 8.91973100 7.98966380 11.57244140 -0.00442610 -0.02543892 -0.06511401 +H 8.90395020 8.28937320 13.30428580 -0.11366834 -0.01376997 0.16999639 +H 7.61389240 10.07647480 11.07946760 -0.06878416 -0.11885783 -0.15720412 +H 7.50359180 10.45980840 12.79839200 -0.09549745 -0.05678135 0.17944240 +H 11.41730180 8.00033020 11.55962580 0.09492347 0.03989316 -0.09500797 +H 11.44747300 8.33481480 13.30173000 0.16305616 0.14061978 0.23723967 +H 10.81289520 6.79400860 12.69993020 0.00289012 -0.11609808 0.05817553 +H 8.66012160 12.18252820 10.87510920 -0.00586445 -0.00818785 0.03919830 +O 10.55680340 8.83400780 8.79626620 0.39367767 -0.14505645 0.19670392 +O 10.76645720 11.43997660 7.69025340 0.10632095 0.07329675 -0.10392262 +O 8.14234060 12.00468360 11.68191100 0.02418451 0.22833942 -0.02851031 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=0.1 energy=-158.47400514 stress="0.0002326413362678373 -7.653762912778611e-05 9.770558249803666e-06 -7.653762912778611e-05 0.00035505565529720155 7.151089244005526e-05 9.770558249803666e-06 7.151089244005526e-05 0.0003318400188204769" free_energy=-158.47400514 pbc="T T T" +C 11.92211000 10.99488900 8.44511000 -0.72350264 -0.38824873 0.04739816 +C 11.99471380 9.54812280 7.97178300 -0.16238119 0.30103436 -0.20730332 +C 9.64751220 11.07259600 7.83208860 0.17000881 -0.14355439 -0.46664642 +C 9.72898440 9.63074460 7.35389260 0.05452147 -0.04178557 0.08118837 +C 9.34835820 9.76002140 12.10503840 0.12211711 -0.17049672 -0.13388915 +C 8.42159860 8.55926100 11.95399520 -0.14196676 -0.10629352 -0.05121180 +C 9.10345140 10.53694400 13.38587220 0.35703607 -0.12863894 -0.05434765 +C 8.61821360 7.79393900 10.65160960 0.05640242 0.04772520 -0.20646841 +H 12.86027740 11.50890220 8.28630660 0.49119403 0.31483212 -0.11803543 +H 11.67230960 11.01282520 9.52327560 0.01829189 0.01453080 0.08276397 +H 9.30908160 11.10099220 8.87238600 -0.15004217 0.00062457 0.43425968 +H 8.95171740 11.64799600 7.20796960 -0.08852056 0.05953079 -0.02443266 +H 12.32657220 9.52184140 6.91529700 0.04060441 -0.00567464 -0.04640451 +H 12.69155920 8.97216140 8.57910040 0.23586624 -0.19043317 0.19954971 +H 8.77559640 9.10840420 7.51701460 -0.03042750 -0.03935711 0.01333175 +H 9.96993240 9.59855400 6.27322060 0.01429112 0.04325959 -0.02777827 +H 10.40066880 9.42537060 12.06733260 -0.02566786 0.04382404 0.05883093 +H 9.21509400 10.42758060 11.23940380 -0.03559757 0.13685076 -0.11878066 +H 7.37429720 8.89189540 12.02042420 -0.11564077 0.07259016 0.02640500 +H 8.56701540 7.87585900 12.80203520 0.05576060 -0.08568415 0.15750668 +H 8.06414720 10.87589820 13.42898100 -0.41895915 0.12958370 0.02093979 +H 9.27399580 9.88900000 14.25408500 -0.01182674 -0.10319448 0.14336728 +H 8.41683240 8.43365080 9.77715860 -0.00641106 -0.00513254 0.05301404 +H 9.65153800 7.43973980 10.54086720 0.08690623 -0.01488139 0.00681656 +H 7.95807600 6.91961780 10.57833800 -0.07314466 -0.03895352 0.05775178 +H 9.86617840 12.26417120 12.83770680 -0.01097443 0.01532071 -0.03922860 +O 10.72364380 8.90696420 8.09146960 -0.13235331 -0.01404597 0.01008101 +O 10.91581380 11.71559520 7.71275160 0.27719030 0.09985430 0.02460091 +O 10.00419340 11.63053520 13.56288360 0.14722567 0.19681374 0.07672128 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=0.1 energy=-141.96101107 stress="0.0002569452547587692 1.014376304647673e-06 -5.985767034355667e-05 1.014376304647673e-06 0.0003969711963980745 3.5932555282983695e-06 -5.985767034355667e-05 3.5932555282983695e-06 0.00029911788362053726" free_energy=-141.96101107 pbc="T T T" +C 11.05865980 10.62211400 11.90750000 -0.02919005 -0.39549247 -0.33214118 +C 11.05781260 9.09682220 11.82558880 -0.08863742 0.29363381 0.58437703 +C 8.71071420 10.62048060 11.86402460 0.05531409 0.03490800 0.08480890 +C 8.71501000 9.10592100 11.79841720 -0.05978850 -0.17110151 0.01836941 +C 10.19791500 10.33786520 6.55658880 0.32364706 0.19233295 0.27556635 +C 10.14756080 10.04185600 8.05462300 -0.11382665 0.08927170 -0.16251486 +C 10.24559720 11.84105500 6.27357280 -0.11184699 -0.11949770 -0.00078522 +H 11.91800900 11.03591860 11.37231660 0.20771406 0.10174984 -0.09054768 +H 11.09627080 10.94721020 12.95407060 0.02128512 0.06726255 0.37157600 +H 8.63718260 10.94596600 12.92126860 0.00118525 0.01938813 0.02386368 +H 7.86011500 11.03434320 11.30700220 -0.04542389 0.06973334 -0.07244646 +H 11.10455660 8.76701980 10.78517660 0.01233690 -0.10868141 -0.41035652 +H 11.90966980 8.68619840 12.38448340 0.04582041 -0.06801864 0.01847166 +H 7.84385620 8.68074740 12.32061740 -0.02158027 0.04241145 -0.00357876 +H 8.70365800 8.77027120 10.74493560 -0.02573445 0.01318385 -0.09333989 +H 11.08480620 9.84262260 6.13331780 0.03168357 -0.04915427 -0.04912763 +H 9.32208380 9.89381460 6.07209900 -0.24644148 -0.12058785 -0.14006003 +H 11.03361140 10.44604340 8.56060560 0.10046559 0.04525058 0.01690150 +H 9.27578040 10.54518980 8.51221540 -0.04738798 0.00630881 0.02936950 +H 11.11831080 12.31233060 6.73834080 0.16031933 0.03061174 0.09559882 +H 10.29691760 12.04500700 5.19889760 -0.00791360 0.01206202 -0.14357007 +H 9.35442760 12.34830800 6.66613520 -0.09179937 0.04456366 0.03494453 +H 9.39322360 8.23643140 7.90107820 -0.17943963 -0.11364844 -0.10323390 +O 9.87115620 8.57440280 12.45002160 0.16430805 -0.03795266 0.00120930 +O 9.89957620 11.16127520 11.27417940 -0.24237459 0.14480455 -0.09677459 +O 10.14539300 8.64215020 8.35795060 0.18730543 -0.02334202 0.14342011 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=0.1 energy=-141.93301246 stress="0.0002827138994038179 -7.776489706720854e-06 2.1713161675414705e-05 -7.776489706720854e-06 0.0003443819069863187 -7.840833424299586e-05 2.1713161675414705e-05 -7.840833424299586e-05 0.0002565433515031354" free_energy=-141.93301246 pbc="T T T" +C 11.08177520 10.60864040 11.96365520 -0.18774964 0.09320570 0.05029419 +C 11.11246480 9.11598320 12.24335720 0.24318207 0.07033951 -0.02320821 +C 8.73139260 10.56320060 12.01505080 0.07406990 -0.37825392 -0.36390215 +C 8.77248300 9.06341400 12.28190140 -0.11254295 0.20100753 -0.00959169 +C 10.44590880 10.02460860 7.81112520 -0.05792794 -0.21628055 -0.39564075 +C 9.90377280 10.56909660 6.48613000 0.01318256 -0.06679173 0.27759712 +C 9.60715040 8.85941640 8.33038580 -0.01364582 0.08622916 -0.05850788 +H 11.91779840 10.91614580 11.32368100 0.08811222 -0.00742213 -0.07610870 +H 11.13855700 11.16946340 12.91782600 0.00398496 0.00590470 0.02785286 +H 8.68928940 11.10755820 12.96171800 -0.01560413 0.24349273 0.42338570 +H 7.85930300 10.82693700 11.40734460 -0.15209398 0.04721456 -0.07517239 +H 11.17002380 8.56348620 11.28769760 -0.02462725 -0.08100958 -0.09463439 +H 11.99486700 8.85283520 12.84839640 -0.05703900 -0.00599572 0.02141450 +H 7.93316100 8.75748060 12.91790480 -0.09556143 -0.03790028 0.07893137 +H 8.71618140 8.51080440 11.32835460 -0.01526233 -0.05550120 -0.13305534 +H 11.48606440 9.70329480 7.64962100 0.07575453 -0.00237266 0.01285017 +H 10.46339480 10.82331080 8.55891720 -0.00209146 0.21265646 0.21255456 +H 9.90979500 9.77758400 5.72472780 0.04524740 -0.05523747 -0.09598791 +H 8.84986320 10.87515760 6.61947840 -0.10478949 0.06832155 0.00105553 +H 9.53732780 8.04512560 7.59757700 0.01846994 -0.06711526 -0.11057215 +H 10.03381640 8.44319820 9.24562460 0.09035537 -0.07841826 0.17115653 +H 8.58500160 9.18079740 8.56857720 -0.12127551 0.04045921 0.01206243 +H 10.70580980 12.34857000 6.58595440 0.01150549 0.52711004 0.47918256 +O 9.96250320 8.70851160 12.97947000 0.10475635 -0.10367645 0.22102198 +O 9.87953000 10.97292500 11.26577200 0.16711774 0.03565087 -0.02219687 +O 10.68251300 11.63695740 5.94258460 0.02447242 -0.47561678 -0.53078107 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=0.1 energy=-141.98112044 stress="0.00016354812359523855 -1.3801655643282747e-05 6.0421909010045644e-05 -1.3801655643282747e-05 0.0004530452951170663 2.837226521087431e-05 6.0421909010045644e-05 2.837226521087431e-05 0.00029992809392016817" free_energy=-141.98112044 pbc="T T T" +C 11.01702840 10.60886140 11.77923740 0.30971183 -0.20744196 0.16838599 +C 11.03862900 9.08748180 11.67434240 -0.25762687 0.22558936 -0.08499301 +C 8.67674740 10.58979060 11.70308840 -0.13612206 -0.28320805 0.00102277 +C 8.68567140 9.06587400 11.60711680 0.69896564 0.35231990 -0.31537158 +C 10.54122060 10.95332140 7.67151320 -0.08142675 -0.09849586 0.00967533 +C 9.88921100 9.59788220 7.45990700 -0.05682592 -0.27427873 0.00480711 +C 9.83647780 12.05703520 6.89120540 0.39013941 -0.00600024 -0.11381804 +H 11.89041300 11.04454940 11.27399420 0.04436474 0.04573095 -0.04547777 +H 11.04179880 10.90623660 12.84740800 -0.02305169 0.02178501 0.01999817 +H 8.57717140 10.88603680 12.76047240 0.01655838 0.07676333 0.19881382 +H 7.83292360 11.00733300 11.14219100 -0.09408661 0.08980741 -0.10929165 +H 11.09500340 8.79127940 10.61278900 0.04134044 -0.03712072 -0.11227796 +H 11.88503240 8.66274480 12.22422620 0.12548725 -0.04200999 0.09437150 +H 7.82358320 8.63391400 12.10154940 -0.40772934 -0.20240416 0.26305031 +H 8.69215920 8.76145640 10.54180400 -0.02660526 -0.02260319 -0.01576063 +H 10.53123240 11.17351380 8.74429200 -0.00478783 0.06800214 0.19335415 +H 11.59361820 10.88756080 7.36629080 0.22553564 0.02208096 -0.09228782 +H 8.85791880 9.60647740 7.84779740 0.00286776 0.00133561 0.03764448 +H 9.81958660 9.36046140 6.38107060 0.01909231 0.01694451 -0.04955922 +H 8.79251360 12.14410580 7.18088320 -0.44220740 0.02688379 0.13496943 +H 10.31153320 13.02882220 7.06966920 0.03206598 0.09960580 0.01412706 +H 9.86936420 11.86745040 5.80957100 -0.01466355 -0.01915096 -0.09784261 +H 11.42928040 8.41739380 7.79714760 0.45022907 -0.03205495 -0.20617697 +O 9.85144580 8.53772920 12.25926460 -0.16281137 -0.10295003 0.09913220 +O 9.86434220 11.15551960 11.14857340 -0.13524961 0.09291876 -0.16199227 +O 10.54219480 8.51825300 8.16014720 -0.51316418 0.18795129 0.16549721 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=0.1 energy=-141.94899864 stress="0.00031188944059768424 7.102893558837281e-06 -2.9964630226615276e-05 7.102893558837281e-06 0.00035152704307891996 3.630547921174609e-05 -2.9964630226615276e-05 3.630547921174609e-05 0.0002858855909227358" free_energy=-141.94899864 pbc="T T T" +C 10.93702280 10.51518240 12.21786640 0.06857588 -0.22386691 0.09247323 +C 10.92460560 8.99320780 12.11597060 -0.18987880 0.20893757 0.40353116 +C 8.62348820 10.56376660 11.83111660 0.06080558 -0.22547236 -0.21263068 +C 8.61359220 9.04492280 11.72804420 -0.08665928 0.07012586 -0.06957974 +C 10.98084720 10.53872040 7.22641960 -0.04054958 -0.10762252 -0.03794549 +C 9.54156580 10.05512280 7.37068960 0.04618721 0.48522578 -0.10201996 +C 11.81509380 10.23376800 8.46178560 0.11329374 0.02800064 0.12539908 +H 11.88317860 10.91795660 11.83726700 0.09706978 0.08291884 -0.08238536 +H 10.82684440 10.82067460 13.27647780 -0.03731097 -0.00313413 0.04859448 +H 8.40287180 10.86618960 12.86300220 -0.06636327 0.09598810 0.32218546 +H 7.87947040 11.00935980 11.16082740 -0.10421689 0.04757074 -0.08632494 +H 11.14048160 8.68697060 11.08520460 0.04894687 -0.10788451 -0.31475904 +H 11.66892600 8.54916040 12.79003820 0.06616367 -0.02460251 0.02852579 +H 7.66567820 8.63311860 12.10152660 -0.04287792 -0.02371652 0.01823647 +H 8.74175840 8.74276580 10.66847420 0.00231115 0.00007262 -0.01181020 +H 11.42308280 10.07370860 6.33298640 0.01732258 -0.03260946 -0.07245598 +H 10.97651280 11.62368000 7.04598740 -0.02331013 0.15982300 -0.03383878 +H 9.51627300 8.97601140 7.50633720 -0.00769040 -0.44364831 0.05151878 +H 9.08680620 10.51260680 8.26860900 -0.03989631 0.02163613 0.08822924 +H 11.87059140 9.15391520 8.65076420 -0.00153673 -0.14925245 -0.00713989 +H 12.84660280 10.59915600 8.36222520 0.02184098 0.02646497 -0.04076209 +H 11.37736220 10.69779800 9.35503640 -0.04788192 0.05858230 0.05828292 +H 8.73300240 11.26727980 6.04657700 0.01270519 0.06589254 0.01438931 +O 9.65054500 8.47496600 12.52659940 0.12452722 -0.03931788 -0.01046212 +O 9.89192640 11.08759500 11.43247080 0.05473082 0.12889731 -0.12522057 +O 8.74053440 10.30864880 6.20926220 -0.04630845 -0.09900884 -0.04403108 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=0.1 energy=-141.93576045 stress="0.00030446822383191775 2.158883705513624e-05 -4.202195883146918e-05 2.158883705513624e-05 0.00043472836949288237 2.7470286002565546e-05 -4.202195883146918e-05 2.7470286002565546e-05 0.00023929324334327474" free_energy=-141.93576045 pbc="T T T" +C 11.09441240 10.49769460 11.70979980 0.09230875 -0.25591382 -0.17977763 +C 11.04706220 8.97699200 11.79861900 -0.18298164 0.26161157 0.34542581 +C 8.74489920 10.56764320 11.64709800 0.28037693 -0.13807844 0.02438474 +C 8.69845980 9.04888960 11.75150100 0.03050344 0.15608369 0.15141916 +C 9.88915080 9.57994260 7.61663120 0.09220381 -0.29573739 -0.13972381 +C 10.38993260 11.00036420 7.43515640 0.06301016 0.05383456 -0.01281114 +C 11.02744500 8.55055720 7.60483520 -0.26958332 0.25361253 0.58474258 +H 11.97608380 10.82839780 11.14223840 0.06623211 0.01844195 -0.00501027 +H 11.13284960 10.93522500 12.72000860 0.02780755 0.05045328 0.22461193 +H 8.68362760 11.01286300 12.65795380 -0.00777291 0.02577615 0.06913230 +H 7.91831420 10.94627380 11.03909300 -0.11194810 0.09236043 -0.14703661 +H 11.10223300 8.53803360 10.79308080 0.00083691 -0.10802185 -0.27542157 +H 11.87621400 8.59867780 12.40348160 0.15905105 -0.10657850 0.10336783 +H 7.81962600 8.72179360 12.32238660 -0.08263028 -0.02561112 0.02570491 +H 8.65726660 8.60457680 10.74277400 -0.01113679 -0.07068280 -0.17377315 +H 9.33350440 9.52577020 8.55812180 -0.09009259 -0.00408442 0.20641512 +H 9.17171020 9.33655380 6.81498160 -0.04702146 0.01355283 -0.07993524 +H 11.03391920 11.27477460 8.28228420 0.03222385 0.04319557 0.06374163 +H 11.00320060 11.06700920 6.51656600 0.04600178 0.03428710 -0.07289912 +H 11.75975280 8.77464820 8.39862300 0.00964346 -0.00566525 -0.03693657 +H 10.65420180 7.53766620 7.78729780 -0.07582103 -0.13869436 0.00161896 +H 11.55521160 8.54800440 6.65840920 0.27299406 0.01071673 -0.48484231 +H 8.76405360 11.79222900 6.67094580 -0.07559691 -0.02998227 -0.10641926 +O 9.84169440 8.55157320 12.45420840 0.11053020 -0.02435534 -0.05014611 +O 9.96043340 10.99251100 11.00796120 -0.34248848 0.11322118 -0.12553085 +O 9.34746240 11.98033740 7.42412540 0.01334946 0.07625798 0.08969869 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=0.1 energy=-141.91906325 stress="0.00034107298340625 1.65658889634448e-05 4.065072424254913e-05 1.65658889634448e-05 0.00036737294275714853 1.9412878453106934e-05 4.065072424254913e-05 1.9412878453106934e-05 0.0001507636279696736" free_energy=-141.91906325 pbc="T T T" +C 11.01676560 10.57555460 11.77265220 0.13260890 0.47489380 -0.01581824 +C 11.01927100 9.07022260 11.73173620 0.00142524 -0.30313763 0.03858324 +C 8.66947180 10.58266860 11.79182380 -0.01040205 -0.08350640 -0.17710449 +C 8.66794660 9.06453840 11.74874200 0.16167287 -0.01817879 -0.05734310 +C 9.50812720 10.12554820 7.15989800 0.00901306 -0.16095237 0.54529446 +C 10.87052600 10.38140040 7.80679840 -0.13257920 0.25172695 -0.59453386 +C 9.02104820 8.69401340 7.40832700 0.19437000 0.23621039 0.05080569 +H 11.86973980 10.99964500 11.21513380 -0.04934364 -0.07217988 0.03884411 +H 11.07137180 10.92978400 12.82173560 0.01034688 -0.02458484 0.02882627 +H 8.63190100 10.92223300 12.83786020 -0.00450736 0.09293818 0.25022949 +H 7.80419900 10.99464320 11.25353900 -0.02285626 0.02012708 -0.04203842 +H 11.06347200 8.72073600 10.68452760 0.01519565 -0.03525653 -0.13531931 +H 11.87961340 8.65582700 12.27491060 0.06196015 0.00199365 0.03162933 +H 7.81649460 8.64947400 12.29911940 -0.10573923 -0.04996011 0.09595883 +H 8.61119940 8.72276320 10.69599780 -0.00269473 -0.00850820 -0.02141992 +H 8.78776140 10.84902420 7.57074800 -0.03124667 0.05476381 -0.00122376 +H 9.57105980 10.31359220 6.08747680 0.04882836 0.07430567 -0.42865850 +H 10.78404720 10.30491320 8.88532520 -0.04749637 -0.01035885 0.46615818 +H 11.59113020 9.62213140 7.46391560 0.15608843 -0.16607257 -0.05323075 +H 8.93527780 8.48470560 8.48185680 -0.01983508 0.00020541 0.12697326 +H 8.04398920 8.51744720 6.95763540 -0.25776174 -0.04069566 -0.12558787 +H 9.72088880 7.96175500 6.99215880 0.11647701 -0.14488190 -0.09585515 +H 11.47445840 11.82130400 6.61283380 0.05628555 0.05349133 -0.66599789 +O 9.85171820 8.53699100 12.36354680 -0.15368799 -0.01086652 0.05939925 +O 9.83872460 11.10446360 11.15346860 -0.05554774 -0.00822989 -0.04991918 +O 11.38005020 11.70245220 7.56101180 -0.07057403 -0.12328615 0.73134834 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=0.1 energy=-141.92758718 stress="0.00022507970427126584 -6.25773829791238e-05 -1.7695009171862708e-05 -6.25773829791238e-05 0.0003895406797837104 -2.5578821628003123e-05 -1.7695009171862708e-05 -2.5578821628003123e-05 0.0002362040770580192" free_energy=-141.92758718 pbc="T T T" +C 11.06271620 10.59907500 12.12051460 0.10389114 -0.18829311 -0.16024158 +C 11.02577880 9.09947680 12.36368860 0.00000211 0.02260726 0.11603664 +C 8.73186020 10.60379360 11.80528580 0.15944146 -0.17843391 -0.22065299 +C 8.69895920 9.10110060 12.05348840 0.09019721 0.18425831 -0.11752375 +C 10.70019300 9.71114920 7.19892080 -0.08118935 0.20794992 -0.12277219 +C 9.64635020 10.81813580 7.13978900 0.19374434 -0.06049014 0.04712719 +C 10.50640960 8.80587880 8.40815280 0.05120431 -0.21332738 -0.28266207 +H 11.99584720 10.89537100 11.62120300 0.06330149 0.00676187 -0.00750595 +H 10.98356600 11.13217740 13.07707500 -0.00505666 0.15946336 0.30080364 +H 8.55672780 11.13863120 12.74910360 -0.04092090 0.15162848 0.24832318 +H 7.96494620 10.90373520 11.07600400 0.01891780 -0.00027751 -0.02890833 +H 11.20402420 8.55822440 11.41930960 0.02853282 -0.06704660 -0.13442389 +H 11.79093440 8.79915240 13.09125460 0.06576388 -0.01181096 0.06352075 +H 7.76777560 8.81133320 12.54754780 -0.18028049 -0.07576050 0.12675328 +H 8.77285960 8.56341880 11.09032500 0.01590038 -0.05181157 -0.07619487 +H 10.66297720 9.14306680 6.25752340 -0.00554766 -0.07873520 -0.03592614 +H 11.69597160 10.18051700 7.23839240 0.11845063 0.03924427 0.02223359 +H 8.64702620 10.37330580 7.07212580 -0.18678714 -0.04900756 -0.04314464 +H 9.67905840 11.40638160 8.07515340 -0.00621272 0.06309061 0.06101940 +H 9.55308300 8.26431020 8.34444820 -0.11330027 -0.05579359 0.01574415 +H 11.30447060 8.05378140 8.47861380 0.03068841 -0.02524396 0.01986996 +H 10.49748280 9.38803980 9.32802680 0.00217072 0.18323391 0.29580442 +H 10.61614320 12.10807140 6.03255740 0.70326501 0.36402398 0.04141124 +O 9.76684660 8.70568340 12.91716440 -0.02782574 -0.02090411 0.08882059 +O 10.00131940 10.99808300 11.25608860 -0.29015039 0.08082918 -0.16299010 +O 9.76646600 11.66743100 5.99186400 -0.70820038 -0.38615503 -0.05452155 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=0.1 energy=-141.94505695 stress="0.0002826465347958222 1.0836339623612114e-05 2.265443118367091e-06 1.0836339623612114e-05 0.00034987053407389227 2.8121812174179995e-05 2.265443118367091e-06 2.8121812174179995e-05 0.0002826854381222038" free_energy=-141.94505695 pbc="T T T" +C 11.04991860 10.58110560 11.96618580 0.04621544 -0.18866094 0.10763839 +C 11.04539520 9.08169220 11.69674820 0.11863361 0.14808335 -0.06935664 +C 8.70011280 10.59247180 11.92379800 0.15881390 -0.05151255 -0.27292486 +C 8.70090120 9.09948980 11.65407080 0.06162977 -0.16313787 0.01503983 +C 10.25807100 10.85426680 7.88231380 0.28824081 0.18126717 -0.25968794 +C 10.14288320 9.65807580 6.95322040 -0.06119378 0.00962200 -0.13476316 +C 11.70645420 11.33294900 8.04042440 -0.24062279 -0.45978966 -0.35693007 +H 11.91784400 11.06314720 11.50204440 0.11815345 0.05310113 -0.06949466 +H 11.08181800 10.76022020 13.05895180 0.00520877 0.00905505 0.04409855 +H 8.62776280 10.77274980 13.00392520 -0.00781104 0.06918046 0.32871142 +H 7.85790180 11.08362600 11.42208360 -0.08566015 0.06099742 -0.06306528 +H 11.11440700 8.90164100 10.60477660 -0.00348119 -0.00831505 -0.04486414 +H 11.89406460 8.58837180 12.18782900 0.06949915 -0.03041907 0.04842438 +H 7.83096920 8.60831660 12.11313120 -0.01869089 0.00127765 0.02807628 +H 8.67628800 8.91078000 10.56132140 -0.00532750 0.02480707 -0.04179048 +H 9.63394700 11.66757640 7.48754920 -0.08955176 0.08898123 -0.01812716 +H 9.85637080 10.59691900 8.86637700 -0.11590178 -0.06922894 0.28086328 +H 10.47450900 9.91355220 5.93489500 0.04056271 0.06399576 -0.00850930 +H 10.79538580 8.84236220 7.30245520 0.15930671 -0.17513912 0.11381075 +H 12.12960240 11.65647040 7.08039220 0.02003497 0.05257000 -0.09700091 +H 11.77198040 12.15966320 8.73401620 0.03055556 0.45167501 0.37894635 +H 12.34342780 10.52245320 8.41500360 0.11688402 -0.11232593 0.09612333 +H 8.45113880 8.96698540 7.66726580 -0.07100458 -0.04858273 0.17319489 +O 9.86445660 8.47661380 12.21599840 -0.22843823 -0.03260476 0.05655288 +O 9.89395600 11.19891360 11.40621000 -0.22427377 0.10763261 -0.06399813 +O 8.80125300 9.18658860 6.78967560 -0.08178141 0.01747069 -0.17096761 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=0.1 energy=-142.13405243 stress="0.0002664778492316395 -4.6069689846768734e-05 1.2545464550570979e-05 -4.6069689846768734e-05 0.00038511141779856386 -4.0470900123123306e-05 1.2545464550570979e-05 -4.0470900123123306e-05 0.00024007907430825993" free_energy=-142.13405243 pbc="T T T" +C 11.03322480 10.54113620 11.84403000 0.03390936 -0.09239305 0.02611117 +C 11.03954540 9.02762100 12.01830420 -0.00111287 0.17520300 -0.07830223 +C 8.67294320 10.52497480 11.86160520 0.10933147 -0.41227709 -0.35455145 +C 8.69293440 9.00757740 12.02013340 0.08213553 0.31301018 0.41568640 +C 9.70743720 10.72560740 6.76291640 0.42994262 0.30120221 0.30124652 +C 10.56605960 9.83321080 7.66055820 -0.29971393 0.19466807 0.12845187 +C 10.46809720 11.19158000 5.52953680 0.03414337 0.04842136 -0.13209667 +H 11.88874680 10.87671660 11.23994600 -0.00789704 0.00727370 -0.03481474 +H 11.07352580 11.03670760 12.83101220 -0.00676906 0.03770682 0.04863216 +H 8.63742220 11.01502800 12.83810280 -0.01153118 0.15985041 0.37670448 +H 7.81841740 10.84421640 11.25960380 -0.19967217 0.07715784 -0.10020435 +H 11.08175900 8.54386800 11.02742460 0.00670430 -0.05886113 -0.10706072 +H 11.90360760 8.71061960 12.61186500 0.13070436 -0.03948794 0.10025388 +H 7.84007700 8.67923880 12.62723960 -0.07299543 -0.06113663 0.04901492 +H 8.65085600 8.52189000 11.03939900 -0.00934043 -0.13572350 -0.31953377 +H 8.81434840 10.17522800 6.47932240 -0.40262062 -0.25089232 -0.11542797 +H 9.37266300 11.60131520 7.34923560 -0.00762069 -0.05876950 -0.01340455 +H 10.87846360 8.94547980 7.10281740 0.07385187 -0.25318693 -0.13228576 +H 11.48499400 10.36876900 7.95432920 0.13802959 0.09681406 0.02202558 +H 10.82123780 10.34259040 4.93000220 0.02254375 -0.13298187 -0.06740374 +H 9.84376180 11.81214800 4.87547080 -0.08189354 0.05984777 -0.04757137 +H 11.35324540 11.78662940 5.79220020 0.07221684 0.05630271 0.08302938 +H 9.83930980 10.07286260 9.48732500 -0.00053792 0.21132011 0.17067582 +O 9.87532360 8.59874500 12.72502780 -0.15275919 -0.07046706 0.04786222 +O 9.84409380 10.96751540 11.15083840 0.10849932 0.08719815 -0.04957389 +O 9.86774480 9.36222200 8.81509600 0.01245170 -0.25979936 -0.21746318 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=0.1 energy=-142.08002891 stress="0.0003063003189716748 1.2344338160498517e-05 1.0100734082562891e-05 1.2344338160498517e-05 0.00036905997274180175 -3.0097873963434632e-05 1.0100734082562891e-05 -3.0097873963434632e-05 0.0002820576733758316" free_energy=-142.08002891 pbc="T T T" +C 10.93211440 10.65341380 11.66325640 -0.11327322 0.01698785 -0.17539218 +C 10.97903880 9.16288020 11.91360020 0.03866717 -0.25590216 -0.01362277 +C 8.56628280 10.55369180 11.61118460 -0.00001971 -0.10542938 -0.09797517 +C 8.63812840 9.05700940 11.84587360 0.07969269 -0.04877059 0.03824406 +C 10.85157240 9.76703380 7.85356840 -0.05755896 -0.01921673 0.02053308 +C 9.66795900 10.54184180 7.27560940 0.37346658 0.06941409 0.03486082 +C 11.57134200 8.91231080 6.81191360 -0.50568233 0.31914814 -0.33332424 +H 11.78054360 10.98060320 11.05146640 0.10059643 0.03625353 -0.07797081 +H 10.94999320 11.19321900 12.61861580 -0.00043494 0.16589098 0.26037178 +H 8.46437900 11.07991380 12.57061480 -0.02358001 0.12821783 0.21856913 +H 7.72126220 10.81493580 10.96200020 -0.06899180 0.01921126 -0.05398641 +H 11.07520980 8.61676260 10.95507120 0.01104755 0.00453483 -0.06954960 +H 11.83286840 8.89578560 12.55056580 0.07417698 0.02127196 0.04177526 +H 7.77633360 8.70591500 12.42779180 -0.05865974 -0.01254072 0.05024579 +H 8.65214440 8.52622600 10.87522120 0.00200917 -0.03676897 -0.07409745 +H 11.55816920 10.48164440 8.31031760 0.00809507 0.03185853 -0.01089340 +H 10.48350200 9.12639540 8.67273680 0.00157804 -0.02278407 0.02410587 +H 10.02475520 11.17725040 6.44254200 -0.00639107 -0.00665898 -0.04278389 +H 8.93952160 9.83511940 6.85249680 -0.15927525 -0.17367101 -0.10077867 +H 11.95187340 9.53799280 5.98707520 0.01832544 -0.04079819 0.04077372 +H 12.40830620 8.37419180 7.23938140 0.40932771 -0.26654793 0.21412596 +H 10.88167860 8.17548200 6.36810360 0.04589222 -0.00841434 0.01576841 +H 9.40627660 11.25266980 9.10651540 0.10006673 -0.06535228 0.14730730 +O 9.80925760 8.71551620 12.60086620 -0.13255555 0.04685807 0.03586626 +O 9.74575880 11.01617060 10.93811060 0.08288963 0.03930888 -0.06324789 +O 9.01129700 11.37695960 8.22031820 -0.21940885 0.16389939 -0.02892498 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=0.1 energy=-158.64394288 stress="0.00026650641661890866 6.33375551000925e-05 -1.6538470013854795e-05 6.33375551000925e-05 0.0004897857076507405 5.866999229651972e-05 -1.6538470013854795e-05 5.866999229651972e-05 0.00027113252331886734" free_energy=-158.64394288 pbc="T T T" +C 11.79060040 10.38462480 12.08155380 -0.16454653 -0.28914118 0.11141786 +C 11.77536940 8.88708640 11.79992680 -0.12941321 0.15995105 0.20489029 +C 9.46263460 10.33696140 12.39483420 -0.07549127 -0.25277683 0.12003721 +C 9.45010600 8.83374680 12.13123040 0.20598216 0.22186656 -0.13977941 +C 9.05598960 10.16116180 7.12382980 0.20286377 -0.25475602 0.13670058 +C 8.95108860 10.63189520 8.57379440 0.30481206 0.16448061 -0.26530905 +C 8.68538640 8.68550440 6.96108880 -0.01694521 0.24049510 0.28337048 +C 9.21242440 12.12880140 8.75269860 0.21762722 -0.38852119 0.15540271 +H 12.55973140 10.88804660 11.49072740 0.16205450 0.11411486 -0.12638941 +H 11.98257000 10.55981660 13.15756480 0.04486442 0.00273038 0.06585534 +H 9.54255560 10.51469160 13.48488180 0.02716776 0.03265849 0.06607183 +H 8.53579620 10.79957560 12.03128500 -0.05195796 0.07896577 -0.06517100 +H 11.67219180 8.71463580 10.71733840 -0.02855784 -0.03695797 -0.22922647 +H 12.69709360 8.41652820 12.15180080 0.19489448 -0.11656183 0.06096911 +H 8.67796020 8.33248480 12.72230120 -0.13284979 -0.07294807 0.12214187 +H 9.25908920 8.64933180 11.05689760 -0.04351603 -0.02146528 -0.06016106 +H 8.38305940 10.77449380 6.50295640 -0.14080058 0.13836717 -0.14001074 +H 7.95705880 10.36874800 8.94697000 -0.27127958 -0.05981800 0.09324019 +H 9.68021700 10.05886360 9.16643280 0.03674503 -0.03182783 0.04344766 +H 9.33328340 8.06133340 7.59152620 0.05456332 -0.04174751 0.02922861 +H 7.64163640 8.51253100 7.25970740 -0.06241418 -0.01747794 -0.00723409 +H 8.79711120 8.36219040 5.92362920 0.01911873 -0.09040976 -0.27023832 +H 8.48681060 12.72506900 8.20461640 -0.29857222 0.24967241 -0.23023775 +H 10.21455520 12.38867160 8.39355640 0.07107871 0.01980154 -0.06329477 +H 9.16393980 12.40323380 9.81073640 -0.01884867 0.05951281 0.15041704 +H 10.51605540 10.10325560 5.79377680 0.02328240 -0.13955429 -0.44480123 +O 10.70064960 8.24586500 12.50097180 0.06967825 -0.02566088 0.02527692 +O 10.54281160 10.97273100 11.71536440 -0.08073112 0.17837998 -0.14030870 +O 10.42305480 10.39243480 6.70851540 -0.11880862 0.17862787 0.51369432 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=0.1 energy=-158.64176368 stress="0.00023309409533982885 -2.5460988177215573e-07 -1.8219127417690503e-05 -2.5460988177215573e-07 0.00045009434080989436 6.097455095257873e-05 -1.8219127417690503e-05 6.097455095257873e-05 0.0002693287708720509" free_energy=-158.64176368 pbc="T T T" +C 11.73533320 10.38740140 12.18279560 0.03704551 -0.18148295 0.21595639 +C 11.73513060 8.89749460 11.88161740 -0.14411439 -0.02276483 -0.02451183 +C 9.40121140 10.33537400 12.46935480 0.33613776 -0.32918545 0.02428537 +C 9.41294480 8.83681420 12.17560000 -0.28294492 0.27267850 -0.04760694 +C 8.86453880 10.08970700 7.33388960 -0.31809553 -0.18081469 -0.15804644 +C 9.77761440 10.58748540 8.43864760 -0.04375489 -0.18439721 0.06796376 +C 8.71363220 8.56581300 7.32524180 0.21225891 0.26558751 0.12781177 +C 9.86041820 12.10001900 8.55006840 -0.01998856 0.02543750 0.02776343 +H 12.51872320 10.89616020 11.61108940 0.08458338 0.11811557 -0.11069517 +H 11.92760460 10.54451760 13.26527740 -0.02868430 0.00945876 -0.01957302 +H 9.47769000 10.49538380 13.55785100 -0.02456535 0.03270741 0.19826494 +H 8.49059880 10.80825340 12.09910220 -0.25506936 0.11046414 -0.10870368 +H 11.64875220 8.73647200 10.78937540 -0.01439305 -0.00008168 -0.04951377 +H 12.65366800 8.41532780 12.23761280 0.08769310 -0.02144651 0.05517863 +H 8.62671020 8.32867300 12.74592300 -0.09065326 -0.09003475 0.08990613 +H 9.22581960 8.67133740 11.09817200 -0.00867244 -0.02695478 -0.11880619 +H 7.85940240 10.54326520 7.47329500 0.00002193 0.01084544 0.04471636 +H 9.42352520 10.16072860 9.38975820 -0.01185166 0.03224143 0.02105384 +H 10.77508620 10.15672800 8.26679240 0.15454068 -0.02825366 -0.01944336 +H 9.69700880 8.09111460 7.21641920 0.09634197 -0.06202282 -0.02649136 +H 8.26335600 8.21760660 8.26064720 -0.08720849 -0.07376119 0.17646920 +H 8.07462080 8.22809360 6.50401140 -0.13797695 -0.03388514 -0.18888146 +H 8.86576960 12.53183980 8.72510760 -0.10824007 0.06046650 -0.00114284 +H 10.26444160 12.54434300 7.63459440 0.04264249 0.04880796 -0.10120668 +H 10.49284480 12.38641180 9.39663500 0.09170567 0.05037172 0.09678631 +H 8.85438820 10.24283120 5.36297180 -0.17611580 -0.09978977 -0.16209552 +O 10.64613660 8.24399640 12.55105800 0.30722650 -0.08066401 0.08196995 +O 10.49325400 10.98428280 11.81480280 -0.00460230 0.18474131 -0.14640471 +O 9.41044440 10.55836220 6.08950180 0.30673342 0.19361571 0.05499688 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=0.1 energy=-158.68389452 stress="0.0002516248176176108 5.8503868289625217e-05 2.0106840645268267e-05 5.8503868289625217e-05 0.0003844859686520774 -9.795018724068001e-06 2.0106840645268267e-05 -9.795018724068001e-06 0.0003094396045752112" free_energy=-158.68389452 pbc="T T T" +C 11.76781140 10.59390580 11.79313980 -0.45139984 -0.19854282 0.44311824 +C 11.82096900 9.07816520 11.78238940 0.14603024 -0.11302761 0.04332621 +C 9.42128440 10.49098100 12.00894440 0.12515815 -0.03442440 -0.04328749 +C 9.49167640 8.97030640 12.00203280 0.03854849 0.19426063 -0.13663266 +C 9.82836380 10.24512200 7.93841500 0.10026945 0.01918656 -0.33279525 +C 8.43610900 10.84586540 8.00352040 -0.40583039 -0.05876245 -0.10570586 +C 10.89113240 11.29439060 7.62014720 -0.14560345 -0.31637441 -0.10129529 +C 7.34389960 9.85902220 8.43511400 0.47346708 0.01930319 0.03441242 +H 12.54315680 11.01992160 11.16742500 0.37878704 0.22572507 -0.31451000 +H 11.89236040 10.95779740 12.83426540 0.03660773 0.01976786 -0.02518416 +H 9.44550900 10.86017560 13.05065460 0.00412918 0.03609871 0.09426374 +H 8.50189080 10.85095740 11.52507340 -0.01561895 -0.00735456 -0.03085515 +H 11.78380260 8.70730080 10.74308480 0.00147948 -0.02346987 -0.18690011 +H 12.74211040 8.70630900 12.25227940 0.07116392 0.02068340 0.02156975 +H 8.70304760 8.54239780 12.62694860 -0.11906098 -0.10801670 0.16083352 +H 9.36148480 8.59979280 10.96788760 0.00411888 -0.04593647 -0.08544473 +H 10.05870760 9.79123180 8.91421580 0.05765544 -0.09786591 0.17408523 +H 8.46142860 11.69562400 8.69687200 0.05378585 0.13120387 0.12818246 +H 8.18327220 11.26118880 7.01030140 0.07435678 -0.02783636 0.02878862 +H 10.67433900 11.78438780 6.66478120 -0.05422658 0.07613020 -0.13959217 +H 10.93011820 12.04535600 8.40668020 0.01281295 0.27125882 0.29145136 +H 11.88329360 10.83491140 7.54736500 0.18862874 -0.08747272 -0.00260382 +H 7.55571840 9.45817760 9.43709300 -0.01029551 -0.01902372 0.08343888 +H 7.30197340 9.01046320 7.74903920 -0.02998012 -0.16897628 -0.14980509 +H 6.36178860 10.33015000 8.46286480 -0.27123641 0.16405618 0.00242210 +H 10.67212980 8.82411380 6.85859620 0.58373617 -0.24733383 -0.03086511 +O 10.74141080 8.51639860 12.52610460 -0.10922225 -0.03098055 0.13943960 +O 10.51713120 11.05402660 11.27241220 -0.11738740 0.07503787 -0.09929451 +O 9.79458160 9.20955660 6.92283200 -0.62087370 0.33268631 0.13943927 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=0.1 energy=-158.85969202 stress="0.00034203327703432186 -3.4868103350619064e-05 2.9669019871395196e-05 -3.4868103350619064e-05 0.000299572733598086 1.2225456136177819e-05 2.9669019871395196e-05 1.2225456136177819e-05 0.0002622538143080611" free_energy=-158.85969202 pbc="T T T" +C 11.54061880 10.35949660 11.82937440 -0.19366989 0.20570940 0.08681423 +C 11.63013980 8.86377340 12.04505540 0.20513737 -0.00331911 -0.16228205 +C 9.22537100 10.26691740 12.31180300 -0.06664133 0.25217225 -0.19697013 +C 9.34106160 8.77203080 12.52212860 -0.05103838 0.05741354 0.24912959 +C 9.91814100 10.70587120 7.84387920 0.10328133 -0.13131280 -0.19955068 +C 9.13318900 10.51349000 6.54644980 -0.04216789 0.10242950 0.20540424 +C 11.41030260 10.42680060 7.65447140 -0.21162010 0.08000555 -0.01171151 +C 7.65378680 10.85907760 6.67676000 0.08226927 -0.07799558 -0.14297977 +H 12.23401120 10.71069460 11.05955920 0.15005884 -0.01769279 -0.15595014 +H 11.75681740 10.90043580 12.76774340 0.02496037 0.00223246 0.09853515 +H 9.35002420 10.81189820 13.26341960 0.02584257 -0.01044298 0.10513946 +H 8.25348640 10.53829660 11.87080600 0.01764857 -0.04000016 0.01867715 +H 11.49557460 8.34756100 11.07447020 -0.02766265 -0.06394407 -0.03395875 +H 12.61484840 8.59292540 12.45397680 -0.01113686 -0.03319528 0.03875297 +H 8.64196100 8.43726180 13.30317280 -0.02357069 -0.01434614 -0.03031252 +H 9.11713720 8.24280760 11.58378880 -0.05525951 -0.11919922 -0.20554089 +H 9.78792280 11.75164780 8.17552860 -0.01214430 0.17995202 0.03769719 +H 9.60127880 11.13408380 5.77186100 0.07149736 0.09921320 -0.13437135 +H 9.24992520 9.47017540 6.22895260 0.03361290 -0.21872572 -0.05337822 +H 11.56293700 9.39447080 7.32406580 0.00938029 -0.18485909 -0.06137336 +H 11.84797220 11.10135920 6.91125900 0.09285162 0.12840485 -0.14393528 +H 11.95169720 10.56578780 8.59418580 0.12285819 0.03784245 0.20923218 +H 7.51889240 11.89733200 6.99057200 -0.02461200 0.27786270 0.08424742 +H 7.17007000 10.22311540 7.42046680 -0.08448534 -0.14368247 0.17098767 +H 7.12533680 10.73182800 5.72398540 -0.03616405 -0.02678568 -0.10462245 +H 9.70443520 10.11284720 9.69832320 0.13808362 0.11544316 0.33242927 +O 10.64946200 8.42605300 12.97988600 0.03687086 -0.13385624 0.15261427 +O 10.22385400 10.73222160 11.37736540 -0.04964763 -0.09597607 0.03474512 +O 9.36403800 9.83031480 8.82800680 -0.22453253 -0.22334769 -0.18746883 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=0.1 energy=-158.65718359 stress="0.00029357687154687014 -5.5826179735002666e-06 9.263460599362156e-06 -5.5826179735002666e-06 0.00035292726323622064 5.4281855615003616e-05 9.263460599362156e-06 5.4281855615003616e-05 0.00039766680010713584" free_energy=-158.65718359 pbc="T T T" +C 11.91081660 10.45412200 12.23147280 -0.17226146 -0.10448517 -0.49043475 +C 11.89343640 8.98049420 11.84718420 0.06028933 0.16439482 0.06090270 +C 9.60786760 10.34803460 12.70577260 0.26655433 -0.16715603 0.04935421 +C 9.60474480 8.87086060 12.33592500 0.18235270 0.12409817 0.02722890 +C 9.01172500 10.84225540 7.65742560 -0.18798314 -0.34862261 0.11279924 +C 10.04888520 9.74046300 7.43842720 -0.03533251 0.17664831 -0.00220071 +C 8.57384020 10.94091980 9.11644880 0.16097180 0.09377871 -0.26606633 +C 10.54988520 9.65671340 5.99904440 -0.19587806 -0.22482356 0.08996750 +H 12.63070680 11.00874860 11.61498080 0.05839676 0.05446843 -0.02244858 +H 12.18004080 10.56248240 13.28731600 0.08293520 0.03995258 0.39241361 +H 9.77596000 10.46223720 13.79524740 -0.01220863 -0.01308464 0.01468011 +H 8.65997680 10.81870360 12.44005340 -0.25495730 0.13375839 -0.07104081 +H 11.70430900 8.87810360 10.76278200 -0.01224368 0.01388847 -0.12824966 +H 12.85115660 8.50087260 12.08607920 0.08773772 -0.04827363 0.03081157 +H 8.88366720 8.31863240 12.94633540 -0.10613101 -0.11495113 0.10855151 +H 9.33877180 8.75257500 11.26970900 -0.01540699 -0.01078547 -0.08852491 +H 9.45071140 11.80270940 7.33940420 0.06975979 0.19187123 -0.05567841 +H 10.88751660 9.93076440 8.12766700 0.04463040 0.01037231 0.01711235 +H 9.60039140 8.78423960 7.74727140 -0.05714900 -0.09372718 0.00438307 +H 8.13858880 9.99426820 9.44904300 -0.09061891 -0.20728460 0.03853659 +H 9.42164440 11.18554300 9.76403680 0.15572650 0.02369110 0.13735599 +H 7.82465080 11.72789000 9.24577600 -0.19393624 0.17172179 0.02664746 +H 11.02052620 10.59234220 5.69030920 0.13195151 0.26019117 -0.08274532 +H 9.71735900 9.45491320 5.31164200 -0.01171062 0.00957791 -0.01373713 +H 11.28691400 8.85369420 5.88250020 0.09653571 -0.08178315 -0.01397654 +H 7.19571820 11.18239620 6.96030860 -0.28827142 0.29140508 0.07327556 +O 10.89045940 8.28293440 12.58102800 -0.19784754 -0.10152281 0.09190841 +O 10.62849320 11.05160960 11.98654260 0.04956986 0.01192902 0.03082533 +O 7.88727880 10.52855420 6.80150640 0.38452490 -0.25524748 -0.07165096 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=0.1 energy=-158.66259867 stress="0.00022037875563537873 6.349932877512627e-05 -3.958695263467921e-05 6.349932877512627e-05 0.00030022492136966777 9.950457267339e-06 -3.958695263467921e-05 9.950457267339e-06 0.0004023864046138003" free_energy=-158.66259867 pbc="T T T" +C 11.83610380 10.49802120 12.05977500 0.06086448 0.27138142 0.07153065 +C 11.87271700 9.00961560 11.81105260 0.03752691 -0.22253978 0.00806193 +C 9.57121460 10.34768880 12.66387000 0.21780286 -0.12719011 -0.02268077 +C 9.61192140 8.84762800 12.41959940 0.13061254 0.04086884 0.16746811 +C 8.87151760 10.75012760 7.68767840 -0.21678059 -0.40074900 0.10546813 +C 10.21216080 10.03725760 7.57892420 0.09273607 0.08893995 -0.23469801 +C 8.26709480 10.63535440 9.08645380 0.29247899 -0.03358451 -0.16943033 +C 10.87468700 10.18040940 6.20602900 -0.31692462 0.14528721 0.13245888 +H 12.50341260 11.03878080 11.37472000 0.06769425 -0.00592739 -0.05573162 +H 12.14583200 10.71702660 13.10047180 0.04398930 -0.03142618 0.05098243 +H 9.78685340 10.55639760 13.72646020 0.03323805 0.03167151 0.13068027 +H 8.59028640 10.75799720 12.41547180 -0.22976260 0.11942053 -0.08949078 +H 11.64751080 8.79794420 10.74845440 -0.01510648 -0.00403732 -0.08995920 +H 12.86021060 8.59205860 12.05474260 0.03354379 -0.01039105 -0.00110219 +H 8.94207340 8.31677460 13.10924400 -0.02797846 -0.02838853 0.05985175 +H 9.30317600 8.62872560 11.38684860 -0.07144962 -0.04290630 -0.24795547 +H 9.01802560 11.81176900 7.44141920 0.03080159 0.29809972 -0.08044871 +H 10.87135180 10.43295940 8.36102200 0.10691906 0.10061564 0.15045030 +H 10.05898240 8.97664800 7.80975480 -0.07722449 -0.23578545 0.05289932 +H 8.11873700 9.57926100 9.34538800 -0.02937023 -0.11081026 0.01057286 +H 8.93940880 11.08285040 9.82937480 0.04436851 0.05541233 0.09105294 +H 7.30122380 11.14250820 9.14207820 -0.25812991 0.14598971 0.01769066 +H 11.04125900 11.23923520 5.96331180 0.04189222 0.08262319 -0.02141682 +H 10.23108140 9.76178600 5.42470440 -0.05054836 -0.05265353 -0.08206507 +H 11.83763300 9.67088320 6.16891600 0.26896404 -0.14660336 0.01188542 +H 7.14209340 10.57416440 6.75806220 -0.62419285 0.31197211 0.04582286 +O 10.92993260 8.33242320 12.64813320 -0.05980330 -0.03446574 0.05170102 +O 10.52745460 11.02497300 11.83629580 -0.22002384 0.03513466 -0.04554702 +O 8.00040440 10.14953220 6.69890100 0.69386269 -0.23995834 -0.01805154 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=0.1 energy=-158.85382668 stress="0.00027069339570280664 2.4694905347104666e-05 -3.052370092354802e-05 2.4694905347104666e-05 0.00034718267185939453 6.267355215173541e-06 -3.052370092354802e-05 6.267355215173541e-06 0.00019059248277354467" free_energy=-158.85382668 pbc="T T T" +C 11.81537820 10.60319120 11.83339260 -0.31644280 -0.38179213 -0.54315905 +C 11.83532640 9.07931860 11.85570600 -0.05565474 0.20538258 0.30213263 +C 9.45130780 10.54746260 11.96034240 -0.03251933 0.08256044 0.07379623 +C 9.49436780 9.03305880 11.99771680 -0.02431226 -0.02257676 0.04273503 +C 9.50396080 10.71618500 7.77975820 0.14213919 0.10121305 0.01322364 +C 8.51720440 9.73474460 7.17170920 0.00549660 -0.31686460 -0.10072276 +C 10.31127540 11.45452420 6.72177440 -0.06761248 0.00002731 -0.00318350 +C 7.62069180 9.06263240 8.19938040 -0.20939775 -0.10225832 -0.01690705 +H 12.61984560 10.99655640 11.20681080 0.15316338 0.10906408 -0.11982723 +H 11.90519940 11.00355860 12.84135820 0.03629312 0.19482070 0.51579879 +H 9.45633420 10.96304580 12.98450200 -0.02531592 -0.02130532 0.07351020 +H 8.56136040 10.91138000 11.43301640 -0.12196389 0.00641074 -0.05550927 +H 11.81528420 8.68699920 10.82920560 0.00178267 -0.07271455 -0.24499726 +H 12.73694800 8.71304320 12.36475080 0.04122252 -0.03952965 0.03675009 +H 8.67552220 8.63582960 12.61278020 -0.04662379 -0.02718444 0.02344786 +H 9.40576540 8.63515720 10.97101240 -0.01958381 -0.03713611 -0.07882824 +H 8.94075060 11.45264180 8.37760680 -0.12666881 0.13743788 0.09508580 +H 7.90745640 10.25591820 6.42595020 -0.12610967 0.14913058 -0.16774571 +H 9.09306560 8.96768280 6.62153400 0.00655778 0.04241017 0.01960148 +H 10.90429380 10.74399260 6.14050920 0.12927036 -0.19278874 -0.12925516 +H 9.66223240 12.00263620 6.03188700 -0.15844871 0.11705581 -0.13732745 +H 11.00022600 12.16860280 7.17759640 0.14551049 0.15356268 0.15349061 +H 7.01810320 9.80015400 8.74659500 -0.07721610 0.12097852 0.05679629 +H 8.21646460 8.51650280 8.93475120 0.14681539 -0.11283589 0.13440257 +H 6.92009500 8.34590120 7.74135700 0.05734841 0.05332110 -0.03678318 +H 10.49149100 10.48349060 9.48607480 0.01598926 0.16866018 0.24608667 +O 10.71202720 8.57878140 12.59374580 0.11542862 -0.06630894 0.04340360 +O 10.57831160 11.07278720 11.24444700 0.29861983 0.06146195 -0.07891771 +O 10.38399300 9.99272100 8.64804980 0.11223245 -0.31020231 -0.11709793 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=0.1 energy=-158.61412619 stress="0.00032057817679522594 -9.651807297174612e-06 8.347823720784132e-05 -9.651807297174612e-06 0.0002893904604403026 -8.752343417043576e-07 8.347823720784132e-05 -8.752343417043576e-07 0.00032214252367650085" free_energy=-158.61412619 pbc="T T T" +C 11.76483840 10.51409160 12.29662040 -0.07953457 0.39483924 -0.07820902 +C 11.74984020 9.00989580 12.28643380 0.01289321 -0.32658693 -0.01112915 +C 9.42112780 10.54271580 12.10850560 -0.09119729 -0.07524130 0.07732629 +C 9.40814780 9.02043160 12.10105240 0.14754232 0.14467381 0.19354468 +C 8.76412280 10.13080740 7.62576200 -0.08749547 -0.01452128 -0.15931594 +C 10.15707560 9.71481880 7.17136160 0.10175713 -0.02391236 0.01918030 +C 7.69669000 9.86189560 6.56439420 0.44919927 0.02781755 0.01991872 +C 11.23518760 9.89511880 8.23973900 -0.27168429 -0.04088872 -0.03184072 +H 12.66167620 10.90837200 11.79999680 0.05943182 0.01070989 -0.03980629 +H 11.74589500 10.88333660 13.33792420 -0.00943851 0.03824155 0.13165120 +H 9.27880860 10.90813320 13.14600700 -0.00945458 0.01157161 0.01915852 +H 8.61944020 10.94533400 11.47382480 -0.05230840 0.02537391 -0.03675224 +H 11.87451900 8.63303200 11.25775700 0.05038497 -0.02015567 -0.20830345 +H 12.55417480 8.59480440 12.90511660 0.13001943 -0.00320926 0.08910989 +H 8.50497400 8.62977020 12.58773020 -0.04175699 -0.03800810 0.06121753 +H 9.44115860 8.65590560 11.06396180 0.00399696 -0.10069268 -0.27345755 +H 8.51153220 9.56329020 8.53971880 -0.04125631 -0.10877316 0.17361183 +H 10.11324920 8.66131180 6.85350540 -0.01920122 -0.05575540 -0.01792405 +H 10.41029000 10.30319020 6.27594200 0.00872529 0.05730097 -0.08224202 +H 7.94852020 10.39464440 5.63864140 -0.00131945 0.07066761 -0.09314274 +H 7.63606700 8.79302540 6.33927280 -0.03686887 -0.22113395 -0.03500463 +H 6.71307380 10.19216300 6.89820180 -0.33202005 0.10905068 0.12113506 +H 11.01216020 9.28417620 9.12370440 -0.01045229 -0.06486093 0.07741143 +H 11.28291160 10.93337420 8.57563680 0.01407838 0.18365103 0.05766534 +H 12.21922800 9.60152380 7.86773920 0.21288072 -0.07055143 -0.10884527 +H 7.93913280 11.83830160 8.17219380 -0.03736994 0.00954516 0.01388793 +O 10.53154620 8.50342760 12.82906020 -0.30409118 -0.05178423 0.13515491 +O 10.64288740 11.04715440 11.57753460 0.19026820 0.00178489 -0.04072078 +O 8.83321760 11.52944260 7.94691520 0.04427173 0.13084751 0.02672023 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=0.1 energy=-158.67415259 stress="0.00032726299534828414 5.3217503546784994e-05 2.2568928750155438e-05 5.3217503546784994e-05 0.0004030899912130337 2.348748540670255e-05 2.2568928750155438e-05 2.348748540670255e-05 0.0003089957771027787" free_energy=-158.67415259 pbc="T T T" +C 11.69967540 10.51561880 11.95325360 -0.10911005 -0.02526679 0.01086514 +C 11.71814540 9.01363680 11.74519460 -0.00903594 -0.13411478 -0.06178320 +C 9.35386480 10.45585220 12.10184920 0.13972150 0.17525513 0.02845123 +C 9.38085060 8.95432520 11.90084060 -0.14974714 -0.00091035 0.03200900 +C 8.88321800 10.19244320 8.03959760 0.18457568 0.12995629 -0.11371527 +C 10.27257940 9.75850460 7.57154180 -0.00823509 0.16570461 0.12681734 +C 7.82258560 9.12820740 7.78671500 0.21754736 0.01208683 0.46868719 +C 11.37784680 10.76409780 7.90637400 -0.38887630 0.02746621 -0.00874749 +H 12.50967460 10.99749220 11.39588180 0.12609786 0.08569109 -0.09529142 +H 11.81795840 10.74690900 13.02755240 -0.00214578 0.02584424 0.10803676 +H 9.36137840 10.69633460 13.18072020 0.01001387 -0.01542652 0.11820420 +H 8.46148600 10.90773980 11.65361240 -0.14338655 0.00824211 -0.08050600 +H 11.70055840 8.78412960 10.65973540 -0.00601809 0.01730679 0.00209596 +H 12.61556500 8.55997360 12.18701020 0.06399527 -0.00091517 0.02433705 +H 8.56223780 8.47300260 12.45422720 -0.01841060 -0.04084218 0.04353357 +H 9.25936880 8.72659620 10.82698980 0.01699399 -0.06348340 -0.15261771 +H 8.94645740 10.41829300 9.12211900 -0.03014467 -0.02109292 0.03212814 +H 10.49384700 8.79109560 8.04195320 0.02960612 -0.16092860 0.06185256 +H 10.22940620 9.58154320 6.48768520 -0.01103643 -0.02717277 -0.14262009 +H 7.75445600 8.90297520 6.72648100 -0.02342474 -0.10097001 -0.44165818 +H 8.06268360 8.20193300 8.33350160 0.00338099 -0.00618822 -0.02677887 +H 6.84239000 9.46618880 8.13524720 -0.24269554 0.07604749 0.05045984 +H 11.40491300 10.95618020 8.98601080 0.02609727 0.00965388 0.11869053 +H 11.18465700 11.72327340 7.41142260 0.01349349 0.06142171 -0.05626364 +H 12.35681880 10.40061580 7.58943400 0.23715386 -0.09491206 -0.08134821 +H 7.73363140 11.75579320 7.67489080 -0.19333272 0.08613405 0.06278975 +O 10.59783600 8.39256740 12.38726020 0.08479195 -0.04492801 0.06145765 +O 10.47658500 11.08048320 11.46567540 0.00032255 -0.02639836 -0.02252252 +O 8.57235180 11.41404720 7.33102900 0.18180788 -0.11726030 -0.06656331 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=0.1 energy=-158.68320953 stress="0.000249463557769573 -4.8378424072432955e-05 2.1528650182635346e-05 -4.8378424072432955e-05 0.0004258988123664425 4.792075293275931e-05 2.1528650182635346e-05 4.792075293275931e-05 0.0002904124701106112" free_energy=-158.68320953 pbc="T T T" +C 11.76052940 10.48912900 11.94970420 0.13516370 -0.20918316 -0.05411377 +C 11.77554800 8.98015620 11.72260000 0.17131615 0.19899898 -0.15989240 +C 9.42494320 10.42899740 12.15430740 0.03990996 -0.07860548 -0.30083605 +C 9.44595720 8.93374460 11.92421580 0.04066765 -0.30850981 -0.00360783 +C 9.70651380 10.66433320 7.97831480 -0.12953105 0.03971278 -0.17055786 +C 8.46133300 9.78907860 8.12508080 0.04438293 0.20262493 -0.00200927 +C 9.45848560 12.11269700 8.38856000 0.08570005 -0.23609081 -0.08920575 +C 8.69867340 8.31801000 7.81084700 0.07577401 0.11437596 0.02198139 +H 12.56925360 10.98254900 11.38903820 -0.04771339 0.00729704 -0.03702629 +H 11.90015900 10.69588400 13.02449000 0.00881483 0.05381126 0.17679373 +H 9.45778620 10.64255860 13.22748580 0.00231268 0.08725797 0.42276635 +H 8.52246320 10.87771780 11.72608500 -0.18225611 0.06953615 -0.04529433 +H 11.72930380 8.77389460 10.63229020 -0.01019579 -0.01762374 0.00706549 +H 12.69211260 8.52741080 12.12771620 0.02149937 -0.00107838 0.02647684 +H 8.64412880 8.43187480 12.48233420 -0.05096907 -0.00981529 0.05564951 +H 9.31739340 8.70755860 10.84733240 -0.00128175 0.04319314 -0.01586955 +H 10.50320040 10.24433020 8.61836100 0.11194405 -0.04355056 0.07920368 +H 8.08939340 9.91008660 9.15470940 -0.01547105 -0.01403770 0.06063362 +H 7.68089700 10.20188000 7.46504900 -0.03453147 0.00305682 -0.04448795 +H 8.63589560 12.54634060 7.81154640 -0.14363979 0.06177680 -0.11476936 +H 9.22757680 12.16896800 9.45363700 -0.07792930 0.02716914 0.26363084 +H 10.35587940 12.72147180 8.22781200 0.14270358 0.10108956 -0.05123166 +H 9.47295200 7.89653140 8.46444780 0.09895143 -0.07589296 0.10671165 +H 9.04052720 8.19601720 6.77967700 0.04222948 -0.03079104 -0.17305000 +H 7.78795980 7.72742200 7.94538020 -0.16255312 -0.10310196 0.02401026 +H 10.87280380 11.14572040 6.46228220 0.49151906 0.37139808 -0.06529373 +O 10.67949920 8.35953080 12.38444340 -0.21589475 -0.02984570 0.08315160 +O 10.52946060 11.05532120 11.50056940 0.07801749 0.16629065 -0.13361955 +O 10.11218380 10.57313120 6.59214800 -0.51893981 -0.38946267 0.13279040 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=0.1 energy=-92.87911361 stress="0.00025825433015830464 5.185164913873146e-06 -5.236688571707312e-07 5.185164913873146e-06 0.00034851676322750647 2.81753705639892e-05 -5.236688571707312e-07 2.81753705639892e-05 0.00025876285087282684" free_energy=-92.87911361 pbc="T T T" +C 11.14000400 10.91801740 9.44898200 -0.08073975 0.11818284 -0.05974988 +C 11.17327660 9.40273120 9.38689120 -0.17413958 0.07356000 -0.13661061 +C 8.79736220 10.86754120 9.60961840 0.04824244 -0.18573731 0.06629915 +C 8.81728040 9.34603560 9.54837200 0.27653705 0.19122731 -0.19455987 +H 11.95236180 11.35426500 8.84887480 -0.01547871 -0.01232253 -0.02957913 +H 11.24894760 11.25459780 10.49464800 0.01620732 0.01445485 0.11041729 +H 8.81497720 11.19540240 10.66390640 -0.00881554 0.03232439 0.10352535 +H 7.89842480 11.25674420 9.12608500 -0.21753810 0.10279706 -0.10000956 +H 11.13866160 9.06706460 8.33399220 0.00363598 -0.03121058 -0.04166994 +H 12.07288480 9.00537560 9.86113660 0.20097071 -0.10046150 0.13013128 +H 8.00972560 8.91172360 10.14017520 -0.17505537 -0.11460335 0.15844424 +H 8.73098720 9.00658300 8.49853060 -0.04308441 -0.00592445 -0.00636592 +H 10.16492180 9.41203700 11.88774240 -0.01201420 -0.15281843 -0.25165085 +H 10.26303340 9.34926280 13.43542440 0.00285756 -0.00536057 0.02805021 +O 10.05215860 8.83990700 10.09448400 -0.02429304 -0.07368089 0.08195563 +O 9.90891020 11.41983820 8.90455340 0.19799253 0.00835758 -0.07704490 +O 10.21759560 9.97101960 12.69066280 0.00471512 0.14121558 0.21841751 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=0.1 energy=-92.82497267 stress="0.00026264375259070065 -2.7794963065784864e-05 4.8921472815439546e-05 -2.7794963065784864e-05 0.00036265171545811145 4.791194616338269e-06 4.8921472815439546e-05 4.791194616338269e-06 0.00017759385345288896" free_energy=-92.82497267 pbc="T T T" +C 11.12489260 10.88928360 9.53202340 -0.14377229 -0.09001038 -0.57295887 +C 11.12179640 9.37597880 9.40428980 0.11415323 0.02719881 0.06419187 +C 8.77572980 10.90086220 9.51621640 -0.21405338 -0.31559292 0.05885064 +C 8.75754220 9.37896060 9.40000300 0.13673130 0.21755622 0.54379376 +H 11.98031100 11.31928860 8.99164500 -0.00240900 0.04308832 0.01096793 +H 11.17746820 11.17281160 10.58726120 0.00318545 0.11781805 0.37850864 +H 8.71398900 11.19837620 10.57946380 -0.01171260 0.00057580 0.14767200 +H 7.91951900 11.33294680 8.98750040 -0.15048451 0.08335785 -0.09185793 +H 11.15834340 9.07036840 8.34547000 0.03531199 0.02669475 -0.14081599 +H 11.97413200 8.93179260 9.93666160 0.04766804 -0.00021813 0.01438051 +H 7.89999160 8.94933580 9.94078940 0.03833173 -0.01178204 -0.02908010 +H 8.71437700 9.08190320 8.34873520 -0.00919083 -0.12199412 -0.38242900 +H 9.75118040 10.18548500 12.94611600 -0.09125299 0.08270323 0.05310606 +H 10.13788420 9.16510600 11.85286860 -0.07154915 -0.05562872 -0.20982936 +O 9.94481900 8.82088140 10.00563200 -0.33427158 -0.10157712 0.06202941 +O 9.93987280 11.44388680 8.92429600 0.49308515 0.12901836 -0.08845062 +O 10.38988800 9.48524540 12.74444360 0.16022946 -0.03120796 0.18192105 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=0.1 energy=-92.84390834 stress="0.00020951102746237253 -1.2315234003444524e-05 5.3258204427794887e-05 -1.2315234003444524e-05 0.00029317750234394134 -8.025301226515064e-06 5.3258204427794887e-05 -8.025301226515064e-06 0.00021448743262051227" free_energy=-92.84390834 pbc="T T T" +C 11.14950880 10.84112700 9.56611380 -0.05467797 0.16738031 -0.14562630 +C 11.15317280 9.33405400 9.43659880 -0.11766538 -0.01356125 -0.01468328 +C 8.80019220 10.84605300 9.53080040 -0.05250642 0.40270057 0.08729775 +C 8.79011660 9.34476400 9.40347000 0.10509471 -0.29608693 0.13128524 +H 12.01604440 11.28049360 9.05258620 0.02140024 0.01473827 -0.03104088 +H 11.18041520 11.12588380 10.62969180 0.00106309 0.03543984 0.17582384 +H 8.74201600 11.13986460 10.59971880 -0.00576120 -0.03662266 -0.01219166 +H 7.94718100 11.29577200 8.99863700 0.00360888 -0.03779641 -0.00149070 +H 11.20575500 9.03752440 8.37865180 0.02102768 -0.03088122 -0.22260809 +H 11.99343080 8.88925640 9.97258920 0.21664484 -0.08951452 0.14717108 +H 7.92428300 8.90058740 9.91228480 -0.04593231 -0.01953201 0.06818577 +H 8.76244920 9.04911120 8.34476380 0.00729937 -0.03816842 -0.23068358 +H 9.43188140 9.51683580 13.21889320 -0.66346613 0.05202795 0.39489560 +H 10.05404160 9.10279020 11.87105000 -0.01331767 -0.06298356 -0.18786186 +O 9.96436740 8.77009860 10.01629300 -0.21430090 -0.01310991 0.07847985 +O 9.97991860 11.40246960 8.94589400 0.11655714 -0.02513942 -0.02975057 +O 10.27199640 9.43188800 12.76933140 0.67493204 -0.00889064 -0.20720221 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=0.1 energy=-92.86339682 stress="0.000286513748884183 1.591608544834909e-05 1.2060505532998975e-05 1.591608544834909e-05 0.0002993425717075599 -2.3428272209625293e-05 1.2060505532998975e-05 -2.3428272209625293e-05 0.00023737437250214056" free_energy=-92.86339682 pbc="T T T" +C 11.15353160 10.93084200 9.43185660 0.02717876 0.39742606 -0.00383304 +C 11.20227920 9.42555200 9.37570600 0.01065139 -0.25975668 0.10785794 +C 8.81100380 10.86027060 9.59202740 -0.00296131 0.07840566 -0.11549420 +C 8.85070040 9.34389680 9.54612800 0.08138895 0.01940641 -0.06761573 +H 11.95994780 11.37781720 8.83078580 0.01896837 -0.03428378 -0.01141859 +H 11.25942460 11.27817040 10.47776000 0.00660598 -0.02090114 0.05358527 +H 8.82201880 11.20215720 10.63988620 0.00525944 0.04106291 0.14458406 +H 7.90385200 11.24339340 9.10170360 -0.00263617 -0.01120507 -0.01764626 +H 11.16607600 9.08205520 8.32924660 0.00943011 -0.04918699 -0.15494428 +H 12.11193120 9.02995720 9.85007600 0.03079860 0.01268575 0.01680352 +H 8.05041820 8.91029300 10.15493960 -0.09565114 -0.06851943 0.09106959 +H 8.75140820 8.98745320 8.50435200 -0.00303508 -0.01335055 -0.04266422 +H 10.41165540 9.49921840 13.42517820 0.05061044 -0.06872758 0.05860733 +H 10.03576740 9.37541440 11.92627240 0.16706535 -0.36709918 -0.59434187 +O 10.09166940 8.85251680 10.09211000 -0.02135476 -0.01712722 0.02880419 +O 9.92573820 11.42269480 8.88367260 -0.06457237 -0.04566748 -0.02325809 +O 9.82192540 9.85312920 12.74248360 -0.21774655 0.40683832 0.52990438 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=0.1 energy=-92.87833368 stress="0.0002923646581274593 -2.1812682538426918e-05 1.3610553116866453e-05 -2.1812682538426918e-05 0.00031931266712938926 -8.87285447524613e-06 1.3610553116866453e-05 -8.87285447524613e-06 0.00021061641745309383" free_energy=-92.87833368 pbc="T T T" +C 11.15426080 10.89750340 9.48875160 -0.07852610 0.28058858 -0.14832753 +C 11.15464480 9.38818100 9.38157680 0.08031762 -0.00527138 -0.14021663 +C 8.81305440 10.90539220 9.66239840 -0.04238379 -0.07506577 -0.36672526 +C 8.79748460 9.39158520 9.54687820 0.04965910 -0.10106400 0.11859079 +H 11.97384320 11.34088740 8.90304580 -0.00103151 -0.05416179 -0.01918924 +H 11.26703280 11.20320360 10.54070060 0.02632834 0.02423103 0.19342968 +H 8.84836960 11.20136500 10.71902320 0.00748293 0.07872285 0.26907429 +H 7.91591800 11.33374620 9.19121260 -0.02326632 0.01578638 0.02366105 +H 11.12506320 9.08568920 8.31897720 -0.01038490 -0.03858279 -0.05857576 +H 12.04791660 8.95935200 9.85102600 0.08450477 -0.05821704 0.06144427 +H 7.98661820 8.95300680 10.14426000 -0.04117953 -0.01173175 0.03071854 +H 8.67924740 9.07967540 8.49445880 -0.00520231 0.02185072 -0.08188948 +H 10.12904160 9.32508540 11.85513760 -0.01985257 -0.24858978 -0.40640776 +H 10.09957160 9.20423480 13.39977660 0.00459462 -0.03060587 0.06010134 +O 10.02369200 8.82698500 10.06382720 -0.17812954 -0.04041830 0.06506896 +O 9.93612680 11.44534160 8.95656780 0.11403987 -0.01537604 0.01538582 +O 10.18243480 9.84726300 12.67790380 0.03302933 0.25790495 0.38385694 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=0.1 energy=-92.87258973 stress="0.00023168803937149548 -2.4925304414977522e-05 3.683838550242313e-05 -2.4925304414977522e-05 0.00032698658387513534 7.233665033891874e-05 3.683838550242313e-05 7.233665033891874e-05 0.00023636803526124703" free_energy=-92.87258973 pbc="T T T" +C 11.14599440 10.86072560 9.51996980 -0.11699738 0.02435312 -0.04803160 +C 11.15338020 9.35048200 9.35196700 -0.02874149 0.13710008 -0.22197502 +C 8.80063740 10.85408160 9.55168120 -0.17921894 -0.13254722 -0.00883982 +C 8.79086280 9.34031360 9.38081180 0.33601826 0.32704242 -0.32627355 +H 11.99416640 11.32041600 8.99693800 0.06297454 0.00614722 -0.06395474 +H 11.20669200 11.11808100 10.59148920 -0.01075758 0.02426856 0.11787374 +H 8.76967020 11.10208520 10.62693020 0.00380594 0.03463925 0.12467997 +H 7.92772400 11.30226660 9.05700740 -0.03535103 0.03219355 -0.03581405 +H 11.18463180 9.08932280 8.27592660 -0.02656515 -0.00876929 0.01182052 +H 12.01983260 8.90438020 9.84997460 0.09124115 -0.10233490 0.12231379 +H 7.95248860 8.88395840 9.89841160 -0.35500199 -0.17727450 0.21670825 +H 8.74595540 9.08123140 8.30552880 -0.03794425 -0.00595823 -0.01210276 +H 10.04466920 9.15673880 11.76957520 -0.01392461 -0.06500480 -0.13524160 +H 9.77594600 8.98711440 13.28483800 -0.17626474 -0.34944776 0.37731921 +O 9.98028160 8.76690680 9.94484200 0.11344042 -0.16315324 0.17981472 +O 9.95740000 11.42758760 8.94693920 0.17519397 0.01999049 -0.06428578 +O 10.12928060 9.60569260 12.63984040 0.19809288 0.39875525 -0.23401128 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=0.1 energy=-92.8582384 stress="0.000252902348430024 -3.33824681409307e-05 4.301329148442409e-05 -3.33824681409307e-05 0.0003696328995889939 2.7270695023738047e-05 4.301329148442409e-05 2.7270695023738047e-05 0.0002089564194444648" free_energy=-92.8582384 pbc="T T T" +C 11.14998960 10.88092600 9.51972320 0.02175088 -0.16565831 -0.36357396 +C 11.16806940 9.36644640 9.35593060 -0.15875239 0.25455076 -0.06565264 +C 8.80119120 10.86764080 9.50459820 0.06344163 -0.03287592 -0.15760314 +C 8.79812060 9.35459120 9.35467680 0.37516082 0.13355160 -0.13567164 +H 12.00592640 11.33314860 9.00311140 0.08575083 0.04966485 -0.02359010 +H 11.18829040 11.14054680 10.58383440 0.00579990 0.08493326 0.33338419 +H 8.75178400 11.13494680 10.57035360 -0.00536348 0.05982191 0.24781602 +H 7.94246260 11.31120420 8.98538200 -0.07637455 0.04240922 -0.06126169 +H 11.19840840 9.09909620 8.28545320 0.04934970 -0.00890508 -0.10080188 +H 12.02321720 8.91815780 9.86948040 0.14427286 -0.07844011 0.09798884 +H 7.94545620 8.90169840 9.86828260 -0.12557603 -0.09827156 0.11665392 +H 8.76741000 9.08119400 8.28366260 -0.02619885 -0.02128970 -0.03172887 +H 9.50034560 9.16991240 13.23362040 -0.36558234 -0.18156178 0.32534800 +H 10.06415840 9.11126220 11.79662240 -0.00027813 -0.05036035 -0.17300317 +O 9.99103960 8.78947940 9.94253060 -0.27050797 -0.14732495 0.13794447 +O 9.97645180 11.43880640 8.91487960 -0.08586246 -0.05152916 0.02381305 +O 10.22944980 9.48264120 12.69059380 0.36896959 0.21128532 -0.17006140 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=0.1 energy=-92.81787016 stress="0.00024002154007713754 3.4162531951483584e-05 1.1818547190224985e-06 3.4162531951483584e-05 0.0002709827021338096 2.7401073907868626e-05 1.1818547190224985e-06 2.7401073907868626e-05 0.00026285228141059643" free_energy=-92.81787016 pbc="T T T" +C 11.13600020 10.85506640 9.52214660 -0.21647365 0.20539203 0.10047343 +C 11.14061000 9.35534600 9.35071720 -0.15359498 -0.27669926 -0.05641992 +C 8.78143340 10.85764840 9.53811040 -0.06560852 -0.30316824 -0.57510794 +C 8.78500020 9.34274080 9.36366360 -0.22464453 0.21613863 -0.06143293 +H 11.98402260 11.31489780 9.00435200 0.10626757 0.07069582 -0.09767616 +H 11.19750180 11.10660220 10.59955660 0.00666203 0.00335768 0.00714516 +H 8.72568240 11.10842980 10.59881240 -0.03615120 0.13421075 0.55055479 +H 7.92437140 11.30671400 9.01917980 -0.08986860 0.02864914 -0.00629478 +H 11.16109580 9.08730140 8.27673200 0.00766767 0.01455479 0.00536931 +H 12.00023260 8.89142480 9.85240280 0.01557009 -0.00362275 0.05219694 +H 7.92660760 8.88420660 9.87084060 -0.07576396 -0.04728833 0.04936099 +H 8.74838840 9.08244680 8.28952580 -0.01763143 0.02303278 -0.05446290 +H 10.05296420 9.14886120 11.83075520 0.00898937 -0.03348389 -0.00912869 +H 9.73582780 10.26166060 12.84729840 -0.28778313 0.50469804 0.09022027 +O 9.95564240 8.77661560 9.94791020 0.41616537 -0.09670339 0.15224108 +O 9.94573740 11.43197680 8.95547380 0.32101918 0.08262432 -0.06392934 +O 10.20443880 9.42762860 12.76266340 0.28517874 -0.52238813 -0.08310931 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=0.1 energy=-92.83337409 stress="0.00017970651691087268 2.3955991806218727e-05 3.1912130870109876e-05 2.3955991806218727e-05 0.00037303743684736216 1.74193591628272e-05 3.1912130870109876e-05 1.74193591628272e-05 0.00022906676781786183" free_energy=-92.83337409 pbc="T T T" +C 11.13647420 10.88959540 9.50500780 0.24341863 -0.24744019 0.10991210 +C 11.18003020 9.37236180 9.35916680 -0.31739493 0.33573931 -0.12566198 +C 8.79860980 10.85214020 9.50110800 -0.15750209 -0.15711192 0.11337125 +C 8.80468380 9.33274080 9.35966920 0.51002794 0.34160029 -0.16267931 +H 11.99014100 11.34928140 8.99389540 0.09672075 0.06924607 -0.07043118 +H 11.17753480 11.15167220 10.57733520 -0.00506316 0.04249824 0.11445822 +H 8.74724040 11.12001720 10.57668860 0.01741146 0.02652041 0.00252548 +H 7.92542820 11.28367980 8.99034640 0.01405908 0.03447863 -0.03739557 +H 11.22513400 9.09878380 8.29318280 0.04872497 -0.05413722 -0.16945616 +H 12.03375700 8.94368460 9.88510440 0.21541418 -0.10222101 0.14049452 +H 7.96303360 8.87617980 9.87893960 -0.22986079 -0.14612383 0.18801068 +H 8.76655600 9.05992020 8.29164580 -0.02520878 -0.05182744 -0.11911889 +H 9.51185480 9.57497500 13.09960740 -0.64953792 0.27619797 0.29602361 +H 10.12081280 8.99091940 11.80889160 -0.04773505 -0.04232966 -0.19884451 +O 10.00515880 8.78261680 9.93920700 -0.20698231 -0.15790044 0.17489535 +O 9.96165880 11.42893100 8.91062980 -0.20794628 0.08175125 -0.15205810 +O 10.32131780 9.21024860 12.74345440 0.70145430 -0.24894048 -0.10404553 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=0.1 energy=-92.86737496 stress="0.00021623407525882683 -1.8662274565628217e-05 1.2262593115476823e-05 -1.8662274565628217e-05 0.0003367868829159238 6.344680647583196e-05 1.2262593115476823e-05 6.344680647583196e-05 0.00020781844253459726" free_energy=-92.86737496 pbc="T T T" +C 11.13267360 10.87499300 9.51582980 0.05112782 -0.19181949 -0.11990779 +C 11.13874260 9.35865900 9.35409160 0.22325280 0.15719066 -0.20590714 +C 8.78235680 10.87150780 9.53674160 0.60468041 -0.36703955 0.20015122 +C 8.78368720 9.35913560 9.36928780 0.09168312 0.10595850 -0.08675609 +H 11.99116820 11.32455280 8.99430040 -0.02422456 -0.00869519 -0.01979088 +H 11.19210900 11.12812160 10.58472120 -0.00531718 0.08184786 0.22900296 +H 8.75978160 11.11879700 10.61086500 -0.04879028 0.05850426 0.15803372 +H 7.92826040 11.31400460 9.04213280 -0.45942291 0.25412515 -0.28047891 +H 11.17609580 9.09596880 8.27726420 -0.02989457 -0.00901272 0.04496088 +H 12.00594880 8.91036460 9.85885840 0.00145643 -0.01862188 0.04482654 +H 7.93807980 8.90333960 9.88668900 -0.23048663 -0.11830186 0.13940142 +H 8.73674260 9.09344300 8.29868440 0.00544422 -0.01474612 -0.08951112 +H 9.74058760 9.00975280 13.28275840 -0.20940526 -0.37810389 0.41796258 +H 10.02483980 9.16506140 11.76982240 -0.00826256 -0.06391247 -0.14374451 +O 9.96901180 8.77617980 9.94399420 -0.11139537 -0.02421344 0.09469631 +O 9.95391720 11.43885220 8.93713020 -0.06694427 0.11010826 -0.11465990 +O 10.11394420 9.61559160 12.63854400 0.21649879 0.42673190 -0.26827928 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=0.1 energy=-134.58392139 stress="0.0003117608030945998 -9.662186302700045e-05 -8.390030053795179e-06 -9.662186302700045e-05 0.0004034433480106865 1.0440365801647828e-05 -8.390030053795179e-06 1.0440365801647828e-05 0.0004628840917861433" free_energy=-134.58392139 pbc="T T T" +C 11.24451980 10.14993460 11.59052680 0.06272820 -0.04257653 -0.04041658 +C 11.29391860 8.69427380 11.14803880 0.06779306 0.16553141 0.10254023 +C 8.93563740 9.93322340 12.02849400 0.19325287 -0.04983831 -0.01535605 +C 8.99600620 8.48907180 11.57660380 0.20631965 -0.12490599 -0.07543720 +C 9.54741640 11.71730540 8.28278540 0.00329250 0.25752496 0.10679124 +C 8.15059560 11.65884880 7.72293880 -0.19195942 -0.13161372 0.02651623 +H 11.95249280 10.75760620 11.00831700 -0.01697632 0.02326855 -0.00383413 +H 11.49605880 10.22716040 12.66637340 -0.00905138 -0.00494308 0.01622895 +H 9.09105120 9.98820680 13.11947400 0.00142686 0.02319182 0.15604951 +H 7.97165740 10.38811540 11.78042560 -0.17490580 0.08532719 -0.04848616 +H 11.15104340 8.62230820 10.05771820 -0.00591270 0.00227487 -0.17685531 +H 12.25938860 8.24258900 11.41038940 0.08970151 -0.01266999 -0.00339581 +H 8.27902680 7.87137060 12.12649860 -0.10052404 -0.10195161 0.13144965 +H 8.76413940 8.42022060 10.49867000 -0.01628429 0.02078061 -0.14090098 +H 9.55247240 11.76618760 9.38449180 0.02610368 -0.00599362 0.00297373 +H 10.13957480 12.55704820 7.89713800 0.01741467 -0.02095778 0.00511913 +H 8.14611480 11.59710440 6.63214960 0.04292373 -0.01838610 -0.20846322 +H 7.59688540 10.79516020 8.10950760 0.01008567 -0.03918416 0.04075475 +H 7.60699800 12.56559200 8.00947100 -0.02509448 0.13873436 0.06200063 +N 10.36513160 10.48890160 7.99747260 0.00262986 0.22765790 0.05188377 +O 10.29650180 7.93116180 11.82331800 -0.31899052 -0.08141820 0.13578876 +O 9.94029020 10.71099640 11.36434440 0.02856930 0.09460312 -0.06645359 +O 11.59080620 10.60569000 8.09011100 0.47941734 0.11301735 0.06323873 +O 9.78042200 9.43596980 7.74612540 -0.37195998 -0.51747306 -0.12173628 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=0.1 energy=-134.43663626 stress="0.0003678721261740184 -4.491691431876373e-05 5.533896753263622e-06 -4.491691431876373e-05 0.000499716753824698 5.8195200697313783e-05 5.533896753263622e-06 5.8195200697313783e-05 0.000314917284055778" free_energy=-134.43663626 pbc="T T T" +C 11.56389540 9.75233920 11.96032780 -0.13847861 -0.06841236 -0.02018261 +C 11.45949860 8.32185780 11.44788440 0.19504348 0.21085980 0.08750831 +C 9.22413920 9.82138000 12.19721400 -0.16168273 -0.35869481 0.10599411 +C 9.13142800 8.39087300 11.67937460 0.36840741 0.22172690 -0.04057853 +C 9.35977160 12.14853700 7.79665040 -0.04712229 -0.00677564 -0.08866485 +C 10.20965000 12.59685940 8.96192860 0.04942143 -0.51074415 -0.09130534 +H 12.38511060 10.28814920 11.46646380 0.03170617 0.06203283 -0.04116739 +H 11.74282200 9.74365080 13.05214640 0.01064956 0.00730700 0.07880429 +H 9.26159680 9.80957640 13.30243900 0.01448692 -0.00064647 0.12761232 +H 8.35020400 10.39946920 11.88276720 -0.18393332 0.14334310 -0.06328264 +H 11.38705900 8.32410980 10.35058080 -0.00717793 0.01999755 -0.26630874 +H 12.34165720 7.73958640 11.74716860 0.06531189 -0.03450639 0.01936808 +H 8.29960860 7.85925740 12.14237860 -0.20457185 -0.16803733 0.15748440 +H 8.99350560 8.40071260 10.58453360 -0.01730006 -0.00041391 -0.13230088 +H 9.62613500 12.62008340 6.84312040 0.01964856 0.02355790 -0.03769870 +H 8.28882480 12.32898000 7.96102720 -0.07981944 0.01321174 0.01873380 +H 9.95000300 12.06267960 9.88234900 -0.01793126 -0.01838833 0.07336714 +H 11.27093100 12.40781840 8.76446300 0.10604830 0.02389981 -0.01945463 +H 10.06974760 13.66418100 9.10983460 -0.05528918 0.41172455 0.05931257 +N 9.42802080 10.65284300 7.50847400 0.27102406 0.31643396 0.63033479 +O 10.32874300 7.66767920 12.00735460 -0.35194678 -0.17622954 0.15727601 +O 10.36291900 10.48778780 11.67791200 0.37358781 0.18297205 -0.14245810 +O 8.99355660 10.28282400 6.42193520 -0.27796765 -0.21013007 -0.62164821 +O 9.89119820 9.91453500 8.38762900 0.03788551 -0.08408818 0.04925480 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=0.1 energy=-134.48211625 stress="0.00039286476398944596 4.102327368076398e-05 3.409968619609507e-05 4.102327368076398e-05 0.00036234401529971447 3.155575318204019e-05 3.409968619609507e-05 3.155575318204019e-05 0.000394562248501885" free_energy=-134.48211625 pbc="T T T" +C 11.55807020 9.61942480 11.94988460 -0.00509050 -0.14758015 -0.24785871 +C 11.44518440 8.16894600 11.49746480 0.25903803 0.19075660 0.10856508 +C 9.21477540 9.75229500 12.07275520 -0.13562509 -0.17651217 0.13902168 +C 9.10639820 8.30069920 11.62243400 0.09294974 0.12661010 0.10639816 +C 10.54198140 11.07069160 8.39576060 -0.13450852 0.23936188 -0.22223236 +C 10.48575020 12.41861020 9.06615360 0.03071573 0.08770304 0.04837280 +H 12.41620340 10.11781280 11.47997100 0.09723826 0.01617003 -0.03410313 +H 11.67447220 9.66144380 13.03987700 0.03796442 0.00904722 0.34611165 +H 9.21966420 9.79603360 13.18089160 0.02781313 0.01002790 -0.00920874 +H 8.36521420 10.34341940 11.70341140 -0.01624579 0.04297578 -0.04973749 +H 11.44017620 8.12003720 10.39630780 -0.01147571 -0.00098749 -0.25073129 +H 12.29606300 7.58072820 11.86856500 0.04524794 -0.03945297 0.01814628 +H 8.24429700 7.80606840 12.09037740 -0.01041774 -0.02540618 0.03440855 +H 8.98673520 8.25720680 10.52590620 0.01329843 -0.02249324 -0.17054307 +H 10.66424300 10.26128080 9.11021340 0.03438329 -0.26975723 0.25210860 +H 11.33454980 10.99133360 7.64480440 0.11970146 -0.02597892 -0.10937973 +H 10.41442660 13.24048000 8.34468500 -0.00841967 0.01447718 -0.05892430 +H 9.63351060 12.48086000 9.75054180 -0.04889800 -0.00276134 0.04367678 +H 11.39732920 12.55243240 9.66561520 0.03302717 -0.00534364 -0.01293236 +N 9.27336120 10.71416100 7.63660100 0.19811835 0.50951858 0.35152194 +O 10.27188100 7.56504740 12.01776540 -0.31453041 -0.17501064 0.14555636 +O 10.40117560 10.36110620 11.55849600 -0.06290971 0.14746964 -0.08960897 +O 9.22483720 9.58302940 7.15976400 -0.02853303 -0.69301009 -0.29585539 +O 8.38133300 11.56430360 7.55495000 -0.21284178 0.19017611 -0.04277233 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=0.1 energy=-134.55184141 stress="0.0002703259518190568 -4.9333144032855436e-05 -3.5007919396547974e-05 -4.9333144032855436e-05 0.0004844771605844668 5.253429547484757e-05 -3.5007919396547974e-05 5.253429547484757e-05 0.0004606241349542978" free_energy=-134.55184141 pbc="T T T" +C 11.38817620 10.12459060 11.43809780 0.29636139 -0.17180956 0.01974029 +C 11.38732000 8.62676120 11.15353000 -0.33760801 0.28056455 -0.10042335 +C 9.09428840 10.03905760 11.96265120 0.57716704 -0.40882776 0.08465772 +C 9.10463620 8.53810380 11.67773060 -0.24236806 0.21709047 0.05337195 +C 9.30600400 11.60820540 7.61893220 -0.03786407 0.19247717 0.04533779 +C 8.31005380 11.99355660 8.69837580 0.10604455 0.01015685 0.01905066 +H 12.10458780 10.64059360 10.78057040 -0.06005944 0.01658469 -0.01463265 +H 11.67974380 10.29779600 12.49171980 -0.00450799 0.03745489 0.08404320 +H 9.28713120 10.20923640 13.03760120 -0.01520329 0.04164286 0.12015785 +H 8.14423760 10.49137920 11.69175420 -0.38950714 0.16251089 -0.13221821 +H 11.18812000 8.45989200 10.08037160 0.00805829 -0.03099417 -0.09032896 +H 12.34149140 8.16989520 11.41927800 0.26201830 -0.08612621 0.08565098 +H 8.38203280 8.02171800 12.32791100 0.03205383 -0.03939510 0.02152197 +H 8.81914920 8.37049040 10.62466420 0.00493465 -0.05169463 -0.15049770 +H 10.09319440 12.35463280 7.47891720 0.04091414 0.04140741 0.00414541 +H 8.80976260 11.41018320 6.66329480 -0.07177185 -0.02871098 -0.14372194 +H 7.54103720 11.22588800 8.80822140 -0.12241248 -0.13875157 0.01026403 +H 8.81965520 12.12639100 9.65952220 0.03600626 0.01188839 0.05834339 +H 7.82507880 12.93502280 8.41970120 -0.04938641 0.10625965 -0.05260094 +N 10.01437320 10.32889140 7.95991940 0.07307934 0.00942476 0.02484032 +O 10.38575960 7.97180940 11.94048000 0.01581993 -0.10490925 0.12692700 +O 10.10572040 10.70064920 11.19062000 -0.15310866 0.11839668 -0.11661869 +O 11.24657400 10.35173860 8.04339820 0.36772037 0.12356005 -0.00139289 +O 9.31954900 9.32439020 8.13383780 -0.33638070 -0.30820008 0.04438277 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=0.1 energy=-134.54360207 stress="0.00024098140928258892 -6.440109577212476e-05 6.7871668197044765e-06 -6.440109577212476e-05 0.00048616686193502596 4.9630052621973704e-05 6.7871668197044765e-06 4.9630052621973704e-05 0.0004327315546857841" free_energy=-134.54360207 pbc="T T T" +C 11.55672580 9.99978560 11.55115400 0.04970403 -0.20344257 0.05228630 +C 11.45818560 8.54023900 11.11693920 -0.02855863 0.36444440 -0.08505410 +C 9.28335120 9.97270800 12.12703660 0.00002554 -0.22582248 0.17206431 +C 9.18829100 8.52295160 11.68601140 0.10110933 -0.00725446 0.00481158 +C 9.05846920 11.67980800 7.78992480 0.33070890 0.14363200 0.35765641 +C 8.33508320 12.07634500 9.06655460 -0.08724374 0.10573251 -0.16868749 +H 12.28041480 10.54545760 10.93050840 -0.01596340 0.03809338 -0.05387280 +H 11.87853080 10.04960120 12.61049140 -0.00715302 0.03103890 0.03718285 +H 9.50051560 10.02048500 13.21128820 0.02053558 -0.00109315 0.08917590 +H 8.34570480 10.49909540 11.93490940 -0.25186278 0.14009687 -0.04551536 +H 11.23995040 8.49888060 10.03665020 -0.05593507 -0.02552046 -0.14315648 +H 12.39835340 8.01736540 11.30633940 0.21002263 -0.13277941 0.07938791 +H 8.46384100 7.97186880 12.29363520 -0.13822847 -0.07488195 0.12409520 +H 8.88150880 8.47373540 10.62814700 -0.04952175 0.01430283 -0.17709869 +H 9.79145680 12.43029820 7.47332420 0.00003916 0.00173653 -0.01238779 +H 8.36885960 11.45384180 6.98458280 -0.29773487 -0.09181550 -0.34610252 +H 7.63296780 11.29562580 9.36814720 -0.12474350 -0.13662875 0.03591306 +H 9.04274560 12.24456820 9.87939880 0.16851159 0.03542959 0.17084500 +H 7.76888960 13.00066080 8.88725160 0.00047319 0.01719964 -0.01496200 +N 9.84201920 10.40943980 8.01611820 -0.16131907 -0.02378350 -0.02771780 +O 10.44425480 7.85903140 11.85386220 -0.04502665 -0.11729301 0.12717085 +O 10.29406040 10.66111240 11.40158740 0.20162998 0.21505882 -0.20931882 +O 11.07362080 10.47915480 8.04126520 0.34226574 0.06359876 0.00197865 +O 9.18833740 9.37037820 8.17967160 -0.16173473 -0.13004899 0.03130586 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=0.1 energy=-134.55809827 stress="0.0004084421726696064 -7.735748255901651e-05 4.702390424495203e-06 -7.735748255901651e-05 0.00040308286965112105 7.061707088417402e-05 4.702390424495203e-06 7.061707088417402e-05 0.00039737718160067664" free_energy=-134.55809827 pbc="T T T" +C 11.42249120 9.87749400 11.40541840 -0.09303503 -0.09174092 -0.07596025 +C 11.43205440 8.38598880 11.09521180 -0.41195111 0.32367975 -0.08494175 +C 9.19264740 9.70767080 12.15530100 -0.15889197 -0.19348458 -0.06178756 +C 9.20030680 8.21699280 11.83883440 0.34841664 0.25068111 -0.08658431 +C 8.70328040 11.03246040 8.52176080 0.22141210 0.10565050 0.11508496 +C 8.63905000 12.41233800 9.12928680 0.01957151 -0.17655376 -0.04896878 +H 12.03792760 10.43216760 10.68468800 0.00594668 0.05682865 -0.03735545 +H 11.80538800 10.05298940 12.42629940 0.03675685 0.02084652 0.09909813 +H 9.47502620 9.86866420 13.20883520 0.04069134 0.01361283 0.18167301 +H 8.19633080 10.14178320 11.98345660 -0.05804823 0.01270987 0.02502421 +H 11.13487740 8.22461540 10.04190720 0.03225954 0.00209537 -0.07424194 +H 12.42041140 7.95817400 11.26078500 0.28752868 -0.13827066 0.05853341 +H 8.56549120 7.66316140 12.53535660 -0.07027795 -0.14585326 0.16138419 +H 8.83383960 8.05349580 10.80973960 -0.07487098 -0.01937088 -0.14553906 +H 8.12783920 10.93164920 7.59931220 -0.12096985 -0.00138642 -0.23831928 +H 8.37675840 10.24623760 9.20680000 -0.02925313 -0.08823609 0.10332226 +H 9.29226780 12.47420000 10.00187520 0.09596100 0.00578485 0.13836189 +H 8.92366300 13.18407820 8.41449840 0.08883869 0.17155715 -0.16292140 +H 7.61219240 12.60199260 9.44978300 -0.24670180 0.06175737 0.07033923 +N 10.11232300 10.61139020 8.13489980 -0.62203117 -0.29303491 0.05500480 +O 10.52841200 7.69215660 11.96006760 -0.13913613 -0.18296268 0.21424718 +O 10.08794080 10.41041320 11.29945720 0.28086611 0.08611459 -0.15652864 +O 10.24160220 9.42443660 7.80532200 0.07844158 -0.21379358 -0.06602907 +O 11.01271800 11.44341600 8.16819260 0.48847663 0.43336919 0.01710420 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=0.1 energy=-134.551127 stress="0.0004262448291493632 -3.8565074036062235e-05 4.993282198816117e-06 -3.8565074036062235e-05 0.00043649467912645256 1.0494698138588643e-05 4.993282198816117e-06 1.0494698138588643e-05 0.0003535968211276997" free_energy=-134.551127 pbc="T T T" +C 11.06767800 10.23890140 11.23433560 -0.46460257 -0.40305347 0.22533003 +C 11.31803760 8.73662260 11.17837380 -0.01401120 0.22014164 0.41179893 +C 8.81302860 9.83445160 11.80308340 0.57800147 -0.25900859 0.15168599 +C 9.07397300 8.33145940 11.75607840 0.13957041 0.33600974 -0.22779738 +C 9.19947960 10.84847620 7.62076740 0.24824087 0.08703428 -0.24452877 +C 9.08016940 12.34827840 7.52407760 -0.11423118 0.03836051 -0.06835750 +H 11.67785400 10.76931660 10.51074260 0.24271431 0.22329386 -0.32305742 +H 11.28250000 10.61648340 12.24769060 0.05344712 0.06198372 0.14565812 +H 8.97304160 10.20257560 12.83369320 -0.01667196 0.03534145 0.08897781 +H 7.79961640 10.06768780 11.49549080 -0.48804354 0.11721837 -0.16404970 +H 11.18084120 8.37623400 10.15506660 -0.06329542 -0.14783023 -0.38449245 +H 12.34090280 8.50515440 11.50670040 0.02295011 -0.03713971 0.01923439 +H 8.46212380 7.80769180 12.48795500 -0.22369406 -0.19318706 0.26679471 +H 8.83533340 7.94995120 10.74709240 -0.05479070 -0.05752728 -0.14399224 +H 8.82203880 10.32469500 6.73744480 -0.07002332 -0.09347134 -0.09726184 +H 8.71138940 10.44207160 8.50559260 -0.15059815 -0.11808041 0.27083876 +H 9.43121380 12.83097080 8.43657920 0.07041167 0.08539251 0.19954148 +H 9.65189460 12.75470780 6.68259060 0.04515116 -0.01998500 -0.08130179 +H 8.02228480 12.61291060 7.37837000 -0.01113507 -0.02337059 0.00770412 +N 10.63243080 10.36269160 7.76207860 -0.13178839 0.78319360 0.09669626 +O 10.43271080 8.03846740 12.07193080 0.19063687 0.03001127 0.01778217 +O 9.69097800 10.52847120 10.90908520 0.10139598 0.06791208 -0.11403341 +O 10.80502340 9.14701280 7.72019620 0.12305857 -0.63717112 -0.03041392 +O 11.52163960 11.20947820 7.94349160 -0.01269299 -0.09606823 -0.02275633 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=0.1 energy=-134.55277377 stress="0.0003902716666080065 -8.544373836365495e-05 3.207610155635595e-05 -8.544373836365495e-05 0.00041169626459200425 4.736708738272959e-05 3.207610155635595e-05 4.736708738272959e-05 0.00043227756603649476" free_energy=-134.55277377 pbc="T T T" +C 11.49886620 9.99343500 11.49708980 -0.32040798 -0.01921434 0.19067794 +C 11.41764960 8.51304760 11.19565140 0.14587618 -0.20251509 -0.02698960 +C 9.19789300 10.00395100 12.00548520 -0.03456983 -0.16386747 0.09197661 +C 9.12853060 8.51440960 11.68771920 -0.19051903 0.16613795 0.09308631 +C 8.67230000 11.14890360 8.42603900 0.29058600 0.16683352 0.25241436 +C 8.96803440 12.57082860 8.83737180 -0.06937826 0.05596392 -0.07411287 +H 12.23246380 10.48733520 10.85876340 0.14971716 0.15451908 -0.19743024 +H 11.77477760 10.14559160 12.55668260 0.03485551 0.02913141 0.08126790 +H 9.38886700 10.14547120 13.08722060 0.00011750 0.00612901 0.04710425 +H 8.25995320 10.51875480 11.74520100 -0.02828850 -0.02124578 -0.00803755 +H 11.23419100 8.35293440 10.11972320 -0.02035559 0.01562190 -0.16634426 +H 12.35047640 7.99905260 11.47389360 0.01674525 0.04263197 -0.00836734 +H 8.36910700 8.01531180 12.31014740 0.06929491 -0.01835822 0.02600002 +H 8.85503500 8.37860820 10.62548780 -0.00494528 -0.04221292 -0.14987903 +H 7.98874920 11.07175260 7.58309120 -0.23695475 -0.02833113 -0.30711329 +H 8.27035800 10.54852120 9.24351640 -0.10018227 -0.11943314 0.13972518 +H 9.71092480 12.59424520 9.63934580 0.06753410 -0.02678911 0.09228117 +H 9.33542560 13.16838700 7.99573260 0.02695636 0.02312409 -0.04391286 +H 8.04236040 13.03065900 9.20973840 -0.05726865 0.02194582 0.00144175 +N 9.90289120 10.38740460 7.98935920 -0.04643083 -0.08129078 -0.04069318 +O 10.38017220 7.88791480 11.95553300 -0.06186088 -0.08502251 0.15315817 +O 10.23032500 10.62872540 11.24531600 0.20915364 0.12511268 -0.16321217 +O 9.76365540 9.16874200 7.82472260 -0.11141867 -0.27543030 0.02076638 +O 10.95559720 11.00233160 7.81272400 0.27174392 0.27655943 -0.00380765 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=0.1 energy=-134.53111162 stress="0.00035928447745827954 6.915412980166738e-05 3.5298648891631616e-05 6.915412980166738e-05 0.00046019641057541016 1.282823612151912e-05 3.5298648891631616e-05 1.282823612151912e-05 0.0004408334329877647" free_energy=-134.53111162 pbc="T T T" +C 11.24959120 10.01191200 11.31270220 -0.13002458 0.13438659 0.01317916 +C 11.38913440 8.52610700 11.59024640 0.19174631 0.06189737 -0.27381775 +C 9.00892020 9.92668360 12.04191600 0.40447398 -0.14859363 0.16106236 +C 9.16673360 8.43082080 12.29929420 -0.29670790 0.16199486 -0.06831477 +C 8.86602900 10.48250300 7.97430300 -0.00623832 0.26817945 -0.03154573 +C 9.23342900 9.03991140 7.79945940 -0.11239542 -0.23571111 0.01507370 +H 11.85234760 10.32564940 10.44910500 0.01511083 -0.04234546 -0.02257547 +H 11.56289780 10.59102560 12.20178300 0.02170829 0.02320599 0.05205904 +H 9.24834700 10.48614460 12.96924700 -0.03524036 0.00891739 -0.00753148 +H 7.99290860 10.17583020 11.72670900 -0.23778744 0.03287397 -0.07701803 +H 11.18138360 7.95482880 10.66152820 -0.02495530 -0.02750082 0.00782616 +H 12.40977080 8.29099340 11.92060960 0.05931452 -0.03201132 0.03331274 +H 8.54050900 8.11402360 13.14509600 0.00938712 -0.03179172 0.06108169 +H 8.84871480 7.87030880 11.39668020 0.01563649 -0.04291547 -0.03863825 +H 8.35952980 10.67805640 8.92280000 -0.08924653 0.00717973 0.16010429 +H 8.24178660 10.88472860 7.16900420 -0.06384905 0.00804445 -0.09357092 +H 9.80307280 8.87033660 6.88523360 0.11900247 -0.01561070 -0.22262700 +H 9.82590560 8.68034240 8.64214360 0.09808138 -0.04736580 0.16559971 +H 8.31272840 8.44059300 7.74571600 -0.02509730 -0.00009522 0.00445521 +N 10.05845220 11.41707160 8.02034100 -0.00259116 -0.13068060 -0.01604727 +O 10.51212580 8.10736080 12.62868560 -0.02319697 -0.08515776 0.22859593 +O 9.88659620 10.34547300 10.99012760 0.03126167 -0.00530833 -0.04593359 +O 9.80951220 12.62463120 8.03984900 -0.15232005 0.30508818 0.00235213 +O 11.19330640 10.92838880 8.04111640 0.23392732 -0.16668004 -0.00708187 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=0.1 energy=-134.49894053 stress="0.00042242038188153297 -4.443996315740023e-05 4.599946662759342e-05 -4.443996315740023e-05 0.0003649583213291637 8.718105618733544e-05 4.599946662759342e-05 8.718105618733544e-05 0.0004728588659730367" free_energy=-134.49894053 pbc="T T T" +C 11.46050940 9.70408100 12.20071720 -0.56346194 -0.25236844 0.01017881 +C 11.26749820 8.20875400 11.96729040 -0.05558472 0.19732606 0.12512173 +C 9.18677320 10.05668600 11.68690580 0.18380293 0.14018295 0.03675456 +C 9.00154380 8.57254780 11.46409180 0.30349736 -0.04254927 -0.10286938 +C 10.27755520 10.17360700 7.62967320 0.24991543 0.65895131 -0.09721632 +C 11.63111640 10.70259020 8.08188860 -0.30822418 -0.62862953 0.39254974 +H 12.46352060 10.01869620 11.91970000 0.34070626 0.14712797 -0.12729369 +H 11.28934540 9.93796360 13.26814880 0.02702311 0.01617717 0.07478014 +H 8.95195560 10.32167100 12.73190220 -0.05572831 -0.00517736 0.15007764 +H 8.54373840 10.63833380 11.01921220 -0.11264927 0.07035500 -0.11158545 +H 11.51683780 7.96767580 10.91896140 0.02603526 -0.05238619 -0.17025157 +H 11.91353480 7.62392880 12.63082140 0.10371264 -0.09884206 0.08913797 +H 8.00110740 8.25388960 11.75541940 -0.29644013 -0.10556222 0.09351838 +H 9.14960800 8.34180820 10.39039000 -0.00737497 -0.02546954 -0.03566437 +H 10.02150620 9.20299720 8.03941760 -0.08941915 -0.29707237 0.17752083 +H 10.20263040 10.13899960 6.53522260 -0.03130084 -0.04784710 -0.11017443 +H 11.84966040 11.66638840 7.64869860 0.08383360 0.50613135 -0.25242251 +H 11.64635780 10.78141860 9.17975200 0.01702377 0.03052137 -0.05448076 +H 12.40182900 9.98647040 7.77640000 0.12236183 -0.06002695 -0.05818794 +N 9.15298540 11.11050520 8.04463700 -0.06452301 -0.83150794 0.07150649 +O 9.92483420 7.81052900 12.25510200 -0.01884829 0.02735152 -0.01532754 +O 10.53749480 10.45414420 11.39585600 0.10526178 -0.01552815 -0.04764136 +O 8.10596520 10.57118660 8.44236540 -0.05657339 0.07055078 0.01666787 +O 9.33984880 12.31798160 7.94683260 0.09695425 0.59829163 -0.05469884 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=0.1 energy=-147.29694723 stress="0.00022430976418851513 -1.953417594145935e-05 1.3672019498738152e-05 -1.953417594145935e-05 0.0003009797382758065 4.8424080711688786e-05 1.3672019498738152e-05 4.8424080711688786e-05 0.0003268580087871421" free_energy=-147.29694723 pbc="T T T" +C 11.39563860 11.11558760 8.48897860 -0.10068280 0.06958590 0.12185600 +C 11.43085680 9.65532040 8.08471660 -0.07789092 0.06671426 -0.09851445 +C 9.05092140 11.08137060 8.41788780 -0.06034822 0.05240504 0.05817519 +C 9.08502400 9.61732040 8.03031380 0.08737968 -0.20680358 -0.18265168 +C 9.67299220 9.96942420 13.12458020 0.00130484 0.20126478 -0.02374243 +C 9.62916800 8.96727760 11.96805760 0.15673919 0.51912462 -0.15758975 +C 10.31761060 11.30846320 12.75263260 -0.12055444 -0.27430747 -0.10287311 +H 12.25210440 11.66465480 8.08499860 0.16142715 0.06127418 -0.08189703 +H 11.40858880 11.20122120 9.59367140 -0.00050002 -0.02103944 0.04080344 +H 8.95972860 11.17178700 9.51797520 0.01305259 0.02630360 0.05574302 +H 8.19365660 11.58796040 7.95228100 -0.01420936 0.04193594 -0.03068038 +H 11.51284960 9.57843520 6.98359860 -0.00439242 -0.01515866 -0.09273514 +H 12.28567400 9.14530440 8.53668420 0.17618267 -0.12717288 0.10986454 +H 8.23395520 9.06673440 8.45105120 -0.09807526 -0.00439575 0.05720237 +H 9.05741200 9.51768100 6.92443420 -0.00661063 0.03689283 0.02385887 +H 8.64811660 10.14372380 13.48593540 -0.14457980 0.01027980 0.02659433 +H 10.21420160 9.52066620 13.96759560 0.12500288 -0.10635691 0.16411498 +H 10.65248420 8.78606120 11.60667160 0.10181742 -0.04817328 -0.04607832 +H 9.10984180 9.43052760 11.11165640 -0.01813850 -0.03013535 0.00277630 +H 11.34986040 11.16601940 12.41381700 0.18421499 -0.02085178 -0.07771595 +H 9.76828880 11.80124060 11.93919580 -0.05071656 0.04496201 -0.08725618 +H 10.34159400 11.99649560 13.59933280 -0.00788605 0.16204073 0.21719034 +H 8.04263860 7.81575980 12.55165900 -0.03562279 0.00732236 -0.01670153 +H 9.48965300 7.20166760 12.99462620 0.04135839 -0.02309105 0.00282627 +N 9.00789100 7.69001420 12.23515100 -0.25039301 -0.47036073 0.13676352 +O 10.26000820 8.97359440 8.53542480 -0.02183192 -0.01191138 0.05396980 +O 10.22704280 11.76069560 7.97185600 -0.03604708 0.05965219 -0.07330302 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=0.1 energy=-147.39548154 stress="0.00026026795959098795 4.32822630786949e-05 -1.1041579168198534e-05 4.32822630786949e-05 0.00039157162316270894 -5.7220164624686554e-05 -1.1041579168198534e-05 -5.7220164624686554e-05 0.00018462252298520122" free_energy=-147.39548154 pbc="T T T" +C 11.40206540 11.28832260 8.00227700 0.19463316 -0.24966315 -0.09711525 +C 11.43079760 9.79072340 8.28717600 -0.12374876 0.46871544 0.38822594 +C 9.06639020 11.21960620 7.79656980 0.28697563 -0.15007804 -0.27434533 +C 9.08151940 9.73214280 8.08142540 0.11420293 -0.26645777 0.11493804 +C 9.31546860 8.62595260 12.71351620 0.03137904 0.26092983 0.01785068 +C 9.98960540 10.00553040 12.79071200 0.03709631 -0.05243376 -0.06102620 +C 9.63021040 7.74079820 13.90924660 -0.04487235 -0.11690768 0.01742549 +H 12.30724560 11.59498400 7.46005020 0.04862617 0.03332678 -0.03025221 +H 11.34359680 11.84948640 8.94729260 -0.00308962 0.09384001 0.22699168 +H 8.91965580 11.78317040 8.72768800 -0.02163173 0.16755398 0.25689029 +H 8.26500740 11.46694560 7.09532560 -0.16487704 0.08927908 -0.13611108 +H 11.58103900 9.23221200 7.36237440 0.07438358 -0.26251859 -0.45013424 +H 12.22670540 9.54558400 8.99729920 0.17055943 -0.05830254 0.08826551 +H 8.18413780 9.41879580 8.63434180 -0.02728833 0.00925415 0.03431312 +H 9.13434620 9.15404480 7.13718020 -0.00946389 0.06857575 -0.01968029 +H 8.22884560 8.76984680 12.62026240 -0.15329023 0.01577295 0.01252121 +H 9.63735280 8.14106860 11.78455880 0.07018256 -0.13033423 -0.20550413 +H 11.08124240 9.86191820 12.87430960 0.02569026 -0.00952701 0.00080942 +H 9.68330120 10.51214700 13.72059520 -0.01743089 0.05088550 0.02005819 +H 10.70975020 7.58146420 14.01072760 0.19108009 -0.02568853 0.00485451 +H 9.28074160 8.19189240 14.84591980 -0.06580210 0.07147607 0.13027510 +H 9.16071020 6.75110640 13.82198000 -0.03404382 -0.03199648 -0.00500763 +H 8.75744040 11.18052400 11.65101400 -0.12393446 0.05120423 -0.02664202 +H 9.91723020 10.42445140 10.79094960 0.11713595 -0.31126183 -0.54055188 +N 9.74166980 10.90982320 11.66139060 -0.03004916 0.22615086 0.64240204 +O 10.20759520 9.37974380 8.90938980 -0.23905836 -0.03473360 -0.00863492 +O 10.29560120 11.61979340 7.16877320 -0.30336438 0.09293857 -0.10081606 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=0.1 energy=-147.44589206 stress="0.000255128120516387 4.844164431836903e-05 -1.4581207650087315e-05 4.844164431836903e-05 0.0003815620588039478 4.557063126008136e-05 -1.4581207650087315e-05 4.557063126008136e-05 0.00027119383990452" free_energy=-147.44589206 pbc="T T T" +C 11.42300880 11.13696640 8.49560840 0.09410921 0.04180494 0.05150976 +C 11.54098620 9.62444760 8.45989900 0.06784499 -0.00197602 -0.01220434 +C 9.08751400 10.96392460 8.37702820 0.33662608 -0.01607892 0.14400819 +C 9.20089600 9.44831320 8.34217640 -0.20043888 0.11366724 -0.09763794 +C 10.22072240 9.85977800 12.62364360 -0.10684394 -0.00433973 0.05610469 +C 8.90405300 9.22679060 12.14449060 0.10206462 0.23844784 0.12116172 +C 10.05388900 11.30720760 13.08841640 0.10829242 -0.11874876 -0.30637363 +H 12.27683820 11.61281300 7.99379980 0.07246274 -0.00437535 -0.01848744 +H 11.38766340 11.48919580 9.54444660 0.01621607 -0.00715112 0.11106042 +H 8.97062760 11.30607100 9.42424860 -0.00388052 0.00608001 0.05114415 +H 8.23174540 11.31605640 7.79724320 -0.17277944 0.05261106 -0.16951844 +H 11.67657140 9.28518960 7.41565500 0.00629391 -0.02420695 -0.06734061 +H 12.39477920 9.28288700 9.05951320 0.06663400 -0.03689974 0.04635345 +H 8.34910960 8.97852360 8.85175020 -0.04011325 -0.05222447 0.06353046 +H 9.22015520 9.10487600 7.29165900 0.02709509 -0.04630092 -0.09393023 +H 10.63904240 9.24737500 13.43922720 0.01906959 -0.04565946 0.05085568 +H 10.94385440 9.81003480 11.79812800 0.11173735 0.00496253 -0.12521817 +H 8.46183620 9.88902500 11.38306860 -0.03747906 0.03121912 -0.11046371 +H 8.18443840 9.22202880 12.97609660 -0.10158097 -0.03788790 0.11391097 +H 9.68514920 11.94196340 12.26762940 -0.01891044 0.02676259 -0.02434996 +H 9.33642620 11.38143800 13.90653120 -0.22704483 0.02397765 0.26421369 +H 11.00134660 11.73488620 13.43487780 0.11930361 0.04836619 0.04664647 +H 9.30738820 7.22549640 12.28915820 0.12270879 -0.27402502 0.29571742 +H 9.67061600 7.87569520 10.82904660 0.03326395 -0.02951101 -0.06631093 +N 8.98450980 7.88315400 11.58914900 -0.12181276 0.15400233 -0.32299086 +O 10.37828000 9.00781940 9.01871620 0.05855809 -0.09308576 0.12627123 +O 10.25758420 11.57310000 7.80555640 -0.33139640 0.05056963 -0.12766205 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=0.1 energy=-147.35865539 stress="0.0002770785219536765 1.5530740916426185e-05 -1.3415936620812289e-06 1.5530740916426185e-05 0.0003583862244309189 1.0897487688518392e-06 -1.3415936620812289e-06 1.0897487688518392e-06 0.0002617844840293403" free_energy=-147.35865539 pbc="T T T" +C 11.38053560 11.07091360 8.54428980 -0.01957176 -0.01693348 -0.38136294 +C 11.38246740 9.58920440 8.20612800 0.03716978 -0.00318996 0.02128186 +C 9.04177580 11.10019120 8.40222780 -0.08997588 -0.15390080 0.04839824 +C 9.04010840 9.62023260 8.04693400 0.04587120 0.09619310 -0.02618127 +C 10.31008560 9.91676220 12.27968540 -0.07257232 -0.25298812 -0.02031412 +C 9.06691400 9.09988920 12.67449980 0.42523136 0.04259603 0.27497343 +C 11.26139900 10.18569160 13.43836960 -0.02389257 -0.13145520 -0.09265554 +H 12.26841960 11.56190320 8.12295840 0.05132940 0.04285188 0.00922113 +H 11.37212020 11.21036100 9.63357240 -0.02067906 0.03970963 0.27740927 +H 8.93969860 11.21417000 9.49942700 -0.00641617 0.01900214 0.04994506 +H 8.21133040 11.62509000 7.91330640 -0.06748058 0.04608212 -0.06191502 +H 11.50625340 9.44843880 7.11600580 0.02433804 0.02953692 -0.08560037 +H 12.19789660 9.06738140 8.72431380 0.07863685 -0.02365604 0.03996231 +H 8.14182480 9.11716000 8.43143380 -0.02372707 -0.03277431 0.04261092 +H 9.06695500 9.50677580 6.94536520 0.00843266 -0.02614481 -0.03248830 +H 10.83301780 9.37166200 11.47645000 0.04007156 -0.02539003 -0.02769226 +H 9.98155840 10.86161980 11.83113440 -0.08016222 0.24966869 -0.08955991 +H 8.49742400 9.65249280 13.43431380 -0.11556879 0.08027966 0.10289389 +H 9.40162820 8.17403320 13.17778360 -0.00822545 -0.02294904 -0.04831518 +H 10.77326300 10.75725380 14.23149020 -0.13251648 0.14953596 0.20884209 +H 11.61602100 9.24603160 13.88156680 0.04813769 -0.10387227 0.05338355 +H 12.14085800 10.75227340 13.11608460 0.14270352 0.09119487 -0.05074576 +H 8.69568960 8.33538020 10.82458640 0.13197557 -0.13727613 -0.18691247 +H 7.71657020 9.57343560 11.21496320 -0.05530389 0.08255761 -0.01309571 +N 8.16408940 8.73741940 11.59560380 -0.27926044 -0.00789862 -0.08556811 +O 10.17151900 8.96222160 8.63158080 -0.20405616 -0.09267670 0.06236821 +O 10.24411080 11.72269720 7.95670320 0.16551123 0.06189690 0.01111700 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=0.1 energy=-147.33191714 stress="0.00028465246844775334 4.823581807192478e-06 -3.4795040244791467e-06 4.823581807192478e-06 0.0003428700137477378 -1.3510227099177006e-05 -3.4795040244791467e-06 -1.3510227099177006e-05 0.0002820013936880435" free_energy=-147.33191714 pbc="T T T" +C 11.37955660 11.14222380 7.96652060 0.09937174 -0.08190400 0.01542179 +C 11.38550480 9.62426740 7.84298920 -0.26448187 0.22904339 -0.08310554 +C 9.05421700 11.11647720 8.26401020 -0.03058997 0.04338847 -0.04206617 +C 9.05190340 9.60893220 8.13844080 0.06135589 -0.34361569 -0.01525724 +C 9.82880880 10.13955380 12.34240220 0.18544033 0.03418495 -0.04946015 +C 9.47418440 8.81939720 13.01879480 0.04248259 -0.09793265 0.17265548 +C 11.26336080 10.17146840 11.81409600 -0.11915669 0.18449428 0.14290607 +H 12.16508480 11.58757220 7.33874520 -0.01452628 0.02831091 -0.03606034 +H 11.56262280 11.42941680 9.02017540 -0.01137320 0.01467271 0.02373671 +H 9.13667220 11.40343040 9.32716200 0.01309609 0.04542674 0.14602352 +H 8.13206220 11.54597540 7.85053540 -0.07361278 0.02952664 -0.02031616 +H 11.30418520 9.33882900 6.77873200 0.00206105 -0.02885344 -0.13263521 +H 12.29914720 9.19789360 8.25533760 0.31036119 -0.12198366 0.13872998 +H 8.27157600 9.15177640 8.76770400 0.02562866 0.03887811 0.00203269 +H 8.87125080 9.31527560 7.08367620 -0.00568944 0.03859935 0.00846284 +H 9.12738000 10.31594880 11.51499980 -0.12882190 0.03243193 -0.13685243 +H 9.67223120 10.95808920 13.05948840 -0.01572943 0.13279020 0.10710974 +H 10.19611460 8.61792860 13.82938100 0.03721878 0.02165054 0.00479591 +H 9.59614500 7.99606300 12.30425760 0.04974785 -0.14442766 -0.16791144 +H 11.98485900 9.98195400 12.61899000 0.08635427 -0.01945215 0.10531872 +H 11.40904840 9.41606440 11.04007580 0.02819801 -0.20106254 -0.20152589 +H 11.50737500 11.14966440 11.37545840 0.00778983 0.02506775 -0.00548326 +H 7.42082540 8.83163460 12.87231200 -0.04218743 -0.01186698 -0.09548643 +H 7.97482700 9.44671980 14.27529580 -0.00534536 0.13435014 0.15569251 +N 8.13512680 8.70693720 13.59239860 -0.11372315 -0.08416018 -0.00919560 +O 10.30192540 9.05062860 8.57807660 -0.19404329 0.01324334 0.07291815 +O 10.13383760 11.68484480 7.52243180 0.07017451 0.08919949 -0.10044827 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=0.1 energy=-147.31408157 stress="0.0002861887472624891 -4.841757081767049e-06 2.2844984457284124e-06 -4.841757081767049e-06 0.00028904504284225793 3.77210971720603e-05 2.2844984457284124e-06 3.77210971720603e-05 0.0002716598122513311" free_energy=-147.31408157 pbc="T T T" +C 11.45105280 11.14503880 8.50074960 -0.16453888 0.25146351 0.00986358 +C 11.48523920 9.70109140 8.05280640 -0.05670114 -0.06627025 -0.00939618 +C 9.12875020 11.20627960 8.14867660 -0.08048684 -0.07234344 -0.25872343 +C 9.16694080 9.75663900 7.69278140 -0.13801171 0.04679846 -0.05639376 +C 8.82797080 9.29213300 12.68069040 -0.15854889 0.00055771 -0.10289470 +C 10.33850220 9.51162100 12.61603560 -0.21141095 0.39861368 0.05536502 +C 8.26691080 8.66332920 11.40909780 -0.02452888 -0.02793987 -0.02463971 +H 12.36997060 11.67526860 8.22048380 0.07723559 0.02636176 -0.05525684 +H 11.33868200 11.19791680 9.59870120 -0.01938202 -0.02475886 0.13212014 +H 8.91151060 11.25282940 9.22544900 -0.07673508 0.00272476 0.30460756 +H 8.35661500 11.76862100 7.60484900 -0.05063649 0.02084368 -0.01423070 +H 11.70335580 9.65411480 6.97087120 0.01777175 -0.02808941 -0.13752876 +H 12.25891300 9.14061240 8.59575020 -0.00038049 -0.05044639 0.03709788 +H 8.24258080 9.22948340 7.97041080 -0.04222460 -0.00487122 0.00296613 +H 9.28690820 9.71142980 6.59279540 -0.01309263 0.02587003 -0.06498654 +H 8.59338100 8.65549720 13.54427320 -0.01160027 -0.13004219 0.17400396 +H 8.32730480 10.25478600 12.87463300 0.00148889 0.10029208 0.00672426 +H 10.56642840 10.18162040 11.77166140 0.03441012 0.03073517 -0.08511402 +H 10.83082860 8.56728980 12.39036420 0.22469040 -0.41136513 -0.10148941 +H 8.48925640 9.28110700 10.53192340 0.03838154 0.09222779 -0.10864418 +H 8.71777100 7.68058080 11.21853320 0.04269181 -0.10409909 -0.00446603 +H 7.17848600 8.52784840 11.45479260 -0.07160259 0.00020820 0.05563541 +H 10.80434900 9.46280960 14.61530920 -0.00170447 -0.08530411 0.07427114 +H 10.53978160 10.97295380 14.05505320 0.00749764 -0.02055048 -0.05744237 +N 10.96373340 10.07221140 13.81106120 0.12651322 0.14791111 0.11176591 +O 10.23415740 9.05522900 8.32219040 0.22834756 -0.16524511 0.15274521 +O 10.36668620 11.85525420 7.87761280 0.32255740 0.04671759 -0.03595956 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=0.1 energy=-147.3357558 stress="0.0002579508055695129 8.013449848986838e-05 -4.778138627548747e-05 8.013449848986838e-05 0.00036709123848426093 3.850973681615215e-05 -4.778138627548747e-05 3.850973681615215e-05 0.0002744636354638786" free_energy=-147.3357558 pbc="T T T" +C 11.39249380 11.10415200 8.55738260 0.05922829 -0.10188390 -0.08597382 +C 11.40226260 9.62260920 8.21566340 -0.22289725 0.03523780 -0.04495184 +C 9.04315760 11.12405520 8.38596200 0.38956283 -0.06181025 0.14691503 +C 9.06266360 9.65477500 8.01896260 0.02095489 -0.08382687 -0.10720674 +C 9.28339180 8.78839280 12.60920280 -0.34487924 0.56063836 0.04451437 +C 10.03174820 10.11605220 12.38176340 -0.45339586 -0.20949034 -0.14427468 +C 8.03618160 8.66847740 11.72729560 0.25688808 -0.14390098 0.04134425 +H 12.28398020 11.60183300 8.15031100 0.05154038 0.01792053 -0.00017071 +H 11.37899400 11.24025880 9.65137900 0.01518193 0.01427603 0.18342641 +H 8.92486880 11.22608060 9.48164100 -0.03659823 0.04245691 0.04522345 +H 8.22556120 11.64912640 7.88659380 -0.13251096 0.14136714 -0.13488206 +H 11.54214140 9.48714300 7.12676520 0.00469304 0.01131795 -0.08183456 +H 12.20811660 9.10531880 8.74094380 0.17984658 -0.13356038 0.13988832 +H 8.16651760 9.13884740 8.37863520 -0.17729163 -0.05139171 0.07665219 +H 9.11436560 9.54045960 6.92013160 -0.00214302 0.02409056 -0.10662501 +H 9.96432400 7.96394500 12.40696860 0.29021396 -0.38335422 -0.09378999 +H 9.00278520 8.71816220 13.67266640 -0.00633715 -0.03197529 0.08572416 +H 9.35607060 10.95728480 12.61437780 -0.02444280 0.01277005 0.03250618 +H 10.24927180 10.19975440 11.30872120 0.06524974 0.01501472 -0.14259812 +H 7.36213680 9.52026120 11.86348360 -0.12140933 0.17677770 0.05838164 +H 8.32514580 8.63193600 10.66936960 0.01160368 0.00266605 -0.08958157 +H 7.46982660 7.75611740 11.94856020 -0.06049486 -0.09285592 0.02646301 +H 11.93986080 9.57214120 12.88379520 -0.02046180 0.03474790 -0.00385511 +H 11.11065980 10.24751240 14.12068220 -0.01570562 0.02650691 0.00456481 +N 11.26861100 10.31294160 13.11096840 0.40821925 -0.01194052 0.22234791 +O 10.17665820 8.99009180 8.62020080 0.17763256 0.04070602 0.06882698 +O 10.26748680 11.75569900 7.97351680 -0.31224749 0.14949574 -0.14103450 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=0.1 energy=-147.39498666 stress="0.0003086904299933223 1.3470019297388065e-05 -6.536311205671539e-05 1.3470019297388065e-05 0.00035420702226739175 7.623067170897518e-06 -6.536311205671539e-05 7.623067170897518e-06 0.00027237151905393724" free_energy=-147.39498666 pbc="T T T" +C 11.27671560 11.17082840 8.41147360 0.08037248 0.48433470 0.06789123 +C 11.23085460 9.67675420 8.56877080 -0.10675491 -0.43055928 0.06908282 +C 9.00692040 11.18430720 7.80404560 0.18217570 -0.18262806 -0.03555826 +C 8.95977220 9.66877440 7.97191860 -0.06549027 0.26220402 0.27872834 +C 9.28016120 8.90407060 12.89867860 0.11712423 -0.14630948 -0.04769498 +C 10.26805220 9.95701880 12.39085780 -0.15389515 -0.12318004 -0.15510918 +C 9.97253880 7.65201220 13.43644660 -0.00787933 0.08823764 -0.24526299 +H 12.25947020 11.50679580 8.04578080 0.01199155 -0.04491782 0.02425150 +H 11.06989080 11.66196060 9.38472280 0.01412263 -0.04560694 -0.00911118 +H 8.70625640 11.67810400 8.74529300 -0.04731633 0.05183034 0.12057126 +H 8.33131880 11.50776320 7.00419500 -0.06451257 0.06530801 -0.12321387 +H 11.51462140 9.17980460 7.62261980 0.02833004 -0.02130072 -0.09344143 +H 11.91067560 9.33370640 9.35967220 0.04957690 0.00799977 0.07994680 +H 7.97591800 9.34566480 8.33890320 -0.07529452 -0.02847862 -0.00689015 +H 9.16552540 9.17980600 7.00934640 0.05724115 -0.12571503 -0.24798275 +H 8.65020360 9.34687340 13.68057060 -0.12524440 0.11522494 0.16201539 +H 8.60432380 8.63148040 12.07407920 -0.05475074 -0.02874185 -0.09973640 +H 10.92423980 9.49214680 11.63971680 0.06410911 -0.04246664 -0.05587573 +H 10.91695060 10.27661000 13.21173380 0.19067397 0.08939660 0.23760654 +H 10.55752420 7.15643360 12.64738000 0.02512048 -0.01317208 -0.03801705 +H 10.66184120 7.89875620 14.24793620 0.17365619 0.06735659 0.21727852 +H 9.25544600 6.92315020 13.82149160 -0.16496778 -0.14857496 0.07677837 +H 9.05242040 11.61634500 12.43913900 0.02489941 -0.00624066 -0.00136198 +H 9.11530240 10.87319920 10.97533660 0.03260030 -0.01789991 0.00030008 +N 9.68492020 11.15001260 11.78124380 -0.09895076 0.15367684 -0.07047412 +O 9.91284820 9.24125100 8.95151520 0.08740913 0.00388510 0.01965273 +O 10.32382860 11.61080480 7.43641960 -0.17434651 0.01633753 -0.12437349 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=0.1 energy=-147.39596272 stress="0.00029168121911968427 9.364916330203388e-06 -2.035056533512488e-05 9.364916330203388e-06 0.00029932616278006795 2.2545997445626943e-05 -2.035056533512488e-05 2.2545997445626943e-05 0.0002790474559395094" free_energy=-147.39596272 pbc="T T T" +C 11.40912520 11.15196080 8.09178340 -0.10455645 0.14376604 -0.04988352 +C 11.41612220 9.65779180 7.86007540 -0.19601460 -0.21953462 -0.07289570 +C 9.08157780 11.10629900 8.35998800 -0.29934581 -0.21985621 0.08958876 +C 9.07796780 9.60003880 8.12121320 0.00539802 0.25107250 0.37465652 +C 8.88356840 9.54488400 12.64338560 0.19457616 -0.27676850 0.24342359 +C 10.40916460 9.34464420 12.71816040 -0.20099197 -0.01065880 0.13413239 +C 8.16795380 9.14531580 13.93831640 0.14314251 0.01710244 -0.26422447 +H 12.18982260 11.64748000 7.50158960 0.07337886 0.03200775 -0.06667877 +H 11.58492380 11.36969900 9.15926400 0.03209150 0.02100250 0.13410385 +H 9.14410180 11.30634360 9.44769220 0.02205736 0.00804045 0.06815699 +H 8.15821860 11.56021900 7.97395000 -0.04011027 0.04569422 -0.03021300 +H 11.34100740 9.44046320 6.77561520 0.01321935 0.01806010 0.00673883 +H 12.32809880 9.19754680 8.25506160 0.12242328 -0.05156712 0.06234348 +H 8.29249100 9.10438600 8.70751260 -0.07524150 0.00267887 0.03561336 +H 8.91795020 9.39333440 7.05873400 -0.07499925 -0.08491368 -0.42878334 +H 8.67690440 10.59401740 12.40925800 -0.06434099 0.30074844 -0.06241982 +H 8.49734860 8.95334040 11.80187140 -0.08835917 -0.07258266 -0.14895614 +H 10.62085640 8.27760560 12.88893320 0.00941992 -0.09918990 0.00339029 +H 10.79077740 9.86796060 13.61077040 0.05182959 0.04699330 0.01961522 +H 8.36859260 8.09750960 14.19389980 0.04007270 -0.13205462 0.03179863 +H 8.50376600 9.76253640 14.77871700 0.05465137 0.09635066 0.14846262 +H 7.08442340 9.25988100 13.84932920 -0.21622091 0.03716756 -0.00060364 +H 11.05987000 10.78434940 11.43123640 -0.00430948 0.21296675 -0.06077294 +H 10.83705000 9.33753560 10.70792540 -0.09252329 -0.10141554 -0.21219291 +N 11.17980900 9.78095880 11.56047720 0.16739241 -0.01327739 0.16333180 +O 10.31526120 9.02610260 8.54329560 0.30011932 -0.06487871 0.02083360 +O 10.16194560 11.72816700 7.68053600 0.22724132 0.11304618 -0.13856569 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=0.1 energy=-147.30980062 stress="0.00022343626498634776 2.0109243626281733e-05 -2.915163621391423e-05 2.0109243626281733e-05 0.000364446355301604 4.741338689742539e-05 -2.915163621391423e-05 4.741338689742539e-05 0.0002570661777565741" free_energy=-147.30980062 pbc="T T T" +C 11.37689980 11.04852580 8.43697240 0.12734971 0.24950457 -0.00048755 +C 11.42358160 9.58275660 8.06982000 0.00608471 -0.09933485 0.14125761 +C 9.02452080 11.00450860 8.36556900 0.48236948 -0.29597540 0.22490199 +C 9.07382120 9.51841200 8.02860800 0.19438211 0.20444994 0.31465902 +C 9.84646880 10.15711360 13.01171640 -0.11384287 -0.12483096 -0.01624142 +C 9.53016260 8.98609840 12.07135000 0.08952985 0.03470773 -0.00375984 +C 9.61405180 11.52671240 12.38384120 0.07897609 -0.22249750 -0.06308947 +H 12.23736560 11.60038800 8.02447960 -0.01832664 -0.05957280 -0.01041769 +H 11.38466580 11.16338940 9.53692120 0.03242830 -0.04527840 0.11208810 +H 8.93366840 11.13357360 9.46205880 -0.01833994 -0.00095267 -0.00512572 +H 8.18137020 11.48612000 7.87837520 -0.31966008 0.22127844 -0.20837558 +H 11.48915140 9.47386460 6.97372360 0.01993135 -0.02980203 -0.16894785 +H 12.28730340 9.08512600 8.53365380 0.04057098 -0.02204474 0.00029560 +H 8.22959520 8.99258720 8.48125840 -0.18371965 -0.13690847 0.09066133 +H 9.04324340 9.38102360 6.94158960 -0.00409471 -0.04981638 -0.38190226 +H 9.22745120 10.05085240 13.91781060 -0.06344629 0.01147487 0.06311049 +H 10.88713680 10.06734120 13.34794200 0.22257213 -0.00085866 0.07188418 +H 10.16248540 9.03672120 11.17050020 0.01441511 0.01689576 -0.02795240 +H 8.49684040 9.08861120 11.70798220 -0.15419118 0.02051116 -0.04364191 +H 10.29791100 11.70438960 11.54608180 0.10778290 0.02649259 -0.12464703 +H 8.59587020 11.60806760 11.99351280 -0.26492090 0.04417075 -0.08596429 +H 9.75784220 12.33189560 13.10388540 0.05576880 0.24310380 0.21101778 +H 9.10942480 7.55501660 13.48683940 -0.06543154 -0.01401446 0.07286307 +H 10.63751400 7.47319780 12.91581660 0.09202862 -0.01841160 0.00588678 +N 9.66950860 7.64281600 12.63633740 -0.02101147 -0.00991629 -0.03752463 +O 10.26000620 8.91013380 8.55963560 -0.09077669 -0.01870794 -0.01102272 +O 10.20984680 11.67129900 7.90298660 -0.24642818 0.07633352 -0.11952559 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2,4-trimethylbenzene perturbation=0.1 energy=-206.3283711 stress="0.00030553670777917774 5.037674932473962e-05 -6.522985583687779e-05 5.037674932473962e-05 0.0002972281980760757 -4.040102642845904e-05 -6.522985583687779e-05 -4.040102642845904e-05 0.0001446286177140053" free_energy=-206.3283711 pbc="T T T" +C 10.07529640 10.42485720 6.86866100 -0.12084163 -0.11106248 -0.14804129 +C 11.31919280 9.53622500 6.88499640 0.09715873 0.36193694 -0.18245660 +C 8.80348380 9.65934420 6.50688960 0.02667216 0.31743951 0.32672804 +C 12.57211740 10.28316880 7.34706020 -0.22234347 -0.05944816 0.02942501 +C 9.24636780 10.47119480 12.46363240 -0.23859206 0.06506925 -0.06577145 +C 8.93364860 10.01507080 11.17078820 0.22054013 -0.27606886 -0.37137253 +C 11.49345800 9.48420420 12.29531800 -0.61711276 0.25536648 -0.06934304 +C 10.50293380 10.19994320 12.99376840 0.59070240 -0.19896976 0.11860530 +C 9.91223620 9.29711400 10.46069420 -0.10130903 0.20745409 0.35837152 +C 11.16879980 9.04313160 11.00930120 0.00665823 -0.10046965 -0.17854653 +C 8.23686780 11.23621620 13.26345040 -0.22949358 0.10864472 0.06959009 +C 7.59528160 10.28026400 10.54824520 -0.20080097 -0.00200129 -0.00939385 +C 12.81906780 9.19044160 12.90582800 0.44120315 -0.05169920 0.06158401 +H 9.94663760 10.88141220 7.86010100 -0.03319053 0.07399889 0.20860550 +H 10.20165840 11.25649180 6.15847960 0.04613248 0.04159818 -0.05710829 +H 11.48312000 9.12857640 5.87573480 0.01765103 -0.06941537 -0.08012908 +H 11.14305680 8.67674780 7.53755340 -0.04067013 -0.26361042 0.20237437 +H 8.88057580 9.24295140 5.50193940 -0.00388336 -0.11009288 -0.32047933 +H 8.67262580 8.81195880 7.20144100 -0.02347167 -0.15819157 0.10536742 +H 12.79550600 11.13230840 6.69110920 0.01412341 0.12085655 -0.10573849 +H 12.43533120 10.67505740 8.36346320 -0.00297836 0.03803986 0.10658628 +H 13.44775560 9.62930120 7.35554360 0.19332511 -0.13862940 0.00312084 +H 7.54552820 10.90852660 7.35807080 0.00034267 0.14742734 0.34839131 +H 10.73846420 10.55419280 14.00186060 -0.02616236 0.02978746 0.02771438 +H 9.67694320 8.93413200 9.46317580 -0.02820095 -0.06934071 -0.16235597 +H 11.90450240 8.48694280 10.42177720 0.02822241 -0.00870053 0.00767404 +H 8.62775020 11.51445900 14.24609020 0.09269139 0.02532603 0.14738637 +H 7.92534000 12.16497680 12.76018000 0.01149493 0.02982088 -0.06863500 +H 7.31304740 10.65751400 13.42923060 0.01212694 -0.04468410 -0.02873127 +H 6.76454220 9.91485600 11.17371580 0.01247898 -0.01730190 0.03425491 +H 7.41240880 11.35602700 10.40697020 0.01317867 0.11895491 0.00254307 +H 7.49587360 9.79356860 9.56876740 0.05754704 -0.04675009 -0.03829977 +H 12.99454500 9.78082640 13.81044500 -0.00441626 0.10500927 0.13319818 +H 12.90702840 8.13267040 13.18930060 -0.01711176 -0.13668831 0.02574486 +H 13.64768220 9.39641500 12.21011700 -0.02685239 0.00861328 -0.02898949 +O 7.62548080 10.47985680 6.49548740 0.05518141 -0.19221893 -0.40187355 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2,4-trimethylbenzene perturbation=0.1 energy=-206.31665322 stress="0.0003151179236081386 3.574616509595744e-05 -4.477987574439584e-05 3.574616509595744e-05 0.0002814764890120659 -1.2969075774944674e-05 -4.477987574439584e-05 -1.2969075774944674e-05 0.0001301871574532465" free_energy=-206.31665322 pbc="T T T" +C 10.03035880 10.30572720 6.71074000 -0.13912195 -0.08137443 -0.10329631 +C 11.27867720 9.46746560 6.97498360 -0.11283248 -0.08740328 -0.16029460 +C 8.75744940 9.46546360 6.61574980 -0.02964740 0.27679566 0.25897249 +C 12.54659080 10.30158660 7.10441280 -0.07410052 -0.20302921 0.17037378 +C 9.19571380 10.13936900 11.31364800 0.00461555 -0.02201475 0.07758962 +C 8.95805360 9.90806460 12.68576480 -0.05724913 0.02130663 -0.05715115 +C 11.61470140 9.99551820 11.68624180 0.23419698 -0.05385032 0.28249716 +C 10.51256840 10.17944620 10.84796060 -0.16430610 0.00006385 0.04400401 +C 10.05343220 9.72861220 13.52500960 0.58771676 -0.06872599 0.29848477 +C 11.37356260 9.76626680 13.04846240 -0.56189233 0.08343958 -0.37075553 +C 8.04901360 10.32714260 10.36673060 -0.12814333 0.03132413 -0.09019733 +C 7.56457380 9.85251900 13.23683960 -0.05205625 -0.08097870 -0.02568018 +C 13.01783820 10.06218100 11.14029340 -0.10173679 -0.00971446 0.04065798 +H 9.90970440 11.05152340 7.51090460 -0.01503768 0.10649801 0.16498258 +H 10.14337760 10.88062840 5.78127820 0.03341817 0.06434693 -0.13645058 +H 11.39348840 8.73068140 6.15972020 0.03181046 0.01710932 0.00821448 +H 11.12133180 8.87546200 7.88833920 0.03090455 -0.07408334 0.14330323 +H 8.82949240 8.76358920 5.77937040 -0.03353583 -0.11337371 -0.18122922 +H 8.64006480 8.86677880 7.53872880 -0.00618047 -0.06060125 0.03025153 +H 12.74482980 10.86981540 6.19526940 0.05450307 0.17628510 -0.28053054 +H 12.46295640 11.01388700 7.93208880 -0.01094324 0.15907137 0.13989528 +H 13.41838440 9.66925600 7.30473280 0.14619591 -0.07605348 0.00980659 +H 7.42903920 10.82563160 7.12203080 -0.06277533 0.40153082 0.55862480 +H 10.67947880 10.35983080 9.78806160 0.05239323 0.03364528 -0.20241000 +H 9.89027020 9.54897580 14.59452580 -0.04673270 0.01394519 -0.09916564 +H 12.20484540 9.61890620 13.72896240 0.19690350 -0.04212041 0.18305020 +H 8.40604660 10.59597160 9.36752560 0.06473711 0.03275360 -0.12396771 +H 7.44059620 9.41554420 10.26519920 -0.01555394 -0.09148747 0.02261328 +H 7.35907060 11.11683620 10.69778260 -0.01698957 0.07276718 0.05821897 +H 7.01834940 10.78721980 13.06945560 -0.08868859 0.21949817 -0.05411526 +H 6.96657580 9.06194300 12.76334840 -0.05175349 -0.11015963 -0.08090382 +H 7.56602380 9.66245160 14.31367640 0.04209236 -0.03279925 0.16051915 +H 13.10990080 9.50276800 10.20109120 0.01096194 -0.06059535 -0.09393716 +H 13.31050020 11.09927260 10.92473080 0.02921781 0.10845465 -0.02258150 +H 13.74562780 9.65544500 11.85240920 0.05129216 -0.03230691 0.05523327 +O 7.57277700 10.24351460 6.37221300 0.19831754 -0.51816351 -0.62462666 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2,4-trimethylbenzene perturbation=0.1 energy=-206.40732583 stress="0.000234935864818731 -2.202679750899034e-05 1.9484443596744314e-05 -2.202679750899034e-05 0.000283926624626977 1.9893274927507918e-05 1.9484443596744314e-05 1.9893274927507918e-05 0.00026698594552354116" free_energy=-206.40732583 pbc="T T T" +C 10.12354600 10.11199360 7.36880040 0.01947395 -0.43074452 -0.30468845 +C 11.35341720 9.19353420 7.38854420 -0.22082576 0.11287831 -0.09104817 +C 8.81547180 9.35362060 7.57995960 0.19446682 0.09198671 0.04190734 +C 12.66218320 9.97003180 7.32034760 0.02817043 -0.24432783 -0.39815945 +C 8.90124160 10.28211140 11.48908040 0.14880198 -0.05123270 0.04280633 +C 9.77114340 11.24601720 10.92223280 -0.35249194 -0.06055579 0.03427272 +C 10.84426040 9.03586960 12.33461940 -0.14665203 -0.32695893 0.20710862 +C 9.45721900 9.20152780 12.18638040 0.09963107 0.21422614 -0.14370688 +C 11.14465240 11.07256880 11.06505360 0.35576885 -0.11939328 0.08554853 +C 11.68844800 9.98384840 11.75981520 -0.65912405 0.27127404 -0.19546335 +C 7.40962060 10.41563760 11.34752500 0.21742162 0.08130366 -0.00070698 +C 9.21123140 12.43251540 10.19294460 -0.02154534 0.14573387 0.09404982 +C 11.39433980 7.84649740 13.08969740 0.03149109 0.20672009 -0.25054712 +H 10.22128780 10.86880840 8.14734700 0.01859493 0.22076940 0.23931943 +H 10.08143800 10.64193920 6.40109220 0.00113034 0.06726252 -0.04707844 +H 11.29125020 8.46989700 6.55688600 0.01249655 0.02642422 -0.01096228 +H 11.32829040 8.59988880 8.31021560 0.02123360 -0.12272181 0.21282617 +H 8.67675700 8.58389160 6.79947200 0.02915823 -0.06493192 -0.05895964 +H 8.83819060 8.84131280 8.55112200 0.00868253 -0.06812678 0.09191502 +H 12.71403040 10.58112480 6.40561100 0.00769644 0.01835471 -0.00946356 +H 12.75956260 10.63782620 8.17240220 0.04457982 0.27903782 0.35363040 +H 13.53040320 9.29623420 7.31700480 0.04561636 -0.01623398 0.01144669 +H 7.58783260 10.67567800 6.79624700 -0.00270335 0.08410411 -0.17458186 +H 8.78211620 8.47122140 12.63412980 -0.05645323 -0.11097473 0.06099277 +H 11.82034780 11.81245920 10.62881820 0.01425799 0.04384210 -0.02306440 +H 12.75490020 9.88522980 11.85805360 0.59235114 -0.04245355 0.04598650 +H 6.89252180 9.60527220 11.86117160 -0.13734722 -0.21002740 0.13581851 +H 7.04843060 11.36582560 11.76333980 -0.03728813 0.11582316 0.05009300 +H 7.10977840 10.39930260 10.29344340 -0.05411721 0.00708359 -0.20593598 +H 8.53850940 12.13261060 9.38122540 -0.11589213 -0.09360589 -0.12958555 +H 8.62242460 13.08403520 10.86111940 0.00607155 -0.03043510 0.03327816 +H 10.00837540 13.04516160 9.76016200 0.12878955 0.08346700 -0.05085509 +H 10.73203020 7.54446200 13.90289000 -0.17757059 -0.05091260 0.19772382 +H 11.51261740 6.97544680 12.42976240 0.01476184 -0.08192125 -0.08460334 +H 12.37850260 8.06860660 13.51632840 0.12627614 0.01808010 0.05005417 +O 7.67330200 10.21346180 7.64432900 -0.18491184 0.03718650 0.19063256 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2,4-trimethylbenzene perturbation=0.1 energy=-206.38069637 stress="0.0003624300545030148 8.178405445372981e-06 -2.901586466589889e-05 8.178405445372981e-06 0.0001264735219384372 8.66222039432221e-05 -2.901586466589889e-05 8.66222039432221e-05 0.00023036411542174968" free_energy=-206.38069637 pbc="T T T" +C 10.01548040 10.34530520 7.33056620 -0.13185208 -0.52228357 -0.24925516 +C 11.20976960 9.38312940 7.36591680 -0.12688298 0.20230434 -0.09972848 +C 8.72971400 9.69437240 7.83706320 0.00770006 0.20895329 -0.03249986 +C 12.51724380 10.05855980 6.97626200 0.03458835 0.09869448 -0.01059172 +C 9.21771580 9.65074080 12.17371260 -0.03057154 -0.10517522 0.08833533 +C 9.09189560 10.90296200 11.53566960 0.56098093 0.03191094 -0.22583080 +C 11.53863940 9.45226020 11.39217940 -0.00459996 -0.67206812 0.36160438 +C 10.42348760 8.95073500 12.09200120 0.30568474 0.20160269 -0.24957145 +C 10.21838240 11.40465200 10.85813220 -0.38914045 -0.20527493 0.25759655 +C 11.41676680 10.69225300 10.79238500 -0.12410570 0.54868078 -0.24831091 +C 8.07000320 9.07124220 12.94503040 -0.26595418 0.03932164 0.00484364 +C 7.80652800 11.66813420 11.56731460 0.01758828 -0.02579222 -0.01884904 +C 12.81146620 8.64443140 11.28054620 -0.47366062 0.06372417 0.06535038 +H 10.22543200 11.22225260 7.94171660 0.07224393 0.32041752 0.22962826 +H 9.85989500 10.69771880 6.29385120 0.01357085 0.03223959 -0.00478665 +H 11.01968080 8.53099020 6.69655160 -0.04883360 -0.08948518 -0.05967129 +H 11.29792640 8.96929240 8.37781400 0.02269679 -0.07726178 0.19341573 +H 8.48745580 8.79502840 7.24108140 0.01301522 -0.05136335 -0.04619403 +H 8.86416220 9.37472600 8.88002460 -0.01728965 -0.00331348 0.07371779 +H 12.47213180 10.48302540 5.96384860 -0.04641146 0.01752711 -0.09538200 +H 12.75463780 10.88425720 7.66064060 0.00249992 0.07811446 0.08055239 +H 13.36073980 9.36204220 7.00114660 0.14510004 -0.15188644 0.01230389 +H 7.45698760 10.91017200 6.95911120 -0.06007802 0.14271141 -0.45979894 +H 10.50954660 7.98302460 12.58503820 -0.02537990 -0.14755720 0.08679292 +H 10.13245080 12.37196220 10.37186360 0.04310901 0.21691591 -0.12879509 +H 12.26007560 11.12213620 10.25140060 0.10703389 0.02664724 -0.05042335 +H 8.31852720 8.10188660 13.38509200 0.09311945 -0.15806994 0.04008495 +H 7.75426640 9.73386720 13.76579760 0.00220177 0.06313865 0.03247735 +H 7.17907200 8.93002420 12.31083060 0.00742868 0.01055749 -0.03097068 +H 6.99722180 11.09865760 11.09371180 -0.13038005 -0.07316377 -0.08868309 +H 7.48654780 11.87854520 12.59462400 -0.06229077 0.05584763 0.18128696 +H 7.89724900 12.61789780 11.03372860 0.01183285 0.14058937 -0.07355941 +H 13.02696380 8.10777820 12.20708360 0.05554786 -0.11344046 0.22154172 +H 12.72819760 7.89269240 10.48741580 -0.01765337 -0.14899024 -0.17432842 +H 13.66247100 9.27658260 11.04377560 0.33201095 0.24859006 -0.09039269 +O 7.60963620 10.59854360 7.85832200 0.10713078 -0.20336287 0.50809081 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2,4-trimethylbenzene perturbation=0.1 energy=-206.28801717 stress="0.0003193566198366537 2.6803592963775196e-05 -2.722179904124588e-05 2.6803592963775196e-05 0.00021461793633482536 -7.392714914343107e-05 -2.722179904124588e-05 -7.392714914343107e-05 0.00019723710600783221" free_energy=-206.28801717 pbc="T T T" +C 9.94543560 10.44586820 7.08214060 -0.27129312 0.12899153 -0.03533343 +C 11.03640240 9.50009160 6.60384060 0.13775125 0.10027558 0.04156897 +C 8.61034980 9.74933360 7.32891620 0.13441108 0.01849873 0.03399116 +C 12.35970900 10.20821140 6.32658920 -0.12301802 0.00848849 -0.07272556 +C 10.22694240 9.04271480 11.41631900 0.29214591 0.23437801 -0.06468329 +C 11.19967080 10.06703120 11.31140400 -0.21166802 0.07008713 0.12195998 +C 8.90837740 10.40698440 12.97937320 0.48897688 0.14017051 -0.20989658 +C 9.11502700 9.23771900 12.23901500 -0.15540053 -0.13266480 0.02198602 +C 11.00235600 11.24743860 12.04561380 -0.34186963 -0.46382273 -0.01811430 +C 9.88117040 11.41512080 12.86267760 -0.09541538 -0.13617712 -0.01108664 +C 10.39726800 7.76360020 10.65279260 0.03348067 -0.11624113 -0.07684631 +C 12.40805220 9.90309980 10.43206160 0.11777240 -0.02422210 0.56999491 +C 7.72031640 10.56002180 13.87856860 -0.08254058 0.06013857 -0.20819383 +H 10.25026900 10.95101340 8.00741600 0.07886742 0.08312131 0.17153032 +H 9.79390280 11.24379480 6.33059220 0.01907488 -0.00062379 -0.02395951 +H 10.69911480 8.98354040 5.69892300 -0.07645123 -0.13419895 -0.23915544 +H 11.19024340 8.71342920 7.35510160 0.03508063 -0.13840962 0.13705063 +H 8.29707020 9.21007800 6.42233160 -0.05889826 -0.13619982 -0.22798675 +H 8.71335260 9.00383740 8.12707980 0.04049148 -0.10924103 0.11646315 +H 12.24546020 10.96581240 5.53949600 -0.02293254 0.06533340 -0.06977722 +H 12.72982760 10.72075500 7.21930520 0.07096807 0.11015503 0.20238355 +H 13.13477100 9.50885080 6.00226840 0.14774037 -0.15695020 -0.07060627 +H 7.43697340 11.30635660 7.09646160 0.00184987 0.01115809 -0.00776920 +H 8.37043060 8.43667960 12.29975880 -0.00469353 0.00379383 0.00754142 +H 11.73620040 12.04044640 11.97062080 0.22000357 0.27013479 -0.01359333 +H 9.75477760 12.34507380 13.41699580 -0.00560707 0.11016603 0.05885718 +H 9.56075280 7.08020600 10.82236780 -0.15007747 -0.09641359 0.04524383 +H 10.46773500 7.93283160 9.56772380 0.00019826 0.06561504 -0.06888408 +H 11.31979900 7.23242240 10.93418980 0.06342833 0.01062100 0.05111555 +H 13.03068460 9.05226380 10.75719480 -0.00708834 -0.00909341 -0.02013478 +H 12.13715480 9.71442640 9.39918800 -0.14553853 -0.10693254 -0.52395455 +H 13.03550260 10.79889520 10.46031820 0.09138827 0.13016765 -0.01537970 +H 6.88062400 9.94737220 13.53341680 -0.11868972 -0.08049300 -0.02776389 +H 7.95424640 10.25098120 14.89936600 0.07252786 -0.09544122 0.32246491 +H 7.38512180 11.60105460 13.91985320 -0.05987682 0.16851361 0.02773338 +O 7.57448160 10.62254260 7.77566240 -0.11509840 0.14731672 0.07595971 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2,4-trimethylbenzene perturbation=0.1 energy=-206.31312069 stress="0.00033926774548026164 5.397697037722247e-05 -1.9453847719009233e-06 5.397697037722247e-05 0.00020520473569002413 -6.975646663986075e-05 -1.9453847719009233e-06 -6.975646663986075e-05 0.00028442296191568545" free_energy=-206.31312069 pbc="T T T" +C 10.17048860 9.88839040 6.91767000 -0.19019202 0.08613166 -0.01696978 +C 11.43055240 9.09059320 7.20998160 0.24499442 -0.02413194 0.24337114 +C 8.92774600 9.01889380 6.75038520 0.17068389 0.05178630 -0.12877751 +C 12.64809560 9.97828140 7.48610480 -0.20696876 -0.06011807 0.04178171 +C 10.09259940 9.26748660 11.67535540 0.05039599 -0.26315439 -0.03762036 +C 10.57321800 9.88404980 12.84863320 -0.04236642 0.02083450 -0.07175843 +C 9.14749120 11.39537760 10.90743080 0.01266425 0.43398450 0.22062908 +C 9.39374940 10.02866920 10.73840200 -0.13259814 0.14458828 -0.18690355 +C 10.33269920 11.24722120 13.01847780 -0.13662522 0.46043020 -0.06408986 +C 9.63545160 12.01268440 12.07285500 0.13780138 -0.93130882 -0.15903130 +C 10.32774800 7.80170560 11.42623940 -0.06133748 0.00328006 -0.06610163 +C 11.32433860 9.10378720 13.88773640 0.01712871 -0.18990324 -0.35894058 +C 8.35983220 12.19365900 9.89567440 0.07500679 -0.25883712 0.16653601 +H 9.99918420 10.60206300 7.74279760 -0.00109274 0.01510320 0.03184237 +H 10.30217780 10.49510280 6.00798160 0.01294943 0.03733240 -0.05090024 +H 11.64957100 8.42207880 6.36834860 0.01775492 -0.14137533 -0.18224151 +H 11.25847160 8.43222760 8.08200060 -0.01360018 0.03649071 -0.01663839 +H 9.04788620 8.34668520 5.88762360 0.00492087 -0.02859633 -0.04455533 +H 8.79481500 8.37749120 7.63622740 -0.02753822 -0.12292117 0.20511912 +H 12.86199780 10.63579820 6.63471540 0.01981636 0.08148364 -0.11223161 +H 12.46897160 10.61471920 8.36312920 -0.00967213 0.07392072 0.07174719 +H 13.54705060 9.38540720 7.68533460 0.11815819 -0.10341406 0.01507391 +H 7.56934440 10.34480720 7.23990360 -0.05646918 0.17717773 0.22333640 +H 9.02145500 9.54181820 9.83127320 0.02010683 -0.05911181 0.01855912 +H 10.70263940 11.74157500 13.91857460 0.04380808 0.01079904 0.08338583 +H 9.47394820 13.06721920 12.23722580 -0.06051928 0.42470917 0.07870254 +H 9.90612860 7.48059460 10.46296620 -0.00823005 0.04140986 0.00841071 +H 11.39839520 7.55639040 11.41881480 0.13559248 -0.00601693 0.00167578 +H 9.87493100 7.17928120 12.21146500 -0.04554283 -0.04487443 0.07848347 +H 10.72159720 8.27689920 14.28110840 -0.11085438 -0.14920669 0.08600284 +H 12.23540460 8.64763560 13.46786120 0.03636804 -0.00162755 0.00420072 +H 11.61629060 9.73438960 14.72138600 0.11800896 0.24739630 0.32215952 +H 8.52309320 11.81932520 8.88097260 0.02124839 -0.05800729 -0.21518473 +H 7.28204160 12.13645360 10.09784660 -0.14170151 -0.01554911 0.02864859 +H 8.63836860 13.25018180 9.90714940 0.06595426 0.19548416 0.02738657 +O 7.74059920 9.76635740 6.48267660 -0.07805375 -0.08418815 -0.24510778 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=0.1 energy=-133.83903656 stress="0.0003408825237552736 2.8100853186535275e-05 4.1476288654629706e-05 2.8100853186535275e-05 0.00024864839171169614 1.1356201160216058e-05 4.1476288654629706e-05 1.1356201160216058e-05 0.00028997097696259184" free_energy=-133.83903656 pbc="T T T" +C 12.24453620 10.92749080 9.73139080 -0.16799130 -0.00369234 -0.09982390 +C 13.54319060 10.12089880 9.72675860 0.00307976 0.50431419 0.46460675 +C 11.00577060 10.04869320 9.61454140 0.16988039 -0.01472026 -0.01083073 +C 14.78558260 11.01128500 9.83518200 -0.12405937 -0.35260484 -0.42833482 +C 7.03541240 8.70760760 9.81418240 0.02964484 0.12715963 0.20747571 +C 7.17918980 9.06809160 11.29196900 0.41755189 0.44663619 -0.44670996 +H 12.16279780 11.51329020 10.66055920 0.03045331 0.01364258 0.07857805 +H 12.24433240 11.65911140 8.90518360 0.00909478 0.00624628 -0.00291945 +H 13.59661420 9.51179200 8.82769200 0.05242963 -0.26972993 -0.44301596 +H 13.52611640 9.42232600 10.57435080 0.00334194 -0.14918802 0.11118552 +H 10.97526800 9.56771420 8.62248420 -0.01914405 -0.01376018 -0.07817997 +H 11.05474020 9.23900420 10.36622520 -0.02238074 -0.04711669 0.04388134 +H 14.85109340 11.69325020 8.97760200 0.00892611 0.10202243 -0.08094610 +H 14.76825340 11.61523120 10.73807860 -0.04199391 0.23953288 0.39188729 +H 15.70207060 10.41081180 9.84706000 0.13923956 -0.06731716 0.01929214 +H 9.08476600 10.46719320 9.28782480 -0.12043051 -0.06255816 -0.08269570 +H 6.00359900 8.39322400 9.60686900 -0.22022766 -0.05735764 -0.06052648 +H 7.70553580 7.87702640 9.57350260 0.12759339 -0.11679344 -0.06826094 +H 6.73862400 8.27139880 11.88812100 -0.13949820 -0.34557817 0.26273161 +H 6.59265560 9.98884540 11.48952700 -0.06930799 0.06421450 0.04421689 +H 6.77839020 10.50260020 9.02828640 -0.27501756 0.30547702 0.04897536 +H 8.95812620 9.92491360 11.19575940 0.20714088 0.44254430 -0.32989774 +O 9.82139440 10.83491660 9.82544560 0.08921802 0.12294380 0.08763274 +O 7.41018260 9.77988780 8.91703700 0.30557018 -0.33129698 -0.02303943 +O 8.52806640 9.21777720 11.71421680 -0.39311337 -0.54302000 0.39471777 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=0.1 energy=-133.77544249 stress="0.00036879764835475 -3.582677418631822e-05 -7.970282323570404e-07 -3.582677418631822e-05 0.0003145590651225161 0.00011668758461014738 -7.970282323570404e-07 0.00011668758461014738 0.0002582980456882223" free_energy=-133.77544249 pbc="T T T" +C 12.34890600 10.81166580 9.93985460 0.00172858 -0.16359142 0.04391763 +C 13.69030440 10.08042500 9.81477020 -0.25154065 -0.20105796 0.06529442 +C 11.15361740 9.87805780 9.79018520 0.04642488 0.50209980 -0.48591815 +C 14.88863920 11.00960600 9.92364480 0.03646610 -0.14383425 -0.00148651 +C 6.74362960 8.75647680 9.47718160 -0.14024189 0.48544677 -0.20032888 +C 6.43263400 9.83342800 10.51151320 0.20146143 -0.18309909 -0.09604520 +H 12.28696000 11.32622560 10.90955480 -0.00835318 0.05431850 0.10027543 +H 12.29594480 11.59315380 9.16540940 -0.02718055 0.09620182 -0.11792438 +H 13.71432400 9.54316000 8.85218460 0.03502385 0.00182287 -0.05488735 +H 13.74604520 9.29710200 10.59236080 0.02336276 0.03966936 -0.00144827 +H 11.22164780 9.32281540 8.83651100 -0.00167917 -0.03116006 0.01441550 +H 11.11357600 9.15553980 10.59899680 -0.06927529 -0.28329024 0.35751425 +H 14.86439740 11.77301060 9.14246680 -0.00805923 0.21449249 -0.19236124 +H 14.90808940 11.52286540 10.88994500 0.01494377 0.09432368 0.18661244 +H 15.82954020 10.45782680 9.81361600 0.10708317 -0.04671138 0.02212165 +H 9.91464560 11.32470160 9.22123880 0.07411978 0.51620338 -0.45902160 +H 5.83611540 8.55235940 8.88741780 -0.03846560 -0.03791410 -0.01740146 +H 7.03670220 7.83406520 9.99002040 0.10545049 -0.30350579 0.19174950 +H 5.55424760 9.53187380 11.08892820 -0.23436722 -0.07773928 0.15329335 +H 6.19158160 10.77947920 9.99680340 -0.01232286 0.10234488 -0.08626062 +H 8.52105820 9.48359120 9.02774120 0.05081488 0.02977395 0.03191959 +H 8.27910580 10.34111460 11.00631460 0.03112079 0.01814726 -0.03147664 +O 9.88708480 10.58761800 9.83685800 0.02231977 -0.65976824 0.53132864 +O 7.73891900 9.16226640 8.53194120 -0.02437880 -0.05102366 -0.05033021 +O 7.47986620 10.01302920 11.46556260 0.06554420 0.02785069 0.09644814 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=0.1 energy=-133.76457529 stress="0.00032625235146609377 -3.897145869524849e-05 5.070756179142968e-05 -3.897145869524849e-05 0.0003175686334418893 1.2285437038877556e-05 5.070756179142968e-05 1.2285437038877556e-05 0.00015918878523682925" free_energy=-133.76457529 pbc="T T T" +C 12.51224980 10.98273120 9.80377240 0.07348430 -0.42232555 -0.42786524 +C 13.73126580 10.04662100 9.78936100 -0.21943826 0.07404714 0.06448298 +C 11.19400660 10.24731100 9.58398460 0.09675148 0.19986672 0.20665445 +C 15.05214380 10.79162540 9.94175400 -0.23564902 0.11984950 0.09778739 +C 6.83477740 10.09872280 10.62294280 0.27820095 -0.19112061 0.14748936 +C 7.18130540 8.70230500 11.13657380 0.27971466 0.26939530 -0.50212608 +H 12.46640320 11.52935720 10.74449040 -0.01971543 0.20929044 0.37192557 +H 12.63294160 11.72885600 9.00147620 0.01724142 0.12813602 -0.07048016 +H 13.73656900 9.46686880 8.85376020 -0.00494264 -0.03423744 -0.09347353 +H 13.62206040 9.31039900 10.59995840 0.00862822 -0.07945588 0.08155024 +H 11.20921540 9.69411760 8.63520720 0.01517314 -0.09983213 -0.20828100 +H 11.01700340 9.51868000 10.38782360 -0.04591238 -0.01760498 0.04664768 +H 15.19357780 11.50533660 9.12340640 0.04823622 0.13008541 -0.15162015 +H 15.07775060 11.36154600 10.88143120 0.01858519 0.01975077 0.06103758 +H 15.90098580 10.10845000 9.94008660 0.25190680 -0.19963161 0.00549852 +H 10.20308380 11.84787260 8.98060860 0.08204409 0.31868341 -0.30004056 +H 7.17247420 10.86052880 11.34166060 0.04802818 0.14254108 0.13512026 +H 5.75467520 10.18625180 10.50661040 -0.38416877 0.03055013 -0.03372117 +H 6.65388280 8.48809500 12.06126080 -0.25063601 -0.10330569 0.44011327 +H 8.27093560 8.64677840 11.33737620 0.05474219 0.01721713 0.05445389 +H 8.34573460 10.53543280 9.43519340 0.30742545 0.07657082 0.05843989 +H 7.01984540 8.09127600 9.31603620 0.08749319 0.15462625 -0.27094688 +O 10.06026640 11.14087740 9.62228200 -0.09731759 -0.35747029 0.31583569 +O 7.39661600 10.31317680 9.33133260 -0.23663554 -0.06463878 -0.23650609 +O 6.80499340 7.71399920 10.18567660 -0.17323982 -0.32098715 0.20802410 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=0.1 energy=-133.51321083 stress="0.0003125515336442488 2.525856355324493e-05 1.0719585953903342e-05 2.525856355324493e-05 0.00020984066028383782 -5.86183812575578e-07 1.0719585953903342e-05 -5.86183812575578e-07 0.00029885737551264114" free_energy=-133.51321083 pbc="T T T" +C 12.58675140 10.96678320 9.87634100 -0.23895057 0.04817893 0.08870506 +C 13.82058020 10.07665820 9.79860500 -0.17770231 -0.14428129 0.00505611 +C 11.26158200 10.21103800 9.81458360 0.34947616 -0.10352477 -0.16036567 +C 15.11693240 10.86867220 9.86224960 0.08482668 -0.25432960 -0.12186680 +C 7.37044520 9.60491200 9.40450020 -0.15498543 -0.07540803 -0.09542888 +C 7.69266100 8.80152300 10.64959600 -0.06164402 0.37501054 0.10594818 +H 12.60010040 11.55728100 10.80549560 0.02966561 0.02962344 0.09139367 +H 12.60942640 11.69612260 9.05312000 0.03147642 0.13726721 -0.17338042 +H 13.78103240 9.48371460 8.87104380 0.04084479 -0.03355197 -0.08505157 +H 13.78338640 9.34514800 10.62103180 0.03882643 -0.05852832 0.08157897 +H 11.20455320 9.62193020 8.87685360 0.00716798 -0.01170586 -0.02837644 +H 11.19665040 9.49824240 10.64441320 -0.01103948 -0.13679791 0.15686011 +H 15.18353460 11.57695380 9.03244540 0.02583243 0.17970758 -0.20444155 +H 15.18082320 11.44052860 10.78776000 0.03553776 0.18497204 0.31240826 +H 15.99646740 10.21294880 9.81001920 0.04832136 -0.03383080 0.00518587 +H 10.17287320 11.74858040 9.27778580 0.01573099 0.16464624 -0.16134257 +H 8.07775900 9.36274200 8.59371360 0.05641058 -0.03145581 -0.05995228 +H 7.45527660 10.67641060 9.61784500 -0.02168854 0.06307127 0.03726407 +H 8.71629800 9.03116280 10.97581720 0.03499542 0.00262697 0.02738728 +H 7.63484720 7.72606680 10.42388540 -0.02446485 -0.32119970 -0.05251178 +H 5.92737880 8.49608040 8.64324960 -0.03444425 -0.49069973 -0.18239340 +H 5.92924740 9.20899140 11.35042320 -0.19967986 0.00882774 -0.09792399 +O 10.12373080 11.05428640 9.95225540 -0.21340485 0.04092763 0.19354803 +O 6.00210320 9.39425340 8.98501280 0.12548899 0.51598777 0.24300309 +O 6.82170500 9.14172400 11.73093700 0.21340253 -0.05553357 0.07469663 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=0.1 energy=-133.52594139 stress="0.00031934517290891685 7.954559962082303e-06 6.145670753255321e-06 7.954559962082303e-06 0.00032915399785117126 1.85280758779126e-05 6.145670753255321e-06 1.85280758779126e-05 0.0002842443798565757" free_energy=-133.52594139 pbc="T T T" +C 12.54780840 10.93506900 9.92595900 -0.03152933 -0.27258923 -0.33396092 +C 13.82544160 10.11105300 9.78211820 0.15806723 0.01218872 0.07335242 +C 11.29019700 10.07627520 9.84349020 0.08371136 0.16523090 0.11322083 +C 15.09670620 10.96096840 9.84957560 -0.13532502 -0.15615372 -0.13351582 +C 7.59552960 8.59198660 9.89781320 -0.44737847 -0.37344764 0.31328647 +C 7.19118560 9.48423540 11.05447560 -0.03727159 0.12910422 -0.02408815 +H 12.54752320 11.46510820 10.87923600 -0.00374858 0.17596415 0.34600356 +H 12.51592920 11.70196620 9.13505280 -0.01027924 0.09945806 -0.07050215 +H 13.80710040 9.55044420 8.83343860 -0.02428739 -0.00947901 -0.06914104 +H 13.85347320 9.34867260 10.57957980 -0.00727160 -0.01499491 0.02372023 +H 11.21615440 9.59557980 8.85411740 0.00255313 -0.07210221 -0.16231719 +H 11.33973900 9.27384680 10.59103380 0.01768347 -0.12420951 0.08813927 +H 15.12361460 11.69340340 9.03274940 0.00272306 0.09272641 -0.08522701 +H 15.14933060 11.51388480 10.79189840 0.01680838 0.11569878 0.19860422 +H 15.99977980 10.34336260 9.77114220 0.08076844 -0.06109769 -0.00418706 +H 9.95020980 11.48720860 9.49468700 -0.00436082 0.04749215 -0.03805559 +H 8.02938220 7.64757020 10.27879540 0.03994303 0.02325245 -0.03188144 +H 8.33136020 9.09909840 9.28561960 0.32003258 0.22696470 -0.29445638 +H 8.07933300 9.76971380 11.62766520 0.16527118 0.04212995 0.08238063 +H 6.50162380 8.94832600 11.73543460 -0.07897038 -0.11283494 0.03279136 +H 5.85311640 7.74178700 9.49495820 -0.08885245 -0.11064363 0.11439997 +H 6.00647520 10.43535560 9.85422700 -0.02860588 -0.00452452 -0.02600988 +O 10.09215060 10.78989400 10.15716460 -0.10634520 -0.00818576 0.07882931 +O 6.47017660 8.33055200 9.03150780 0.13584028 0.13650284 -0.16544433 +O 6.58985140 10.69339700 10.59417900 -0.01917620 0.05354945 -0.02594133 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=0.1 energy=-133.70681394 stress="0.0003797458170973706 3.8969461412328205e-05 -6.178613438421733e-06 3.8969461412328205e-05 0.0003004731274630768 -4.0583078766642806e-05 -6.178613438421733e-06 -4.0583078766642806e-05 0.0002741885409491553" free_energy=-133.70681394 pbc="T T T" +C 12.64772680 11.14328600 9.91084840 0.22734842 0.11414585 0.05133014 +C 13.78414640 10.13173480 9.78576380 0.16021162 -0.02162158 0.13700647 +C 11.27809720 10.50995900 9.79730800 -0.07096456 0.18331336 0.40173397 +C 15.17591060 10.77100180 9.82600580 -0.17515418 -0.05935305 -0.12954793 +C 6.55674860 8.28149220 10.19956620 0.28652987 -0.05148751 -0.16442065 +C 7.94454320 8.88565120 10.02868680 -0.31563461 -0.01624197 -0.24319524 +H 12.72658580 11.67277280 10.87612160 -0.05475493 -0.01265890 0.01628372 +H 12.75169560 11.91526040 9.13235000 -0.03161737 0.05444033 -0.07182415 +H 13.67170700 9.56729400 8.84968460 -0.01755018 -0.07483060 -0.16980369 +H 13.70313440 9.38487480 10.59465280 -0.01620098 -0.00783162 0.02862186 +H 11.17588640 10.03181020 8.81761320 -0.06025436 -0.18126234 -0.38477539 +H 11.18228020 9.71338340 10.56436620 -0.01339861 -0.06648455 0.02485051 +H 15.30026640 11.48536500 8.99946700 0.01118807 0.06044692 -0.03436132 +H 15.33419020 11.31772680 10.76268440 0.02294885 0.07997515 0.13900947 +H 15.97163940 10.02010580 9.73445280 0.04028356 -0.06517071 0.01355498 +H 9.41958760 11.12817760 9.71393400 -0.27105442 -0.09925918 -0.07523041 +H 6.62721900 7.31710820 10.72388940 -0.01910555 -0.14781015 0.10526125 +H 6.10136620 8.10346840 9.21521140 -0.01873263 0.01957070 -0.04260140 +H 8.58058840 8.23557060 9.41610860 0.07432948 -0.11256385 -0.06579523 +H 8.42777080 9.01154600 11.00677140 0.13329795 0.05144252 0.29117848 +H 5.92957020 9.22276780 11.80930700 0.00975234 0.01803394 0.10237277 +H 7.07538000 10.59857080 9.71546200 0.00076998 -0.00045888 -0.00022935 +O 10.27711000 11.51103540 9.98566060 0.25982749 0.08085169 0.05626295 +O 5.68649700 9.19572900 10.86809780 -0.18345372 0.14476696 0.02307644 +O 7.85896520 10.14203320 9.34594440 0.02138846 0.11004748 -0.00875824 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=0.1 energy=-133.5056627 stress="0.0003407149954088258 -2.0517301009913728e-05 1.7729718204111745e-05 -2.0517301009913728e-05 0.0003174646124507973 7.75236752225114e-05 1.7729718204111745e-05 7.75236752225114e-05 0.00018527222663615092" free_energy=-133.5056627 pbc="T T T" +C 12.76405120 11.06769300 9.73528260 -0.00358645 -0.51169930 0.32521470 +C 13.96288140 10.10921260 9.73897740 -0.20824600 0.13983063 -0.07183776 +C 11.42405900 10.33854060 9.64904820 0.19599257 0.14503443 -0.25024675 +C 15.29983520 10.82859060 9.85141420 0.01097482 -0.04693656 -0.00392411 +C 7.25736860 8.42532280 9.93418580 -0.03241737 0.00837436 0.15693903 +C 7.33308640 9.65983080 10.81991540 -0.08212710 0.10315129 -0.52438089 +H 12.77058220 11.66210380 10.65679800 -0.00622700 0.14322422 0.17269411 +H 12.85638260 11.76910980 8.90592200 0.02411818 0.29507554 -0.37052149 +H 13.94162820 9.50154040 8.82426340 0.02031401 -0.09648617 -0.16762910 +H 13.85035260 9.39931660 10.56990420 -0.00957316 -0.08774137 0.14966909 +H 11.35587060 9.78398520 8.69368960 0.00289646 -0.05109356 -0.03748667 +H 11.33820260 9.60394000 10.45571900 0.01671687 -0.15440527 0.18871927 +H 15.45419580 11.51505140 9.00946240 0.02312493 0.07932261 -0.09873519 +H 15.34849000 11.42036960 10.77304340 0.02458130 0.09335514 0.12864696 +H 16.13838940 10.12087460 9.86474120 0.07457536 -0.04780094 -0.00717013 +H 10.27020740 11.83582560 9.07832600 0.01873174 0.03621836 -0.05841753 +H 8.01481580 7.68250900 10.24309740 0.03852341 -0.03761858 0.00948240 +H 7.44840760 8.70003440 8.88820740 -0.02648856 0.01722531 -0.05290250 +H 8.32167800 10.13024940 10.72353540 0.05601961 0.04228262 0.00874435 +H 7.18271780 9.37163100 11.86873380 -0.06719252 -0.08747357 0.37166923 +H 5.77788040 7.47333380 10.81382680 -0.11281920 -0.33662226 0.75355493 +H 5.55072760 10.15172140 10.23995840 -0.53254978 -0.31596122 -0.11342737 +O 10.29691260 11.19996160 9.81289060 -0.17589356 0.04999149 0.10842795 +O 5.93251280 7.85406320 9.94838320 0.16085078 0.33695320 -0.79336513 +O 6.36539980 10.63656920 10.41645620 0.58970067 0.28379960 0.17628260 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=0.1 energy=-133.85081146 stress="0.000311301690166318 6.055162629420888e-06 1.5200228042174162e-05 6.055162629420888e-06 0.00026991121602066014 4.669430887254151e-05 1.5200228042174162e-05 4.669430887254151e-05 0.00036579074515977357" free_energy=-133.85081146 pbc="T T T" +C 12.26055920 10.89631300 9.97650060 0.14583214 -0.10725395 -0.05764608 +C 13.53210380 10.04379460 9.89661620 0.01045556 0.27623252 0.28460873 +C 11.00747380 10.05151480 10.13582600 0.13067776 -0.08086267 -0.10171604 +C 14.81035060 10.87906580 9.79219580 -0.25943997 0.10441209 -0.01235810 +C 7.21126920 8.93488660 9.14435040 -0.35631125 -0.26983346 0.21040215 +C 6.80559520 9.28995280 10.57194040 0.07645132 0.01324008 -0.01942626 +H 12.32713100 11.59483180 10.82292180 0.00720656 0.06935226 0.10854266 +H 12.16938040 11.51579620 9.07160320 -0.02892694 0.04945205 -0.09835417 +H 13.46136680 9.36602560 9.04101100 -0.01164552 -0.18872033 -0.25807603 +H 13.59002220 9.40096920 10.79038880 0.00573909 -0.05060623 0.04802411 +H 10.91715600 9.34270980 9.29400100 0.00760651 -0.03930612 -0.02942995 +H 11.07594340 9.45117840 11.05572260 0.01434408 -0.08183328 0.11906251 +H 14.78543660 11.52208520 8.89906980 0.02223579 0.01339033 -0.02099923 +H 14.92564640 11.53712300 10.66720000 0.00140119 -0.00181169 0.01205338 +H 15.69995220 10.24723060 9.72684040 0.18245037 -0.12178379 -0.01152084 +H 9.26604620 10.68136960 9.42944540 0.04445770 -0.00597928 0.02871261 +H 6.31701480 8.62159700 8.57181580 0.01486163 0.01324228 0.00502735 +H 7.91570640 8.09622120 9.16220340 0.10676980 -0.11666283 -0.00060974 +H 6.11839640 8.51248460 10.94025680 -0.04038838 -0.06636139 0.00249744 +H 6.22865960 10.23839160 10.54967640 -0.04894085 0.09291777 -0.00065356 +H 7.25291160 10.70781600 8.28859620 -0.12705551 0.13859608 -0.03137187 +H 8.55482140 9.98634700 11.16538080 0.20950819 0.19412883 -0.09189365 +O 9.82943040 10.86101400 10.22110240 -0.23909015 0.15994166 -0.01799633 +O 7.88699400 9.99097320 8.45039440 0.34124578 0.21564224 -0.17344771 +O 7.87655580 9.35235600 11.49475740 -0.20944491 -0.20953317 0.10656858 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=0.1 energy=-133.53798322 stress="0.00030182632409062304 -1.1924615396310245e-05 3.091837651161412e-05 -1.1924615396310245e-05 0.00023618789282485578 -3.206280714191782e-05 3.091837651161412e-05 -3.206280714191782e-05 0.0002897253486124518" free_energy=-133.53798322 pbc="T T T" +C 12.60276780 11.06565100 9.74975840 -0.20672589 -0.42323267 0.13179276 +C 13.79026980 10.11011860 9.79004800 0.13537144 -0.00431236 0.08809724 +C 11.27182920 10.33532440 9.57476960 0.15610288 0.06453971 0.03494852 +C 15.12783020 10.83015080 9.89685440 0.12776341 0.10276558 -0.00929678 +C 6.90376140 9.71833600 9.53646680 0.11808679 -0.08806177 0.14093417 +C 7.73554920 9.36074500 10.75822820 -0.36025035 -0.52332815 -0.25533899 +H 12.56330080 11.65380280 10.67308280 -0.01188672 0.16914966 0.17745905 +H 12.73418660 11.77357980 8.92388220 0.03140219 0.20732424 -0.24881438 +H 13.78874880 9.48524500 8.88890180 -0.02945896 -0.12816779 -0.21581069 +H 13.68386060 9.41272120 10.63600580 -0.06887125 -0.02613431 0.07204951 +H 11.31182660 9.69512300 8.67451680 0.00476262 -0.06571675 -0.08199108 +H 11.07179080 9.67760700 10.43510460 0.04019176 -0.01304705 0.01106902 +H 15.27597680 11.52277500 9.05648240 -0.00765607 0.04593519 -0.08348886 +H 15.19375680 11.42438120 10.81731480 -0.02905663 0.06126586 0.11471482 +H 15.97708120 10.13508600 9.89793280 0.02797209 -0.10499601 -0.00152273 +H 10.30496560 11.85984780 8.80254240 0.02354093 0.10134041 -0.10983614 +H 7.55845600 10.02215020 8.71066980 0.15930484 0.07889443 -0.18123842 +H 6.23219020 10.54671340 9.77295800 -0.15338363 0.20931567 0.06507737 +H 8.32983280 10.21158200 11.06782600 0.27999914 0.42237484 0.16812445 +H 8.43304000 8.53755520 10.48837180 0.04450102 0.01421539 0.00365711 +H 6.58483000 7.93064060 8.76956440 0.08725904 -0.09734391 -0.05236888 +H 6.21046760 8.40648540 11.48507200 -0.18664287 -0.15560760 -0.13463761 +O 10.14872880 11.21811360 9.51394700 -0.19964097 0.01157273 0.09711251 +O 6.03944660 8.63529200 9.15653240 -0.16876678 -0.04764217 0.03819366 +O 6.90935760 8.97167940 11.85327680 0.18608198 0.18889683 0.23111436 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=0.1 energy=-133.6249947 stress="0.00038820325544972533 -1.3521730200496009e-05 -3.703267119849362e-05 -1.3521730200496009e-05 0.0002426536718566503 2.8796912525762903e-05 -3.703267119849362e-05 2.8796912525762903e-05 0.000255777593231499" free_energy=-133.6249947 pbc="T T T" +C 12.54657520 10.93537920 10.05732820 -0.11948331 -0.12206802 -0.05297372 +C 13.78959460 10.07534000 9.83313200 0.06700017 0.17281175 0.13659163 +C 11.25482380 10.12459140 10.08009460 0.08440238 0.05311657 -0.02433273 +C 15.07757660 10.90117600 9.77841480 -0.09839293 -0.29111919 -0.42827818 +C 6.11437960 9.07836760 10.32481080 0.03442624 0.08424294 0.21714707 +C 6.86067680 9.16727400 9.00735740 -0.11661096 -0.25788744 0.03319178 +H 12.63295460 11.49176720 10.99913880 0.02308014 0.08403983 0.16755400 +H 12.47798240 11.68868500 9.25580180 -0.00160825 0.09061252 -0.10714271 +H 13.67293180 9.50540660 8.90272540 0.00188570 -0.09994830 -0.17600895 +H 13.86408760 9.33142080 10.64103460 0.00987170 -0.07745804 0.06856814 +H 11.15031220 9.55237000 9.13917280 -0.02700980 -0.01454166 -0.04631108 +H 11.27156300 9.39888380 10.90673320 -0.03355236 -0.00419646 0.03555459 +H 15.03706860 11.63709620 8.96051860 0.00000598 0.01919433 -0.00568456 +H 15.23963900 11.44591240 10.70488520 0.05556809 0.21664263 0.38687065 +H 15.95528440 10.26150820 9.60264540 0.00508323 0.00710553 0.01760931 +H 10.07722300 11.63537440 9.65284420 0.01085772 0.67319295 -0.63725678 +H 5.33517180 8.30013780 10.26166500 -0.10781011 -0.11151213 -0.03063483 +H 5.62234000 10.03830280 10.54234960 0.00623131 0.01960656 -0.01704538 +H 6.13161480 9.26968500 8.19093780 -0.10461681 0.00368550 -0.10117842 +H 7.39925360 8.21065760 8.83825440 0.04408547 -0.08550748 -0.02056559 +H 7.35321320 7.94960880 11.35445800 0.10688383 -0.24241785 -0.02693461 +H 8.38839900 10.24638220 9.63864700 0.16744426 -0.01886661 0.19790398 +O 10.08868620 10.93598460 10.30592000 -0.00502408 -0.69934233 0.65535981 +O 6.98597740 8.84156580 11.44456960 -0.10287190 0.25413838 -0.03341776 +O 7.72880920 10.26837000 8.91512380 0.10015428 0.34647600 -0.20858566 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=0.1 energy=-158.50131477 stress="0.00040090091295882176 -5.2639620941346845e-05 -3.2883640490080986e-06 -5.2639620941346845e-05 0.00026170687086335995 7.286858919568127e-05 -3.2883640490080986e-06 7.286858919568127e-05 0.00024117187517507435" free_energy=-158.50131477 pbc="T T T" +C 10.34382340 10.26392000 12.47110540 -0.20374375 -0.06107512 -0.12876540 +C 11.49106100 9.25439880 12.44256420 0.00053408 0.34874451 0.28445046 +C 8.96630540 9.61580080 12.30789440 0.15000984 0.27368620 -0.31887447 +C 12.85797600 9.92459620 12.39434540 0.18350834 -0.11529966 -0.05650917 +C 10.15733080 11.27191220 8.58478520 -0.01597069 -0.26181495 -0.10983136 +C 11.03347340 10.48664920 7.61817040 -0.21376766 0.22728013 0.03434158 +C 8.50253680 9.59984020 8.40167180 -0.10049610 0.03244645 0.05573262 +C 9.38860540 8.82495200 7.44402780 0.13933095 0.66764691 -0.09472127 +H 10.35782220 10.85798500 13.39406320 0.04799094 0.06487851 0.14522813 +H 10.48394920 10.98864480 11.64983920 0.00201622 0.01076794 -0.05303524 +H 11.37620300 8.60398020 11.57424400 -0.05006935 -0.24364141 -0.32988642 +H 11.43154680 8.60757100 13.32728360 -0.03156835 -0.15208353 0.13299416 +H 9.01450980 8.87138820 11.49069420 -0.01876925 -0.06717628 -0.05873781 +H 8.68137080 9.07626620 13.21119560 -0.10079349 -0.14870231 0.29743899 +H 12.95899100 10.54789900 11.49688380 -0.00197201 0.07735431 -0.13402646 +H 13.03054720 10.57596340 13.25881160 -0.02753591 0.07415413 0.15930568 +H 13.67203820 9.18451880 12.37062660 -0.00181190 -0.00949779 0.00819734 +H 8.07873300 11.00247200 11.23276220 0.12858497 0.26944607 -0.54916856 +H 10.29415900 12.34913800 8.46474260 0.02501498 0.23312720 -0.05178447 +H 10.42856060 10.99237180 9.61677080 0.03097329 -0.04495945 0.14772121 +H 8.66021200 9.22512540 9.42801680 0.03279717 -0.06484474 0.11848135 +H 7.44006160 9.48283300 8.14971060 -0.05548215 -0.03098521 -0.03591253 +H 10.85555640 10.83527900 6.58371820 -0.03779731 0.01143866 -0.10931257 +H 12.08986440 10.63214960 7.85848620 0.23922640 -0.00347116 0.05307507 +H 9.24168460 7.75686140 7.55984980 -0.04011564 -0.49361842 0.04862141 +H 9.15674300 9.11603300 6.39983380 -0.00150629 -0.02322483 -0.02767388 +O 7.91065440 10.55686320 12.06931880 -0.08059443 -0.31922590 0.61473898 +O 10.77184020 9.09138460 7.71890340 -0.03081324 -0.27639060 0.01001296 +O 8.76656080 11.00844540 8.35980260 0.03282036 0.02504033 -0.05210033 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=0.1 energy=-158.69698261 stress="0.00037364585291544403 2.3207897005408607e-05 -1.635709800016575e-05 2.3207897005408607e-05 0.0003495632271305703 4.760121263155059e-05 -1.635709800016575e-05 4.760121263155059e-05 0.00024948100902908896" free_energy=-158.69698261 pbc="T T T" +C 10.42511300 10.18749220 12.30747700 -0.18565362 -0.11457280 -0.05170591 +C 11.55346660 9.18125880 12.50060360 0.09554972 0.00369564 0.08757384 +C 9.07295580 9.54985760 11.97423160 0.16557471 0.02707616 0.03533621 +C 12.93408920 9.83849960 12.53077520 -0.20410191 -0.04613575 0.07279643 +C 8.32574720 10.51765580 7.97328660 -0.11904979 0.21467846 0.13169028 +C 8.81163160 9.10881560 7.71276880 0.17709793 0.13890085 -0.24735871 +C 10.52648300 11.16472240 8.54886020 -0.15208293 -0.32049208 0.43467089 +C 10.99528300 9.74402260 8.28453260 0.03841953 0.01575863 -0.04533921 +H 10.31458580 10.82887600 13.19054040 -0.00279597 0.09333728 0.16401995 +H 10.68296420 10.86452780 11.48280100 0.07768369 0.11298347 -0.19271198 +H 11.52132780 8.44360300 11.68250780 0.00994412 -0.06952525 -0.07562054 +H 11.39062120 8.60860920 13.42862160 -0.00628799 -0.02929814 0.02098274 +H 9.22160460 8.77706480 11.19491440 0.01935562 -0.08582028 -0.08443578 +H 8.65711660 9.04077340 12.85280780 -0.04385397 -0.08840551 0.12620757 +H 13.11993340 10.38323080 11.59965700 0.05364690 0.11692065 -0.20273582 +H 13.01717980 10.56095360 13.35202560 -0.00394341 0.07818012 0.11193413 +H 13.73384000 9.10304620 12.64951820 0.16196583 -0.16179468 0.04171844 +H 8.42413920 10.88638340 10.72760860 0.06642248 0.08170412 -0.17573089 +H 7.30396940 10.52159800 8.37976200 -0.02266976 -0.03504697 -0.00356953 +H 8.34255600 11.11650900 7.04452920 0.01536927 -0.02422208 -0.08026444 +H 10.64199400 11.77528820 7.65001240 0.02231993 0.23911375 -0.35307884 +H 11.09435440 11.61607740 9.37241600 0.04915257 0.07295977 0.03809294 +H 8.70164740 8.49948540 8.62105200 -0.01281559 -0.15748594 0.22987981 +H 8.23856760 8.64812320 6.89935600 -0.05692630 -0.07331396 -0.07612132 +H 12.02264140 9.73840080 7.89728360 0.08232245 0.01466758 -0.02613467 +H 10.96792800 9.14884580 9.21744980 -0.01460130 0.01481708 0.08784343 +O 8.09760760 10.49713420 11.56420860 -0.16958509 0.04270350 0.11956931 +O 10.18346820 9.11911080 7.28988940 -0.11795094 -0.07098019 -0.03382614 +O 9.14519880 11.17102280 8.96130420 0.07749383 0.00959658 -0.05368218 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=0.1 energy=-158.48843415 stress="0.0003857277855492722 1.2908876419425532e-05 -3.221953143606875e-05 1.2908876419425532e-05 0.0003625185528609107 5.946984793251079e-05 -3.221953143606875e-05 5.946984793251079e-05 0.00024945855207925404" free_energy=-158.48843415 pbc="T T T" +C 10.36576640 10.33820980 12.49584620 -0.02308546 -0.33040111 -0.20513624 +C 11.52268500 9.32997740 12.54962560 -0.39151191 -0.12276427 0.09771218 +C 8.99081360 9.69015260 12.67000780 0.25540319 -0.01051855 -0.15192276 +C 12.88350360 9.97325760 12.34191160 0.03735960 -0.15070541 -0.03015644 +C 9.05232960 11.13868280 7.45463460 0.20732950 -0.32987879 0.29567198 +C 10.34602020 10.68865680 6.79998720 0.03933266 -0.01432411 -0.07483071 +C 9.17602140 9.30565100 8.92063420 -0.00174757 0.22432184 0.11595958 +C 10.46943820 8.86818280 8.27872040 0.36291721 -0.09849990 -0.17301416 +H 10.49748120 11.10995540 13.25748860 0.03870724 0.23367499 0.23738673 +H 10.39325840 10.85509940 11.52233500 0.00815885 0.07681963 -0.09180152 +H 11.35069480 8.54684460 11.78607620 0.03985441 0.06056417 0.01788136 +H 11.49468100 8.80328800 13.52170740 0.03286524 0.02691068 -0.02973852 +H 8.88801180 8.83580260 11.97253640 -0.01163075 -0.01175977 -0.04890855 +H 8.89874160 9.27958140 13.67991600 -0.06492160 -0.05655645 0.23248215 +H 12.93394960 10.47547360 11.37100000 0.01882395 0.11026008 -0.20444518 +H 13.08835860 10.72137240 13.11307800 0.05389716 0.15594459 0.16418527 +H 13.68827340 9.22779860 12.37250460 0.08147618 -0.04506570 0.01586918 +H 7.89030640 10.91081200 11.60511960 -0.00855993 0.15025893 -0.44072858 +H 8.38555680 11.61685580 6.73649180 -0.21109276 0.08644807 -0.18966351 +H 9.28346840 11.85104380 8.26804560 -0.00272518 0.10157553 0.07141973 +H 9.40028440 9.96136980 9.78495940 0.03300644 0.00470881 0.04971187 +H 8.59439780 8.44857700 9.26796180 -0.12066355 -0.21480110 0.09653473 +H 10.11853080 10.03106620 5.93869200 -0.02590512 -0.03043753 -0.04978404 +H 10.93088100 11.54680180 6.44325660 0.03236893 0.07116923 -0.01640622 +H 11.14593000 8.40647900 9.01458860 -0.02339590 0.00865317 0.02140816 +H 10.26645580 8.13023100 7.47568660 -0.02832035 0.01246492 0.00014838 +O 7.90419480 10.60402060 12.51960720 -0.06630426 -0.08250293 0.45290259 +O 11.17925720 9.98988600 7.73088500 -0.06816530 -0.03896119 0.11157313 +O 8.34994980 10.00742960 7.99808360 -0.19347092 0.21340217 -0.27431061 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=0.1 energy=-158.52334126 stress="0.00040156286245067647 3.558819874149046e-05 4.926021199871949e-05 3.558819874149046e-05 0.00021109006061462062 1.940952052119721e-05 4.926021199871949e-05 1.940952052119721e-05 0.00034006837506338433" free_energy=-158.52334126 pbc="T T T" +C 10.32597820 10.29361280 12.39507820 -0.21795927 0.06913047 0.04027758 +C 11.47304280 9.29483060 12.47149280 0.17250952 0.18959822 -0.30967957 +C 8.95228180 9.64911820 12.54692560 0.03235407 0.17965639 -0.00955835 +C 12.84435260 9.95563220 12.30154340 -0.37612763 0.16926287 0.03680316 +C 9.27622780 9.08471620 8.84968000 -0.10431048 0.25386041 -0.15736740 +C 8.75026660 9.27187900 7.43023060 -0.12951504 -0.23114624 0.30111962 +C 10.85677940 10.77986320 8.47946620 0.12182023 -0.19836501 -0.36436902 +C 10.33333100 10.95328720 7.05676220 -0.20460831 0.21640878 0.38496061 +H 10.43563980 11.07447780 13.16156480 0.03949117 0.07663335 0.10485658 +H 10.36027840 10.81166740 11.42356460 0.04296851 0.03193570 -0.12943354 +H 11.33807640 8.54197400 11.68093060 -0.00825207 -0.09373142 -0.06020407 +H 11.43374820 8.76330920 13.42467300 -0.00365526 -0.18446491 0.32612880 +H 8.85298200 8.81642440 11.83509340 -0.02930601 -0.18285603 -0.17760734 +H 8.83567280 9.22503980 13.54995380 -0.02641178 -0.05324817 0.19253218 +H 12.90690680 10.47787360 11.33688320 0.00464173 0.02461042 -0.08526121 +H 13.02481520 10.69928040 13.09070180 0.02265614 0.04462241 0.05457964 +H 13.64960920 9.22518180 12.33819780 0.28929025 -0.26158003 0.01551930 +H 7.94919500 11.00186160 11.53314860 0.02018232 0.09041225 -0.17759287 +H 9.19486020 8.04382160 9.17290520 0.00439377 -0.22153426 0.04669478 +H 8.68149360 9.71655380 9.54058920 -0.00839974 0.02810042 0.02914027 +H 10.34600460 11.48146920 9.15307160 -0.16611864 0.22425356 0.17613179 +H 11.93851380 10.96528660 8.52507500 0.06464591 0.02223501 0.01149044 +H 9.26594120 8.56834940 6.75643840 0.11403256 -0.12159038 -0.16364541 +H 7.66886920 9.06975580 7.38688980 0.00620601 0.02951757 0.00146962 +H 10.40619980 12.00428900 6.74768000 0.01668060 0.06193813 -0.06032055 +H 10.91176280 10.32940120 6.36233500 0.14572405 -0.19080885 -0.18329451 +O 7.86236180 10.57264780 12.39900320 0.03843328 -0.09385524 0.20367732 +O 8.94252880 10.60889120 6.98997460 0.09124729 0.23161855 -0.12230498 +O 10.65783620 9.43937680 8.93404680 0.04738683 -0.11061396 0.07525715 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=0.1 energy=-158.68830794 stress="0.00035152797930528885 6.8136807504712285e-06 1.5154714957628224e-05 6.8136807504712285e-06 0.0003246295965424189 5.628836348577432e-05 1.5154714957628224e-05 5.628836348577432e-05 0.0002975866729112117" free_energy=-158.68830794 pbc="T T T" +C 10.55342980 9.97003780 12.33837840 -0.26579021 0.03933899 0.07607491 +C 11.75002280 9.16046120 12.82128220 0.04151096 0.05611801 0.01598714 +C 9.23564700 9.18802760 12.34439260 0.22915387 -0.05515085 0.06334621 +C 13.06191920 9.94044040 12.74909120 -0.11160435 -0.03030188 0.17780567 +C 9.41818220 11.51882520 8.58373180 0.00752094 0.05108984 -0.05790861 +C 9.36216580 11.45947020 7.06876500 0.00635864 -0.32710122 0.12327182 +C 9.68349940 9.17714080 8.66391780 -0.03799114 -0.10129703 -0.02618349 +C 9.62341020 9.12260860 7.15045100 0.01127507 0.01125737 -0.09758252 +H 10.42325660 10.87673080 12.95342940 0.02487141 0.00319390 0.03032774 +H 10.73855240 10.32325800 11.31509680 0.06438524 0.07174190 -0.20906058 +H 11.83502820 8.24386120 12.21838160 0.01319380 -0.11790838 -0.07415415 +H 11.57027480 8.82558940 13.85437200 0.00475532 -0.02898863 0.10436413 +H 9.36974700 8.25038040 11.76584180 -0.01202151 -0.03993423 -0.04480021 +H 8.98926820 8.88423200 13.37322160 -0.05254368 0.00391157 0.06108614 +H 13.27943360 10.24928660 11.72193800 0.04799790 0.05834496 -0.21347278 +H 13.01263380 10.85161860 13.36293860 -0.00104378 0.04560228 0.02905489 +H 13.90966820 9.34452080 13.10771260 0.09500077 -0.06826205 0.02945897 +H 8.30727620 10.14745960 10.93001360 0.06585507 0.09540260 -0.38339156 +H 8.77948060 12.31470980 8.97868600 -0.10962791 0.15382102 0.03894265 +H 10.45180420 11.69297800 8.92041320 0.22161048 0.04069833 0.04655379 +H 10.73239900 9.26016860 8.99506480 0.14730076 0.03814950 0.06162671 +H 9.24287960 8.27511680 9.11407660 -0.05059787 0.03787208 0.01135146 +H 8.31190800 11.37127940 6.74472100 -0.17477159 0.01017734 -0.07564467 +H 9.80191680 12.35292280 6.62392060 0.12837904 0.22466488 -0.12617167 +H 10.25657980 8.31534180 6.75350720 0.01185132 -0.00936567 0.03090696 +H 8.58075780 8.94910400 6.82492040 -0.09138465 -0.02203622 -0.01899825 +O 8.12590200 9.93400740 11.86342000 -0.12248314 -0.01806595 0.35365301 +O 10.11173500 10.33921940 6.57804460 0.04948989 0.10207810 -0.02790371 +O 8.93288200 10.29969280 9.15072540 -0.14065065 -0.22505053 0.10146000 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=0.1 energy=-158.67732036 stress="0.000409702820199834 6.356590071146294e-06 3.33086810200445e-05 6.356590071146294e-06 0.00030437238545928983 -3.41680806530965e-06 3.33086810200445e-05 -3.41680806530965e-06 0.00023474099242080265" free_energy=-158.67732036 pbc="T T T" +C 10.45514500 10.37065980 12.27109320 -0.05209905 -0.35490322 -0.10071245 +C 11.55043520 9.40218740 12.72391160 0.02879537 0.20305852 -0.10273838 +C 9.04264100 9.79176280 12.41137680 0.18741590 0.17094291 -0.67379595 +C 12.95889440 9.97319060 12.54600220 -0.22692770 -0.16677643 -0.00961122 +C 9.92208100 10.95517600 6.99828980 0.14966807 -0.11239169 0.21214945 +C 9.65546840 11.27330880 8.46377380 0.19114713 -0.05474634 -0.18912102 +C 9.69066360 8.66693320 7.45582700 -0.04667453 -0.17661222 -0.21408479 +C 9.42817660 8.97191380 8.91306800 -0.05908475 -0.12587401 0.03997463 +H 10.51550520 11.30676500 12.83118360 0.02746335 0.28686828 0.16902220 +H 10.62752600 10.63361700 11.21339480 -0.02115579 0.00209847 -0.02924726 +H 11.45714480 8.46326980 12.15632860 0.00518405 -0.09278108 -0.06764504 +H 11.39001140 9.13257940 13.77485140 -0.02570064 -0.04792677 0.22622186 +H 9.02566360 8.77006020 11.98218700 -0.00107574 -0.07145038 -0.00320154 +H 8.77480500 9.70009300 13.45978300 -0.15068734 -0.01623885 0.48052341 +H 13.15197820 10.20747200 11.49364700 0.03912088 0.06853531 -0.19441088 +H 13.08934240 10.89516040 13.12065820 0.02525571 0.17519619 0.11760093 +H 13.72369940 9.26109460 12.86914860 0.15644259 -0.11718562 0.08219793 +H 8.20291720 10.59682020 10.84238320 0.12775798 -0.03934092 -0.54773437 +H 10.62414820 11.67950300 6.56264860 0.03506059 0.00616599 -0.01371008 +H 8.97689320 10.98583360 6.43230620 -0.16159673 -0.01038521 -0.10714699 +H 8.73227080 8.61192820 6.90060820 -0.03504344 -0.01030336 0.02467193 +H 10.21935080 7.70917240 7.33650580 -0.01634010 -0.01769916 0.05287924 +H 10.61553280 11.33711980 9.01195620 0.01907758 -0.01331377 0.01625794 +H 9.12362800 12.22244520 8.57193900 -0.12363946 0.16478581 0.03739032 +H 8.72633580 8.24966920 9.35312240 -0.03241494 -0.01079783 0.01157610 +H 10.37532180 8.93964900 9.47767780 0.13483546 0.00413770 0.08916950 +O 8.04001000 10.60735740 11.79923340 -0.10791438 -0.00323243 0.70379231 +O 8.82591300 10.26445880 9.05418820 -0.15393651 0.08828605 0.07064294 +O 10.52785120 9.65985180 6.86898020 0.08706643 0.27188405 -0.08091073 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=0.1 energy=-158.69890977 stress="0.000346636352565606 -2.1143018541292647e-05 1.6368732173176398e-06 -2.1143018541292647e-05 0.0003889352783645363 2.3438115069516813e-05 1.6368732173176398e-06 2.3438115069516813e-05 0.000183167240234392" free_energy=-158.69890977 pbc="T T T" +C 10.64432720 10.22930280 12.27238800 -0.05870622 -0.10166430 -0.06421402 +C 11.72426760 9.17045800 12.49285540 -0.02212140 0.05327082 -0.04076571 +C 9.25539680 9.64410240 12.00228880 0.01990070 0.41726638 0.14598240 +C 13.12834600 9.76566540 12.58223580 -0.11762414 -0.14388228 0.27736568 +C 8.26389100 10.82730120 7.96456800 -0.13458144 0.24999494 0.01552436 +C 8.36177300 9.33399000 7.74991260 0.09525489 0.02564960 -0.05562602 +C 10.55819820 10.90165420 8.48665800 0.08184619 -0.24906380 -0.09509910 +C 10.64745580 9.39618600 8.26130820 0.10832546 0.16827137 0.15381961 +H 10.59238960 10.91358320 13.13084620 -0.01157238 0.06859000 0.09819534 +H 10.92484860 10.85457820 11.40967100 0.03332830 0.04096487 -0.08089782 +H 11.68766660 8.44317220 11.66375580 0.00954239 -0.03889551 -0.04199050 +H 11.49890800 8.59617100 13.40440600 -0.00426051 -0.04609254 0.08522275 +H 9.33962260 8.82907520 11.27048700 0.02136501 -0.25833360 -0.25694472 +H 8.84059160 9.20689720 12.91934600 -0.06840265 -0.05665103 0.11468462 +H 13.38547980 10.29614340 11.66414800 0.08493023 0.16831152 -0.28220991 +H 13.20352040 10.48456400 13.41118460 0.00104083 0.03298109 0.03468377 +H 13.88709460 8.98998820 12.74543060 0.07301262 -0.06406247 0.01107319 +H 8.62995160 10.95463020 10.70577860 0.18790041 0.20111002 -0.51397171 +H 7.28608640 11.11730800 8.37860100 -0.00276137 -0.06224105 -0.01693948 +H 8.42159740 11.36769820 7.01371460 0.00132372 -0.00275919 -0.09256445 +H 10.80424120 11.43181460 7.55225940 0.00219785 0.09436733 -0.14557311 +H 11.25677660 11.22374560 9.26657920 0.05023658 0.05933738 0.12585564 +H 8.11493520 8.81090440 8.68625120 -0.03896188 -0.13548505 0.21116914 +H 7.66710880 9.00858100 6.96933260 -0.09080009 -0.07063147 -0.14224062 +H 11.63064280 9.11571340 7.85886840 0.04613897 0.01296505 -0.03307977 +H 10.49885340 8.86916180 9.22381720 -0.00919477 -0.03476192 0.05769823 +O 8.31369480 10.62612620 11.56332040 -0.14007650 -0.28447106 0.56121337 +O 9.67622900 8.96793320 7.31520640 -0.14109433 -0.10424035 -0.19604081 +O 9.24308720 11.27188560 8.91510360 0.02381354 0.06015526 0.16566970 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=0.1 energy=-158.48258174 stress="0.0003603086030001818 3.1949224158845004e-06 9.68010005804224e-06 3.1949224158845004e-06 0.00028681968269549725 1.963498879686062e-05 9.68010005804224e-06 1.963498879686062e-05 0.00022030408222019663" free_energy=-158.48258174 pbc="T T T" +C 10.26452060 10.23577700 12.61197980 -0.02340669 0.06687375 0.06704282 +C 11.45437200 9.27964420 12.62602800 0.05647361 0.09618834 -0.03179169 +C 8.92984360 9.53163680 12.79728080 -0.05482423 -0.11771346 0.09845229 +C 12.78585380 9.98699600 12.37141240 -0.04559762 -0.23011513 0.49259467 +C 8.99256400 10.59831400 8.72715120 0.52152763 -0.01694114 0.09906710 +C 10.02064080 9.50967620 9.01805680 -0.26704371 0.09174432 -0.09424991 +C 9.68859780 10.63366700 6.48173640 -0.21186958 0.30950863 0.02475942 +C 10.69587560 9.55339120 6.77314280 0.21696935 -0.23470295 0.29367083 +H 10.37696380 11.00205380 13.39617840 0.01695566 0.01786151 0.03262892 +H 10.24892980 10.78186080 11.65484440 0.01372396 0.06385646 -0.11549132 +H 11.30189960 8.50016620 11.86465800 -0.00945965 -0.09352004 -0.09020274 +H 11.48728360 8.75529460 13.59270560 0.02518455 -0.05027308 0.09557073 +H 8.81855620 8.72308720 12.05130140 0.02634433 -0.08854490 -0.07969044 +H 8.87880280 9.05577720 13.78922440 0.03526963 -0.01201860 0.01240128 +H 12.78262840 10.49893600 11.41336080 -0.00184272 0.22884826 -0.42614988 +H 12.98877000 10.73589140 13.15281760 -0.00085475 0.02426215 -0.01779122 +H 13.62209620 9.27574120 12.37222960 0.06469885 -0.04139865 -0.01492608 +H 7.78906660 10.84237500 11.88826920 -0.00916008 0.16453956 -0.30974861 +H 8.88216740 11.26223520 9.59033680 -0.07041618 0.12925008 0.19663556 +H 8.02385160 10.14668140 8.48921500 -0.36465881 -0.19481454 -0.09121245 +H 8.74321100 10.18262620 6.12999680 -0.09668900 -0.06360138 -0.04051773 +H 10.05501160 11.32715440 5.70979400 0.01772547 0.00727832 0.02329996 +H 10.96550600 9.96311720 9.35923180 0.17103740 0.12589555 0.07198308 +H 9.65557580 8.82751960 9.79153200 -0.05559679 -0.13992465 0.15851919 +H 10.83671800 8.89108600 5.91349700 -0.01038006 -0.10579666 -0.16563936 +H 11.67447720 10.00025000 7.03545240 0.03745604 0.06482788 0.00620132 +O 7.80106500 10.40657260 12.75123000 -0.08393029 -0.02117318 0.30679479 +O 10.25339880 8.71901000 7.85730380 0.03608384 -0.07470411 -0.24479033 +O 9.43061440 11.42642500 7.65357700 0.06627980 0.09430766 -0.25742020 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=0.1 energy=-158.53154848 stress="0.00035362512637158566 7.372446237607714e-05 5.8337070199745106e-05 7.372446237607714e-05 0.0003377355111634394 3.959288206834881e-05 5.8337070199745106e-05 3.959288206834881e-05 0.00028410602432378225" free_energy=-158.53154848 pbc="T T T" +C 10.32881740 10.21096780 12.30287940 0.01407546 -0.29885525 -0.21769684 +C 11.51081240 9.23782620 12.36953640 -0.12725988 0.06659991 0.00424649 +C 8.98375980 9.49779420 12.16768100 0.07731311 0.20532817 0.28501578 +C 12.86544400 9.93665080 12.32668940 -0.05741389 -0.17850885 0.05348559 +C 11.16038800 9.92816360 8.25183020 -0.32482859 0.07196619 0.13314484 +C 10.22110480 8.81755400 7.81175620 -0.05825149 0.08676419 -0.01901727 +C 9.33173620 11.39972360 8.40954000 -0.20706579 -0.17969496 0.01299690 +C 8.39786200 10.27654840 7.97373020 0.16328819 0.21250858 -0.03994365 +H 10.31475700 10.85320840 13.18802460 -0.02512106 0.15496777 0.23352218 +H 10.46325360 10.87920340 11.43690600 0.01500937 0.08906482 -0.09113480 +H 11.43807360 8.52244620 11.53479880 -0.00184256 -0.05718426 -0.09187275 +H 11.42606700 8.63435980 13.28586340 0.01216361 -0.05942644 0.08880024 +H 8.98395760 8.85172680 11.27922740 0.00322208 -0.13281856 -0.21020415 +H 8.80810620 8.86003440 13.04783940 -0.01027365 -0.03780525 0.00241016 +H 12.98719120 10.49275780 11.39347560 0.04127984 0.14279975 -0.23632992 +H 12.96817240 10.65216580 13.14790380 0.02550601 0.13960564 0.18135905 +H 13.69389800 9.22034980 12.39981080 0.06349120 -0.05185886 0.00796105 +H 7.92430260 10.90858480 11.31244020 0.00866300 0.14510853 -0.22021702 +H 12.13404980 9.83624780 7.76769200 0.24320258 -0.00186261 -0.12723372 +H 11.29780840 9.88104680 9.35015460 0.01126471 0.01478068 0.01415672 +H 9.37577640 11.43554440 9.51319160 0.00732661 0.00602286 0.17364879 +H 8.98035080 12.37006180 8.04570180 -0.07351454 0.16990066 -0.08294403 +H 10.15392620 8.79652040 6.70623820 0.00169717 0.00305655 -0.03062488 +H 10.57330300 7.84124160 8.16454400 0.03315945 -0.11312408 0.05323877 +H 7.41461600 10.37744900 8.43994080 -0.22721812 0.01917734 0.12952971 +H 8.27310260 10.30990640 6.87648080 -0.01194044 -0.01259725 -0.14099568 +O 7.87027820 10.40302600 12.13668560 -0.03361640 -0.12587393 0.18398795 +O 8.91282660 9.00846540 8.36854620 0.11902957 -0.19314220 0.06240088 +O 10.63743940 11.21446800 7.88302200 0.31865441 -0.08489914 -0.11169039 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=0.1 energy=-158.50121205 stress="0.0003588054229083406 1.8484959532871e-05 7.063758048316168e-05 1.8484959532871e-05 0.00024515351485023993 8.290317576452804e-05 7.063758048316168e-05 8.290317576452804e-05 0.00027411893563938347" free_energy=-158.50121205 pbc="T T T" +C 10.31618380 10.29511920 12.62426580 -0.16044453 -0.04565233 0.08686123 +C 11.46238920 9.28894100 12.53661340 0.04966087 0.40543698 -0.50919953 +C 8.94783100 9.63848440 12.78063040 0.05360702 0.17575295 -0.16492086 +C 12.81192540 9.96803180 12.28428480 -0.17808575 -0.07411811 0.31362765 +C 10.28857620 10.11826680 6.48217420 0.14765613 0.16343440 0.07262372 +C 11.06500520 10.61404280 7.69815040 -0.16270791 -0.08183901 -0.14930565 +C 8.55550740 9.39581520 7.87461060 0.04993863 0.11488549 0.09192477 +C 9.32431500 9.88686000 9.08742900 -0.00883874 -0.07116830 -0.10834475 +H 10.47617000 10.98297020 13.46760420 0.03316526 0.06407322 0.09583626 +H 10.30838820 10.91934900 11.71529320 0.02904330 0.03273931 -0.11420366 +H 11.25406880 8.58426900 11.71621360 -0.01220483 -0.09871132 -0.06249603 +H 11.50300200 8.69595480 13.44701800 0.03733856 -0.26792459 0.42929166 +H 8.78900740 8.91298600 11.96020740 -0.02506595 -0.05323966 -0.05145868 +H 8.89163380 9.07871400 13.71971980 -0.02163095 -0.09448075 0.18899672 +H 12.79606340 10.55135420 11.36026180 -0.03537939 0.12554743 -0.22569685 +H 13.06360820 10.65455420 13.10688360 0.01158392 0.03035618 0.00803277 +H 13.61898100 9.23548360 12.20811260 0.18897214 -0.15787684 -0.02637114 +H 7.98477480 11.21151920 12.10788920 0.05519513 0.27045076 -0.31534378 +H 10.97305640 9.76378100 5.69928520 0.02870844 -0.05061480 -0.02843062 +H 9.68300100 10.94915920 6.07201900 -0.07109115 0.04315797 -0.02838921 +H 7.87237960 10.18837180 7.52255080 -0.10382377 0.12795770 -0.05391940 +H 7.96857140 8.50936060 8.12321760 -0.15134074 -0.23041746 0.04952752 +H 11.74857960 9.82147220 8.04622380 0.10703419 -0.14201077 0.08772849 +H 11.65547060 11.50378140 7.44902780 0.02598895 0.12354476 0.00587544 +H 8.63988720 10.24609360 9.85964260 -0.18357606 0.06412119 0.17205708 +H 9.93000820 9.06483840 9.50509960 0.08596297 -0.17034995 0.06944608 +O 7.86745600 10.58310720 12.83179000 -0.01370659 -0.29961891 0.34668799 +O 10.17090340 10.98261300 8.75421080 0.14252829 0.25987731 -0.03781403 +O 9.44440080 9.02110380 6.82690240 0.08151257 -0.16331285 -0.14262319 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=0.1 energy=-160.17442671 stress="0.00024201449763159596 2.0471875306495546e-05 4.452615839842868e-05 2.0471875306495546e-05 0.0002745517281236813 -3.133986562288502e-07 4.452615839842868e-05 -3.133986562288502e-07 0.00020336156811307781" free_energy=-160.17442671 pbc="T T T" +C 10.31899660 8.06411360 10.78293000 -0.12569108 0.05302455 -0.04840624 +C 11.35405380 6.95425680 10.91623620 -0.08479086 -0.01001146 0.12638655 +C 8.91062320 7.65797120 11.18770740 -0.19734348 -0.03266101 -0.08953477 +C 12.74774500 7.40706880 10.50180640 0.01267337 -0.02044840 0.15869638 +C 9.68989800 12.61658560 9.17250600 0.12738810 -0.13089908 -0.18886792 +C 9.44030820 11.92952980 7.82682100 -0.23360088 0.18156065 0.04822407 +C 10.34131660 11.67561040 10.16811660 -0.02563787 -0.15480059 0.31998116 +C 8.75547820 12.83839140 6.80303760 0.55657298 -0.17185608 -0.09745915 +H 10.61610340 8.92589800 11.39128060 0.09454052 0.17256826 0.12996615 +H 10.29721220 8.42079560 9.74021400 0.01900969 0.01935930 -0.13605775 +H 11.04290920 6.09311040 10.31097740 -0.03153363 -0.17574413 -0.12647045 +H 11.36856480 6.59877760 11.95916220 0.03203999 -0.02269729 0.07380669 +H 8.57858900 6.77459200 10.60766660 0.01733412 -0.00813502 -0.01268144 +H 8.88002680 7.37325640 12.24724100 0.01502598 -0.01555154 0.12191862 +H 12.75750100 7.73586140 9.45976800 0.01459609 0.07151730 -0.27497560 +H 13.08103520 8.25562880 11.11393120 0.04853960 0.06736677 0.06468253 +H 13.48721060 6.60415100 10.60764100 0.06821031 -0.07656041 0.01350460 +H 7.84497220 8.92528920 10.12587000 -0.04679796 0.10605330 -0.54626481 +H 10.33369360 13.49430280 9.03118220 0.08464968 0.15928416 -0.01512734 +H 8.74043560 12.98202180 9.58294180 -0.22078645 0.08156785 0.08655346 +H 8.82021400 11.03360380 7.98890520 -0.07029605 -0.09711766 0.02160090 +H 10.39201280 11.56367260 7.42223660 0.19590647 -0.04367320 -0.08301310 +H 9.71031600 10.77737460 10.30760020 -0.00933175 0.04111562 -0.02624469 +H 11.31336840 11.32520940 9.79331540 0.09151783 0.00355026 -0.07342758 +H 7.78975420 13.18119880 7.16028040 -0.44223388 0.15786260 0.17363575 +H 9.37334480 13.72531980 6.59466620 -0.01240068 0.03494800 0.01125988 +H 8.60104560 12.31760340 5.84972140 -0.04419433 -0.04392501 -0.08651922 +H 9.79269740 12.38167880 11.91751700 -0.34043464 0.05641327 0.18338242 +O 7.94780740 8.72470600 11.06181140 0.18236540 -0.16280169 0.54983387 +O 10.62812000 12.27095700 11.44635280 0.32470340 -0.03930931 -0.27838296 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=0.1 energy=-160.19723844 stress="0.00035542133283386883 2.8492507884184454e-05 -6.0447199605023725e-05 2.8492507884184454e-05 0.00021225965700971986 1.3530755422692036e-05 -6.0447199605023725e-05 1.3530755422692036e-05 0.00022145952911410753" free_energy=-160.19723844 pbc="T T T" +C 10.16869980 8.20928720 10.73358780 -0.00924455 -0.16847387 0.08729132 +C 11.33299800 7.21731320 10.84458740 -0.02119604 0.25364767 -0.51284199 +C 8.83733200 7.60272180 11.17233700 0.06639521 0.36786521 0.06730264 +C 12.66737200 7.81875780 10.38600960 -0.12170891 -0.23153949 0.45545095 +C 10.14681600 12.07881680 9.38439960 -0.22102809 -0.46329424 -0.07312609 +C 8.71994460 11.85070400 9.90402500 0.43521153 -0.09793859 0.14065152 +C 10.25145840 11.88630420 7.87482080 0.10133197 0.06153556 0.17884616 +C 8.61989620 11.92821940 11.42052060 -0.19776193 0.00680630 0.16004350 +H 10.37576660 9.09541700 11.35080840 0.00754948 0.09599080 0.06303533 +H 10.08113320 8.56722580 9.69279720 0.01048673 -0.00211536 -0.06950593 +H 11.10798000 6.32987920 10.23030140 -0.01383057 -0.06830722 0.00256553 +H 11.41393600 6.86534400 11.87646740 0.04782567 -0.08012000 0.29151084 +H 8.61142680 6.71467140 10.57002600 -0.07398862 -0.27660331 -0.19902941 +H 8.90095120 7.27808520 12.21903960 0.00037982 -0.03473755 0.11548840 +H 12.62818620 8.14352360 9.34677920 -0.05442466 0.09796053 -0.34791357 +H 12.93290840 8.68698180 11.00221300 0.03629647 0.12827833 0.04828257 +H 13.48121940 7.08868760 10.48126260 0.08207846 -0.04839098 -0.02376888 +H 7.62900140 8.83225560 10.22664280 -0.04580574 0.10911860 -0.39651653 +H 10.48433300 13.08431080 9.64396680 0.10841159 0.30990146 0.06570006 +H 10.83359720 11.36681940 9.88388340 -0.02603178 0.05768767 0.00270089 +H 8.36725200 10.86534200 9.57113360 -0.04305653 -0.17243397 -0.08704841 +H 8.05089840 12.58134080 9.44731760 -0.24287645 0.27192105 -0.17143104 +H 9.97601060 10.85357360 7.60255920 -0.06182043 -0.18830028 -0.00805681 +H 9.55169640 12.55040120 7.35957300 -0.17983542 0.16192651 -0.11238282 +H 9.24902500 11.17150500 11.90430940 0.08841934 -0.09023058 0.01113658 +H 8.93479860 12.91063540 11.79509920 0.04069676 0.12708821 0.00654698 +H 7.59125360 11.74944580 11.77107660 0.03121358 0.01480545 -0.04054517 +H 12.19899520 11.67238220 7.78423180 0.21708111 -0.18546857 0.14677736 +O 7.74361540 8.53275900 11.13715400 0.07395684 -0.17268456 0.41537100 +O 11.53454000 12.22036140 7.34373000 -0.03472485 0.21610520 -0.21653498 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=0.1 energy=-159.0134185 stress="0.000292003736620746 2.8107631465445987e-05 -3.165091123017341e-05 2.8107631465445987e-05 0.00029180330927969564 -2.3505704371841e-05 -3.165091123017341e-05 -2.3505704371841e-05 0.00019488127959581324" free_energy=-159.0134185 pbc="T T T" +C 10.60994220 8.68856420 11.11926780 0.16963935 -0.16057747 -0.11130248 +C 11.29204820 7.33181840 10.88773500 0.16959242 0.30717843 0.22329261 +C 9.14158280 8.52878860 11.50016640 -0.03992527 0.44320832 -0.54002306 +C 12.74336060 7.46768100 10.41712280 -0.30854762 -0.35681305 -0.13234582 +C 9.49033560 11.64943280 9.14803520 -0.34943103 -0.11404254 0.10910462 +C 9.05895720 11.71805780 10.61683860 -0.24908520 0.02784871 -0.09871069 +C 10.63182760 12.59349640 8.82660420 0.10062477 -0.23136776 -0.01882225 +C 8.02173660 10.65227900 11.05396520 0.60024190 -0.25846793 -0.17659968 +H 11.12896640 9.23146460 11.92302300 0.03838194 0.03032022 0.09810886 +H 10.71868080 9.30166340 10.20970580 -0.05681617 0.01891889 -0.00576361 +H 10.71524980 6.75107560 10.15852080 -0.10134109 -0.12852343 -0.18065986 +H 11.26313480 6.76043820 11.82975540 -0.01408754 -0.06664571 0.03343532 +H 8.56696880 8.15233540 10.62832300 -0.00677091 -0.03470854 0.01977088 +H 9.05418360 7.79408260 12.29514400 -0.05103701 -0.35476203 0.40571183 +H 12.79165800 7.96464400 9.44333600 0.02023293 0.13211616 -0.18707016 +H 13.34010860 8.05140340 11.11726260 0.17405848 0.18635786 0.25874513 +H 13.21894100 6.48165340 10.30503920 0.01926304 0.00609589 0.01769238 +H 7.58027800 8.67493800 7.67016340 -0.41992934 0.02653914 0.03394653 +H 9.79121700 10.62403020 8.89217440 0.08147088 -0.10304199 -0.04744697 +H 8.62002300 11.87695420 8.50183740 0.05475188 0.02399791 0.00389980 +H 8.65398120 12.72084160 10.82488700 -0.01507235 0.06299506 0.00771273 +H 9.92974180 11.60954220 11.26834880 0.23378267 -0.03985267 0.17720932 +H 10.34777540 13.62634060 9.05784320 -0.09190690 0.36616386 0.08444956 +H 11.50354600 12.34925740 9.45022580 0.07047993 -0.01089139 0.06361284 +H 7.64397220 10.11061000 10.17016500 -0.08653095 -0.06364616 -0.11499293 +H 8.31507100 8.62007800 7.61222600 0.42577497 -0.02669217 -0.03246531 +H 7.17294900 11.12604560 11.54020200 -0.31960791 0.19238396 0.21615158 +H 10.37544820 12.72743700 6.88478840 -0.23547852 0.07733906 -0.17970445 +O 8.51833380 9.70671640 12.01055940 -0.11581369 0.13620365 0.09863103 +O 11.09587520 12.48021500 7.48124480 0.30308638 -0.08763428 -0.02556775 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=0.1 energy=-160.18654284 stress="0.0003955762378329669 2.6882672884400137e-05 -4.632964246035265e-05 2.6882672884400137e-05 0.00022887773123096618 3.487767782561816e-05 -4.632964246035265e-05 3.487767782561816e-05 0.00012409643694633545" free_energy=-160.18654284 pbc="T T T" +C 10.15284600 8.11335540 10.85968200 -0.34123919 0.04675512 0.08965349 +C 11.23960560 7.05537460 10.98452060 0.05873449 0.15313791 -0.04967718 +C 8.77815480 7.66416480 11.35590300 0.17759753 0.04699596 -0.02832010 +C 12.59371780 7.55086080 10.48589240 -0.05003738 -0.09112693 -0.11457277 +C 9.99719880 12.37442660 8.83969580 0.02165571 -0.09087868 0.14877536 +C 11.08550180 11.41211740 9.32799980 -0.08957616 0.09157800 -0.02497436 +C 8.59187560 11.95523300 9.27087840 0.21844539 -0.13173688 -0.01548115 +C 12.49181980 11.77099460 8.85663220 -0.36605062 0.37054970 -0.12023814 +H 10.43399620 9.01883960 11.41523380 0.08094078 0.09986146 0.08505756 +H 10.05689760 8.42026040 9.80826320 0.01230784 0.03686897 -0.20331216 +H 10.94576660 6.15611020 10.42991140 -0.05618614 -0.18904622 -0.12018750 +H 11.32429420 6.75147600 12.03376740 0.02937617 -0.08855366 0.25343222 +H 8.43923740 6.78699480 10.77835400 -0.06994294 -0.11208350 -0.08006835 +H 8.84371640 7.35118480 12.40716140 -0.03239220 0.00144551 0.09992242 +H 12.55206720 7.82697800 9.42343060 -0.02817449 0.01874898 -0.10282372 +H 12.92030600 8.43737480 11.03604640 0.05240639 0.21395895 0.15432497 +H 13.37211680 6.78916600 10.59696380 0.11353558 -0.13658930 0.01988865 +H 7.71962780 9.03179940 10.42636620 -0.04756256 0.21775911 -0.62988381 +H 10.19369740 13.38861920 9.21646240 0.01854031 0.11340468 0.03181370 +H 10.03099620 12.43497400 7.74084380 0.00647606 0.01032209 -0.16983943 +H 10.84037760 10.39743900 8.99092400 -0.03403152 -0.18171718 -0.07236603 +H 11.05955780 11.37119160 10.42656080 0.00669380 0.00883552 0.13163345 +H 8.38525600 10.93055600 8.89533280 -0.02256365 -0.01963635 -0.02408563 +H 8.52469760 11.91065040 10.36707600 -0.01556422 0.01447585 0.07153161 +H 12.54789300 11.75937200 7.76006600 0.03934736 -0.01396696 -0.11043013 +H 12.76901560 12.78413840 9.18488320 0.04756272 0.01113798 0.02993779 +H 13.23207240 11.07426140 9.23962920 0.29994928 -0.27714079 0.15653205 +H 7.63190680 12.96630040 7.89564120 -0.00108261 0.02602111 -0.21283745 +O 7.79531640 8.70657160 11.32730460 0.07449577 -0.21869174 0.64493241 +O 7.57170060 12.86188580 8.85775900 -0.10366150 0.06931129 0.16166222 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=0.1 energy=-160.38052812 stress="0.00027735831008326246 7.442720013006946e-05 -6.122449218552473e-05 7.442720013006946e-05 0.00016911502544875984 -3.354370504617964e-05 -6.122449218552473e-05 -3.354370504617964e-05 0.0002911118811402394" free_energy=-160.38052812 pbc="T T T" +C 10.31356660 8.05939740 10.35725980 -0.17793889 -0.16362049 -0.12225515 +C 11.35776680 7.03473220 10.77779440 0.31006769 0.06654600 0.06096343 +C 8.89094620 7.70708760 10.79710640 0.33456344 -0.12603516 0.03003531 +C 12.78755180 7.49481980 10.46164660 -0.35548927 -0.41220854 -0.24668885 +C 9.71650200 11.81779980 9.15832960 0.08981943 0.11670165 -0.17440872 +C 10.35828580 12.91268180 8.29437640 0.21643555 -0.49499032 0.03614314 +C 9.52980920 12.26078880 10.59370740 -0.36889353 -0.09222576 -0.13246765 +C 10.59368100 12.46295180 6.85351980 -0.08949474 0.04320004 0.04071912 +H 10.57316060 9.03906180 10.78053140 0.03711326 0.16702389 0.06755276 +H 10.32053860 8.17347740 9.25893720 0.01015512 0.03487223 0.00156971 +H 11.16210600 6.07121820 10.28764480 -0.04919037 -0.12555798 -0.10446936 +H 11.27546800 6.83949260 11.85889520 -0.03582217 0.01588953 0.10183183 +H 8.58555080 6.74264320 10.36546320 -0.01208548 -0.09592169 -0.05707745 +H 8.87425660 7.58030620 11.89603600 0.00499480 -0.01370413 0.16127006 +H 12.90861120 7.67495140 9.38479640 0.01519299 0.04038006 -0.09854628 +H 13.01792520 8.41943760 10.98020320 0.12247760 0.45545779 0.24507242 +H 13.53207000 6.74828660 10.75346240 0.12658232 -0.14557141 0.07890235 +H 8.21185860 9.53646240 10.68923680 0.03761999 0.09931754 0.04205392 +H 8.74525300 11.52492360 8.73157380 -0.08947517 -0.01554624 0.01239596 +H 10.34341900 10.91350280 9.13966820 0.05889676 -0.04230858 0.00794159 +H 11.32170760 13.20145380 8.74368160 0.06468407 0.06053493 0.04154409 +H 9.73183720 13.80495400 8.30434880 -0.24190122 0.34321385 0.01157319 +H 10.49137220 12.55442380 11.02510060 0.32715201 0.09477315 0.16874367 +H 8.85265560 13.13263700 10.63526300 -0.01550633 0.05138681 0.01200213 +H 11.23283620 11.57313080 6.80856340 0.08788336 -0.11902542 0.03835553 +H 9.64816520 12.21065460 6.35630660 -0.10835522 -0.03132705 -0.03860813 +H 11.07820160 13.24706060 6.26135740 0.06036340 0.11931617 -0.06859186 +H 8.76153420 11.46602220 12.24422200 -0.03153835 0.03754003 0.11063544 +O 7.92826540 8.65167800 10.37783920 -0.33984940 0.19632776 -0.17443662 +O 8.96597720 11.16538020 11.34498780 0.01153834 -0.06443865 -0.05175561 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=0.1 energy=-160.33483056 stress="0.00035343994703732984 2.378258395817431e-06 -1.654181546274627e-05 2.378258395817431e-06 0.0002672156455423919 7.721040139646508e-06 -1.654181546274627e-05 7.721040139646508e-06 8.106829691170089e-05" free_energy=-160.33483056 pbc="T T T" +C 10.27124000 7.97239640 10.80946900 0.18826490 -0.17115096 -0.01683220 +C 11.31260160 6.88736640 11.10700800 0.17061541 0.53599041 0.12279950 +C 8.85111260 7.57644700 11.18646260 -0.02883838 0.23933648 -0.03882502 +C 12.72485560 7.29054420 10.66182160 -0.22209606 -0.17232384 0.47585580 +C 9.59017460 12.48797700 8.86395000 -0.28204884 -0.08267900 -0.05966833 +C 10.89587560 13.07295140 9.39079920 -0.34556337 0.38466899 0.19257582 +C 9.48304240 11.00572680 9.17926840 -0.00272948 -0.12811314 0.01451166 +C 11.07156820 14.55427600 9.05752980 0.00334142 -0.10908292 -0.01359864 +H 10.54102460 8.89626040 11.34067980 0.01369793 0.09846369 0.10761171 +H 10.30788060 8.21327100 9.73706220 -0.02212180 0.03807505 -0.17351825 +H 11.02531400 5.95846560 10.61820480 -0.13228184 -0.41682696 -0.23056832 +H 11.31175600 6.68132980 12.18801380 0.01523166 -0.04935238 0.10218046 +H 8.54750000 6.68954380 10.60550780 -0.07147045 -0.15728642 -0.12041167 +H 8.81684460 7.29420620 12.24471800 -0.02470749 -0.07871938 0.21201406 +H 12.75822400 7.47914120 9.59282040 0.02122890 0.07632207 -0.48588508 +H 13.05168260 8.20527240 11.17216720 0.02312814 0.12195691 0.05561812 +H 13.45787380 6.50749580 10.89182480 0.07124059 -0.08484034 0.00081667 +H 7.94347360 8.99552300 10.14361120 0.02152091 0.17790484 -0.44084790 +H 8.71904660 13.00804120 9.30123380 0.07433394 0.01764530 0.00935965 +H 9.52400520 12.63642460 7.77273580 0.02580938 0.03365184 -0.09584258 +H 11.73368420 12.50467820 8.99204940 0.39744281 -0.24891499 -0.19191903 +H 10.92576920 12.93860700 10.48333040 0.03206069 -0.01613265 0.09064038 +H 10.33527460 10.45876380 8.73378620 0.02562941 -0.00220506 -0.02240359 +H 9.53035420 10.84332660 10.26413000 0.00385786 0.00838915 0.07318075 +H 11.08155260 14.71567080 7.97157960 -0.00620162 0.02154018 -0.10849440 +H 10.25679760 15.15975760 9.47484600 -0.09056640 0.03780022 0.04581991 +H 12.01415560 14.94240360 9.45912260 0.12053922 0.06110487 0.04917034 +H 8.15740020 10.44209440 7.82239020 -0.03591035 0.01229221 -0.42590725 +O 7.90432140 8.63588880 11.04525980 -0.02649467 -0.20615183 0.45087951 +O 8.23985280 10.39020500 8.78233120 0.08308756 0.05863766 0.42168793 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=0.1 energy=-160.20712965 stress="0.0003628568925876066 5.676728072251247e-05 -2.141228348649238e-05 5.676728072251247e-05 0.0002746787365928839 1.126573048543638e-05 -2.141228348649238e-05 1.126573048543638e-05 0.00014967120783491587" free_energy=-160.20712965 pbc="T T T" +C 10.31999040 8.26799840 10.85099980 -0.01673773 -0.35732029 -0.06629435 +C 11.40200020 7.19149480 10.93000960 0.12161472 0.09779684 -0.13486588 +C 8.96831600 7.80219420 11.36182140 -0.23597698 0.03052963 0.16049806 +C 12.76149820 7.68861960 10.42550380 -0.29630282 -0.15425346 -0.24264144 +C 9.75547800 11.67201080 9.23955780 0.02432889 0.12884549 -0.03828968 +C 8.56796600 12.02449160 8.34069700 0.06738129 -0.04664018 0.11286062 +C 10.89390020 12.68887580 9.18738640 -0.33855760 0.01928977 -0.23050037 +C 7.42822420 11.01049560 8.45001140 0.21575183 0.16043686 -0.62059669 +H 10.62479480 9.15068720 11.41453680 0.11705849 0.32179079 0.21941540 +H 10.21167200 8.58640700 9.80593660 -0.01613844 0.07992387 -0.23401631 +H 11.09081500 6.30638940 10.34961480 -0.00541083 -0.00395968 -0.02412925 +H 11.50304500 6.85149260 11.96846840 0.00647407 -0.05604858 0.19889038 +H 8.60975780 6.93488540 10.77614640 0.01271134 -0.05211898 -0.05881714 +H 9.04527520 7.46792540 12.41017820 0.01417751 0.03419107 -0.03072806 +H 12.69658640 7.99829340 9.36795040 0.00936179 0.01525879 0.05726096 +H 13.11000680 8.54616620 11.00682000 0.07555525 0.20524484 0.13922975 +H 13.52425660 6.90620640 10.48763360 0.13339626 -0.11609338 0.02884911 +H 7.88929920 9.18818480 10.48276140 -0.05969394 0.23839953 -0.66908299 +H 9.42396400 11.56639340 10.28273640 -0.04075580 -0.02052591 0.11395620 +H 10.15158860 10.68828900 8.94017500 0.04226913 -0.10918840 -0.04263501 +H 8.91126260 12.09603480 7.29699040 -0.00596297 -0.01913761 -0.08816290 +H 8.19424180 13.02462680 8.60506180 -0.04302471 0.11144708 0.03926780 +H 11.22270000 12.82479680 8.13837740 0.04416374 -0.00049592 -0.05223182 +H 10.54008840 13.66891380 9.53863780 -0.01093716 0.06791245 0.04280240 +H 7.77584740 10.00683500 8.17323640 0.04531624 -0.17475297 -0.01407155 +H 7.02779340 10.97399480 9.45570240 -0.21925405 -0.00369952 0.55772805 +H 6.60058780 11.25841400 7.76990400 -0.03469697 0.01195924 0.01196723 +H 12.29204280 11.45872820 9.79103300 0.02114867 -0.00363753 0.00431947 +O 7.97430160 8.84108820 11.37403380 0.13582027 -0.31066593 0.67276289 +O 11.98970640 12.35379100 10.02835760 0.23692049 -0.09448792 0.18725511 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=0.1 energy=-160.18996041 stress="0.0003331928222329482 4.320621653150514e-05 2.5959928175229557e-05 4.320621653150514e-05 0.0002813539744294339 2.6702006161242323e-05 2.5959928175229557e-05 2.6702006161242323e-05 0.00018891512712803654" free_energy=-160.18996041 pbc="T T T" +C 10.33924160 8.17444300 10.99112980 0.04007340 -0.11989425 0.26916041 +C 11.37812580 7.05810860 11.13360900 0.01878961 0.14646900 -0.35050162 +C 8.97312940 7.81199400 11.56499380 0.11826326 0.09965430 0.00701178 +C 12.73928780 7.45174840 10.55126260 -0.29477764 0.16408605 0.08745786 +C 9.41333260 12.19750480 8.97678820 0.21066954 -0.00242332 -0.36159563 +C 9.70821160 10.90493880 8.21271140 -0.09956635 -0.09346500 0.08942814 +C 10.67117740 12.84353100 9.52887800 0.28771427 0.15758823 0.12780966 +C 8.44664640 10.14959040 7.79253280 0.09249125 0.29992299 0.24627513 +H 10.70151000 9.08444260 11.49661560 0.00296174 0.06161975 0.01411965 +H 10.22363420 8.42975960 9.92915380 -0.01196351 0.02171071 -0.19070511 +H 11.01187800 6.15392000 10.62237660 -0.03563051 -0.08673728 -0.01305341 +H 11.49034940 6.79013520 12.18934200 0.01750249 -0.04612489 0.26003197 +H 8.57112780 6.92365540 11.05113060 -0.05759969 -0.15825612 -0.07339803 +H 9.05949800 7.56007440 12.63229400 0.01720552 -0.00753429 0.04668386 +H 12.65872580 7.69222780 9.48306180 -0.02056295 0.01435540 -0.10617909 +H 13.13514060 8.34219180 11.05833020 0.05454558 0.07158612 0.03872691 +H 13.47140960 6.65259640 10.65890480 0.22918980 -0.25722191 0.03610987 +H 7.89818060 9.12575080 10.57887360 -0.02729013 0.04618897 -0.23348315 +H 8.90597620 12.91680740 8.31804120 -0.08602825 0.07709178 -0.05817391 +H 8.72944500 11.98669180 9.80268200 -0.25394532 -0.10388718 0.31311350 +H 10.33480060 10.25181260 8.84203760 0.01681813 -0.01423709 0.01133382 +H 10.31055480 11.13038960 7.32200320 0.08513562 0.06012440 -0.11062529 +H 11.18714820 12.14208200 10.21644260 -0.02881186 -0.01062905 -0.00789802 +H 11.38714580 13.07691160 8.72163920 -0.09246776 -0.03117198 -0.00229048 +H 7.81934420 9.91575180 8.66454700 -0.07306062 -0.04896907 0.09326128 +H 7.82771020 10.75380020 7.12310360 -0.12169944 0.12381903 -0.16256231 +H 8.67761560 9.21483160 7.28598540 0.09406424 -0.32516407 -0.17540841 +H 9.82546080 13.94574940 10.91276560 -0.32191511 -0.06969064 0.40015432 +O 8.03557300 8.89295860 11.50990240 -0.04291551 0.02731652 0.23111021 +O 10.43567900 14.10091640 10.18323200 0.28281020 0.00387288 -0.42591393 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=0.1 energy=-160.21547612 stress="0.0003876769464341943 1.1340385176091068e-06 1.2443571914090936e-05 1.1340385176091068e-06 0.0002793497759170398 2.4660158865800873e-05 1.2443571914090936e-05 2.4660158865800873e-05 0.00020762856958547876" free_energy=-160.21547612 pbc="T T T" +C 10.13682180 8.23535560 10.80899520 0.03904966 -0.25408609 0.30064476 +C 11.18812780 7.12224640 10.91972600 -0.12078913 0.17372999 0.03580340 +C 8.74781940 7.80431120 11.27538800 0.08148657 0.18925619 -0.22316964 +C 12.57624660 7.57186740 10.46481140 -0.20739115 -0.36208403 -0.16041851 +C 9.87630920 12.24806040 9.30314780 0.17733982 0.06806751 -0.57542728 +C 11.30814000 11.70283240 9.25894440 -0.07544456 0.22754994 0.14708581 +C 8.97303660 11.59945620 8.25345720 0.16871650 0.12617211 0.11613806 +C 12.21139540 12.31756640 10.32966280 -0.09250471 -0.24724468 0.01583127 +H 10.45071720 9.09966980 11.41157220 0.03149509 0.12753057 0.05513159 +H 10.07916480 8.57877760 9.76999840 -0.02340818 0.08980276 -0.28747268 +H 10.85855560 6.25426140 10.32974860 0.00710895 -0.09778272 -0.09424373 +H 11.23471460 6.77335640 11.96405560 0.00677178 0.00238816 0.06747858 +H 8.38747160 6.96418700 10.65827200 -0.06428774 -0.12157760 -0.09692621 +H 8.79211300 7.44651660 12.30812300 0.00727157 -0.04889739 0.24038775 +H 12.56144100 7.87179280 9.40888640 0.01538291 0.06493295 -0.11103929 +H 12.92633560 8.42189820 11.04868120 0.13289378 0.29497931 0.20475204 +H 13.30902560 6.76014560 10.56522460 0.07289543 -0.02005518 0.02127638 +H 7.65835560 9.18264760 10.38320640 -0.06758142 0.17819129 -0.52585502 +H 9.43844760 12.09221040 10.28791800 -0.16201416 -0.08456640 0.40364568 +H 9.89619780 13.34114140 9.12659880 -0.00067281 -0.02394517 0.04740382 +H 11.74195820 11.88285040 8.26427860 0.02551799 0.02615057 -0.11867246 +H 11.27816020 10.61377020 9.38705500 0.02321868 -0.18149856 0.02415511 +H 9.39233420 11.74755180 7.24080840 0.03791287 0.04377329 -0.06386044 +H 8.93292000 10.51756640 8.42096300 -0.01598204 -0.23570695 0.03123127 +H 12.27770560 13.40469120 10.22118740 0.00866023 0.20247649 -0.02596601 +H 11.82599360 12.10504320 11.33938480 -0.00807936 0.01493035 -0.00375640 +H 13.22874140 11.90984780 10.27190240 0.09302938 -0.01417299 0.00191284 +H 7.60335540 12.99958180 8.17154040 -0.02490295 0.10947299 -0.00624118 +O 7.79634340 8.87578340 11.28542080 0.06452309 -0.17758496 0.54924359 +O 7.61568940 12.03875100 8.31444140 -0.13021609 -0.07020176 0.03092692 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=0.1 energy=-160.19204359 stress="0.0003377482937741292 5.888547415758172e-05 2.4221131113886242e-05 5.888547415758172e-05 0.00020529447610823608 4.825200854659731e-05 2.4221131113886242e-05 4.825200854659731e-05 0.0002879054556230359" free_energy=-160.19204359 pbc="T T T" +C 10.30843320 8.32505160 10.72521940 -0.12482225 -0.04316965 -0.03957437 +C 11.30700160 7.18253460 10.90287540 0.18910067 0.28257115 0.09573156 +C 8.87907320 7.98908580 11.14637880 0.27935453 -0.26214236 0.03546238 +C 12.72663260 7.57776900 10.47561320 -0.32008095 0.26657214 0.08951212 +C 10.11911580 11.85442280 9.16220140 -0.27895950 -0.08266251 0.14084400 +C 9.57542040 12.91938980 10.11943080 0.24974888 -0.02712807 -0.09718471 +C 9.09680440 11.41093640 8.11900200 0.41712993 0.06770510 -0.00998763 +C 10.53278320 13.21080460 11.27341240 -0.18990018 -0.10572100 -0.04617079 +H 10.63435320 9.20928700 11.29200740 0.07381080 0.08002788 0.07004391 +H 10.29921840 8.62752840 9.66276820 0.00585505 0.01484598 -0.08438364 +H 10.97642240 6.30892020 10.33059360 -0.07875114 -0.20191582 -0.12518165 +H 11.31653960 6.87829240 11.96028980 -0.00897042 -0.06703973 0.09561944 +H 8.51033140 7.12345800 10.56536260 -0.04415610 -0.05932534 -0.04508282 +H 8.86377360 7.69213080 12.20568260 -0.00695403 -0.00151454 0.05868457 +H 12.74500340 7.87668560 9.41890100 0.02908534 0.00096480 -0.11009962 +H 13.08881040 8.43964160 11.06240820 -0.01877562 -0.07949422 -0.02118724 +H 13.43293540 6.75810400 10.60789940 0.19442527 -0.22718013 0.03454485 +H 7.90399020 9.34221520 10.11282980 -0.01716157 0.02099749 -0.07153184 +H 11.02343000 12.21542020 8.65783140 0.14149782 0.07392847 -0.11193000 +H 10.41713680 10.97274200 9.75593280 0.02430774 -0.00250636 -0.01111182 +H 8.61197920 12.58638820 10.52105040 -0.21686683 -0.09077726 0.10439744 +H 9.37212180 13.84235900 9.55761880 -0.02467888 0.12141251 -0.06133961 +H 8.17757640 11.06632120 8.61591340 -0.24895030 -0.09379903 0.15410244 +H 8.81653020 12.25146480 7.47388960 -0.08226668 0.14338293 -0.08705474 +H 10.67217140 12.31717720 11.89532740 0.03473128 -0.10260635 0.06162048 +H 11.51619060 13.51857560 10.90876380 0.22961256 0.08328114 -0.09319277 +H 10.15040160 14.00505200 11.92115900 -0.06145637 0.15057056 0.11588674 +H 10.00263580 9.70622000 7.75820440 0.09056996 -0.14592531 0.11821452 +O 7.98531540 9.09131800 11.04914500 -0.16186201 0.22253532 0.02176192 +O 9.59816740 10.40981520 7.22662060 -0.07461702 0.06411221 -0.18141311 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=0.1 energy=-143.79004121 stress="0.00028385140820050097 9.02082817360257e-05 8.834331880921178e-06 9.02082817360257e-05 0.00020736354886648464 2.0137779806005268e-05 8.834331880921178e-06 2.0137779806005268e-05 0.0002832632021389686" free_energy=-143.79004121 pbc="T T T" +C 10.26827440 9.73304500 11.97841440 0.22686607 0.01473546 0.05765839 +C 11.41396100 8.76318900 11.71587100 0.30108959 -0.13369709 -0.07872994 +C 8.89084260 9.10958340 11.77805700 0.04985125 0.04614600 0.09564086 +C 12.80691400 9.40390560 11.78701780 -0.62748999 0.42860592 0.10313662 +C 9.93465500 10.75077220 7.09814180 0.02350808 0.06831907 -0.21265225 +C 9.66555760 10.64874840 8.58890240 0.34944949 0.07740683 -0.04296342 +C 11.33831620 10.24528120 6.74797580 -0.21300074 0.01789368 -0.02821803 +H 10.35153260 10.14591080 12.99572020 -0.05804358 0.02718517 0.07536267 +H 10.36977180 10.59257940 11.30197460 -0.02824692 0.12614773 -0.11727437 +H 11.28495380 8.31030920 10.71821520 -0.04066000 -0.01615703 -0.07930689 +H 11.36667620 7.92184180 12.42393260 -0.03832835 -0.07697048 0.09837375 +H 8.89620340 8.48266140 10.87006840 0.01305582 -0.11866150 -0.16418967 +H 8.65343580 8.44596620 12.61994880 -0.02776343 -0.12290073 0.09986017 +H 12.88924860 10.22214280 11.05377620 0.03709627 -0.00000455 -0.02258146 +H 12.98078720 9.84434540 12.77923040 0.05336620 0.00808316 0.06508382 +H 13.59883380 8.69139600 11.58761680 0.35107008 -0.35850349 -0.08962443 +H 7.90492800 10.51166260 10.84524900 0.01164069 -0.03016421 0.02910933 +H 9.16963460 10.17643920 6.55090960 -0.00203737 -0.01679291 0.01126811 +H 9.82879300 11.80247100 6.77299980 -0.01290382 -0.01324655 0.03125927 +H 9.77634480 9.60902240 8.91372880 -0.00134805 -0.19152318 0.07151539 +H 10.42334860 11.23924100 9.14206520 -0.02929124 0.00319318 0.00601673 +H 11.44833920 9.18653760 7.01232680 0.02837416 -0.13209352 0.03541116 +H 11.54682360 10.34249860 5.67502580 -0.00891558 0.02166760 -0.04573778 +H 12.10807000 10.80437120 7.29119180 0.13441118 0.09655192 0.07835536 +H 8.20257900 11.95793620 8.73655860 -0.02802980 0.08885659 -0.01575323 +O 7.84583140 10.06750180 11.72038800 -0.22586840 0.19352078 -0.05722174 +O 8.34459900 11.02749000 8.97967320 -0.23785162 -0.00759784 0.09620159 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=0.1 energy=-143.6095478 stress="0.0002296907876587585 1.2824903155645899e-05 5.591893480212242e-05 1.2824903155645899e-05 0.000275511416325368 7.698539499247698e-06 5.591893480212242e-05 7.698539499247698e-06 0.0002859923207287884" free_energy=-143.6095478 pbc="T T T" +C 10.41856440 9.41606860 12.41721660 0.17090776 -0.11042389 -0.05510844 +C 11.58091180 8.56090880 11.90161660 0.01126072 0.09467372 0.11810632 +C 9.05805060 8.79759380 12.13546520 0.10081300 0.11990187 -0.10089188 +C 12.93925500 9.25121180 12.04476920 -0.18172874 -0.06194798 -0.12405925 +C 9.31683780 11.45454440 7.87430080 -0.02413600 -0.35081375 0.20995445 +C 9.74485540 10.45371860 6.80787560 -0.09670900 -0.00099542 -0.15404989 +C 10.09534080 11.25725340 9.17840020 -0.06060043 -0.04527416 -0.23628151 +H 10.52450880 9.58667880 13.49742080 -0.00061304 0.00544386 0.13810917 +H 10.47128780 10.40887820 11.94312500 -0.03356163 0.11116024 -0.06774228 +H 11.40400920 8.31163120 10.84348720 0.00868737 -0.01903445 -0.09781993 +H 11.59254240 7.60128420 12.44251880 0.00042768 -0.06432906 0.02383764 +H 8.96323340 8.58002340 11.05516060 0.00847709 -0.04701822 -0.11346210 +H 8.95051100 7.84548580 12.66652000 -0.01409547 -0.17087723 0.09077513 +H 12.97409220 10.16896780 11.44186180 0.00412412 0.09309129 -0.03173232 +H 13.13880480 9.52993960 13.08532500 0.02364307 0.03004999 0.16564785 +H 13.75574180 8.60318660 11.70710220 0.10945882 -0.08237063 -0.03204500 +H 8.03512820 10.47499820 12.14929940 0.02313840 -0.02436689 -0.00459189 +H 9.45257160 12.46798560 7.48949460 0.03533294 0.26161556 -0.10315632 +H 8.23626120 11.32576760 8.06786100 0.00397405 0.02745215 -0.00212053 +H 10.80717820 10.59363160 6.56062340 0.05575482 0.02187810 -0.03583211 +H 9.63726040 9.41878980 7.18850660 -0.02061361 -0.00850713 0.03484966 +H 11.17214480 11.40970060 9.02957780 0.11326457 0.01098400 -0.02040483 +H 9.76792760 11.95954120 9.94762900 -0.07444455 0.17077218 0.18347228 +H 9.95774480 10.24089520 9.57102120 -0.01065215 -0.08404027 0.01449677 +H 8.11203120 10.45524920 5.72663340 -0.87286469 -0.14406599 0.14848804 +O 7.96795320 9.60288100 12.57826660 -0.22340114 0.12168886 0.12092043 +O 9.04187160 10.60858460 5.56440340 0.94415601 0.14535323 -0.06935943 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=0.1 energy=-143.64255891 stress="0.0003662705861398624 5.634372567172091e-06 2.8046876615614637e-05 5.634372567172091e-06 0.00022581887371402593 4.455426391402253e-06 2.8046876615614637e-05 4.455426391402253e-06 0.00015932389518487724" free_energy=-143.64255891 pbc="T T T" +C 10.36738520 9.74833520 11.97053400 -0.30849350 0.01340179 -0.01289939 +C 11.51189160 8.81307120 11.61539260 0.27505971 0.02988687 -0.06838060 +C 8.99035840 9.11913100 11.76156160 0.04419261 0.17037557 0.17375915 +C 12.87732260 9.50960040 11.61260480 -0.23621009 -0.10972196 -0.38070438 +C 8.99949220 10.87875240 7.46037560 -0.21987464 -0.11627924 -0.10203180 +C 10.27093200 10.38917780 8.13400880 -0.11475038 -0.13033443 -0.16025151 +C 7.75782080 10.10529740 7.92241920 0.16551168 0.01752797 -0.55530297 +H 10.45300320 10.08708480 13.01195340 0.01499036 0.02439322 0.14658375 +H 10.43292360 10.65801440 11.35196780 0.02987405 0.12451296 -0.10067927 +H 11.33027000 8.36909780 10.62395320 -0.01174492 -0.01541703 -0.10262081 +H 11.52727260 7.97182420 12.32049660 -0.00851083 -0.14873031 0.12961219 +H 8.90136300 8.75079620 10.72433480 -0.02364118 -0.03189942 -0.12275610 +H 8.86231020 8.25335700 12.42770460 -0.03122712 -0.03954103 0.01926371 +H 12.90478180 10.30154720 10.84702620 0.00445817 0.00500163 0.02305413 +H 13.09174080 9.96744300 12.57689520 0.06984392 0.16074629 0.35309266 +H 13.68567780 8.80435060 11.38610660 0.08505429 -0.07974112 -0.01151427 +H 8.02914600 10.82261320 11.58342660 0.07509851 0.43057316 -0.26984079 +H 8.87747840 11.94754240 7.67277820 -0.00008825 0.18731636 0.05267223 +H 9.10760080 10.79171080 6.36343960 0.00637795 -0.02142128 0.02373337 +H 10.16152300 10.45292520 9.21813940 -0.02565097 0.01767245 0.30492656 +H 10.43972460 9.32321800 7.89271160 0.01503882 -0.10131185 -0.02481737 +H 7.58410240 10.22678260 8.98695940 -0.07625667 0.05875557 0.50509210 +H 6.85577460 10.44675760 7.39453740 0.00779583 0.01274255 0.01352926 +H 7.86501940 9.02998420 7.72418120 0.00448115 -0.09396100 -0.00333180 +H 11.58805400 11.12670120 6.87561900 -0.00354794 -0.01311312 -0.06867130 +O 7.90407180 10.00625460 12.08033200 0.01856433 -0.52785964 0.23302127 +O 11.42252840 11.16958640 7.83274120 0.24365513 0.17642506 0.00546199 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=0.1 energy=-143.65312396 stress="0.00030403219824589266 -1.0430497975719807e-06 -3.189005465233163e-06 -1.0430497975719807e-06 0.00019631630240799983 6.0496326523353553e-05 -3.189005465233163e-06 6.0496326523353553e-05 0.00024069376933452257" free_energy=-143.65312396 pbc="T T T" +C 10.41442960 9.70845920 11.91681920 -0.00745272 -0.04551463 -0.03811740 +C 11.56838620 8.75785920 11.60414760 0.12872631 0.16170636 0.04380380 +C 9.06198580 9.01378020 11.91574660 -0.18701184 0.04918122 -0.00750163 +C 12.92393240 9.46793460 11.54568580 -0.21117104 -0.26541871 -0.42898496 +C 9.11414840 11.17024680 8.32497420 0.16766500 -0.06144810 0.04143531 +C 10.07082140 10.35211500 7.45755900 -0.28666370 -0.02362417 0.07180963 +C 7.75500460 10.50126360 8.50056840 0.21480367 -0.25500979 -0.34197132 +H 10.56922920 10.19317900 12.89213360 0.01631939 0.03875501 0.08436856 +H 10.40062740 10.51590060 11.16680440 0.01147790 0.08295205 -0.06570324 +H 11.37518740 8.25274760 10.64616500 -0.00967099 -0.03788867 -0.12732735 +H 11.60167660 7.96322600 12.36212200 -0.00596285 -0.12354042 0.12858903 +H 8.91065500 8.47514180 10.96003920 0.02222786 -0.01506730 -0.05227800 +H 9.01306500 8.26059680 12.71528680 0.00480250 -0.03113101 0.06045429 +H 12.93242460 10.21894560 10.74357980 -0.00379306 0.08723541 -0.03173297 +H 13.15203520 9.96873780 12.48264420 0.08137919 0.21175565 0.39601249 +H 13.73297200 8.75846880 11.33317840 0.09542088 -0.06707714 0.00816641 +H 7.90793600 10.52440860 11.43643780 -0.02501645 0.39292859 -0.46167380 +H 9.59811460 11.33460320 9.30091220 0.00041657 -0.00674327 0.04347461 +H 8.98784980 12.16456220 7.87727840 -0.03797914 0.20297429 -0.10006578 +H 10.20094200 9.35243380 7.89281260 0.01537907 -0.13175153 0.05497553 +H 9.63714180 10.21274640 6.45036140 -0.05379663 -0.02219647 -0.09332291 +H 7.86546420 9.50670240 8.95457960 -0.02846301 -0.07559632 0.06978288 +H 7.09026340 11.08959760 9.12933340 -0.24211525 0.21534803 0.21442770 +H 7.25336520 10.35693140 7.52941740 -0.00742642 0.02397095 0.04404386 +H 11.32874280 11.77931240 6.98110600 -0.02342781 0.22629324 -0.10859932 +O 7.95917260 9.90062020 12.16665800 0.09149655 -0.43576369 0.47545398 +O 11.38204300 10.89640760 7.37575600 0.27983601 -0.09532959 0.12048061 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=0.1 energy=-143.84767456 stress="0.00029385723389529567 -3.198942571912482e-05 -2.6089264727336112e-05 -3.198942571912482e-05 0.0002601692251581256 2.7542113289586206e-05 -2.6089264727336112e-05 2.7542113289586206e-05 0.0001778925658381446" free_energy=-143.84767456 pbc="T T T" +C 10.49462160 9.80176080 11.68457360 -0.11575497 -0.34670431 -0.27974690 +C 11.58707860 8.73565920 11.57619220 -0.00350034 0.16479870 -0.10655983 +C 9.07748100 9.21783080 11.63374480 0.11105428 0.55632498 0.32908086 +C 12.99433620 9.32117780 11.62956680 0.04982019 0.01227086 0.05036907 +C 9.59512620 9.88157180 7.82143040 0.00787210 0.08631030 0.11618746 +C 9.28538660 11.33868640 8.15463240 0.02224160 -0.14282418 -0.06075523 +C 10.73079400 9.73161880 6.81299260 -0.12223408 0.43701875 0.11951280 +H 10.61190800 10.38147480 12.60540140 0.01114096 0.12282094 0.22417050 +H 10.60479440 10.51487660 10.85222560 0.02741408 0.10759395 -0.07918440 +H 11.45950340 8.17030960 10.63683720 -0.02924535 0.00000996 -0.03936842 +H 11.46407660 8.00445700 12.38288060 -0.03478568 -0.17764739 0.20140821 +H 8.96900600 8.56795000 10.75790700 -0.02166623 -0.23621988 -0.35143445 +H 8.90265860 8.59409820 12.51966000 -0.05074358 -0.09489840 0.11970761 +H 13.15475300 10.04805020 10.82190780 -0.00170793 0.06968880 -0.09529268 +H 13.17073180 9.84817020 12.57867680 -0.00857950 0.02354822 0.04945001 +H 13.76674040 8.54658800 11.53436200 0.04205952 -0.07067538 -0.00700066 +H 8.15498820 10.74220080 10.82596660 0.03869435 0.21176014 -0.35868436 +H 9.84034920 9.35367660 8.75473840 0.02595926 -0.03456005 0.04585116 +H 8.68276140 9.40877400 7.43310800 -0.15497420 -0.08936722 -0.09324559 +H 10.15027300 11.81140140 8.63708580 0.07296745 0.05784758 0.09374404 +H 9.07974280 11.90627400 7.23233760 -0.03971713 0.06868672 -0.10490307 +H 11.65224520 10.19753940 7.18606420 0.10750346 0.03213124 0.03871528 +H 10.94482040 8.68716260 6.61306760 0.08790605 -0.44198854 -0.08444572 +H 10.48231620 10.21397820 5.85825460 -0.01697481 0.03659935 -0.09327289 +H 7.38910760 11.17488640 8.66091440 -0.45996949 -0.18724264 -0.24041793 +O 8.06772540 10.22941340 11.65065260 0.00062268 -0.33378769 0.36779380 +O 8.19494240 11.49418240 9.08058380 0.45459730 0.16850521 0.23832132 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=0.1 energy=-143.66166473 stress="0.00035455312018993105 9.4436230085826e-05 6.429658170181184e-05 9.4436230085826e-05 0.00023102905459647562 -2.5211858340455945e-05 6.429658170181184e-05 -2.5211858340455945e-05 7.944660928608652e-05" free_energy=-143.66166473 pbc="T T T" +C 10.26029240 9.74973700 11.82661220 -0.17634879 -0.22617561 -0.04319350 +C 11.48679820 8.87577120 11.58988180 0.15025210 -0.13239923 0.03155625 +C 8.94452340 8.99028840 11.63641300 0.25882990 -0.01987707 0.09212579 +C 12.80976380 9.62202920 11.76655800 -0.11499038 -0.12119473 0.09013176 +C 10.54502800 10.76266840 8.00051460 -0.26728496 0.00365293 0.09970459 +C 9.02839200 10.58811600 7.88429380 0.35161448 -0.40223491 -0.32859696 +C 10.95559720 12.23074900 7.93693880 0.17670933 -0.30640042 -0.26204930 +H 10.28370420 10.16377060 12.83930500 0.00959883 0.13037049 0.26142311 +H 10.27897760 10.60747520 11.14124580 0.00424502 0.18501726 -0.15140791 +H 11.44246320 8.44699900 10.57528100 -0.02241399 -0.01733595 -0.07847649 +H 11.46198440 8.01019820 12.27680780 -0.02617431 0.03119258 0.00027475 +H 8.92028160 8.53774420 10.63464900 -0.03454102 -0.06989006 -0.18174802 +H 8.88287120 8.17020580 12.37035660 -0.03947716 0.02100754 0.02856393 +H 12.88711840 10.45867120 11.06623140 0.01223950 0.19953232 -0.17115271 +H 12.89817760 10.03499020 12.77984920 0.00314106 0.04322563 0.10828169 +H 13.67438020 8.96734800 11.59935040 0.05667415 -0.07269733 -0.02309588 +H 7.64638040 10.32669840 11.06000120 -0.13405094 0.41611597 -0.64819860 +H 10.87174640 10.31036400 8.94669820 0.04402437 -0.02397073 0.09937913 +H 11.03724460 10.19335640 7.19985140 0.06215311 -0.07005172 -0.14397859 +H 8.52371140 11.16796220 8.65776900 -0.17989635 0.15549546 0.28353089 +H 8.68332380 10.97291080 6.90793660 -0.05668081 0.06993675 -0.05560551 +H 10.48534920 12.80387140 8.73057520 -0.19817031 0.26426155 0.36141306 +H 12.04003600 12.34264400 8.03797700 0.14384495 0.02564609 0.02971894 +H 10.66814380 12.68181760 6.98081960 -0.06310784 0.09368736 -0.14955657 +H 8.96943480 8.68436240 7.37588140 0.31393718 -0.37166842 -0.55273185 +O 7.78810340 9.80490400 11.85035300 0.03487804 -0.36738681 0.67187501 +O 8.58981380 9.22934800 8.06734800 -0.30900516 0.56214106 0.63181299 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=0.1 energy=-143.63674822 stress="0.0003404036190015537 4.5261738973441405e-05 1.78784908156363e-05 4.5261738973441405e-05 0.0002462008588060905 6.136579371062559e-05 1.78784908156363e-05 6.136579371062559e-05 0.00011791831034562555" free_energy=-143.63674822 pbc="T T T" +C 10.33310420 9.74840420 11.94366520 -0.01263818 -0.27657625 -0.51734795 +C 11.51257940 8.81396840 11.64243160 0.05492205 0.35213926 0.31965694 +C 8.98112460 9.08324640 11.68052320 0.04452248 0.38627929 -0.11756068 +C 12.86541080 9.52760760 11.70855420 -0.14150142 -0.09432404 -0.08624953 +C 10.06822680 10.99593960 8.49184720 0.07308405 -0.06477760 -0.04815516 +C 9.30148780 10.35602920 7.34116420 0.02428910 -0.05359228 0.19525214 +C 11.24309720 11.86440480 8.04586840 -0.28827808 -0.10923082 -0.14862384 +H 10.36974220 10.10180660 12.97313220 0.02857988 0.11889134 0.39385057 +H 10.41217700 10.64248520 11.30320980 -0.00933988 0.04820775 0.00388056 +H 11.38493960 8.37063080 10.64937060 -0.04952716 -0.09742727 -0.28766046 +H 11.50235800 7.97556940 12.35092280 -0.00194075 -0.16187966 0.10818375 +H 8.98922000 8.60135780 10.68543060 0.02706537 -0.05630305 -0.10034822 +H 8.79567040 8.29406340 12.41296240 -0.08668066 -0.18523673 0.20316694 +H 12.90978980 10.33914400 10.96975780 0.01552350 0.09402579 -0.06358617 +H 13.04064280 9.97053080 12.69617920 0.00215706 0.04214984 0.13038402 +H 13.69358780 8.84074220 11.49605960 0.08946700 -0.06670670 -0.00661038 +H 7.86829240 10.54700420 10.99601880 0.02075802 0.30584669 -0.47598753 +H 9.36113720 11.58983920 9.08505660 -0.11616772 0.11396520 0.09828520 +H 10.43433960 10.19449620 9.15253520 0.03343440 -0.05361503 0.03035164 +H 8.90571840 11.12316360 6.67142740 -0.10700328 0.21862676 -0.16521299 +H 9.97381580 9.72026560 6.74443080 0.12939927 -0.11957089 -0.11467500 +H 10.90947580 12.68069880 7.39217740 -0.03757012 0.09463953 -0.04911306 +H 11.75207520 12.30765600 8.90111380 0.14771894 0.13413512 0.25218839 +H 11.97777700 11.27767040 7.48863820 0.18837411 -0.13809427 -0.13337318 +H 8.46306480 8.84018340 8.27781760 0.06383083 -0.15026796 0.09629934 +O 7.87508080 9.98986920 11.78098220 0.01278555 -0.41306304 0.54815264 +O 8.15587400 9.61423440 7.78035440 -0.10526434 0.13175902 -0.06514800 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=0.1 energy=-143.65927898 stress="0.00029760660204985063 1.2966560446766945e-05 -3.8768253882637114e-05 1.2966560446766945e-05 0.00026880256796217507 7.139008178941467e-05 -3.8768253882637114e-05 7.139008178941467e-05 0.00015432471475993717" free_energy=-143.65927898 pbc="T T T" +C 10.35762440 9.72734540 11.83146060 -0.15828517 -0.26187501 0.12669759 +C 11.52103660 8.75398500 11.69450120 0.27905675 -0.06020409 0.00375219 +C 8.99266200 9.04161240 11.74812640 0.06968038 0.42426192 -0.37349477 +C 12.88825640 9.44363180 11.63297580 -0.23798419 -0.08229391 0.01010120 +C 9.42111680 11.36081600 8.29338680 0.02859952 -0.18362679 -0.03268977 +C 9.90677540 10.14513660 7.49958360 -0.03649866 0.26402939 -0.04384148 +C 9.15337220 12.57776680 7.41459020 0.00859016 -0.08317838 0.20873813 +H 10.42860940 10.26737020 12.78359360 0.01227458 0.11319135 0.15995440 +H 10.42087660 10.48649720 11.04276280 -0.00989289 0.17707699 -0.20189674 +H 11.38598760 8.13018620 10.79544480 -0.02984548 -0.03916428 -0.11334426 +H 11.51242880 8.03928540 12.53183420 -0.03674307 -0.03376445 0.09502741 +H 8.92683420 8.46524080 10.80782140 -0.00450074 -0.05552511 -0.02878871 +H 8.85664880 8.34884940 12.57719820 -0.04048164 -0.22889786 0.30518192 +H 12.94070100 10.13466540 10.78412780 0.00788927 0.14744616 -0.15077283 +H 13.07902800 10.02631020 12.54122860 0.02382470 0.08511865 0.13379017 +H 13.70367340 8.72293500 11.51834460 0.11953332 -0.14051264 0.00494496 +H 7.91181960 10.52072640 11.04218020 0.02403960 0.16947445 -0.27183434 +H 8.50658180 11.06897260 8.83353360 -0.08101447 -0.00624728 0.02650397 +H 10.17256760 11.60723520 9.05924100 0.07633790 0.04507977 0.07189838 +H 9.17083560 9.89235660 6.72163520 -0.03765653 -0.06192127 -0.00911512 +H 10.85070780 10.39710100 6.97847460 0.03710347 -0.01702139 -0.01370365 +H 8.36344140 12.37341440 6.68913000 -0.21120283 -0.05203875 -0.20032793 +H 8.84149180 13.44013940 8.01363400 -0.04234935 0.09902957 0.06694945 +H 10.04695420 12.86830160 6.85840360 0.24858445 0.08484488 -0.15299567 +H 10.76878980 9.11296620 8.92674940 0.33655666 0.07281068 0.29417260 +O 7.90181700 9.97270120 11.83922740 -0.00568462 -0.22842067 0.33029394 +O 10.05575980 8.96746300 8.29320700 -0.33993110 -0.14767191 -0.24520103 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=0.1 energy=-143.64170636 stress="0.0002584959514595858 4.578648761169091e-05 7.893324516048262e-06 4.578648761169091e-05 0.0002533570486113537 -9.29411265067937e-06 7.893324516048262e-06 -9.29411265067937e-06 0.0002148330000147759" free_energy=-143.64170636 pbc="T T T" +C 10.32971720 9.76941560 11.86470440 -0.00844149 -0.19263158 0.24751249 +C 11.49031500 8.80736860 11.62015360 0.16682739 0.02730022 -0.02151241 +C 8.96843300 9.09062660 11.77763660 0.07986289 0.07156526 -0.18763198 +C 12.85192060 9.50784760 11.61009740 -0.32213216 -0.04696014 -0.02803949 +C 9.60711300 11.36054340 7.45784000 -0.01901652 -0.27111766 -0.10779950 +C 9.72671620 10.02109800 8.17996840 -0.01783571 0.07522266 -0.19687535 +C 9.92427280 12.53067500 8.36968960 0.11506089 0.16892549 0.05251883 +H 10.43035520 10.24453780 12.85610920 0.00078872 0.02521078 -0.03332244 +H 10.36908600 10.57964840 11.12350880 0.01340951 0.16566052 -0.15159093 +H 11.33873780 8.29304500 10.65804700 -0.02453818 -0.03692470 -0.08387880 +H 11.48796980 8.01549560 12.38679840 -0.02836960 -0.02044302 0.05217829 +H 8.88896780 8.52226200 10.83108260 0.02754914 -0.02967488 -0.05807911 +H 8.83642880 8.37155800 12.59097320 0.01522317 -0.16095825 0.19564657 +H 12.88489960 10.27679380 10.83056480 0.01748446 0.14244936 -0.15295459 +H 13.04614880 10.00386180 12.56435240 0.05289680 0.11497745 0.23930564 +H 13.66938440 8.80973060 11.42279800 0.18904081 -0.19842898 -0.04445405 +H 7.97244560 10.68846000 11.22329560 0.00801072 0.02850973 -0.03089281 +H 10.27983360 11.34756640 6.58770780 0.05732070 0.01777995 -0.04870961 +H 8.58504760 11.45784420 7.05789760 -0.09692760 0.01853871 -0.03093790 +H 10.74267220 9.89499120 8.57420820 0.14868705 -0.02441906 0.05445812 +H 9.04138060 10.00454820 9.04151320 -0.14541604 -0.00190701 0.18698720 +H 10.95363540 12.47788060 8.74930220 0.10161467 -0.02269767 0.02460886 +H 9.81479040 13.49185020 7.85425640 -0.00657412 0.08115579 -0.07656735 +H 9.26082320 12.55803360 9.24086800 -0.15162045 -0.01746761 0.17557601 +H 8.59034500 8.91761520 7.01735360 -0.16595776 0.01447534 -0.06284928 +O 7.87686820 10.00252520 11.90726260 -0.17992780 0.11022250 0.06895403 +O 9.50381780 8.88446680 7.34224780 0.17298050 -0.03836320 0.01834957 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=0.1 energy=-160.49845673 stress="0.0002968799281083605 -4.0646367669179265e-05 1.9751723742042013e-05 -4.0646367669179265e-05 0.00024087571556705118 4.8949946580071835e-05 1.9751723742042013e-05 4.8949946580071835e-05 0.00014250627367536731" free_energy=-160.49845673 pbc="T T T" +C 10.72536020 9.28295440 11.83326700 0.09283958 0.00862177 -0.06684734 +C 11.99196060 8.42754140 11.75445740 -0.18866042 0.12494080 0.13734699 +C 9.43298320 8.47521980 11.87613860 -0.19663943 -0.03430389 -0.07607327 +C 13.26134400 9.26503400 11.65751660 -0.03688405 -0.30614188 -0.40533749 +C 9.68658720 10.71901300 8.02876360 -0.09052566 0.13834726 0.06016658 +C 8.89482460 12.00387080 8.27011960 0.27956864 -0.06650043 0.05420978 +C 9.70219160 10.30431740 6.56712500 -0.12993252 -0.00146311 0.10274843 +C 9.03363120 12.57569560 9.67884760 -0.04306138 0.01183548 -0.14536904 +H 10.76634320 9.95128780 12.70484860 0.01282414 0.08927271 0.10021480 +H 10.68354620 9.93804680 10.94790360 0.01542668 0.03553534 -0.05563078 +H 11.91114800 7.76466240 10.88350180 0.02684506 -0.12721407 -0.20570299 +H 12.04603380 7.76005860 12.62685240 0.02422102 -0.06867584 0.13347388 +H 9.50130220 7.62133680 11.16881440 0.02929201 -0.00644999 -0.03626925 +H 9.27360140 8.03719100 12.87372460 -0.00358765 0.00964851 0.02638900 +H 13.20833660 9.94365680 10.79474400 0.01710801 0.08243206 -0.06920376 +H 13.40432760 9.87176920 12.54513900 0.06890028 0.29709189 0.42477229 +H 14.15222100 8.63630400 11.52667900 0.07319272 -0.03168983 0.02570828 +H 8.36156940 9.55858400 10.68065900 0.08170878 0.28039292 -0.85397472 +H 10.72388540 10.86641080 8.38550160 0.09327349 0.03712977 0.00751479 +H 9.24094060 12.74495600 7.53643800 0.01455087 0.09363533 -0.09135493 +H 7.84393520 11.79485660 8.03910320 -0.21514663 -0.03652654 -0.04658920 +H 8.67665800 10.16822740 6.20113820 -0.08948784 -0.01912733 -0.04230134 +H 10.19168160 11.06497380 5.95576460 0.12816602 0.19144461 -0.16429052 +H 10.24693340 9.36458380 6.42541520 0.09569809 -0.17570667 -0.02011657 +H 10.07344100 12.83950120 9.90155540 0.18819494 0.02876288 0.00898882 +H 8.70400060 11.86920000 10.44200120 -0.09525757 -0.19063557 0.17739711 +H 8.43294760 13.48498420 9.79065280 -0.07481622 0.11907098 0.00790973 +H 9.53101680 8.85523460 8.67723740 0.09354374 -0.18296671 -0.05097955 +O 8.26922780 9.25967480 11.59137160 0.02544775 -0.33441285 0.93307170 +O 9.06781580 9.69235560 8.83443040 -0.19680246 0.03365240 0.13012854 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=0.1 energy=-160.56751768 stress="0.0003885984241170123 3.127881118061563e-05 -4.8824086548548404e-05 3.127881118061563e-05 0.0001938374933001644 2.0981769153025455e-05 -4.8824086548548404e-05 2.0981769153025455e-05 0.00014737012569944" free_energy=-160.56751768 pbc="T T T" +C 10.98230520 9.71983660 11.83847200 -0.02452155 -0.15813415 0.01771943 +C 11.95638380 8.55346680 11.65831200 0.15658385 0.30418593 0.13491467 +C 9.51362700 9.29487480 11.86836700 0.15972299 -0.18637827 0.05505678 +C 13.41818700 9.00334240 11.56217520 -0.33192865 0.22024018 -0.01725655 +C 9.30829440 11.08901000 8.00021600 -0.04046157 -0.14508382 0.09082372 +C 8.84061020 9.63649200 8.07128780 -0.36992231 0.28309920 -0.15756121 +C 10.68161600 11.22196900 7.36238220 -0.07165266 0.14680968 0.09089165 +C 7.42152280 9.44917980 8.61879520 0.29170133 0.48213987 0.03605466 +H 11.21523680 10.27421080 12.75746980 0.03779160 0.07758189 0.14163960 +H 11.11284980 10.42529120 11.00887400 0.03101597 0.15452178 -0.19440961 +H 11.68860340 8.00072560 10.75431620 -0.09793729 -0.18918615 -0.30906839 +H 11.84710580 7.84644860 12.48855720 -0.04290831 -0.16688745 0.19896273 +H 9.31762420 8.61778600 11.01196280 -0.04107190 -0.01768762 -0.06463063 +H 9.30231060 8.71072820 12.77867920 -0.01728482 0.01361328 0.02890326 +H 13.55112540 9.70718140 10.72589320 0.03027476 -0.00486421 -0.03841450 +H 13.72892020 9.52731320 12.47540300 0.04416972 0.03237511 0.10344527 +H 14.09546600 8.16224240 11.40718720 0.17349868 -0.22557139 -0.03673743 +H 8.76760200 10.88708460 11.05218120 0.07186458 0.27319588 -0.43016523 +H 8.56936720 11.67118820 7.42013940 -0.07337481 0.04109358 -0.07301702 +H 8.89501120 9.23337960 7.05107260 0.03083695 -0.06901832 -0.13425378 +H 9.55861700 9.07288560 8.66905020 0.26645287 -0.19430673 0.22335385 +H 11.41593380 10.62465520 7.90998660 0.15678745 -0.11917393 0.12441506 +H 10.66084780 10.88036140 6.32543140 -0.00843861 -0.08696813 -0.26128569 +H 11.02122080 12.26756860 7.35892480 0.01801498 0.07370224 0.00058067 +H 6.69921600 10.04614020 8.04499740 -0.05722675 0.03241379 -0.05924619 +H 7.35289880 9.76147620 9.66887860 -0.02139566 -0.00489868 0.04159952 +H 7.11859380 8.40956160 8.55735540 -0.13110692 -0.46621152 -0.02135845 +H 9.65235980 12.51501220 9.33966760 0.03189119 0.12202190 -0.00143507 +O 8.60760220 10.38975440 11.87139120 -0.13737352 -0.14234727 0.41754727 +O 9.32595840 11.60096860 9.35413180 -0.03400162 -0.08027667 0.09293161 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=0.1 energy=-160.3650358 stress="0.00027354306904139294 6.480782371431294e-05 -4.2827019886071226e-05 6.480782371431294e-05 0.000219069811307535 -4.824820122603053e-05 -4.2827019886071226e-05 -4.824820122603053e-05 0.00017540764629287494" free_energy=-160.3650358 pbc="T T T" +C 10.75453700 9.55759920 12.10222880 -0.12213899 -0.14996136 0.01805104 +C 11.87049660 8.55860480 11.81255940 0.11108773 0.06132857 0.04598614 +C 9.42877480 8.88250060 12.43283300 0.12694319 0.07013527 0.08331783 +C 13.22763200 9.22713620 11.59963660 -0.09319753 -0.13691517 0.04282938 +C 9.41262800 10.21748320 7.90064700 0.04454778 -0.02997574 0.14748130 +C 8.54351680 11.46945600 7.96491840 -0.03133286 -0.21279196 -0.50667802 +C 8.82099680 9.05236220 8.68913620 -0.06414431 0.35065443 -0.02825638 +C 8.98745460 12.56600220 7.00051240 -0.19769949 0.01310049 0.03506154 +H 11.03480840 10.21013040 12.93628120 0.07731964 0.14460960 0.19773564 +H 10.61938660 10.20731540 11.22601820 -0.01964176 0.11977946 -0.17840147 +H 11.60516980 7.96993280 10.92379920 -0.05256616 -0.10662015 -0.15529810 +H 11.94427960 7.83540120 12.63938960 0.00614736 -0.06307589 0.09372907 +H 9.17130620 8.15608920 11.64734420 -0.05308748 -0.17069402 -0.19256398 +H 9.50789400 8.32083720 13.37357380 0.02396477 -0.05737829 0.08790728 +H 13.18721920 9.95130000 10.78101820 -0.02040332 0.16202339 -0.19919474 +H 13.54148980 9.76969380 12.49772040 0.05220685 0.09682622 0.15799199 +H 14.00955300 8.49540320 11.36433460 0.08043474 -0.09096862 -0.02883735 +H 8.30321600 10.38266500 11.86566600 -0.01713767 0.20506196 -0.26171975 +H 9.52620660 9.91422040 6.84345640 -0.00127802 -0.00913465 -0.11765584 +H 7.50293660 11.17547180 7.74946780 -0.01055098 0.00135870 0.00558411 +H 8.56373220 11.83418780 8.99037380 0.00402978 0.15995347 0.46114343 +H 8.61096460 9.35600040 9.72168740 -0.01468540 0.02199158 0.09970975 +H 7.88303920 8.71418740 8.23853440 -0.17773826 -0.07023013 -0.09526986 +H 9.50525700 8.20482720 8.71885960 0.23417834 -0.28470512 -0.00104893 +H 8.91933040 12.22888160 5.95750820 -0.01571208 -0.05329306 -0.08926425 +H 10.02215680 12.85414100 7.18908600 0.26130658 0.07324184 0.06648982 +H 8.36039340 13.46334220 7.09870400 -0.01845908 0.01895809 0.01201929 +H 11.31188480 9.85094620 8.29981440 0.30145354 -0.37843415 -0.05438144 +O 8.35409900 9.80211380 12.63806960 -0.08853411 -0.07486972 0.29279980 +O 10.70867280 10.59265180 8.42115140 -0.32531279 0.39002494 0.06073269 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=0.1 energy=-160.40225008 stress="0.00028139553039719403 3.9132945260862474e-05 2.6164031765155067e-05 3.9132945260862474e-05 0.00026397301303074914 -5.0090732169046017e-05 2.6164031765155067e-05 -5.0090732169046017e-05 0.00022715433197263642" free_energy=-160.40225008 pbc="T T T" +C 10.78020080 9.52373860 11.94303700 -0.16424864 -0.05642450 -0.01484566 +C 11.92624500 8.52591700 11.80275200 0.06244687 0.16045601 0.29339531 +C 9.41590260 8.85729840 12.10979840 0.18039383 0.14405864 0.13737163 +C 13.28197680 9.21444540 11.67344400 -0.07688938 0.04123877 -0.03450114 +C 8.94423980 11.21265300 8.33028300 0.20427679 -0.18343721 0.22135903 +C 9.17858120 9.93748620 7.52734840 0.06320015 -0.08284866 0.07648357 +C 8.41583600 12.35203740 7.47917600 -0.29157472 0.05094697 0.40870611 +C 9.63226980 8.73964900 8.36862040 0.31029355 0.39543659 -0.40465984 +H 10.95713000 10.19925300 12.79301580 0.03175631 0.05192705 0.09505656 +H 10.74626200 10.16125400 11.04464900 0.01056125 0.04786895 -0.10175356 +H 11.74533100 7.89638800 10.92658340 -0.04137780 -0.19157602 -0.25211237 +H 11.93689400 7.84558200 12.67190860 0.00452608 -0.02254750 0.01869865 +H 9.30642480 8.04328880 11.37782600 -0.01884268 -0.18702118 -0.16377546 +H 9.31951160 8.41190660 13.10996560 0.00569296 -0.06034612 0.06219305 +H 13.29321160 9.90076420 10.81569360 -0.00998867 0.05320358 -0.08313222 +H 13.51686720 9.80579580 12.56725060 -0.00115551 0.07183888 0.11636181 +H 14.09348020 8.49571960 11.53313260 0.16510559 -0.17172631 -0.03050917 +H 8.39799220 10.21357820 11.13717060 0.01512686 0.04339839 -0.05116409 +H 8.20671760 10.98146140 9.13431460 -0.00892242 0.06530358 -0.06230943 +H 8.24415100 9.69216880 7.00364580 -0.11419213 -0.01694349 -0.05623077 +H 9.92559320 10.16335080 6.74915420 0.04739667 -0.00442780 -0.01793868 +H 9.08739400 12.55897200 6.65036220 0.27402414 0.09238033 -0.32530728 +H 7.42402480 12.10163340 7.08241320 -0.08835470 -0.01683522 -0.08728370 +H 8.30032960 13.26847760 8.08220380 0.01895060 -0.00150268 -0.04883235 +H 8.89167160 8.47976840 9.11682200 -0.37817339 -0.12338705 0.36653550 +H 10.57497220 8.96570140 8.87964800 0.06975812 0.01348664 0.07194832 +H 9.79902860 7.85978000 7.74057220 -0.00522246 -0.15180163 -0.11311839 +H 10.12751360 12.43514420 9.33172920 -0.05812634 0.56956885 0.26342658 +O 8.32639540 9.77789520 12.00489020 -0.13404755 0.07499401 0.04420423 +O 10.20862120 11.55644780 8.95059060 -0.07239340 -0.60528186 -0.32826621 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=0.1 energy=-160.34889132 stress="0.0002984056213236188 2.8987746667286782e-05 -1.740940395577142e-05 2.8987746667286782e-05 0.0003281754602919244 1.9997682892165693e-05 -1.740940395577142e-05 1.9997682892165693e-05 0.00018150151876189456" free_energy=-160.34889132 pbc="T T T" +C 10.85062900 9.51092460 12.09529300 0.08189935 -0.06955762 -0.09864625 +C 11.97404100 8.50489600 11.84700000 0.07907574 0.01695303 0.11835949 +C 9.48485760 8.86102380 12.25272760 -0.08095310 0.32413277 -0.28017785 +C 13.33967280 9.16767080 11.66326500 -0.15464790 -0.02403743 0.01400299 +C 9.11164140 10.54761140 8.50282800 0.03751127 -0.23773226 -0.03199809 +C 10.03008400 10.76276440 7.30536320 0.03054680 0.10243635 0.00735706 +C 8.66527860 9.09255480 8.64666460 0.22399441 0.18760328 -0.27565364 +C 10.57162340 12.19003580 7.19332360 -0.20752408 -0.25678602 -0.38835946 +H 11.07330220 10.11626900 12.98211860 0.02975673 0.11408555 0.17954725 +H 10.81696260 10.21407400 11.24292560 -0.03001982 0.02343610 -0.04214911 +H 11.73115660 7.90853720 10.95633940 -0.02903981 -0.08580716 -0.13951779 +H 12.02024360 7.78883820 12.68483480 -0.00416662 -0.01274159 0.03508050 +H 9.30445240 8.17054500 11.40969540 -0.02298325 -0.07127385 -0.06929411 +H 9.43585540 8.27275920 13.17134200 -0.03642640 -0.12509309 0.25692310 +H 13.32070780 9.87131680 10.82102460 0.01196564 0.08554387 -0.09788499 +H 13.63147880 9.73268580 12.55798180 0.02160602 0.05354425 0.09087832 +H 14.12428840 8.42994800 11.46294160 0.09675536 -0.10266578 -0.01790881 +H 8.55656860 10.48877520 11.66541200 0.13473453 0.43090920 -0.46601583 +H 9.67082220 10.83883680 9.41258560 0.07936442 0.06713959 0.15818185 +H 10.86565500 10.05051880 7.38342000 0.04833475 -0.05910980 0.02263818 +H 9.46876500 10.49342680 6.39682740 -0.03539150 0.00105977 -0.06152625 +H 8.13698280 8.77321840 7.73929240 -0.08021966 -0.04275165 -0.06516420 +H 9.53384540 8.43404980 8.78667200 0.04486478 -0.03966899 0.04040250 +H 8.00184120 8.96395780 9.50498920 -0.18419431 -0.04028751 0.22230233 +H 11.16440280 12.45532040 8.06528280 0.24162988 0.11170316 0.37018514 +H 9.75137040 12.90916000 7.10626520 -0.10781006 0.10044923 0.01066535 +H 11.21028620 12.29845320 6.30454620 0.02039282 -0.00381183 0.00778861 +H 7.31351440 11.18208520 8.99032200 -0.23387656 -0.07142801 0.21470351 +O 8.41638400 9.82243380 12.34380700 -0.07094856 -0.55625205 0.52561178 +O 7.98836620 11.42549720 8.34200260 0.09576914 0.18000848 -0.24033161 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=0.1 energy=-160.36263825 stress="0.00026122245485708193 6.141575699117829e-05 -3.3334196309351116e-05 6.141575699117829e-05 0.00024141355889144682 2.6316324587826616e-06 -3.3334196309351116e-05 2.6316324587826616e-06 0.00030412974055051196" free_energy=-160.36263825 pbc="T T T" +C 10.82481240 9.35180420 12.20796020 -0.02881219 -0.16577135 0.05949030 +C 11.98252800 8.44394260 11.78801540 0.10707129 0.27644316 0.20250316 +C 9.51948820 8.59080920 12.41550280 0.13464772 0.00923650 0.01358465 +C 13.29630320 9.21325420 11.61369040 -0.26955976 -0.18191381 -0.44958636 +C 8.95557680 10.57776760 8.24977080 -0.07814254 -0.05570087 0.15644685 +C 9.14369640 11.87468420 7.48386920 0.18859313 0.09614906 -0.18958183 +C 8.30648280 10.78786000 9.61423120 0.07437299 -0.03384068 0.00463455 +C 9.53352340 11.67268820 6.01791920 0.09372579 -0.24977066 0.32664091 +H 11.07593020 9.87515480 13.14307700 0.03568648 0.01924174 0.08185989 +H 10.67704240 10.12653080 11.44329320 -0.02126287 0.14109658 -0.13729136 +H 11.72644260 7.92244780 10.85632440 -0.02218474 -0.08154655 -0.18207085 +H 12.11645100 7.66167460 12.54926340 0.01200033 -0.11912290 0.08281835 +H 9.22157700 8.09018940 11.47405680 -0.03113905 -0.04861152 -0.10497836 +H 9.65806200 7.79759540 13.16462880 0.00408044 -0.04832057 0.04830144 +H 13.21315820 9.94446520 10.79330480 -0.00019530 0.01469983 0.04604923 +H 13.56220960 9.75346260 12.52063980 0.08065393 0.18113466 0.32922167 +H 14.12178460 8.53671120 11.36687980 0.13174721 -0.08390444 -0.02262948 +H 8.33499480 10.15080800 12.31145020 -0.01100939 0.05797421 -0.04930377 +H 8.31284640 9.90508600 7.65468180 -0.12039474 -0.08505187 -0.10859538 +H 8.21595300 12.45262960 7.54497100 -0.22691713 0.11234850 0.01264364 +H 9.91547480 12.46519280 8.00417500 0.02962653 0.02100625 0.04252480 +H 8.92663460 11.45279560 10.23278900 0.04054791 0.03499044 0.02277932 +H 7.31434300 11.23785040 9.50791360 -0.18211270 0.08228659 -0.01596077 +H 8.17887760 9.82869320 10.13869380 0.00857687 -0.03850143 -0.00829466 +H 8.76058300 11.10603460 5.48994060 -0.16882537 -0.11486062 -0.13251761 +H 10.47116440 11.10627920 5.94049160 0.04358670 0.00144861 -0.00363634 +H 9.66174040 12.62184840 5.49979760 0.05175435 0.30783619 -0.12988343 +H 10.16797340 9.10104860 8.77625340 -0.04995797 -0.03596630 0.02383718 +O 8.45559480 9.39966300 12.91760800 -0.08956255 0.02441560 0.09697425 +O 10.25690320 9.98547940 8.38168860 0.26340465 -0.03742435 -0.01597998 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=0.1 energy=-160.57369463 stress="0.0003179869518665242 5.199540357691881e-05 -4.740250170550985e-05 5.199540357691881e-05 0.0003028983469735574 2.6618476044610624e-05 -4.740250170550985e-05 2.6618476044610624e-05 0.00018494809258422554" free_energy=-160.57369463 pbc="T T T" +C 10.86980420 9.71779000 11.83545500 -0.23934252 -0.03160913 0.02190265 +C 11.91036860 8.61236120 11.70484680 -0.13933975 -0.02555305 0.10570126 +C 9.42520600 9.20258000 11.84915100 0.17128215 0.24843835 -0.55593616 +C 13.33226320 9.14034760 11.63475260 0.11587435 0.17093964 -0.03337088 +C 9.37328500 11.08482640 7.99923540 -0.26983688 -0.20552805 0.07164644 +C 9.25138720 9.56286340 8.09457080 -0.25813292 0.18294914 -0.25440165 +C 10.73232760 11.53509300 7.50021040 -0.24445443 0.19752163 -0.35280184 +C 7.84814980 9.06180100 8.44962040 0.44143359 -0.04740860 0.36288824 +H 11.04253460 10.30436460 12.74704860 0.05525129 0.09849521 0.15944874 +H 10.97562260 10.42249160 10.99603700 0.00436944 0.04792517 -0.11111307 +H 11.68984360 8.02391140 10.80454980 -0.02659986 -0.12311671 -0.19738551 +H 11.81225140 7.91021600 12.54799600 0.00578684 -0.05433486 0.08030568 +H 9.29130520 8.48942700 11.00448140 -0.00736699 0.01369806 0.07847950 +H 9.22105680 8.65095740 12.76594980 -0.09264372 -0.17572868 0.34290205 +H 13.45268900 9.84667900 10.79888320 -0.01135842 0.02234757 -0.03974214 +H 13.60697720 9.67752720 12.55235140 0.00522089 0.05666246 0.09385396 +H 14.06250460 8.33844460 11.49288660 0.13226057 -0.17443735 -0.01960894 +H 8.62833400 10.75409640 10.95569640 0.06050747 0.07077210 -0.15390550 +H 8.57511440 11.45965240 7.32682340 0.04513970 -0.00130024 -0.05101462 +H 9.55647640 9.14984440 7.12108200 0.03440619 -0.03766197 -0.05643553 +H 9.98599460 9.21231640 8.82596960 0.18072804 -0.10689509 0.19745510 +H 11.52128640 11.14542180 8.13689000 0.34528765 -0.15840076 0.27138777 +H 10.89897020 11.18174680 6.47129840 0.02541207 -0.00506806 0.00097288 +H 10.80293220 12.63328380 7.48611880 0.02667016 0.03477320 0.00422998 +H 7.11834960 9.37588020 7.70893300 -0.31075360 0.15426965 -0.32130385 +H 7.52777360 9.43490000 9.43260480 -0.03166525 0.00784291 -0.01501718 +H 7.83299880 7.96552200 8.49368780 -0.01637979 -0.08548082 -0.01346246 +H 9.15654700 12.57301340 9.30365600 0.00645147 0.08372348 -0.00724229 +O 8.45500200 10.24857520 11.77590820 -0.01475476 -0.14673616 0.26327375 +O 9.11746920 11.60264500 9.32603780 0.00654704 -0.01109905 0.12829365 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=0.1 energy=-160.50702733 stress="0.00024363795784580208 1.1016519509058111e-05 -1.1795341259294952e-05 1.1016519509058111e-05 0.00024287270513640493 5.2702011066569174e-05 -1.1795341259294952e-05 5.2702011066569174e-05 0.00020377199727017762" free_energy=-160.50702733 pbc="T T T" +C 10.76441820 9.54666880 11.87803980 -0.34914957 0.07632992 -0.04997170 +C 11.90506180 8.55435120 11.70425060 -0.03699397 0.13392384 -0.28425248 +C 9.37785640 8.88675120 11.83829160 0.35785498 -0.20323714 -0.06984694 +C 13.27324720 9.21798160 11.66316060 0.16320032 0.04003846 0.01767511 +C 9.70235100 10.35174060 8.27116840 -0.13684092 0.25670937 0.13395138 +C 9.43701100 11.82838600 7.97204300 -0.06553657 -0.31970113 -0.25549734 +C 10.12299900 9.54826260 7.05504820 0.25515861 -0.01173688 0.38750658 +C 9.04797120 12.65056520 9.18966140 -0.00961788 0.03949410 -0.02154244 +H 10.86642500 10.10147220 12.81984440 0.05190690 0.07151369 0.16607832 +H 10.79997260 10.30998260 11.08259800 0.05561277 -0.00378912 -0.05647735 +H 11.74628080 7.99641720 10.76369960 0.00100219 -0.05120577 0.00239836 +H 11.87439100 7.81101720 12.50640940 -0.00525314 -0.21392358 0.22691653 +H 9.36455420 8.15131520 11.00541400 -0.02803966 -0.01372484 -0.02576029 +H 9.21724940 8.30677480 12.75683680 -0.04077143 -0.06602638 0.15199441 +H 13.35518540 9.92451080 10.82574640 -0.05208491 0.06468156 -0.08484385 +H 13.47667180 9.78462820 12.58130940 -0.00892672 0.04232675 0.11391705 +H 14.07945980 8.48344680 11.54556760 0.08028693 -0.09578874 -0.00076771 +H 8.24299620 10.04524260 10.78199440 -0.01114724 0.06492441 -0.19763260 +H 10.49498880 10.29480900 9.04198060 0.06935534 -0.04064150 -0.00659297 +H 10.34586960 12.23184460 7.50880260 0.16704386 0.11268849 -0.05328523 +H 8.64730980 11.87648760 7.19999500 0.00697740 0.02160581 0.05175128 +H 9.37328020 9.60018900 6.27239220 -0.33891038 0.02408207 -0.35536124 +H 11.07334840 9.92683700 6.66589640 0.14613017 0.07069836 -0.11708102 +H 10.28549980 8.49533200 7.32611840 -0.00938205 -0.10890313 -0.00882482 +H 9.81806780 12.59848560 9.96726320 0.12983663 -0.00376297 0.13517735 +H 8.11135040 12.29416960 9.62871960 -0.13448220 -0.04130989 0.05934385 +H 8.91433980 13.70584500 8.92281920 -0.01862429 0.09052246 -0.01481509 +H 8.52437440 8.85872120 8.80883220 0.00244718 -0.39690396 -0.01066894 +O 8.30161840 9.79722980 11.72689840 -0.15287083 0.14271255 0.13459480 +O 8.47972160 9.82335580 8.84269660 -0.08818152 0.31840320 0.03191698 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=0.1 energy=-160.56974895 stress="0.0003900986582165461 -1.9463640646827746e-05 -3.237055723238775e-05 -1.9463640646827746e-05 0.00017742226812550929 2.3185720923484344e-05 -3.237055723238775e-05 2.3185720923484344e-05 0.0001984343398053409" free_energy=-160.56974895 pbc="T T T" +C 10.97789880 9.73463060 11.84513420 0.29154980 -0.12502916 -0.00564378 +C 11.96909460 8.57248760 11.68103420 -0.39089804 0.08836800 -0.05157934 +C 9.51917580 9.29474080 11.91519600 0.14584437 0.23947450 -0.52616406 +C 13.41620320 9.02359640 11.56610200 0.01481038 -0.09947173 -0.10081014 +C 9.31714720 11.07644060 7.99655380 0.08014020 -0.11400001 0.07659136 +C 8.89372040 9.60887740 8.03031720 -0.36807376 0.28847586 -0.06229388 +C 10.74368480 11.25908700 7.48499800 -0.23358696 -0.16858656 0.04409745 +C 7.43854100 9.38075540 8.46003320 0.32562756 0.68239151 0.04838632 +H 11.22714460 10.31326640 12.74615040 0.00718632 0.07588543 0.12257349 +H 11.10076800 10.42507180 10.99580900 -0.05225528 0.05285873 -0.09971563 +H 11.68358780 7.99612220 10.78501100 0.02252575 -0.03941004 -0.07577989 +H 11.85359980 7.87806020 12.52454820 0.03067074 -0.11297983 0.15192639 +H 9.31345420 8.60351560 11.07267400 -0.03000725 -0.08541294 -0.01911012 +H 9.32664920 8.74730080 12.83447320 -0.09731787 -0.23232128 0.40232209 +H 13.54630260 9.71491320 10.72322400 0.02834339 0.07286416 -0.10522738 +H 13.74029700 9.54580940 12.46957140 0.08613016 0.14087050 0.22649519 +H 14.09550300 8.17437640 11.41064320 0.04467535 -0.04464676 -0.01134788 +H 8.72898500 10.85212240 11.04187520 0.06567029 0.08718767 -0.22674440 +H 8.61937620 11.63313040 7.34492720 -0.07963893 0.03870033 -0.06302234 +H 9.04389740 9.20926420 7.02107940 0.06343261 -0.10369160 -0.19494372 +H 9.57712480 9.06778700 8.69074640 0.20004532 -0.14987018 0.19403547 +H 11.44228400 10.67580360 8.09459880 0.12425909 -0.06734185 0.10927028 +H 10.82448420 10.91713720 6.44622380 0.01179253 -0.02327750 -0.12339214 +H 11.04690020 12.30947220 7.51569440 0.06602565 0.23271718 0.00217141 +H 6.74632320 9.94448380 7.81584520 -0.00611267 -0.01008268 -0.03038269 +H 7.27707380 9.71693520 9.49288260 -0.02771892 -0.02093589 0.03985571 +H 7.17742620 8.33418160 8.39933100 -0.15011135 -0.59907369 -0.02769191 +H 9.50399980 12.50311860 9.36024120 0.12869514 0.41780613 0.01684572 +O 8.60839360 10.38884040 11.89348100 -0.15713754 -0.03601283 0.29601232 +O 9.18716360 11.59225420 9.34494020 -0.14456611 -0.38545546 -0.00673389 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=0.1 energy=-160.48551263 stress="0.00031726484670971427 1.0597395929745925e-06 -6.542768046862265e-05 1.0597395929745925e-06 0.00024357642904883914 4.2693108307775406e-05 -6.542768046862265e-05 4.2693108307775406e-05 0.00025572557025293477" free_energy=-160.48551263 pbc="T T T" +C 10.76787920 9.50724040 11.96167660 0.42192121 0.12144910 -0.03550385 +C 11.91959900 8.51275160 11.76792240 -0.01852601 0.40636147 -0.26642220 +C 9.39879500 8.85346140 12.03386460 -0.19561985 -0.11021609 0.19590166 +C 13.28639720 9.19507120 11.65342180 -0.22495513 -0.23376700 0.17133714 +C 9.85355140 10.73041580 8.28184040 -0.00857067 0.09915762 -0.09561897 +C 8.77292040 11.57661240 7.61315820 0.14429503 0.05456806 0.01958830 +C 10.87832180 10.18502660 7.29383660 -0.07058708 0.05190873 0.14366709 +C 7.77887560 12.20415740 8.58776380 0.34572283 -0.40545907 0.16720658 +H 10.94449560 10.11530680 12.86451280 -0.02970814 0.00825750 0.02042396 +H 10.77069120 10.22458520 11.12128300 -0.01227330 -0.01701303 -0.01669536 +H 11.73010400 7.92686520 10.85374500 -0.02077582 -0.08758160 -0.09789528 +H 11.92680680 7.78994280 12.58501620 0.03259698 -0.25075467 0.31347493 +H 9.34796560 8.00815720 11.32472500 0.01906678 -0.16814666 -0.14149614 +H 9.22242700 8.42396940 13.03453080 0.02907469 0.00649199 -0.01491739 +H 13.30611700 9.90950220 10.82606480 -0.01155303 0.16073003 -0.19958816 +H 13.52462560 9.74285300 12.57097860 0.04399917 0.13058082 0.15324469 +H 14.08641020 8.46559900 11.49064700 0.12838086 -0.11072655 -0.04983291 +H 8.36467320 9.97323260 10.84229300 0.01526648 0.02581031 -0.13651573 +H 10.37277160 11.35452120 9.03744880 0.03505150 0.02687794 0.03067247 +H 9.27961580 12.36182000 7.02819520 0.00118670 0.03149669 0.00677278 +H 8.24872640 10.93708340 6.89099220 -0.09999700 -0.09842168 -0.12005617 +H 10.39108840 9.55526000 6.53986320 -0.05917704 -0.07098260 -0.08187435 +H 11.39609420 11.00493340 6.78296820 0.06150822 0.10264104 -0.07062479 +H 11.64382460 9.58698520 7.81003520 0.03946839 -0.05756978 0.03542759 +H 8.29546400 12.84268860 9.31280960 0.06781638 0.12840304 0.12581775 +H 7.24259260 11.42990080 9.15251000 -0.05604759 -0.01497692 0.00636024 +H 7.04654800 12.80998720 8.06677540 -0.34159221 0.27506614 -0.23757988 +H 9.84096140 8.98814480 9.21446620 0.03857646 -0.04262713 0.01126195 +O 8.32852640 9.75914700 11.79638840 -0.13953881 0.11704966 0.10302794 +O 9.17642440 9.65271580 8.96228060 -0.13500998 -0.07860737 0.06043610 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=0.1 energy=-94.53845829 stress="0.0003335998185600288 5.590819316491677e-06 1.847505425788822e-05 5.590819316491677e-06 0.00021150121378677906 6.37134936777627e-05 1.847505425788822e-05 6.37134936777627e-05 6.950638185220485e-05" free_energy=-94.53845829 pbc="T T T" +C 10.98228020 10.50041480 9.98993980 -0.09552148 -0.14680847 -0.05950052 +C 12.15163220 9.51637580 9.91329800 0.10707038 0.32554001 0.29870874 +C 9.62793300 9.80002440 9.97135220 0.02606901 0.31877758 -0.15668808 +C 13.51747000 10.20794140 9.93338600 -0.26512947 0.07184127 -0.06133166 +H 11.05206140 11.10701780 10.90127580 0.03600123 0.08872828 0.17289077 +H 11.04107840 11.20443300 9.14387040 -0.00749501 0.05906709 -0.10659217 +H 12.05894500 8.91035780 9.01136700 -0.02911459 -0.22375042 -0.34662542 +H 12.08713440 8.81852200 10.76005400 -0.01579882 -0.11363996 0.10869558 +H 9.51867100 9.19807020 9.05443620 -0.02963004 -0.07398590 -0.08663923 +H 9.53496620 9.12090080 10.82465100 -0.05060477 -0.09314621 0.15925740 +H 13.62355740 10.89457400 9.08213600 0.01333534 0.04859151 -0.06883368 +H 13.65226860 10.79837340 10.84845380 -0.00176079 0.05102393 0.10721663 +H 14.33243920 9.48412680 9.88006820 0.20202889 -0.18075817 -0.01268470 +H 8.54172260 11.33587300 9.35487640 0.04539533 0.39621665 -0.51122411 +H 6.85368940 9.87926240 10.17638640 -0.05824497 -0.04006632 -0.00452459 +H 5.85730060 9.01344420 10.97863060 -0.11840592 -0.28928440 0.69485740 +O 8.51915760 10.72248780 10.09455480 0.04846173 -0.52511418 0.55592811 +O 5.99221920 9.40113840 10.11445620 0.19334396 0.32676770 -0.68291047 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=0.1 energy=-94.54206636 stress="0.00023110169327968265 7.028850536076927e-06 1.3503629824030948e-05 7.028850536076927e-06 0.0002091474033822077 4.837422353679124e-05 1.3503629824030948e-05 4.837422353679124e-05 0.00018931274246690097" free_energy=-94.54206636 pbc="T T T" +C 10.96632740 10.50258480 9.98566080 0.13266756 -0.08179694 0.03508822 +C 12.12793200 9.50220580 9.92997900 0.08268671 0.53248551 -0.45097449 +C 9.61033700 9.82827460 9.96002900 -0.21215499 0.02342319 -0.02461409 +C 13.49280100 10.19982860 9.94181000 -0.14969160 -0.21797355 -0.12302449 +H 11.04592560 11.11445780 10.89645400 -0.00968298 0.06255769 0.07824957 +H 11.04068500 11.19851120 9.13313200 0.03361603 0.04865295 -0.07848928 +H 12.03610800 8.89398080 9.01568240 -0.00311733 -0.06270964 -0.03237374 +H 12.05766080 8.81450900 10.76823060 -0.04363110 -0.33319054 0.40854934 +H 9.49724680 9.20258880 9.05666660 0.01013276 -0.02735683 -0.03584272 +H 9.48166660 9.16967640 10.82962180 -0.01669320 -0.02424489 0.05957011 +H 13.59796640 10.87945640 9.08511280 -0.01076504 0.05953956 -0.05631300 +H 13.62444580 10.78912680 10.85390740 0.04090813 0.12247366 0.18139461 +H 14.31195240 9.47162760 9.88680480 0.07274334 -0.04549125 0.01929491 +H 8.54769360 11.33825420 9.26203540 0.01932295 0.28317446 -0.38046415 +H 6.91952520 9.80362400 10.14196500 0.16846666 0.12437958 -0.01239441 +H 5.38282720 9.69651800 10.19376520 -0.43880539 0.26378230 0.05621190 +O 8.51404660 10.77225740 10.04249440 0.05369210 -0.33364543 0.38591324 +O 6.17829980 9.16099760 10.12652080 0.27030541 -0.39405982 -0.02978154 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=0.1 energy=-94.54575866 stress="0.00021935953591964934 4.841738357239672e-06 8.60963755238938e-06 4.841738357239672e-06 0.00017106074726215356 2.9851833673692315e-05 8.60963755238938e-06 2.9851833673692315e-05 0.00016996875155001642" free_energy=-94.54575866 pbc="T T T" +C 10.97221120 10.48236600 9.96572200 -0.28158879 0.09187675 0.02744476 +C 12.13886780 9.51521360 9.92463780 0.39367718 -0.14441694 -0.10820824 +C 9.61697240 9.78930460 9.88675420 0.10427045 0.08589313 0.07893198 +C 13.50686420 10.20620080 9.95295840 -0.32402049 0.01451300 -0.10877581 +H 11.00641700 11.08358720 10.88522280 0.01080048 0.06796883 0.12328390 +H 11.05590320 11.19363600 9.12986360 0.02189345 0.11226644 -0.14899740 +H 12.07122640 8.88906820 9.02084300 -0.02976148 -0.03241810 -0.09121512 +H 12.06907360 8.81889420 10.76988020 -0.03496049 -0.12431054 0.17979753 +H 9.54376460 9.19111480 8.96574480 -0.03002891 -0.08170405 -0.15464230 +H 9.48594020 9.09984880 10.73290680 -0.03597240 -0.00587036 0.04723875 +H 13.61645060 10.88956780 9.10095660 0.02755417 0.06238711 -0.10277429 +H 13.62700420 10.79976500 10.86261020 0.03449277 0.13866489 0.23262646 +H 14.32739140 9.48639000 9.91221920 0.15049684 -0.17493182 -0.01145322 +H 8.58590340 11.34819440 9.25398140 0.04952757 0.37553796 -0.44329893 +H 6.83157580 9.94170420 10.02128520 0.55198811 0.27571649 0.03452058 +H 5.64993120 9.47367100 10.89700780 0.03353798 0.01262592 -0.12875626 +O 8.51484000 10.71390120 9.97444660 -0.03566613 -0.38313005 0.47900672 +O 5.96537320 9.50276300 9.97600260 -0.60624030 -0.29066865 0.09527089 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=0.1 energy=-94.55193687 stress="0.00022310746228559625 4.070537489645537e-06 2.3830649819952734e-05 4.070537489645537e-06 0.00022269527302292292 1.2349038016870307e-05 2.3830649819952734e-05 1.2349038016870307e-05 0.0001823365515433191" free_energy=-94.55193687 pbc="T T T" +C 10.92258080 10.46482180 9.96287840 -0.02908787 -0.20664956 -0.21194343 +C 12.11075420 9.50129500 9.91723160 0.00820098 0.06156626 0.05144717 +C 9.57337220 9.76347380 9.85558400 0.18972423 0.22318752 0.37013135 +C 13.45363280 10.22739160 9.95200140 -0.03506250 -0.08398137 0.07918345 +H 10.94510080 11.04808520 10.89181680 0.00093888 0.09247668 0.15146630 +H 11.01172620 11.18668900 9.13122820 0.01659303 0.05361597 -0.02494293 +H 12.05163220 8.87999700 9.00993680 -0.02473251 -0.03498076 -0.07535623 +H 12.04545000 8.80407580 10.76827820 -0.01472721 -0.03948576 0.03759409 +H 9.48775420 9.20587960 8.91857840 0.00201302 -0.18245446 -0.32825557 +H 9.43764900 9.04923240 10.67969140 0.01883589 -0.06149664 0.03461578 +H 13.55796620 10.90578840 9.09915560 0.01152725 0.12493716 -0.17289562 +H 13.55754780 10.83088100 10.86371020 -0.00288078 0.03930936 0.09059632 +H 14.29519160 9.52470920 9.92052580 0.06977674 -0.07424241 0.00513902 +H 8.54471860 11.35243980 9.29197560 0.01631781 0.19990832 -0.22269279 +H 5.76142960 9.32143940 10.99251260 -0.06638978 -0.00673324 0.09234400 +H 6.86765920 9.82597660 10.04775220 0.25805806 0.17227209 -0.00574455 +O 8.47981100 10.68694640 9.99208580 -0.17649502 -0.10226607 0.21025356 +O 6.04511800 9.29506800 10.06593280 -0.24261019 -0.17498311 -0.08093992 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=0.1 energy=-94.52667219 stress="0.00024899121908345353 -4.818456279898301e-05 -4.760498874457175e-06 -4.818456279898301e-05 0.00019567062453043632 5.3386742066733325e-05 -4.760498874457175e-06 5.3386742066733325e-05 0.00016909215655932258" free_energy=-94.52667219 pbc="T T T" +C 11.00815100 10.47647940 10.01235980 0.37427676 0.21743134 0.10470277 +C 12.19581900 9.51594820 9.91636560 0.03302618 0.06494548 0.05690514 +C 9.68127640 9.76784320 9.98205880 -0.44683222 -0.09108778 -0.09709325 +C 13.54741220 10.23071280 9.93309660 -0.11312450 -0.11818143 -0.09399826 +H 11.08455900 11.07265360 10.93859660 -0.02245786 -0.02755385 0.00405620 +H 11.06357480 11.19660540 9.17893400 -0.01651285 0.07904954 -0.10267663 +H 12.10404520 8.91416480 9.00073860 0.00504779 -0.06513434 -0.12691010 +H 12.14550340 8.80155780 10.75156140 0.00416930 -0.07435739 0.09373487 +H 9.56863320 9.18558740 9.04816700 0.01872906 -0.00599721 -0.03254675 +H 9.59364200 9.05844560 10.81345200 -0.01422879 -0.07052858 0.11635608 +H 13.63847880 10.91789000 9.08171700 0.01453598 0.08390228 -0.07303823 +H 13.67223580 10.81752340 10.84980560 0.02534655 0.09129182 0.14017452 +H 14.38072120 9.51838980 9.87328800 0.03917990 -0.04659272 0.00805233 +H 8.61580540 11.35229640 9.47660820 0.04445764 0.49198984 -0.47741628 +H 5.91658160 8.90996900 9.35857320 -0.09373997 -0.06956288 -0.29759855 +H 6.93848540 9.69338340 10.20741060 0.19124883 0.14785518 -0.00317633 +O 8.55252380 10.66084180 10.14044820 0.04733199 -0.55143472 0.48458555 +O 6.16219260 9.09904200 10.27252800 -0.09045379 -0.05603459 0.29588691 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=0.1 energy=-94.55511758 stress="0.00027470700438771503 -2.2549885905812365e-06 2.0691208178688212e-05 -2.2549885905812365e-06 0.00022994327542742783 2.8745519939620384e-05 2.0691208178688212e-05 2.8745519939620384e-05 0.00014145946024779243" free_energy=-94.55511758 pbc="T T T" +C 10.96180500 10.47792220 10.01685020 -0.00939292 -0.35077281 0.26146376 +C 12.15596360 9.51895800 9.91118560 -0.24126253 0.07096830 -0.00650024 +C 9.62305100 9.74368960 10.03045220 0.18373048 0.47360198 -0.31799151 +C 13.49597760 10.24228560 9.91934280 0.01136328 -0.15289561 -0.25283398 +H 11.04458420 11.06969900 10.94146360 0.00553985 0.07034459 0.05125470 +H 10.98650980 11.18870480 9.17982620 -0.01564507 0.12974363 -0.17677477 +H 12.05173540 8.91775640 8.99421500 0.04702323 -0.02899355 -0.08680767 +H 12.11205960 8.79991360 10.74392140 0.01012562 -0.03808011 0.08737671 +H 9.49210840 9.17103780 9.10104220 -0.02269989 -0.14363794 -0.15838570 +H 9.56725180 9.04298320 10.86102140 -0.00379796 -0.22491496 0.31269074 +H 13.57342980 10.93265060 9.06728580 0.01794321 0.06317293 -0.03275056 +H 13.62621620 10.82462420 10.83389640 0.04159453 0.14974748 0.23297719 +H 14.33158500 9.53366980 9.84568400 0.06467892 -0.02328975 0.01419027 +H 8.52012960 11.30208920 9.51075880 0.03220589 0.21189273 -0.25406499 +H 5.72673180 9.01592380 10.81431400 -0.11945892 -0.02866045 0.23724732 +H 6.91756600 9.70387580 10.10428760 0.03889628 0.02413655 0.02077773 +O 8.50787820 10.63879300 10.21505680 -0.11133111 -0.20913241 0.31623886 +O 6.12241060 9.14518140 9.94247900 0.07048710 0.00676940 -0.24810787 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=0.1 energy=-94.535995 stress="0.00029954140122227406 -4.957693113780331e-07 1.467636569822053e-05 -4.957693113780331e-07 0.00021532091126616446 0.00010758177204828678 1.467636569822053e-05 0.00010758177204828678 0.00010221024815493302" free_energy=-94.535995 pbc="T T T" +C 11.00889960 10.48854980 9.98328060 -0.04944954 -0.33932647 -0.17668217 +C 12.18403720 9.50504320 9.91958060 0.01189146 0.31055968 -0.18463799 +C 9.65251620 9.79677660 9.92660060 0.11325608 0.06599631 0.01358965 +C 13.53780760 10.22006840 9.93283120 -0.13529438 -0.09145346 0.21270272 +H 11.06576380 11.08644200 10.89750740 0.01992297 0.15217938 0.23890598 +H 11.08288580 11.19143820 9.13922460 0.02767739 0.11654000 -0.11961289 +H 12.10202880 8.89425380 9.00592160 -0.02460257 -0.03868253 -0.03809592 +H 12.11980380 8.80837820 10.76275580 0.00547071 -0.15359810 0.18710783 +H 9.56347520 9.18228620 9.01325320 -0.00471953 -0.00976236 -0.06044655 +H 9.52910760 9.12015020 10.78444460 -0.03809694 -0.00422947 0.04617161 +H 13.63530980 10.90526140 9.08322460 0.00273064 0.09282692 -0.12922137 +H 13.66001940 10.81126620 10.85394960 0.00505516 0.01645412 -0.01052184 +H 14.36798000 9.50673880 9.88699940 0.11140145 -0.08736532 -0.02117523 +H 8.62786820 11.35544460 9.29265640 0.05626130 0.50515192 -0.60049161 +H 6.12980420 8.73195520 10.80270340 -0.06254237 -0.32851446 0.66911410 +H 6.94987640 9.76628420 10.00997460 0.03889509 0.02780132 0.00347917 +O 8.55442720 10.72750200 10.01328520 -0.09424154 -0.54695504 0.63903234 +O 6.17142240 9.16680020 9.95114940 0.01638462 0.31237757 -0.66921782 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=0.1 energy=-94.55860874 stress="0.00020152465452827562 2.1657649693249103e-05 1.0761004608462704e-05 2.1657649693249103e-05 0.00019472435557337027 1.7484214684154254e-06 1.0761004608462704e-05 1.7484214684154254e-06 0.00020963490893550305" free_energy=-94.55860874 pbc="T T T" +C 10.94863680 10.46091680 9.95744720 0.26662606 0.15875692 -0.06874654 +C 12.13982000 9.50476760 9.90964540 0.08345876 -0.02956350 0.05722025 +C 9.61465080 9.74859860 9.91609060 0.00940499 -0.16837053 -0.00228050 +C 13.48907860 10.22544020 9.94449900 -0.31657103 0.03347546 -0.09368534 +H 11.00699460 11.07720820 10.86721760 -0.04400929 0.04377006 0.09515525 +H 11.02295140 11.16316840 9.10593580 -0.04788258 0.00634746 -0.02707312 +H 12.07652020 8.88593560 9.00265620 -0.01008235 -0.07131634 -0.11389764 +H 12.07414900 8.80321960 10.75790840 0.00402601 -0.02491773 0.03918185 +H 9.53121660 9.13499780 9.00071600 -0.02051850 -0.02697021 -0.03738330 +H 9.51512000 9.06852140 10.77426600 -0.02808186 -0.02831116 0.03454158 +H 13.59468660 10.90548480 9.08857680 0.01058836 0.06059011 -0.07763292 +H 13.58761200 10.82404660 10.85451040 0.03229491 0.13659828 0.19735786 +H 14.32236820 9.52322000 9.91582640 0.22270040 -0.21298517 -0.01252405 +H 8.54240800 11.27217940 9.28260300 0.01604989 0.28352507 -0.31823856 +H 6.86157120 9.81923180 9.92272320 0.18183553 0.09193677 0.02899363 +H 5.46369420 9.53982200 10.52068020 -0.08383081 0.01589370 0.09287473 +O 8.49968120 10.64816160 10.01868960 -0.14906089 -0.15362137 0.32194559 +O 6.02041640 9.34283360 9.75252780 -0.12694761 -0.11483780 -0.11580878 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=0.1 energy=-94.39697182 stress="0.0002506809017094852 3.6907603838629175e-05 -7.182753668102958e-06 3.6907603838629175e-05 0.00016026165072349557 1.2019910757644231e-05 -7.182753668102958e-06 1.2019910757644231e-05 0.00015307656897248865" free_energy=-94.39697182 pbc="T T T" +C 11.00448560 10.49684960 9.98738180 -0.00610331 -0.20018848 -0.14862308 +C 12.17180920 9.51246600 9.91514900 0.13300169 0.12429279 0.06458565 +C 9.64608480 9.81002440 9.95478020 0.16270452 0.08143193 0.21719735 +C 13.53887520 10.20619720 9.93854000 -0.16172684 -0.36569727 -0.38116194 +H 11.07692380 11.10095300 10.89627700 0.01170714 0.15700246 0.25557628 +H 11.07066200 11.19929860 9.13976580 0.00530224 0.07012784 -0.10343996 +H 12.07904720 8.90171680 9.00461420 0.01346215 -0.04766242 -0.09817374 +H 12.10650600 8.80879740 10.75884540 -0.02188750 -0.06796001 0.08768417 +H 9.55552140 9.18799160 9.05544580 -0.01667533 -0.19072999 -0.26049101 +H 9.53484880 9.14656840 10.82705520 0.00639283 -0.02584338 0.01085763 +H 13.64516080 10.88400140 9.08131800 0.01276371 0.09844292 -0.06303848 +H 13.67347300 10.78984860 10.84617760 0.04522611 0.22096715 0.35439454 +H 14.35698800 9.47433660 9.87742980 0.02260099 -0.01070247 0.03591695 +H 8.66214880 11.39780840 9.34441700 0.02891109 0.05925159 -0.07501281 +H 6.05456780 10.15085180 9.97810860 0.13721953 0.47127006 -0.25995831 +H 6.62493640 9.05693120 10.81899940 0.29525407 -0.15402985 0.19308057 +O 8.55319260 10.72883940 10.04108220 -0.23917639 0.10686746 0.09029530 +O 5.79387060 9.33108600 10.41095020 -0.42897670 -0.32684035 0.08031089 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=0.1 energy=-94.52509618 stress="0.00021453044910140783 4.920993040120137e-06 -1.3304319713114117e-05 4.920993040120137e-06 0.00018563605044460776 -4.352888382878593e-05 -1.3304319713114117e-05 -4.352888382878593e-05 0.00013081843616925658" free_energy=-94.52509618 pbc="T T T" +C 11.03718580 10.46315220 10.01863240 -0.16896067 0.24876827 0.03298529 +C 12.21357060 9.50488720 9.91159940 0.11001985 -0.05275054 -0.02204185 +C 9.69496940 9.76159160 9.94669500 -0.15454511 -0.06755259 0.06468151 +C 13.56686700 10.21189840 9.94343680 -0.20509300 -0.03126035 -0.11423835 +H 11.08258920 11.02841900 10.96307420 0.05488462 0.01425771 0.06756021 +H 11.09128220 11.21372860 9.20884520 0.04048721 0.02006540 -0.04899906 +H 12.12228700 8.91933540 8.98239920 0.01818966 -0.03918924 -0.05822918 +H 12.15749120 8.77657380 10.73507760 0.00571957 -0.07193697 0.06954585 +H 9.58777880 9.22631180 8.99044260 0.00788275 -0.08136916 -0.17676204 +H 9.59804820 9.01406340 10.74555720 0.01772128 -0.04368440 0.07872746 +H 13.67016820 10.90590520 9.10022740 0.00320512 0.09927081 -0.10186649 +H 13.69114700 10.78892220 10.86339800 0.01650587 0.13552958 0.21789754 +H 14.39016100 9.49871220 9.88507280 0.21969680 -0.19319499 -0.01376579 +H 8.63922620 11.37515440 9.49884060 0.00551582 0.06610914 -0.05568675 +H 6.89936460 9.84290540 10.19840840 0.20920238 0.09932363 0.00105085 +H 5.88452140 9.02945760 9.37940400 -0.15496499 -0.34097105 -0.83223052 +O 8.57464400 10.64829840 10.14195060 0.03001770 0.00780958 0.05830271 +O 6.03627720 9.38203780 10.25268460 -0.05548487 0.23077517 0.83306860 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=0.1 energy=-136.13913697 stress="0.00033450524932288414 2.5024569376115567e-05 6.072193211221773e-05 2.5024569376115567e-05 0.0004178515659938408 7.384755741905781e-05 6.072193211221773e-05 7.384755741905781e-05 0.0003092769133983359" free_energy=-136.13913697 pbc="T T T" +C 12.41450540 11.00623100 10.76455040 0.14849102 -0.14674096 0.20013308 +C 13.65984120 10.12739920 10.92452620 0.04752183 0.31703561 -0.32737171 +C 11.11071680 10.23107700 10.84685540 0.05320978 0.12828499 -0.43141490 +C 14.96297000 10.92793520 10.81498840 -0.11540174 -0.32538213 0.53294581 +C 7.91496400 9.97365400 8.42263120 -0.12950590 0.09381061 -0.05216944 +C 7.15226840 11.17359640 8.93086580 -0.06544456 -0.01970029 0.22291387 +H 12.41488760 11.79049620 11.53807980 -0.00580108 0.05338701 0.08117591 +H 12.46851820 11.52591140 9.79629300 -0.02305537 0.08296578 -0.20703812 +H 13.64861940 9.33858620 10.15741300 -0.00994529 -0.08110300 -0.07002429 +H 13.61598720 9.61635960 11.88810740 0.00825229 -0.15778562 0.32544780 +H 11.06896360 9.46311780 10.04854880 0.02008149 -0.01656737 0.05362825 +H 11.01858900 9.71654280 11.80561780 -0.01795869 -0.14225494 0.25437905 +H 15.05529420 11.41065420 9.84700300 0.02355028 0.21318052 -0.44249525 +H 15.00670720 11.70978300 11.58871880 0.00359611 0.03448428 -0.00579493 +H 15.83908880 10.27814280 10.95617560 0.01854258 0.00606142 -0.02817976 +H 10.18981880 11.83712820 10.17089660 0.06451353 0.03688021 -0.05489267 +H 8.98668740 10.15358420 8.34512860 0.19311866 -0.01990195 0.02797079 +H 7.54682300 9.63596120 7.44441080 -0.03350505 -0.07628057 -0.07321619 +H 6.07615100 10.98110380 8.97755020 -0.08590187 -0.04276336 0.00724984 +H 7.50443480 11.45647920 9.93209120 0.00143435 -0.02154791 -0.00243496 +H 7.31931140 12.01954760 8.25859180 0.04931407 0.14191230 -0.16873568 +N 7.77360160 8.76137740 9.31851760 0.70379317 0.09128902 -0.36773166 +O 9.96175260 11.08831580 10.74725620 -0.20882005 0.01470531 0.10093831 +O 8.73749080 7.97752860 9.33477140 -0.07202729 -0.03432258 0.05249999 +O 6.72342280 8.61717360 9.93394340 -0.56805228 -0.12964638 0.37221686 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=0.1 energy=-136.23142206 stress="0.0004045365795416306 3.102167348764749e-05 -1.169969013194079e-05 3.102167348764749e-05 0.0004096812058537311 5.987733109730321e-05 -1.169969013194079e-05 5.987733109730321e-05 0.00031202377035709146" free_energy=-136.23142206 pbc="T T T" +C 12.50308380 11.03560180 10.73996900 -0.21713388 0.13619040 0.10124066 +C 13.77785300 10.21152380 10.88398940 0.02777591 0.00990814 -0.09225855 +C 11.24537100 10.17475920 10.85768300 0.18097081 -0.00880641 -0.07367356 +C 15.06130920 11.03124720 10.78065000 -0.23479437 0.08277782 0.15879735 +C 8.20860320 8.52897680 9.29159720 -0.24045177 -0.05486152 -0.18993223 +C 7.24895760 7.42529580 9.66861800 -0.03202943 0.13353976 0.04591155 +H 12.46146820 11.82079840 11.51477960 0.02100915 -0.01359013 0.00656355 +H 12.49589600 11.55867940 9.77103540 0.01749117 0.04542452 -0.12202365 +H 13.78274380 9.42110400 10.11746780 0.02537695 -0.08234893 -0.09238393 +H 13.75423800 9.68893400 11.84826560 0.01192150 -0.10688472 0.21177433 +H 11.26042220 9.40257680 10.06429840 -0.01383829 -0.06196532 -0.06373231 +H 11.25764380 9.64436620 11.81876300 -0.01155624 -0.07181511 0.14700212 +H 15.13081940 11.53202640 9.81190680 0.02464952 0.12322592 -0.24609255 +H 15.09262740 11.81174440 11.55580320 0.01773941 0.01378537 0.02714089 +H 15.94836200 10.40473200 10.89792020 0.19632642 -0.13509114 0.03315845 +H 9.84396420 11.21278380 9.93968700 -0.08106533 0.12408523 -0.38326512 +H 8.81731160 8.29170240 8.41187360 0.07489229 -0.02007935 -0.05217733 +H 8.88010060 8.81697920 10.10382640 0.15760901 0.07540067 0.20063891 +H 6.68537980 7.67356320 10.57397140 -0.04076451 0.03753244 0.05465822 +H 6.53279920 7.21534580 8.86831380 -0.06400151 0.00674503 -0.10762546 +H 7.82247220 6.51495280 9.86016040 0.12916233 -0.18683348 0.05004133 +N 7.52270520 9.82945140 8.92994940 -0.06589711 0.06234149 0.04861162 +O 10.01542880 10.89908880 10.83926780 0.04920566 -0.09958631 0.38964852 +O 8.24713240 10.71187460 8.43867740 0.06533663 0.03779723 -0.04411486 +O 6.31511120 9.95384480 9.15546880 0.00206566 -0.04689160 -0.00790795 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=0.1 energy=-136.18352271 stress="0.0003643950937871531 4.698282263188546e-05 5.5227013583445246e-05 4.698282263188546e-05 0.0003624396477025412 -1.8984486232742813e-06 5.5227013583445246e-05 -1.8984486232742813e-06 0.00027165255337621767" free_energy=-136.18352271 pbc="T T T" +C 12.59531320 11.05320900 10.77852580 -0.09262052 -0.41420769 -0.35081139 +C 13.79567220 10.11610040 10.90017260 0.17061286 0.03350304 -0.00418081 +C 11.25898580 10.32247860 10.89794340 0.22748043 0.32172338 0.21054538 +C 15.13470560 10.84965600 10.78421120 -0.22512610 0.05203803 -0.09740073 +C 7.25434040 10.09058920 9.85094900 -0.14577405 -0.11812255 -0.08772757 +C 7.40118760 11.19903440 8.83701660 0.07231222 -0.12592217 -0.14660387 +H 12.64662060 11.83012920 11.54246240 -0.00546114 0.26524420 0.27537511 +H 12.63671840 11.56147080 9.79778360 -0.00766044 0.05846079 -0.01794374 +H 13.73969000 9.32919520 10.13043780 -0.03795745 -0.01369114 -0.04952999 +H 13.74944280 9.59293160 11.86750380 -0.01135796 -0.04327032 0.10079534 +H 11.15375560 9.56453480 10.11335020 0.00673489 -0.22707491 -0.25604315 +H 11.19555320 9.81094420 11.86612600 0.00341475 -0.10205422 0.11967042 +H 15.23009120 11.34567140 9.80594780 0.00173088 0.00378386 -0.01661923 +H 15.22241060 11.62609020 11.55498320 0.02474978 0.08174071 0.08718213 +H 15.98295500 10.16883820 10.89630560 0.14444521 -0.13868882 0.02100279 +H 10.19168440 11.75332740 10.07867160 0.03947520 0.14587642 -0.24089093 +H 6.25593980 10.02176460 10.29443440 -0.04408990 -0.00964322 0.00574161 +H 7.99789960 10.19212040 10.64662800 0.18266547 0.03316198 0.18340996 +H 8.39470580 11.17377080 8.37390160 0.03007013 -0.00739390 -0.02128664 +H 6.65024040 11.13027540 8.04180580 -0.07088646 -0.02184612 -0.07097532 +H 7.27789340 12.15794440 9.34212480 -0.04255959 0.24800246 0.13715660 +N 7.52830980 8.71769200 9.26580700 -0.42139289 0.16227998 0.44566709 +O 10.14091120 11.21808780 10.88395080 -0.23803673 -0.01901232 0.21504948 +O 6.90220280 7.76767120 9.75504080 -0.06924291 -0.10814075 0.07766250 +O 8.37367960 8.62712940 8.37931520 0.50847430 -0.05674670 -0.51924505 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=0.1 energy=-136.1930532 stress="0.0005020555471583124 3.000175472289603e-05 5.5110640645793155e-05 3.000175472289603e-05 0.0004227930499084212 3.425039991695777e-05 5.5110640645793155e-05 3.425039991695777e-05 0.0001750293546662643" free_energy=-136.1930532 pbc="T T T" +C 12.59144000 11.10652600 10.70509440 -0.01599397 -0.57571754 -0.18329991 +C 13.75493480 10.12348080 10.90638980 0.05839402 0.33777013 -0.39195037 +C 11.22935760 10.41806180 10.74185180 0.09045401 0.33713135 -0.28894470 +C 15.12232880 10.80951320 10.82859000 -0.34044521 0.13962527 -0.03113388 +C 7.19508420 10.06416980 9.88718520 0.05607579 -0.12309598 0.18753802 +C 6.72829280 11.01675440 8.81417760 0.11867552 -0.39029114 -0.29225782 +H 12.61867460 11.88343440 11.46862440 0.00758055 0.29748097 0.29693661 +H 12.70731960 11.60858540 9.73100920 0.03483589 0.07261540 -0.10977645 +H 13.70221220 9.33222600 10.14025420 -0.03352657 -0.03404137 -0.01069188 +H 13.64548100 9.62545060 11.87127380 -0.03966666 -0.16810657 0.33450047 +H 11.17197600 9.63140080 9.96877000 0.01610317 -0.05728610 -0.05527371 +H 11.06439840 9.94074080 11.70784000 -0.07894357 -0.12775983 0.30411989 +H 15.27103240 11.28963200 9.85010240 -0.00373863 -0.00077142 -0.04505886 +H 15.21059340 11.59338920 11.59289040 0.02577639 0.06212490 0.07457972 +H 15.93483460 10.10069200 10.98006920 0.26697968 -0.22587407 0.04807699 +H 10.29332920 11.85106320 9.77263260 0.09694625 0.24512763 -0.41610434 +H 6.42230180 9.80567240 10.62284220 -0.00478076 0.00437440 -0.02702301 +H 8.07210760 10.45467620 10.43111780 -0.00519773 0.00533066 -0.02110784 +H 7.53280200 11.21962320 8.09497260 -0.01641208 0.03216368 0.00466226 +H 5.87202200 10.61094120 8.25701500 -0.00339009 0.02840587 0.00777676 +H 6.43021560 11.95206960 9.28112840 -0.11480228 0.34737108 0.16197539 +N 7.67920940 8.72627340 9.35158320 -0.23713286 0.13260051 0.78172485 +O 10.14007840 11.35132860 10.58293960 -0.10119609 -0.29594445 0.46161557 +O 7.76903260 7.80543840 10.18028960 0.01599897 0.03133027 -0.03316746 +O 7.97696520 8.64381360 8.16473200 0.20740628 -0.07456362 -0.75771629 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=0.1 energy=-136.19032636 stress="0.0004444760526117397 4.149774072149537e-05 4.478301522348615e-06 4.149774072149537e-05 0.00039953751146385477 -9.396080185268923e-06 4.478301522348615e-06 -9.396080185268923e-06 0.00037202549473127353" free_energy=-136.19032636 pbc="T T T" +C 12.58088500 11.11471340 10.85249500 -0.08294782 -0.43737777 -0.25778841 +C 13.79555440 10.18611060 10.95151720 -0.08805634 0.13151878 -0.00454375 +C 11.27006900 10.35676180 11.08427680 0.04921756 0.24775466 -0.50263673 +C 15.12299480 10.91100600 10.78526900 0.12668397 0.03512244 -0.11658841 +C 6.84059720 8.42066740 8.93945020 0.01847806 0.06763598 -0.22932626 +C 5.52829140 9.08035360 8.58138900 0.11108834 0.11628247 0.06272971 +H 12.65520040 11.91738720 11.58956640 0.03448876 0.24771074 0.23474210 +H 12.55823740 11.59478800 9.85748300 -0.03087693 -0.00302501 0.03362243 +H 13.71445220 9.38895920 10.19606940 -0.03583949 -0.05963656 -0.06939658 +H 13.77836700 9.67950040 11.92707280 -0.00462681 -0.08921549 0.14783858 +H 11.14244220 9.57474320 10.31199240 0.04001791 0.00211942 0.07279537 +H 11.30628360 9.85809160 12.05686700 -0.00398049 -0.14281076 0.31338713 +H 15.19291100 11.40319620 9.80437780 -0.02522627 0.02148233 -0.07090139 +H 15.25508340 11.69021060 11.54503920 -0.02030445 0.11231466 0.13517629 +H 15.97755920 10.22720600 10.86795940 0.06668232 -0.09340693 0.00830580 +H 9.67917500 11.18315600 10.23588040 -0.00373955 -0.03174459 -0.06584696 +H 7.14187880 7.62727260 8.24423920 -0.00338473 -0.00792790 0.01819336 +H 6.83615620 8.00302960 9.95164980 0.00355560 -0.06364543 0.18062916 +H 5.30804960 9.91645980 9.25397180 -0.00490881 0.02806379 0.03765221 +H 5.53312800 9.45577280 7.55248960 0.02936356 0.03865919 -0.09325042 +H 4.72667180 8.34456260 8.67111140 -0.17485328 -0.18005556 0.01429585 +N 8.00909240 9.38607180 8.95229360 0.02029175 -0.00100079 0.04085555 +O 10.13135000 11.22695220 11.09677400 -0.03675472 0.03046941 0.13912536 +O 9.13553520 8.90315960 8.77888980 0.06245328 -0.05251240 -0.02581563 +O 7.78192100 10.58305220 9.17614060 -0.04682141 0.08322533 -0.00325437 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=0.1 energy=-136.19410501 stress="0.0003719333513320481 0.00011659857444850315 -3.300385195584549e-07 0.00011659857444850315 0.00036483766671625124 3.9858888945784825e-05 -3.300385195584549e-07 3.9858888945784825e-05 0.00037533830677152774" free_energy=-136.19410501 pbc="T T T" +C 12.45026960 11.10974660 10.65228280 -0.18543802 0.13491862 -0.02639477 +C 13.63840940 10.18249080 10.88688700 -0.02760660 -0.04926396 0.01695976 +C 11.10062340 10.40835920 10.80662300 0.02265797 0.17756486 0.00056238 +C 14.98530980 10.89472540 10.80291900 -0.29881017 0.22653773 -0.13207355 +C 6.97680260 8.67387140 9.86929120 0.09447521 -0.16791554 0.32431873 +C 7.73686700 8.77591780 11.18728980 -0.44776895 0.27474323 -0.00806544 +H 12.48419860 11.96156420 11.35329920 0.00945256 -0.00615858 0.01009734 +H 12.51252040 11.54437720 9.63896180 0.01451589 0.00217929 -0.04015415 +H 13.60456260 9.36121620 10.15413620 0.01550981 -0.07571838 -0.06577560 +H 13.53389460 9.70682060 11.87512540 0.01147383 -0.03845426 0.09268774 +H 11.04125380 9.53919180 10.13182840 -0.01416542 -0.11057304 -0.08121471 +H 10.99417980 10.03485560 11.83662020 -0.03681671 -0.00892359 0.05000642 +H 15.11869820 11.36964760 9.81880400 0.01788542 -0.00354172 -0.02793868 +H 15.05475260 11.68834600 11.55776120 0.02250358 0.08826847 0.09068258 +H 15.81547520 10.20976300 10.95973400 0.30176646 -0.25244858 0.05426338 +H 9.89774560 11.43676240 9.64559800 -0.03461988 0.07038832 -0.54826989 +H 5.96939980 9.08627900 9.92411920 -0.15378292 0.10172495 0.00807053 +H 6.92658840 7.63635660 9.51610320 0.01584715 -0.08139110 -0.06322973 +H 8.71751340 8.31916100 11.10898320 0.35516848 -0.17120860 -0.03531110 +H 7.86408020 9.82921900 11.47944880 0.02491150 -0.06788639 -0.01241322 +H 7.16076820 8.26135180 11.97026000 0.01652392 -0.01639189 -0.03277877 +N 7.67417360 9.43331060 8.77947860 0.18575210 -0.12108287 0.02802438 +O 9.97612580 11.28136180 10.59277340 0.14547769 -0.14801962 0.60765541 +O 7.03231940 10.29326180 8.17444880 -0.27778926 0.34343951 -0.21056757 +O 8.85878520 9.14856380 8.55689320 0.22287637 -0.10078686 0.00085854 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=0.1 energy=-136.18929024 stress="0.00030295939517431764 6.838755389233552e-05 8.61542218304725e-05 6.838755389233552e-05 0.00037699478456900976 3.321799189244542e-05 8.61542218304725e-05 3.321799189244542e-05 0.00029549146071274394" free_energy=-136.18929024 pbc="T T T" +C 12.45747300 11.01182980 10.71519020 -0.17725967 -0.09412087 -0.04255405 +C 13.72459920 10.18199080 10.88993400 0.17994675 0.03632719 -0.17193485 +C 11.20528520 10.13488800 10.79153180 0.17166688 0.39388672 0.38768031 +C 15.01816200 10.99404680 10.80977720 -0.18387067 -0.03617296 0.07607416 +C 8.12687780 8.54589660 8.97748540 0.02044930 0.00920180 -0.03888452 +C 7.27213380 7.41237740 9.49577920 -0.26436846 0.47402751 -0.02636795 +H 12.39739840 11.79093160 11.48877240 -0.02088763 0.05202938 0.09888772 +H 12.47765160 11.53608640 9.74654340 0.01610959 0.04384487 -0.11363233 +H 13.74585380 9.38488780 10.12615540 0.00960029 -0.01193021 -0.02098762 +H 13.68076240 9.66747540 11.85708860 -0.00877583 -0.12232816 0.21945892 +H 11.24231180 9.38079280 9.99935600 0.01595249 -0.33152716 -0.34650780 +H 11.19640260 9.60326440 11.75445640 0.02662919 -0.09578707 0.04961308 +H 15.11619780 11.48459220 9.83608440 0.02189029 0.09778325 -0.18582823 +H 15.04042620 11.77884340 11.57834960 0.00471950 0.05486832 0.06043844 +H 15.89906800 10.35868720 10.95382540 0.11232330 -0.07646271 0.02165335 +H 9.84672960 11.25215740 9.89201820 -0.03915485 0.10333005 -0.24852142 +H 8.42301080 8.42652540 7.92726800 0.00500956 0.00134003 -0.02073364 +H 9.03896780 8.69978640 9.56997840 0.02499619 0.01553663 0.03774611 +H 7.02934760 7.55431560 10.55290380 -0.02531014 -0.00354074 0.11044293 +H 6.32896940 7.33884060 8.93794840 0.00897232 -0.02621543 -0.00825843 +H 7.81723300 6.48094800 9.38291540 0.23531028 -0.40498367 -0.04338543 +N 7.44338360 9.90209500 9.02738840 0.66243242 -0.28377309 -0.31991057 +O 9.97338120 10.85110700 10.76626300 -0.10821816 -0.05348772 0.21236550 +O 8.04325460 10.83059500 8.46374540 0.11798246 0.17700511 -0.10301378 +O 6.37798480 10.00148820 9.61435680 -0.80614541 0.08114893 0.41616008 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=0.1 energy=-136.23270021 stress="0.0004720471265036699 1.1602391246177397e-05 -1.6139880999566762e-05 1.1602391246177397e-05 0.00036400127328583724 8.495958450076018e-05 -1.6139880999566762e-05 8.495958450076018e-05 0.0001805294973381751" free_energy=-136.23270021 pbc="T T T" +C 12.35848800 11.06099300 10.64630080 -0.32080431 0.06318075 0.05315119 +C 13.51289460 10.11162940 10.94282720 0.05277791 0.04946943 -0.17610748 +C 10.99108540 10.37828240 10.71844860 0.11047321 0.42630713 -0.04314354 +C 14.87486160 10.78944840 10.84397380 -0.00326942 0.00677465 -0.05983083 +C 7.02150820 9.87623540 9.69508460 0.10720998 -0.41535965 0.45800714 +C 6.44920540 10.48521980 8.45714320 -0.26421382 0.26859689 -0.27129076 +H 12.36844200 11.91606860 11.34548480 0.01218735 -0.03546811 -0.00238981 +H 12.47958540 11.48985040 9.63679760 0.06039614 0.01052821 -0.09462058 +H 13.47182260 9.26613740 10.23805920 -0.00114528 -0.07753599 -0.03296048 +H 13.38291960 9.68134640 11.94337380 -0.01662055 -0.08598502 0.19887246 +H 10.96797040 9.49921240 10.06288180 -0.01494747 -0.22627587 -0.18269744 +H 10.78791460 10.03591320 11.73685480 -0.06970035 -0.06930907 0.20426071 +H 15.03938900 11.21647840 9.84517100 -0.02413737 0.02291083 -0.10060824 +H 14.96741880 11.60927040 11.56451720 -0.00871326 0.14241625 0.13932006 +H 15.69262380 10.08837460 11.03635580 0.13384015 -0.14204437 0.04900539 +H 10.04287540 11.58048980 9.49371800 0.10356831 0.19601080 -0.62832263 +H 6.29877400 9.29976400 10.28966860 -0.00297019 0.04058268 -0.04325480 +H 7.49457720 10.61180600 10.35413180 0.08343127 0.15110953 0.10394112 +H 7.20620280 11.02079860 7.88169620 0.16433488 0.10088129 -0.07472672 +H 6.00035020 9.73650740 7.79945760 -0.07769814 -0.15774113 -0.09625454 +H 5.66284600 11.20472240 8.73525340 0.03076139 -0.04104755 0.03262425 +N 8.15574260 8.89773820 9.43364900 -0.16142922 0.48271200 -0.63505355 +O 9.90369020 11.27246240 10.39330780 -0.02775423 -0.28566585 0.67937105 +O 8.42075740 8.10052740 10.32856140 0.13020018 -0.37348253 0.44171263 +O 8.76050060 8.98981640 8.35201080 0.00422284 -0.05156533 0.08099541 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=0.1 energy=-136.14847808 stress="0.0003514226351142622 0.00011154551107527932 -2.5150485581221135e-05 0.00011154551107527932 0.00031608219931903277 5.075391747970762e-05 -2.5150485581221135e-05 5.075391747970762e-05 0.0003387034443986814" free_energy=-136.14847808 pbc="T T T" +C 12.63277660 11.26127220 10.85421400 -0.06348527 -0.38272342 -0.04930384 +C 13.79861360 10.30504360 11.14881280 -0.02989168 0.37998824 -0.58642021 +C 11.27027680 10.57077640 10.88177240 0.44833265 -0.18227701 0.19581128 +C 15.16075880 10.97234080 10.96446480 0.00161285 -0.12185795 0.20238794 +C 7.97388620 9.72937960 8.71716620 -0.00989695 0.10952621 -0.02989384 +C 9.08123440 8.85283660 8.17920060 -0.02131456 0.02049645 -0.10181134 +H 12.63135980 12.08988820 11.56901520 0.00812253 0.21025248 0.18681929 +H 12.77661300 11.70288080 9.85375080 0.04155938 0.06183028 -0.11527860 +H 13.72944640 9.43872680 10.47265560 -0.02583710 -0.09572448 -0.02491840 +H 13.70634060 9.91922140 12.15937320 -0.05745993 -0.19565652 0.50834338 +H 11.27228380 9.72572280 10.17028700 0.00532728 -0.09110704 -0.08772774 +H 11.07295200 10.15062660 11.88146060 -0.00773729 -0.00205334 -0.00287958 +H 15.29562400 11.33225520 9.94140020 -0.00871481 0.07319210 -0.25855690 +H 15.27883980 11.83547240 11.63137760 -0.00348304 0.09712731 0.10004632 +H 15.98211340 10.27554080 11.17735600 0.04692374 -0.04880103 0.02952883 +H 10.46026440 12.06450920 9.90326340 -0.02719890 -0.06994646 0.06576675 +H 7.50713800 10.36278780 7.95357980 -0.00269533 0.01831019 0.00292270 +H 8.33739740 10.37053900 9.53707300 -0.01340257 0.00571537 0.01793965 +H 9.50001480 8.21888900 8.96095920 0.07097983 -0.11804589 0.17736359 +H 8.73244420 8.20768600 7.36476200 -0.06110244 -0.05048729 -0.07375137 +H 9.88161240 9.49090160 7.78534100 0.06512722 0.08366065 -0.02941552 +N 6.83466580 8.93705600 9.31983600 0.62141186 -0.13349066 -0.03330177 +O 10.18648940 11.44990000 10.61074380 -0.34067301 0.36724921 -0.16248559 +O 5.71169160 9.42910800 9.24987060 -0.66745485 0.28443859 -0.04420370 +O 7.11429240 7.86381620 9.86734500 0.03095041 -0.21961596 0.11301866 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=0.1 energy=-136.15377919 stress="0.0003470744128836061 2.748831772243022e-05 -7.43712637252833e-06 2.748831772243022e-05 0.00037563796162466136 -1.4998571123826001e-05 -7.43712637252833e-06 -1.4998571123826001e-05 0.0003209747622850845" free_energy=-136.15377919 pbc="T T T" +C 12.56972120 11.07690080 10.68630520 0.03212885 -0.23927828 -0.06538226 +C 13.75994040 10.12641840 10.84879420 0.04644786 0.38210041 0.21910284 +C 11.21984000 10.37881640 10.81481180 0.22290362 0.05753785 0.14191713 +C 15.10404700 10.85765800 10.78042560 -0.18360138 -0.08205253 0.06344983 +C 6.77655060 8.44092120 9.34250480 0.11176483 -0.02385502 -0.09263312 +C 7.38421340 7.68536400 8.18332740 0.15795334 0.40877045 0.06661030 +H 12.61255020 11.86935680 11.44668680 0.03046346 0.08042730 0.10704428 +H 12.62114120 11.57984980 9.70900760 -0.00085342 0.07156226 -0.09080483 +H 13.72258360 9.34136860 10.08611940 -0.01580374 -0.18339710 -0.20572974 +H 13.67707140 9.61627400 11.82064620 -0.01453497 -0.08824517 0.09221340 +H 11.07509000 9.67240280 9.98821940 -0.01615532 -0.18771123 -0.22511760 +H 11.20469020 9.78661520 11.74874320 0.00444176 -0.03992059 0.07731661 +H 15.23338100 11.34576260 9.80946100 0.04676189 0.08869680 -0.20524316 +H 15.16243780 11.64255560 11.54771900 0.00639626 0.02558215 0.06661206 +H 15.94880420 10.17562860 10.93069200 0.10493463 -0.08565092 0.01405455 +H 9.55062760 11.16437460 10.12434940 -0.13133808 -0.03481766 -0.13542360 +H 6.97074780 7.96066740 10.30572920 0.03891660 -0.11993217 0.20633270 +H 5.70039300 8.58467920 9.26090940 -0.30193001 -0.00063299 -0.03632859 +H 7.17423400 8.18577160 7.23221940 -0.02258552 0.02388910 -0.09793644 +H 8.47024100 7.60308480 8.29209820 0.07551115 -0.02988101 0.00780386 +H 6.95864500 6.68607880 8.15371880 -0.17124208 -0.37620340 -0.01891953 +N 7.32465320 9.83283160 9.52624640 0.27455505 0.36142863 -0.03590960 +O 10.16525200 11.33011560 10.85954020 -0.11255159 0.24772217 0.16820922 +O 6.70719080 10.59274500 10.27741460 -0.09734858 -0.10678103 0.00135116 +O 8.38370420 10.13322100 8.93883880 -0.08523459 -0.14935800 -0.02258946 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=0.1 energy=-149.04124068 stress="0.00029809004438070504 7.566593996326526e-06 -1.7787676857854699e-07 7.566593996326526e-06 0.00017091993257476452 5.704497794654127e-05 -1.7787676857854699e-07 5.704497794654127e-05 0.0002088057244481295" free_energy=-149.04124068 pbc="T T T" +C 10.36225060 10.40868860 7.66332460 0.27684325 -0.07283452 -0.09570060 +C 11.37413820 9.28831540 7.38445460 -0.00953621 0.42517870 -0.30818254 +C 8.93010880 9.91146060 7.73614160 0.11757707 -0.23195582 -0.14900867 +C 12.81792840 9.79347180 7.31795820 -0.18346957 -0.29979375 0.26343542 +C 9.08046100 10.21639940 13.20381560 -0.11908014 0.00983202 0.27768768 +C 10.25658680 9.63344900 12.42350280 0.07448962 0.03040468 0.18870766 +C 9.37915660 10.45146540 14.68994420 -0.05383212 0.05427534 -0.27888248 +H 10.62270960 10.88858360 8.61506600 0.01841153 0.06923240 0.17977472 +H 10.45030060 11.18867880 6.88834020 -0.01424846 0.06390929 -0.08712218 +H 11.11646260 8.79174560 6.43573940 -0.03007156 -0.06219338 -0.07580015 +H 11.28118220 8.53907120 8.16974640 -0.01115429 -0.29382089 0.30966734 +H 8.60425420 9.54552520 6.74335680 -0.03487476 -0.00247739 -0.03612614 +H 8.87515040 9.05490420 8.42114600 -0.03514929 -0.08176583 0.08680857 +H 12.94185080 10.55509940 6.54983100 0.02848145 0.27308042 -0.29343931 +H 13.11736420 10.23363700 8.27782720 0.03768327 0.05837397 0.09586358 +H 13.51599960 8.97565080 7.09722100 0.05777213 -0.05754858 -0.01945905 +H 8.02082000 11.64880580 7.67068740 -0.00114489 0.03643492 -0.00993395 +H 8.77473120 11.16172520 12.73407160 -0.02480412 0.15643120 -0.08211307 +H 8.21463140 9.54354940 13.10661700 -0.07755020 -0.10474477 -0.02515328 +H 10.58855240 8.70174000 12.90566640 0.04259895 -0.10825285 0.04056480 +H 11.11116860 10.32467280 12.49509360 0.08995703 0.06923058 -0.01212180 +H 9.62510560 9.51424500 15.19924340 0.05734819 -0.18267445 0.09257109 +H 10.22908700 11.13208740 14.81590540 0.15450059 0.09606178 0.03023813 +H 8.52251920 10.89926440 15.20855780 -0.08796981 0.01842541 0.02895783 +H 9.62575880 10.17238200 10.55361500 -0.08714970 0.20588879 -0.10556863 +H 9.30233660 8.62320060 10.92009900 -0.00745337 -0.01668587 0.01649699 +N 10.01667620 9.35097580 11.01406500 0.00781748 -0.22481400 -0.15167236 +O 8.01182580 10.87085520 8.25509180 -0.18599203 0.17280262 0.11951042 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=0.1 energy=-149.05899941 stress="0.00027314996631362654 7.398466465002609e-06 -2.368016703492769e-05 7.398466465002609e-06 0.00024029073012422778 5.149265625833803e-05 -2.368016703492769e-05 5.149265625833803e-05 0.0002414863099218181" free_energy=-149.05899941 pbc="T T T" +C 10.25502800 10.36361620 7.93408540 0.04535759 -0.38067239 0.07499681 +C 11.25934720 9.30937340 7.45166040 -0.07191470 0.11399470 0.09892480 +C 8.84811120 9.80651400 8.08985780 -0.12125863 0.09853910 -0.08101303 +C 12.69079640 9.82920580 7.41833260 -0.00557221 0.11178601 -0.06763225 +C 9.84759820 9.56810900 11.87083500 -0.04650865 0.06820283 0.10984922 +C 9.68913640 10.37658500 13.16783020 -0.31172935 0.13105452 -0.40275279 +C 11.29885880 9.44328100 11.43411800 0.15596718 -0.02887075 -0.05602391 +H 10.57680960 10.75908340 8.90462780 0.06881198 0.10123295 0.17392490 +H 10.24409700 11.20773320 7.23564100 -0.00724368 0.22963854 -0.19783081 +H 10.96751400 8.95461960 6.45413680 -0.04964529 -0.05938501 -0.15870268 +H 11.20694040 8.42869820 8.11294780 -0.02478421 -0.03814706 0.04490626 +H 8.47560880 9.41908480 7.12298240 -0.00828428 -0.01625735 -0.06015954 +H 8.84490540 8.96512020 8.79345680 0.04646722 -0.12016165 0.10251657 +H 12.78748400 10.70243460 6.75674900 -0.02303105 0.04101824 -0.04824466 +H 13.02187500 10.14114400 8.41551180 0.02857074 0.04356483 0.16911816 +H 13.39246580 9.06889180 7.06257420 0.10800246 -0.15217144 -0.07165062 +H 7.85652600 11.50808140 8.04180080 0.00143526 0.05351066 -0.03995044 +H 9.41659820 8.56653780 12.02294760 -0.06285506 -0.10590597 0.01783019 +H 9.24973700 10.04558520 11.07717700 -0.03539602 0.03547776 -0.01955600 +H 10.12080660 11.37859000 13.01760300 0.05443854 0.08095071 0.00036565 +H 10.27150460 9.91092680 13.96313160 0.22672899 -0.18784482 0.31133272 +H 11.74726980 10.42747860 11.24319800 0.02663114 0.12616768 -0.01914092 +H 11.91360700 8.95557600 12.20263160 0.03386905 -0.05695348 0.10615554 +H 11.40652760 8.85447320 10.51442800 -0.02171500 -0.05888168 -0.08032429 +H 7.89262260 9.64544620 13.84252660 -0.04715924 -0.10820057 0.03913037 +H 7.74196860 10.98915360 12.93206080 -0.04183193 0.06403553 -0.07952625 +N 8.31845200 10.55475000 13.65530700 0.07162877 0.03903268 0.07864020 +O 7.91726600 10.74854360 8.64583100 0.01102038 -0.02475458 0.05481682 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=0.1 energy=-149.01531468 stress="0.00027260505760090043 6.042517331931848e-06 -3.103027428722295e-05 6.042517331931848e-06 0.00025261490196874055 -2.1616780291492817e-06 -3.103027428722295e-05 -2.1616780291492817e-06 0.0002267142993377525" free_energy=-149.01531468 pbc="T T T" +C 10.25127600 10.34190280 8.06869320 0.39212650 0.14553389 -0.02820401 +C 11.26695560 9.28111500 7.63965100 0.11146728 0.08596411 -0.05981374 +C 8.81807740 9.90036860 7.90240380 -0.39383823 -0.11890028 0.08864438 +C 12.71690620 9.77450320 7.70293580 -0.29624314 -0.34241114 0.31294303 +C 9.64126380 9.20464880 12.57963500 0.02425252 0.27369854 0.16132853 +C 9.88735600 10.70020980 12.30631620 0.15271715 -0.31928605 -0.02112692 +C 8.93963300 8.49905220 11.42914760 0.13280526 0.06721279 -0.11160185 +H 10.42132980 10.60279400 9.12329560 -0.00056412 0.02125568 0.12173494 +H 10.42686640 11.27002220 7.49244960 -0.02616068 0.00221850 -0.01339516 +H 11.04171720 8.94321020 6.61604800 -0.03218951 -0.01723777 -0.09809134 +H 11.14836700 8.39447840 8.28027140 -0.00792944 -0.09241540 0.07809837 +H 8.57197940 9.77575020 6.83517400 -0.00909252 -0.01689872 -0.18674332 +H 8.65580700 8.92173640 8.37963020 0.02894571 -0.02768059 0.03005204 +H 12.88070320 10.60056280 7.01743460 0.07516679 0.36856850 -0.30306430 +H 12.96429560 10.12455120 8.71411280 0.03097320 0.04667520 0.09161526 +H 13.42249700 8.97557840 7.44988520 0.09044059 -0.09521755 -0.06225373 +H 7.98940880 11.66519320 8.17245340 0.00312611 0.09800235 -0.03669046 +H 10.60871780 8.72212440 12.79340980 0.07378846 -0.05142560 -0.00589429 +H 9.04785820 9.11412620 13.50680920 -0.03301102 -0.01295956 0.00040434 +H 8.92647840 11.19931740 12.13879620 -0.20675347 0.11059276 -0.03291879 +H 10.44487100 10.80325960 11.36230620 0.03649681 0.00961937 -0.08919615 +H 8.00871500 9.00941860 11.15411640 -0.11423552 0.06095835 -0.04695699 +H 9.58174440 8.48157600 10.53473100 -0.01187923 0.00824988 -0.01939108 +H 8.69943520 7.46365460 11.67920500 -0.07078459 -0.24676991 0.04722775 +H 11.54263060 11.03460420 13.48029620 0.11758818 -0.06780340 -0.02815196 +H 10.13720220 11.38371860 14.23113140 -0.02738667 0.01945360 -0.03686476 +N 10.61883080 11.44177600 13.32834580 -0.05794071 0.14634613 0.20028211 +O 7.86692360 10.77168800 8.53459180 0.01811428 -0.05534368 0.04802810 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=0.1 energy=-149.05529753 stress="0.0002844679507134648 1.1806114104046224e-05 -5.163529346639185e-05 1.1806114104046224e-05 0.00021866802039906537 7.195816522552519e-05 -5.163529346639185e-05 7.195816522552519e-05 0.00016007056068009754" free_energy=-149.05529753 pbc="T T T" +C 10.30982280 10.32417840 8.12942080 -0.22470381 -0.02141138 0.08560358 +C 11.30479400 9.27553700 7.64278340 0.16810158 0.25241840 -0.11206929 +C 8.90718560 9.76423080 8.35963500 0.07769504 0.09285771 -0.19758838 +C 12.74352140 9.80183720 7.61407520 -0.14016917 -0.44444494 0.36760490 +C 9.67753160 9.22604040 12.24436000 0.20811800 0.06839036 0.02139938 +C 9.75193400 10.76043180 12.28568060 -0.39930260 -0.22942900 -0.17056274 +C 10.91274900 8.59603820 11.59373420 -0.48679512 -0.11587273 -0.13459159 +H 10.66086200 10.75999400 9.07433480 0.07101338 0.04392865 0.16481627 +H 10.25964560 11.15804320 7.41399360 0.00322485 0.12173604 -0.14614391 +H 11.01621900 8.92761540 6.64177300 -0.04689209 -0.06561233 -0.15121926 +H 11.24821760 8.39825120 8.29620360 0.01885633 -0.21469923 0.16231363 +H 8.48447780 9.38926700 7.40665660 -0.01783620 0.00667803 -0.00914364 +H 8.96203940 8.91071560 9.04331000 -0.01857640 -0.15708672 0.15208305 +H 12.84993620 10.64446200 6.93825480 0.02875625 0.38472954 -0.31090992 +H 13.04922960 10.13446920 8.61833280 0.01849768 0.02437496 -0.00009472 +H 13.44802560 9.02063300 7.29918340 0.04754852 -0.03206352 -0.05019200 +H 7.94813080 11.47828080 8.43510240 -0.02781156 0.39990795 -0.29617808 +H 9.57157380 8.84770600 13.27427920 -0.02088739 -0.02476711 0.07391888 +H 8.76302840 8.92814800 11.70838660 -0.05585794 -0.01879369 -0.05970021 +H 9.75360980 11.14284380 11.25439520 0.03289171 0.03912447 -0.07895860 +H 10.69754240 11.06612520 12.73454880 0.37279066 0.11309586 0.19894752 +H 11.05208300 8.97594240 10.57539720 0.04740272 0.05255354 -0.13455280 +H 11.81673680 8.82306380 12.15397920 0.35373360 0.08976922 0.23844131 +H 10.82038540 7.50320480 11.52374340 0.02130054 -0.04434162 0.02324031 +H 8.59942720 11.08863860 13.95351560 -0.00142674 -0.01889918 0.10840936 +H 7.77559900 11.23593140 12.55221080 -0.21962606 -0.04446611 -0.15592176 +N 8.66856340 11.43846240 12.99613480 0.15367128 0.13451503 0.09370598 +O 8.00940020 10.68995000 8.98600560 0.03628297 -0.39219217 0.31734274 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=0.1 energy=-149.04349371 stress="0.0002613483148886053 -6.766710897695306e-05 -3.355703690967253e-05 -6.766710897695306e-05 0.00023213499383999999 5.918692656534363e-05 -3.355703690967253e-05 5.918692656534363e-05 0.00011427075368793199" free_energy=-149.04349371 pbc="T T T" +C 10.27835540 10.32718620 8.12002020 0.35137879 0.01878844 0.02257070 +C 11.33248520 9.25687780 7.80412740 -0.23869420 0.06475612 0.19359509 +C 8.88145240 9.75672580 8.28237620 -0.10450860 0.65882889 -0.37108497 +C 12.74015040 9.81469780 7.70291540 0.20449807 0.04280203 0.03211509 +C 9.15046300 10.38686440 12.63599800 -0.08504018 0.12203817 -0.14290899 +C 10.31644620 9.62981200 11.99626720 -0.12109697 -0.03291459 -0.00114605 +C 8.98482600 11.80655580 12.08546180 0.20864036 -0.20847486 0.00859018 +H 10.56060620 10.85437540 9.04729060 -0.02503110 0.00225513 0.02104989 +H 10.28739000 11.09135620 7.32151020 -0.06568831 0.00345333 -0.03175805 +H 11.06454200 8.75132500 6.86989200 -0.06578866 -0.12972711 -0.23349731 +H 11.29897440 8.48390020 8.58859500 0.00254853 -0.05582951 0.06240134 +H 8.55445420 9.28962100 7.34092380 -0.07550527 -0.13091253 -0.16600636 +H 8.87106120 8.98927000 9.04583660 -0.02769892 -0.40853507 0.45671028 +H 12.81623800 10.58363540 6.92592200 -0.02667668 0.13658647 -0.15028110 +H 13.05532880 10.27823260 8.64711080 0.00326089 0.03971032 0.11204414 +H 13.47604200 9.03678860 7.46113400 0.01907475 -0.09468424 -0.00852154 +H 7.87921220 11.43920200 8.05565860 0.01156988 0.42239617 -0.45521702 +H 8.22252520 9.81807920 12.46925100 -0.09149925 -0.06685784 -0.03312692 +H 9.29623560 10.41780240 13.72253840 0.05954894 0.00348201 0.25278652 +H 11.24531220 10.18822580 12.16288480 0.21230266 0.11605975 0.04700043 +H 10.17311540 9.61210040 10.90651240 -0.00873452 -0.03106712 -0.09100531 +H 9.90753880 12.38961020 12.22171660 0.05457464 0.04888524 0.01587808 +H 8.75693440 11.77898020 11.01410860 -0.04474057 0.00462298 -0.16562974 +H 8.17612440 12.34448300 12.58585540 -0.17489396 0.09296650 0.11699843 +H 9.69668860 7.69784700 12.27684880 -0.22456962 -0.17019845 -0.05073396 +H 10.69724640 8.22563920 13.44729400 0.04452090 0.00448379 0.17993674 +N 10.53444040 8.25159680 12.44097720 0.17872922 0.09650487 -0.11901877 +O 7.91983620 10.73894360 8.71270260 0.02951917 -0.54941889 0.49825918 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=0.1 energy=-149.10115847 stress="0.00031509765118649776 -7.30294890594374e-05 -1.002861344461331e-05 -7.30294890594374e-05 0.00020612316751638873 1.4823727728682635e-05 -1.002861344461331e-05 1.4823727728682635e-05 0.0001437030768087463" free_energy=-149.10115847 pbc="T T T" +C 10.33651200 10.47098360 8.13703140 -0.13213076 -0.27326742 -0.36413338 +C 11.27720140 9.31210600 7.78585240 -0.03019842 0.18817435 0.15733558 +C 8.87847900 10.03305620 8.25909660 0.25864966 0.39844023 0.51506370 +C 12.72448660 9.75895480 7.59744700 -0.01989066 -0.21606946 0.19166921 +C 9.98273020 9.18883480 11.96776540 0.12803669 -0.34877613 -0.14773316 +C 9.51828320 10.51038900 12.55221100 -0.31389800 0.41802786 0.08713632 +C 11.18710760 8.59871880 12.69617740 0.01418962 -0.06661030 -0.09926332 +H 10.65051500 10.93259620 9.07503000 0.08398918 0.14486630 0.33567298 +H 10.41358180 11.25069800 7.36102120 0.01909385 0.08704003 -0.06612124 +H 10.92088480 8.81404100 6.87710220 -0.07590099 -0.09898925 -0.22883093 +H 11.21949880 8.55668500 8.58469420 0.02261901 -0.07010270 0.07820989 +H 8.50945140 9.64777220 7.30965440 -0.18464066 -0.16278968 -0.48009453 +H 8.79255420 9.22904300 8.99955620 -0.03672075 -0.13472474 0.09146755 +H 12.81347940 10.47693480 6.77984220 0.02307846 0.19719835 -0.22525268 +H 13.10775800 10.24202800 8.50715420 0.03358279 0.03614959 0.05774684 +H 13.38288820 8.90816180 7.37093860 0.01484837 -0.01476733 -0.01274519 +H 8.06952880 11.83035240 8.14960580 0.01692455 0.22963713 -0.18844966 +H 9.14708600 8.47056020 11.98637900 -0.07897300 -0.04803691 0.02665694 +H 10.22927380 9.33134540 10.90427060 0.02353462 0.02824729 -0.09757855 +H 10.33101000 11.25317400 12.47113040 0.02096183 0.01987954 -0.03115853 +H 9.34136220 10.38992180 13.63337800 0.00304133 -0.03736955 0.08971144 +H 12.03576980 9.29226220 12.68446940 0.14503589 0.12772953 -0.01508736 +H 10.95124860 8.39432880 13.74540500 -0.05468509 -0.03664822 0.21590422 +H 11.52880500 7.65499120 12.24663480 -0.03325755 -0.00764796 -0.04324346 +H 7.51832580 10.48733860 12.09686380 -0.54446800 -0.43778007 0.09129910 +H 8.40832420 11.23848460 10.95985380 -0.05004946 0.00131957 0.01237451 +N 8.30525100 11.10322780 11.97217260 0.73828996 0.38024408 -0.07590506 +O 8.01959640 11.07833200 8.75696320 0.00893751 -0.30337410 0.12534876 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=0.1 energy=-149.05118271 stress="0.000326559521096215 2.1616218555671487e-06 -1.056800466327214e-05 2.1616218555671487e-06 0.0001739681233526086 4.934978389618504e-05 -1.056800466327214e-05 4.934978389618504e-05 0.00016338060149029984" free_energy=-149.05118271 pbc="T T T" +C 10.30402160 10.36844020 8.14023100 -0.30285658 0.15531294 -0.01852101 +C 11.29209100 9.31377580 7.65749620 0.04404904 0.08975376 0.00827824 +C 8.85390920 9.87822760 8.19737880 0.38807967 -0.28644092 -0.11674312 +C 12.73291440 9.82199020 7.62837800 -0.09398528 -0.53448704 0.26466464 +C 9.03679340 10.21624620 12.40449380 0.00566528 -0.03703999 0.05083923 +C 10.45892980 9.64704600 12.35331280 -0.10058391 -0.10634406 -0.16964361 +C 8.90374580 11.35733800 13.40973320 0.00651510 -0.03890615 -0.03737100 +H 10.58510900 10.72769060 9.13952220 0.08247483 0.04242485 0.18592212 +H 10.35180300 11.25405240 7.48047320 0.02293761 0.01715551 -0.04032129 +H 10.99778400 8.97346360 6.65699440 -0.05073497 -0.07049682 -0.21209591 +H 11.22435800 8.42930360 8.30684520 0.03694566 -0.12418934 0.09624181 +H 8.53205300 9.55803060 7.18984940 -0.06096742 -0.01725972 -0.09922751 +H 8.78568360 8.98889000 8.84443440 -0.02562905 -0.01975666 0.04123143 +H 12.83916000 10.67743300 6.97050780 0.04748841 0.42025041 -0.32647488 +H 13.05436680 10.12143380 8.63258960 0.05945918 0.07342092 0.13576360 +H 13.42237080 9.03731480 7.28546820 0.02637242 0.00557385 -0.03372926 +H 7.95092220 11.61380920 8.19865900 -0.00781542 0.16734517 -0.09598577 +H 8.74297040 10.56059080 11.40069020 -0.01344311 0.02341106 -0.08819862 +H 8.33710440 9.40370980 12.66660120 -0.01566121 -0.02869606 0.00846501 +H 10.76013680 9.32484900 13.35893320 0.05197335 -0.05422828 0.16725500 +H 11.15875560 10.44823320 12.07228240 0.08847280 0.08702041 -0.04255770 +H 9.14831560 11.02403120 14.42663800 0.03211389 -0.05091847 0.12157187 +H 9.58509380 12.18254460 13.16584200 0.08440418 0.10412674 -0.04628931 +H 7.88732120 11.76554740 13.43189220 -0.13193739 0.04102061 -0.01342150 +H 10.42354240 8.78684860 10.49514540 -0.09032246 0.08216787 -0.35785311 +H 10.08260300 7.74096120 11.68824820 -0.28593915 -0.36871706 0.13149533 +N 10.68140760 8.51825080 11.43858940 0.35996360 0.34612012 0.25756333 +O 7.94579320 10.81863580 8.75396580 -0.15703908 0.08237635 0.22914201 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=0.1 energy=-149.04901435 stress="0.00023911016739759433 2.7468238787572254e-05 2.2708351581009413e-05 2.7468238787572254e-05 0.00025104806472532446 3.0953322721209944e-05 2.2708351581009413e-05 3.0953322721209944e-05 0.0002030658578937117" free_energy=-149.04901435 pbc="T T T" +C 10.35050160 10.39768460 7.69226380 0.12378315 -0.25271724 -0.06254709 +C 11.34278780 9.27014140 7.38344220 0.04798517 0.27961511 -0.09754945 +C 8.90470780 9.92531800 7.73814380 0.07810065 0.00112772 0.00273380 +C 12.79815900 9.74561700 7.38899900 -0.15738431 -0.24121378 -0.26080043 +C 10.04373900 10.48613220 13.19349820 -0.05452646 -0.02110595 -0.13507587 +C 9.41210920 9.32039040 12.41735300 0.44241926 0.01284296 -0.01649935 +C 9.59485840 10.54200580 14.64985220 0.11840835 0.01357027 -0.06567917 +H 10.60468480 10.84819240 8.65954600 0.02980376 0.07944402 0.21839403 +H 10.45899520 11.19831880 6.94745940 0.01338339 0.15681408 -0.16454625 +H 11.10017420 8.82767440 6.40524900 -0.00983375 -0.04647841 -0.08788419 +H 11.21063260 8.47112160 8.12193240 -0.02656498 -0.17344041 0.15707976 +H 8.56981120 9.60907580 6.73580200 -0.03281584 -0.04636220 -0.12749167 +H 8.81549340 9.06160380 8.40746680 -0.00366363 -0.13230967 0.07649329 +H 12.95937740 10.54219260 6.65143340 0.00802483 0.08941361 -0.08724842 +H 13.07753700 10.14169860 8.36535080 0.09220114 0.13056547 0.32800804 +H 13.49085080 8.92591840 7.14755140 0.00653120 -0.00834032 0.01100286 +H 8.04379960 11.69351420 7.72384500 0.01377625 0.21960013 -0.15803184 +H 11.14101540 10.39341480 13.13599220 0.06480185 -0.00909954 0.01659640 +H 9.79169500 11.43062660 12.68060920 -0.02254834 0.01818176 0.00359315 +H 8.32603940 9.38129620 12.49081380 -0.40800531 0.01872044 0.02801255 +H 9.70026860 8.37105040 12.90072060 -0.00345180 -0.02987273 0.01611332 +H 8.51385480 10.69775360 14.72336660 -0.21029678 0.03007032 0.01802067 +H 9.82853200 9.60589720 15.17152040 0.03690550 -0.13322649 0.07969733 +H 10.08754320 11.35587200 15.19443180 0.04297891 0.09376380 0.06470641 +H 10.76473960 9.23563760 10.87288900 0.30727673 -0.01347663 -0.02057716 +H 9.39703060 10.04683660 10.49885180 -0.06253494 0.08520769 -0.05120194 +N 9.75508420 9.22823040 10.99531420 -0.27118498 -0.04976951 0.07317096 +O 8.01597600 10.90471540 8.28459940 -0.16356901 -0.07152450 0.24151027 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=0.1 energy=-149.04139443 stress="0.0003478531222866787 -8.917512473041824e-06 -4.8778267630055285e-06 -8.917512473041824e-06 0.00018700239793188224 4.678924222634619e-05 -4.8778267630055285e-06 4.678924222634619e-05 0.00018149730574323458" free_energy=-149.04139443 pbc="T T T" +C 10.29274960 10.30635680 8.04651500 -0.27965049 0.09701771 0.17530057 +C 11.35579100 9.23976300 7.82846860 0.18980585 0.15834295 -0.07200651 +C 8.87397720 9.74458960 8.05448720 -0.00948444 0.10309157 -0.10166526 +C 12.77427760 9.81604880 7.80014520 -0.12850647 -0.31342646 -0.29172898 +C 9.02746100 10.07221960 12.68223940 -0.10632814 0.00182048 -0.09666889 +C 10.40258580 9.91653900 12.03494120 0.05201049 -0.01715314 0.23228279 +C 8.08885700 10.96496480 11.88012700 -0.08006397 0.00961021 -0.19183357 +H 10.46419260 10.83099500 9.00136480 0.03295556 -0.00326057 0.02175297 +H 10.36312280 11.07242260 7.25929340 0.05175745 0.10547323 -0.15134342 +H 11.15049780 8.71179480 6.88583280 -0.00386483 -0.08134901 -0.11539192 +H 11.28076260 8.48866340 8.62425200 -0.00176856 -0.16218462 0.15967242 +H 8.66621080 9.22616420 7.09827300 -0.00489758 -0.01330706 -0.02713373 +H 8.76719840 8.99941060 8.85333080 -0.03209168 -0.08554196 0.11438732 +H 12.87844780 10.56429480 7.00296040 0.00214699 0.08364184 -0.06159235 +H 13.02153860 10.29565140 8.74591100 0.08707469 0.16517902 0.32751504 +H 13.52100500 9.02975260 7.61232840 0.00260560 0.00950632 0.03122552 +H 7.96028780 11.44339020 7.68293860 0.06390208 0.43921882 -0.41765224 +H 8.57796660 9.07655400 12.81008680 -0.05338060 -0.15569549 0.01439209 +H 9.15242400 10.47919060 13.69346320 0.06677663 0.08341856 0.22369260 +H 10.83673540 10.91211940 11.87303980 0.08000648 0.17453853 -0.05936855 +H 10.28829380 9.46981580 11.04058860 -0.02191576 -0.09799205 -0.21985017 +H 8.49709820 11.97866140 11.77114680 0.07883479 0.10954186 0.01200835 +H 7.92206380 10.58503340 10.86010260 0.01670144 -0.01317115 0.01891924 +H 7.10448300 11.06357220 12.35414320 -0.07440112 -0.02692623 0.08809902 +H 11.03214760 8.17478680 12.92868360 -0.02142094 -0.06544963 -0.00866544 +H 11.54394680 9.51820240 13.70084120 0.00808461 0.05804785 0.05465038 +N 11.38799360 9.12077040 12.77188160 0.06022187 -0.05318027 -0.06391709 +O 7.86217180 10.73047740 8.32076060 0.02489005 -0.50981130 0.40491980 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=0.1 energy=-149.04529504 stress="0.000295796489505235 2.2910738755925306e-05 -1.4397363998784423e-05 2.2910738755925306e-05 0.00019988104672261116 1.8809892497964482e-05 -1.4397363998784423e-05 1.8809892497964482e-05 0.0002121426411966278" free_energy=-149.04529504 pbc="T T T" +C 10.22162340 10.27673980 8.02145940 0.01639586 -0.02862250 -0.03678631 +C 11.27488260 9.20835300 7.71119280 0.21497115 0.49977973 0.43790334 +C 8.81645720 9.70981060 8.12200180 -0.17752863 0.02410911 0.06794488 +C 12.69170180 9.79396460 7.64358440 -0.22196645 -0.27027684 0.16030738 +C 9.83581660 9.75974200 13.14102900 0.02018654 -0.17644775 0.19782768 +C 9.84249200 10.32485440 11.72343080 -0.09830701 0.34299800 0.17853909 +C 8.84565840 8.60836360 13.31654320 0.08081894 0.01149678 -0.00814661 +H 10.46530380 10.79161500 8.96435220 0.05104959 0.00973828 0.05632774 +H 10.24293380 11.04562780 7.22980820 0.00604995 0.07709560 -0.07143091 +H 11.03647300 8.70399200 6.77801560 -0.11879605 -0.23124817 -0.45257737 +H 11.23541680 8.44100320 8.49689580 0.01337934 -0.13960267 0.11066880 +H 8.49796400 9.28368140 7.15312840 -0.00869390 -0.03213745 -0.10604319 +H 8.78296780 8.89094240 8.85578300 0.02330626 -0.05206892 0.06868677 +H 12.78083120 10.52154220 6.83442200 0.02247213 0.19536634 -0.21343449 +H 12.94926200 10.30365300 8.58113280 -0.00029922 0.06331218 0.08540602 +H 13.43754760 9.00846040 7.47813820 0.11768752 -0.08916092 -0.05809911 +H 7.98115300 11.48208580 8.10286960 0.05703214 0.48734625 -0.28927072 +H 10.85320700 9.41252220 13.39453640 0.03737989 0.00466391 -0.01444174 +H 9.60386900 10.56056140 13.86248000 -0.02306474 0.08751116 -0.00864934 +H 8.82999900 10.65800460 11.44709760 -0.06232022 -0.01386223 -0.04476201 +H 10.09325120 9.52499380 11.02142460 0.09047153 -0.25705098 -0.21796317 +H 7.81648960 8.94473480 13.14974220 -0.17279165 0.05757675 -0.03719327 +H 9.04550440 7.80258300 12.59753520 0.02948300 -0.08663821 -0.07610967 +H 8.89291080 8.17009980 14.32191540 0.02452129 0.00697220 0.07273040 +H 11.69752840 11.20945140 11.77512960 0.25357702 -0.08348058 0.05244993 +H 10.48037880 12.26149600 12.02530380 -0.08017198 0.08561999 0.06367953 +N 10.75346020 11.44587440 11.47614660 -0.07872272 -0.00240549 -0.17812212 +O 7.84210460 10.66156800 8.58648820 -0.01611958 -0.49058358 0.26055845 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2,4-trimethylbenzene perturbation=0.1 energy=-189.8464648 stress="0.0002523265754546704 6.915833657881822e-05 3.667213042383698e-05 6.915833657881822e-05 0.00019197835994287405 3.908154643321082e-05 3.667213042383698e-05 3.908154643321082e-05 0.00029596539722519965" free_energy=-189.8464648 pbc="T T T" +C 9.82864240 9.87044460 6.70835180 0.13937594 -0.00978458 0.07963289 +C 10.45754380 10.81423880 7.73529820 -0.12740399 -0.15332102 0.00835733 +C 8.68003940 10.53078860 5.95412160 0.26836357 -0.05595090 -0.16359576 +C 9.08753320 9.66640820 10.88017700 -0.46503797 0.32218153 -0.20367701 +C 9.93988880 8.59580620 11.16610360 0.52430276 -0.50332783 0.18782633 +C 10.51635820 11.18811720 12.18877740 -0.24971721 -0.48777151 -0.28556357 +C 9.38646740 10.93594320 11.38787580 0.27891842 0.33986658 0.27281542 +C 11.07850540 8.82917220 11.96191260 -0.41011832 0.33796178 -0.17867304 +C 11.35745400 10.09651760 12.46500880 -0.07113058 0.17959520 -0.00956793 +C 7.85613560 9.46757160 10.02905700 0.25068666 -0.13028267 0.08996171 +C 9.65693080 7.21036260 10.64905180 -0.06202772 0.13242852 0.00616720 +C 10.82081640 12.55730620 12.71348900 -0.03454903 0.07915436 -0.07706519 +H 10.61631180 9.53424960 6.01417320 -0.01227940 0.00981819 -0.01610943 +H 8.12138780 9.13329140 9.01635780 0.01044501 -0.05009860 -0.08821894 +H 10.91399500 11.66550080 7.21498820 0.09069550 0.16696165 -0.10434328 +H 9.67321340 11.22419940 8.39498220 -0.06401057 0.05019607 0.04902897 +H 9.01577760 11.44485300 5.44527940 0.02293385 0.08745292 -0.04856375 +H 8.26289180 9.86607000 5.19033860 -0.06056250 -0.09546693 -0.09519390 +H 7.87203320 10.81008080 6.62997300 -0.28516502 0.10022578 0.23740889 +H 11.09762920 9.84117420 9.31921000 -0.08146405 -0.07437013 0.14850720 +H 8.71963880 11.77397120 11.15579320 -0.01580313 -0.06487855 -0.01187366 +H 11.74577480 8.00649760 12.18441600 0.20452245 -0.27628671 0.06249058 +H 12.24463000 10.25032340 13.07846580 0.11542354 -0.00101526 0.07210212 +H 7.28243280 10.38916300 9.93304240 -0.12817246 0.24190878 0.00239479 +H 9.47703880 8.96350140 7.22673020 -0.03390201 -0.04240096 0.03771875 +H 7.19655580 8.69641680 10.44669960 -0.08537849 -0.09088290 0.07026813 +H 8.71065480 6.81816420 11.04577080 -0.12556666 -0.03613643 0.04693617 +H 9.56687140 7.19379380 9.55572540 -0.01492738 0.01271623 -0.16585165 +H 10.44818100 6.51010580 10.92580060 0.15534178 -0.09732477 0.06765422 +H 11.73284320 12.96263260 12.25609000 0.10757761 0.04626625 -0.06521963 +H 10.00510220 13.26054160 12.50824360 -0.06690833 0.04876841 -0.02533693 +H 10.98641960 12.54138900 13.79484420 0.03619007 -0.00717976 0.21980384 +O 11.48987920 10.20338180 8.50688680 0.18934766 0.02097724 -0.12022086 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2,4-trimethylbenzene perturbation=0.1 energy=-189.76210131 stress="0.0003342989237557098 -1.8428136833788956e-05 7.688787141238505e-05 -1.8428136833788956e-05 0.00026481464308731977 0.00011941482450572031 7.688787141238505e-05 0.00011941482450572031 0.00014591726465417164" free_energy=-189.76210131 pbc="T T T" +C 9.42107980 9.74339220 6.60686020 0.12938739 0.17120191 -0.25838795 +C 10.71024820 10.55545000 6.76800120 -0.18410077 -0.25341147 0.32146742 +C 8.21889000 10.62220780 6.25455680 0.02471050 -0.26056493 0.58833970 +C 10.19322140 9.54563260 12.68485760 -0.30375876 -0.32269631 0.17012077 +C 11.02671640 10.48055580 12.04178080 -0.06974669 0.00391250 -0.10088680 +C 8.65758160 9.55111640 10.77173280 0.00020451 0.11326748 -0.17970475 +C 9.02976580 9.08513940 12.04005040 0.65244972 0.67869589 -0.35565535 +C 10.64279520 10.95253900 10.78153580 -0.29871813 -0.13452975 -0.10822440 +C 9.47172600 10.51435600 10.14993000 0.22045720 -0.32153533 0.77669431 +C 10.52924420 9.03858480 14.06654100 -0.26526785 0.22575943 -0.14366857 +C 12.28281600 10.97720340 12.69677220 -0.03340373 -0.11445707 -0.00845367 +C 7.43171200 9.01748740 10.07793900 -0.02743921 -0.04862025 0.11904518 +H 9.58090900 8.97149280 5.83860320 -0.00408331 -0.03088043 -0.03738415 +H 9.23120520 9.20701680 7.54278460 -0.06475065 -0.09906552 0.21734198 +H 11.05778460 10.92022140 5.80026080 0.11832658 0.09032973 -0.28856990 +H 10.50801140 11.44303600 7.39408680 -0.00680328 0.12319991 0.06251975 +H 8.36909720 11.16591700 5.32945760 0.09195033 0.26744929 -0.48666779 +H 7.30641120 10.02347220 6.15327260 -0.09611484 -0.06404161 -0.04822547 +H 8.03365100 11.36304740 7.05077280 -0.00118400 0.01619537 -0.04242843 +H 11.56220700 9.56304880 8.22238000 -0.15233094 -0.11801669 0.51421258 +H 8.40364180 8.36620500 12.53848140 -0.34134622 -0.42299711 0.30489454 +H 11.26353860 11.69030380 10.28202360 0.17728131 0.19554455 -0.10862268 +H 9.18841800 10.92675800 9.19416780 -0.12254455 0.15029580 -0.36884214 +H 9.77823860 8.32530160 14.42575800 -0.04769505 -0.04663614 0.00276760 +H 11.50190760 8.54658420 14.08849240 0.33960662 -0.17846669 0.01001852 +H 10.58040120 9.86604080 14.79055660 0.00823520 0.04247685 0.04607528 +H 12.06858800 11.52405540 13.62237860 -0.05502965 0.10018558 0.18050629 +H 12.95218320 10.15105140 12.97359560 0.05885326 -0.09445263 0.02032357 +H 12.83689880 11.64581100 12.03584460 0.10727055 0.15097019 -0.14951713 +H 7.66329860 8.10199800 9.51251580 0.03565599 -0.06910516 -0.03507886 +H 6.64009780 8.75791380 10.79554640 -0.00944855 0.00214848 0.01756989 +H 7.01905940 9.73826200 9.36353880 -0.02914148 0.11329898 -0.07306335 +O 11.79338740 9.79510560 7.31519200 0.14851850 0.13454513 -0.55851595 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2,4-trimethylbenzene perturbation=0.1 energy=-189.83780879 stress="0.00022444333248380902 -5.4879080657222886e-05 8.262817487244164e-05 -5.4879080657222886e-05 0.00028221625139819296 8.505813168834875e-05 8.262817487244164e-05 8.505813168834875e-05 0.00022685166871210408" free_energy=-189.83780879 pbc="T T T" +C 9.17337860 9.55217620 7.38729680 0.34031866 -0.23560909 0.06751556 +C 10.41762140 10.41468020 7.17278100 -0.19303489 -0.05237845 0.14001535 +C 7.88206920 10.30730060 7.12933340 -0.02003056 0.18139322 0.01259172 +C 11.08317200 9.66177200 11.21779620 0.60655208 0.26047303 -0.33739211 +C 10.19418960 8.87500040 11.95393760 -0.64522883 -0.51231193 0.49751306 +C 9.33250360 11.33626720 10.83752380 -0.16421948 0.02393905 0.04132253 +C 10.64439940 10.87634460 10.67894260 -0.12526734 0.05789295 0.01354759 +C 8.87018000 9.32012520 12.11942660 0.49379735 0.46184358 -0.42821894 +C 8.44605800 10.53329420 11.56092420 0.19251353 -0.38786476 0.16124167 +C 12.51538320 9.22348440 10.99878620 -0.31166914 -0.10937395 0.25913181 +C 10.62572820 7.56794100 12.58078860 0.47618673 0.34938081 -0.40541426 +C 8.89029860 12.66131740 10.27756680 0.02539910 -0.01414440 0.08143208 +H 9.24965420 8.66308140 6.73638900 -0.02873441 0.03834111 0.03219252 +H 9.18917700 9.18026400 8.42897920 -0.03187718 0.02718428 -0.02818164 +H 10.50913520 10.69515620 6.11775580 0.06122545 0.01470384 -0.19724808 +H 10.31053320 11.35359460 7.74515220 0.00583010 0.10419024 0.07335429 +H 7.85087320 10.72147160 6.11281540 0.00249100 0.03734837 -0.11482510 +H 7.00989020 9.65949740 7.24713580 -0.17336515 -0.13159692 0.02577053 +H 7.76687000 11.14549040 7.83216240 -0.00414327 0.04070416 0.01839608 +H 11.58099220 9.50758440 8.44355000 -0.05503771 -0.15126543 0.61508350 +H 11.34605080 11.49187360 10.11614540 0.14721455 0.05448729 -0.07757931 +H 8.17428680 8.71738700 12.68717400 -0.24138737 -0.21597207 0.18705482 +H 7.41720840 10.84832040 11.70274100 -0.24403072 0.11919157 0.00478630 +H 13.06542100 9.92804320 10.37317720 0.09981472 0.16949420 -0.13562016 +H 13.05148080 9.12852520 11.95547700 0.04552898 0.01141563 0.04152789 +H 12.56091720 8.23228740 10.52771200 0.02990109 -0.11658504 -0.08205592 +H 10.96366720 6.84866300 11.81445720 -0.03148688 -0.00159830 0.03645730 +H 11.48353280 7.72026240 13.25702620 -0.02243196 -0.02772194 0.02107844 +H 9.82308080 7.11000620 13.14747640 -0.34831595 -0.17204121 0.21799809 +H 9.21194200 13.49289220 10.92103340 0.03733291 0.06048251 0.07541062 +H 9.31763320 12.84425140 9.28754320 0.09579929 0.03189741 -0.19776921 +H 7.79913100 12.72341460 10.18911340 -0.09089272 -0.03692707 0.00956525 +O 11.63803340 9.75444120 7.51509040 0.07124802 0.12102731 -0.62868230 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2,4-trimethylbenzene perturbation=0.1 energy=-189.73157616 stress="0.0003189941254696406 -1.3729716009097815e-05 2.784844031597543e-05 -1.3729716009097815e-05 0.00023990494244515692 4.0912886350363606e-05 2.784844031597543e-05 4.0912886350363606e-05 0.00014055872309979973" free_energy=-189.73157616 pbc="T T T" +C 9.20995040 9.67031220 6.77005220 -0.31060489 -0.01715792 -0.00118245 +C 10.41482580 10.54985000 6.51743280 0.24125613 -0.02446562 -0.06982141 +C 7.94587120 10.48556520 7.06116160 0.14871228 -0.29710616 0.16350198 +C 9.97473640 10.75965400 12.32234180 0.10135889 0.05740514 -0.20791824 +C 10.60120420 10.95368140 11.06635460 -0.10184919 -0.25425076 0.10306019 +C 9.65850980 8.37078040 11.82153540 0.03274015 0.32211435 0.05683700 +C 9.52001240 9.48496780 12.66737540 0.05487379 -0.19010196 -0.19752146 +C 10.74641920 9.84358360 10.22718300 -0.11842265 -0.10182978 0.25524779 +C 10.28309640 8.57454600 10.59040380 0.09066520 0.22898458 -0.07594392 +C 9.79992700 11.91258980 13.26691720 -0.06865900 0.02789335 -0.08151364 +C 11.08985700 12.30488880 10.63744640 0.01312505 0.02507244 0.16956016 +C 9.18425700 7.01246480 12.23622080 -0.22511545 -0.12077690 0.13059455 +H 9.05384120 9.01517400 5.90282660 -0.01093140 -0.06778234 -0.13170094 +H 9.41743720 9.00981620 7.62325560 0.04344397 -0.08913260 0.16512554 +H 10.26479920 11.15872020 5.61750320 -0.02714802 0.08567653 -0.13121309 +H 10.55118920 11.24999880 7.35824980 0.02021030 0.11821794 0.15987895 +H 7.69730900 11.14505500 6.22943000 -0.08005174 0.21093934 -0.26731922 +H 7.08109060 9.83334220 7.24385980 -0.01416845 -0.03352378 -0.01696255 +H 8.08123220 11.10461680 7.95555560 0.01876155 0.11201886 0.13133935 +H 11.77474160 9.21791620 7.01672060 0.03138224 -0.17474635 0.22813070 +H 9.03633220 9.34590820 13.63146080 -0.10855278 -0.00543789 0.22254697 +H 11.23798700 9.98141020 9.26916020 0.11271864 0.02401655 -0.23052139 +H 10.41222060 7.73719320 9.90570100 0.01624484 -0.11237739 -0.09559727 +H 9.33806900 11.59569760 14.20482040 -0.09222595 -0.06552776 0.16319816 +H 10.75885520 12.38617320 13.50803580 0.17471879 0.07142941 0.04052313 +H 9.16877360 12.70120940 12.83026400 -0.05188566 0.05261062 -0.03647611 +H 10.27273260 13.03892020 10.61890260 -0.09263216 0.09827845 -0.01887560 +H 11.84580800 12.70263580 11.33304440 0.03793881 0.01605478 0.00888115 +H 11.53450600 12.26887620 9.63971080 0.07991914 -0.00306467 -0.16455337 +H 9.98447960 6.43926860 12.72186580 0.14375355 -0.06444001 0.08259580 +H 8.35034220 7.06919280 12.95339720 0.03403661 0.02750205 -0.02789161 +H 8.84661720 6.41936540 11.37734300 -0.02755603 -0.02747669 -0.09783896 +O 11.62555060 9.81730140 6.27095800 -0.06605657 0.17098419 -0.22817021 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2,4-trimethylbenzene perturbation=0.1 energy=-189.76429388 stress="0.0003032256017800457 -1.0777475951045908e-05 8.510004342212907e-06 -1.0777475951045908e-05 0.00023071706652130923 -2.276730887621251e-05 8.510004342212907e-06 -2.276730887621251e-05 0.00015086968993424974" free_energy=-189.76429388 pbc="T T T" +C 9.18628100 9.66939640 6.66586180 -0.07039997 0.08018324 -0.09412960 +C 10.39543640 10.56479300 6.92477520 -0.06807456 -0.25314406 0.37954916 +C 7.95060760 10.46608960 6.24125540 0.28208125 0.02991992 0.03924675 +C 9.35687500 10.40780600 11.11458040 -0.01242147 -0.18228300 -0.28165995 +C 9.66737040 10.88500800 12.39485340 0.20046722 0.12571014 0.49537691 +C 11.05440620 8.63826820 11.34027720 -0.26394190 0.38452630 0.09812614 +C 10.04582960 9.29298540 10.61320980 0.20321441 0.01800476 0.37978709 +C 10.66837540 10.22332380 13.13202740 -0.44570359 0.57472842 0.07755770 +C 11.34911020 9.13664080 12.62046460 0.24139655 -0.51711254 -0.38128720 +C 8.30497700 11.08169620 10.28270580 -0.10792468 -0.05474306 -0.12724788 +C 8.95241180 12.08370140 12.97487020 0.13499297 -0.46687951 -0.08235305 +C 11.75956880 7.44541200 10.77585200 0.16270131 -0.08823743 -0.04826906 +H 9.45300320 8.93174260 5.89535380 0.02444531 -0.05566236 -0.05953298 +H 8.95767640 9.09088060 7.57413760 0.01050311 -0.02774480 0.08454437 +H 10.68813740 11.07477480 6.00446840 0.09913417 0.13392175 -0.25723463 +H 10.13183820 11.34355360 7.66426900 -0.00652016 0.05891461 0.01219142 +H 8.13438280 11.02379800 5.31421400 0.02840431 0.06292195 -0.10801236 +H 7.09440140 9.81309160 6.07009500 -0.22628821 -0.17856756 -0.04831204 +H 7.66594940 11.19485200 7.01048840 -0.04422780 0.09938748 0.09695898 +H 11.44486340 9.63474080 8.30116060 -0.06748667 -0.04867806 0.36246686 +H 9.77344640 8.90791400 9.63487920 -0.08790788 -0.09501222 -0.26623297 +H 10.90898720 10.59107540 14.13318220 0.01523417 -0.00001382 0.00554555 +H 12.12521520 8.64901160 13.21200900 0.06113915 -0.01802101 0.06351335 +H 8.11497820 10.53886400 9.34646440 0.02332078 -0.01054378 0.03140216 +H 7.34863280 11.16690600 10.81735020 -0.07632244 -0.02041737 0.06482163 +H 8.59675540 12.10694120 10.01735100 0.05627349 0.13814076 -0.03002588 +H 9.12166560 12.98019780 12.37747200 0.06276452 0.30957522 -0.20860080 +H 7.86979440 11.92503240 13.00469140 -0.24553483 -0.02603204 -0.00112982 +H 9.28406840 12.28651200 13.99328500 0.11473191 0.05318121 0.24075803 +H 11.13595120 6.54593380 10.83448920 -0.14184614 -0.16296542 0.02326821 +H 12.01839240 7.57830320 9.71745440 0.01057559 0.03729443 -0.10939479 +H 12.68723460 7.23116060 11.31863940 0.09263401 -0.00512934 0.06494561 +O 11.55302400 9.83434340 7.36118420 0.04058610 0.10477720 -0.41663689 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2,4-trimethylbenzene perturbation=0.1 energy=-189.85542001 stress="0.0002728304072878905 0.00011077364860771785 3.358315762536435e-05 0.00011077364860771785 0.00016061997576241255 -5.5977810957706874e-05 3.358315762536435e-05 -5.5977810957706874e-05 0.0002679819967573952" free_energy=-189.85542001 pbc="T T T" +C 9.18944960 9.78197660 7.23764860 -0.07035279 0.10747496 -0.02202615 +C 10.39409800 10.69564620 7.44839520 -0.28915771 0.09543183 -0.15071390 +C 7.86731000 10.54637560 7.25094920 0.05258801 -0.05532794 0.04410166 +C 9.81455500 10.75730200 11.81602960 0.14351057 -0.77134959 -0.41030459 +C 11.17872440 10.54250500 11.48683680 -0.39669969 0.51631579 0.32140278 +C 9.24994160 8.56817360 10.83289260 -0.36619225 -0.09305822 0.00923884 +C 8.88528240 9.75712600 11.46948760 0.06200594 0.50635910 0.24986080 +C 11.53915980 9.35697640 10.86506720 0.22935155 -0.51582815 -0.28741552 +C 10.59852060 8.37710380 10.53838760 0.04493180 -0.01310987 -0.00401722 +C 9.37606760 11.99841920 12.51009740 -0.11281161 0.39688071 0.19715063 +C 12.20603380 11.58114260 11.81365580 0.16494788 0.07608542 0.03317341 +C 8.20483920 7.52824980 10.49968920 0.21894022 0.26412281 0.02030704 +H 9.31264600 9.23821820 6.29268520 0.03704859 -0.06455362 -0.15522995 +H 9.18442560 9.02756660 8.03257760 0.00587810 -0.13578959 0.16394838 +H 10.48844680 11.39323700 6.60000060 0.01992117 0.01379078 -0.01104133 +H 10.23415100 11.30543500 8.35278380 -0.02125258 0.11237214 0.17796262 +H 7.83619520 11.30835600 6.46275060 -0.00343555 0.11291162 -0.11624971 +H 7.00948600 9.87817940 7.09721320 -0.02802183 -0.04889859 -0.00709581 +H 7.72118900 11.05887920 8.21215720 -0.01763852 0.03936736 0.08379274 +H 11.64039800 9.52900320 8.38003360 -0.00724400 -0.00595943 0.01922968 +H 7.83280760 9.93445260 11.71908200 0.01457773 -0.06198613 -0.04290345 +H 12.59223780 9.17770640 10.62257700 -0.01122408 0.04736892 0.03539709 +H 10.91107320 7.45742880 10.04574860 0.09635355 -0.10875264 -0.05815450 +H 8.29695160 11.99151140 12.71384560 -0.01999599 -0.02308014 -0.01815957 +H 9.89410120 12.13242260 13.47511660 0.00821305 -0.01958380 -0.01986846 +H 9.59706360 12.90414860 11.91942280 0.01064308 -0.02604708 -0.01261295 +H 11.96922740 12.55220660 11.36057080 -0.07790319 0.12524711 -0.09085536 +H 12.28201000 11.76243440 12.89520660 -0.02515695 -0.01515549 0.12659805 +H 13.19971640 11.29043900 11.45804580 0.10948987 -0.06728605 -0.04598026 +H 8.06389980 6.82948880 11.32986280 -0.02077584 -0.16094729 0.19856496 +H 7.23278320 7.98712220 10.29075720 -0.11402953 0.08877467 -0.02169880 +H 8.49726300 6.94404260 9.62537720 0.06580748 -0.16359061 -0.21151131 +O 11.62772840 9.99633520 7.52369220 0.29768355 -0.15219898 0.00511014 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2,4-trimethylbenzene perturbation=0.1 energy=-189.72205126 stress="0.00025500921352602975 5.1325889376003556e-05 2.9945518725671824e-05 5.1325889376003556e-05 0.0002919553711665295 3.885749498011899e-05 2.9945518725671824e-05 3.885749498011899e-05 0.00010387982688007029" free_energy=-189.72205126 pbc="T T T" +C 9.14336000 9.52528380 6.80859980 -0.16968272 -0.23017148 -0.08964247 +C 10.38509460 10.36680240 6.57499680 -0.05704439 -0.01833782 -0.05253548 +C 7.89165500 10.37297600 6.98772620 -0.10987430 0.12353050 -0.03144390 +C 9.93212940 9.05562620 11.26140220 -0.10920535 -0.43900972 0.00017570 +C 9.60882900 9.32255860 12.60382080 -0.03959992 0.28095124 0.52707446 +C 10.71942140 11.36561580 10.98379060 0.12663725 -0.25225332 -0.76750348 +C 10.47879340 10.06803640 10.48727940 0.25525902 0.55078113 -0.31492289 +C 9.85522440 10.61397820 13.10658640 -0.21042363 -0.54453008 0.10263104 +C 10.39814360 11.61480320 12.30535020 -0.08726757 0.15926890 0.46981720 +C 9.68737900 7.68708320 10.67467600 -0.17016753 0.46088732 -0.13135028 +C 9.01984880 8.25132260 13.49162720 0.04505993 0.26118337 -0.21669692 +C 11.29091560 12.43599080 10.08243140 0.10188565 -0.22462995 0.24022012 +H 9.01450060 8.82286660 5.96643580 0.05050041 0.03590826 0.02735866 +H 9.28803740 8.90397320 7.70709000 0.05170849 -0.04510824 0.07173414 +H 10.29808200 10.91279280 5.62706300 -0.00589375 0.07121788 -0.12940857 +H 10.47541140 11.12178160 7.37093200 0.03285688 0.16628573 0.17256491 +H 7.70112640 11.00620700 6.10980260 0.01599965 0.03994860 -0.08739333 +H 6.99597260 9.76012840 7.14288940 -0.04777034 -0.11771093 0.00371295 +H 7.97849680 11.03853860 7.85559560 0.05282647 0.08537024 0.12413229 +H 11.73332940 9.13880780 7.30321720 0.01084124 -0.04227207 0.06111520 +H 10.73320020 9.85833300 9.44082360 -0.02259749 -0.00588437 0.08990104 +H 9.60899920 10.82352940 14.15427960 0.03475018 0.01477592 -0.10234143 +H 10.57122120 12.60127720 12.73287440 0.03525603 0.15194185 0.02592439 +H 10.01829380 7.64087940 9.63385720 0.07153660 -0.01775460 -0.17855530 +H 10.20528260 6.90827100 11.22632720 0.25202755 -0.34788226 0.27503693 +H 8.61985040 7.43053880 10.69173680 -0.14027364 -0.03415378 0.02071542 +H 8.06414680 7.88447460 13.09447300 -0.12014673 -0.06294130 -0.05659018 +H 9.68230120 7.38197880 13.57044960 0.12477817 -0.15835341 0.01367619 +H 8.83687500 8.62925060 14.50084240 -0.01071717 0.07253302 0.15634220 +H 12.20936800 12.09377260 9.58310540 0.02169521 -0.02431645 -0.02317969 +H 10.58266240 12.71425780 9.29681260 -0.17884512 0.06053890 -0.18472432 +H 11.53436340 13.34197380 10.64741380 0.02300110 0.10540203 0.06595049 +O 11.58461580 9.60227240 6.46125660 0.17288984 -0.07521511 -0.08179509 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=0.1 energy=-116.96193861 stress="0.0002580757356161766 -2.0681440216906206e-05 -9.2310858915262e-06 -2.0681440216906206e-05 0.00026968837542033867 -4.830465567607414e-05 -9.2310858915262e-06 -4.830465567607414e-05 0.0002894994559141679" free_energy=-116.96193861 pbc="T T T" +C 8.00565820 9.11983520 11.14748340 0.08961535 0.13091927 0.04495379 +C 8.82129680 9.84552760 12.21612240 -0.16301282 -0.01137785 -0.09272236 +C 6.81271820 9.94718380 10.67178140 -0.00239801 -0.25858511 -0.03252540 +C 11.31132060 10.05615640 9.21198280 0.37318128 -0.04325181 -0.59479320 +C 11.80516340 11.39045980 8.68728240 -0.03137759 -0.05749276 -0.16762872 +H 8.66990960 8.87920820 10.30497820 0.06454418 -0.02136199 -0.09152210 +H 7.66063940 8.15680600 11.55096500 -0.06724383 -0.12998789 0.05640983 +H 9.12019460 10.83578200 11.84552480 0.03858460 0.12933762 -0.03895766 +H 8.20135880 10.01575500 13.11525700 -0.06072844 0.01128877 0.07785198 +H 7.13773100 10.88797780 10.21544640 0.06361400 0.17921147 -0.08633640 +H 6.22084880 9.39704700 9.92606240 0.00020670 0.01831525 -0.01328523 +H 6.14313260 10.19619520 11.50241260 -0.11181960 0.05586776 0.13294632 +H 9.84006600 8.29175060 12.86074380 -0.02100080 -0.05170764 0.02015912 +H 10.78868480 10.17270460 10.15508320 -0.29698967 0.05935366 0.54009063 +H 12.16262680 9.38184900 9.37004680 0.07362456 -0.05074473 0.05719325 +H 12.45619880 11.86815260 9.42628140 0.17162566 0.08945833 0.12727618 +H 10.94038800 12.06421700 8.52653660 -0.09787089 0.07435902 -0.01690380 +H 9.66446080 9.88663200 8.13968560 -0.07815631 0.04127159 -0.01024465 +H 12.08907660 10.61712960 6.93604740 -0.42364745 -0.55554686 -0.46387504 +O 10.04336720 9.19253540 12.55548960 0.16430408 -0.04479000 0.02095843 +O 10.49910540 9.39363380 8.22499640 -0.05891063 -0.11005998 -0.04354160 +O 12.55980040 11.25226420 7.48097220 0.37385561 0.54552390 0.57449663 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=0.1 energy=-117.15926753 stress="0.0003830036664082622 -1.4914860003429654e-05 9.336130490114814e-06 -1.4914860003429654e-05 0.00022674767268704863 5.307891707815389e-05 9.336130490114814e-06 5.307891707815389e-05 0.00019185774277901636" free_energy=-117.15926753 pbc="T T T" +C 7.93927880 9.12761040 10.98776940 -0.10021363 0.00227792 0.02412894 +C 9.07773480 9.99941920 11.47199020 0.31856821 0.12260217 -0.02249035 +C 6.59544540 9.84902760 11.10506900 0.08297289 -0.27356336 0.00841679 +C 12.26546360 10.97568100 8.38238080 -0.17282163 0.05401102 -0.06294289 +C 10.74820400 10.89482420 8.24239300 0.28237612 0.24599321 0.09300313 +H 8.13016000 8.85785260 9.94272180 0.01669534 -0.05006615 -0.17828711 +H 7.92466320 8.19119000 11.56819060 -0.02571903 -0.06458776 0.04545098 +H 9.06816220 10.97198700 10.95607360 -0.01639795 -0.01024136 -0.04097202 +H 8.99460240 10.20575260 12.54925240 -0.04288976 0.01914865 0.16034251 +H 6.55017820 10.70375180 10.42611800 -0.00138421 0.21006319 -0.14379881 +H 5.76518380 9.17850720 10.85395240 -0.06378255 -0.04448073 -0.04036227 +H 6.42525620 10.21546180 12.12186960 -0.04647708 0.08240375 0.21751647 +H 10.51075300 8.63514520 11.68447120 0.05917115 -0.43321787 0.27625251 +H 12.56898840 12.03498780 8.26824340 0.00667575 0.06474232 -0.00454411 +H 12.73741640 10.39966040 7.57532780 0.07339787 -0.07487927 -0.11167192 +H 10.46100820 11.30666480 7.26906820 -0.05355754 0.07599875 -0.21649191 +H 10.28584860 11.54575380 9.01183620 -0.05617462 0.07023386 0.10066741 +H 12.06133360 10.47698860 10.28594860 -0.11307294 -0.00323371 0.09207795 +H 10.42072060 9.24912020 9.20956960 0.02243629 -0.04647662 0.11582374 +O 10.39327920 9.45352700 11.18987720 -0.17345378 0.46615034 -0.29975587 +O 12.75853340 10.44065300 9.60622480 0.16890867 -0.09947419 0.09139688 +O 10.23175840 9.58301860 8.30926960 -0.16525758 -0.31340416 -0.10376002 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=0.1 energy=-116.99992897 stress="0.00021909312334412017 8.26888860317091e-05 -6.126665357967006e-08 8.26888860317091e-05 0.0002814178313093008 9.856366517266309e-06 -6.126665357967006e-08 9.856366517266309e-06 0.00029958834361240984" free_energy=-116.99992897 pbc="T T T" +C 8.07695940 9.11937100 11.08423080 0.04037073 0.22109546 -0.00658547 +C 8.97940440 9.85774720 12.06816380 -0.13466086 -0.19169053 0.00431627 +C 6.85146600 9.94530980 10.70399040 -0.01281322 -0.03277398 0.02025107 +C 11.65471840 11.42941080 8.40020000 -0.45526945 0.17674099 0.08644170 +C 10.55249980 10.54023500 8.95743600 0.18958619 0.03874697 0.01060508 +H 8.65801760 8.87422760 10.18515420 0.07156982 -0.02899301 -0.09593681 +H 7.76149080 8.16558720 11.52723620 -0.04891015 -0.18634551 0.10522703 +H 9.20779400 10.86302800 11.69440420 0.02169983 0.15867003 -0.06561722 +H 8.46403760 9.98110600 13.03826080 -0.05588411 0.03134016 0.07363610 +H 7.14245240 10.85894580 10.16963900 0.04464192 0.10332327 -0.04802210 +H 6.18062560 9.38208400 10.04585840 -0.07885127 -0.06289831 -0.06596766 +H 6.27390560 10.25077320 11.58715840 -0.05293856 0.00744224 0.08709103 +H 10.10639520 8.29387560 12.46622640 -0.04088100 -0.09128575 0.03214988 +H 11.71356420 12.36519680 8.98754400 0.01676303 0.03178948 0.03209270 +H 11.43304540 11.69553060 7.35862980 -0.02197892 0.01472887 -0.10444502 +H 9.59407100 11.07386440 8.96024380 -0.12656006 0.11364557 -0.01323114 +H 10.79468980 10.27019260 10.00415840 0.01575612 -0.00690425 0.03882147 +H 13.19542960 10.60203120 9.27581240 0.11227305 -0.05518734 0.32763648 +H 11.24580700 8.99542720 8.00844320 0.16798894 -0.06641848 -0.03122877 +O 10.25159160 9.23104940 12.25470080 0.21657034 0.03666188 -0.00123637 +O 12.90065900 10.74776960 8.36573040 0.31693771 -0.17114516 -0.34012682 +O 10.36143940 9.36638460 8.17151440 -0.18541007 -0.04054259 -0.04587141 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=0.1 energy=-116.99707842 stress="0.0002698618581664926 6.192719249046228e-06 1.3065613196594712e-05 6.192719249046228e-06 0.00025733811406767975 1.3645561741553533e-06 1.3065613196594712e-05 1.3645561741553533e-06 0.00030083418628299086" free_energy=-116.99707842 pbc="T T T" +C 7.96843660 9.13360740 11.28044900 -0.00834479 0.51016298 -0.13145589 +C 8.86237900 9.92260700 12.23741740 -0.19490205 -0.35999426 0.03371402 +C 6.76218680 9.95170560 10.80358580 0.35289667 0.00439985 0.37324043 +C 10.81598800 10.55115140 9.04408180 -0.20125304 -0.14270193 0.13574403 +C 11.54667140 11.30712220 7.95815760 -0.03205719 -0.04554658 -0.02145480 +H 8.57468760 8.83329320 10.41481360 0.10940849 -0.08011466 -0.14762866 +H 7.64138080 8.21642500 11.76989520 -0.10365927 -0.30689515 0.19045713 +H 9.16201940 10.87394580 11.77712380 0.07433365 0.27852124 -0.16242542 +H 8.31022040 10.16634400 13.15579320 -0.04632083 0.04560255 0.08396483 +H 7.08073000 10.88100840 10.31881520 0.06473956 0.16094165 -0.12055093 +H 6.15537820 9.39459040 10.09647040 -0.25120126 -0.22779622 -0.28258273 +H 6.12294460 10.23325040 11.64880440 -0.11967744 0.02942838 0.10613831 +H 10.49042280 8.88747200 11.88103860 0.04274582 -0.04064778 -0.11073266 +H 9.78799580 10.93596540 9.16717600 -0.05192399 0.05175484 -0.02006868 +H 11.33474140 10.65926540 10.00399080 0.10939979 0.05559674 0.10481989 +H 11.61400340 12.36710280 8.22704560 -0.01316835 0.20577476 0.03405897 +H 10.97869800 11.23841840 7.01064240 -0.08363089 -0.01052479 -0.12513171 +H 10.23339040 8.96223460 8.02502860 -0.08137673 -0.03042194 -0.08635493 +H 12.83433300 9.86125400 7.81282720 -0.00961793 0.07142808 0.00443517 +O 10.00634600 9.18561520 12.67012780 0.08223164 -0.02531237 0.12464380 +O 10.80642800 9.13207780 8.79216820 0.09464006 0.00352485 0.07035931 +O 12.87322100 10.83872020 7.78870840 0.26673807 -0.14718024 -0.05318948 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=0.1 energy=-116.97839727 stress="0.00030879254108262175 2.9890206471798243e-05 3.4538601600845434e-05 2.9890206471798243e-05 0.00026072910725124474 -3.3615014287942854e-05 3.4538601600845434e-05 -3.3615014287942854e-05 0.0002954777481171944" free_energy=-116.97839727 pbc="T T T" +C 7.99324780 9.06193300 11.23051340 -0.05877725 0.23786651 0.32134455 +C 8.94952000 9.84127360 12.13252300 -0.02033952 -0.04014218 -0.08538950 +C 6.80647900 9.91307100 10.79442840 -0.06179445 0.06766029 -0.05508369 +C 11.62035340 9.96561220 9.09687880 -0.22768180 0.27383479 0.14370582 +C 12.34384260 11.09281860 8.38614060 0.06400635 0.01310002 -0.05736920 +H 8.54623500 8.70862380 10.35980620 0.19159058 -0.10091546 -0.27390516 +H 7.63260260 8.17853300 11.77522180 -0.03717115 -0.17586119 0.07585927 +H 9.23297420 10.79149840 11.64930760 0.03123355 0.02150126 -0.00959178 +H 8.44982880 10.11023400 13.08317280 -0.02662700 0.00257978 0.02455155 +H 7.13357940 10.77370780 10.19385340 0.04638794 0.07134805 -0.05942794 +H 6.10131540 9.34199280 10.18004160 -0.05023224 -0.08789457 -0.06926002 +H 6.24268900 10.31357260 11.64734120 -0.02193449 0.00898132 0.13189347 +H 9.99005400 8.29558360 12.75338940 -0.07865219 -0.32317819 0.14660790 +H 11.78865080 10.00383480 10.18716880 0.00655911 -0.02965956 0.02370856 +H 11.96827300 8.99992340 8.72071720 0.02861307 -0.19644934 -0.08291902 +H 13.42755640 11.02460600 8.55710200 0.08757827 -0.03150982 0.03616195 +H 12.00794040 12.07039760 8.78589840 -0.04799654 0.05297281 0.07128306 +H 9.81590180 10.72739140 9.30406620 -0.29939984 0.62148649 0.44789119 +H 11.20061060 10.84372920 6.84720360 -0.26778117 -0.04844285 -0.04523457 +O 10.18806000 9.16596940 12.38322720 0.10802793 0.33599035 -0.12536788 +O 10.20637380 10.01677580 8.79431220 0.40207838 -0.71024776 -0.50667449 +O 12.14415860 11.03684980 6.97623840 0.23231244 0.03697925 -0.05278410 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=0.1 energy=-117.18622025 stress="0.0002918789626118105 -1.4124154419817134e-05 4.469858632954033e-05 -1.4124154419817134e-05 0.0002485277246157654 8.001731415602992e-05 4.469858632954033e-05 8.001731415602992e-05 0.0003013214733834669" free_energy=-117.18622025 pbc="T T T" +C 8.04618700 9.22411460 10.85827420 0.04897640 0.26355271 -0.00188746 +C 8.95025680 9.87303680 11.90286420 -0.13044249 -0.15510003 -0.04290859 +C 6.74067200 9.99775340 10.66133020 0.22076789 -0.09334561 -0.14698097 +C 11.15682780 11.18734100 9.12550460 -0.13587063 -0.15520668 -0.09532643 +C 10.80440260 10.39380180 7.87279580 0.15515693 -0.01630699 0.02068488 +H 8.59908480 9.17069240 9.90835060 0.02295433 -0.01491897 -0.07104172 +H 7.83185400 8.18993840 11.15832300 -0.04292139 -0.18584800 0.05201544 +H 9.12357500 10.92879420 11.65876980 0.05771071 0.09734547 -0.03699370 +H 8.47073340 9.84608000 12.89626680 -0.01866064 -0.01465359 0.08490584 +H 6.93501640 11.00858040 10.28022340 0.03067891 0.09876443 -0.03037587 +H 6.08757460 9.49305040 9.94117140 -0.06789115 -0.05539028 -0.07873102 +H 6.18794580 10.09735820 11.59623580 -0.16829243 0.01914423 0.29116104 +H 10.17163080 8.33596140 12.13800360 -0.07795781 -0.60235588 0.10561013 +H 10.23565660 11.54441260 9.61382860 -0.12636084 0.03953683 0.09191130 +H 11.74238140 12.06709160 8.83852000 0.17605908 0.16860855 -0.03666784 +H 10.27690860 11.02791000 7.14400380 -0.00706396 0.04439077 -0.02675405 +H 10.13427560 9.55374500 8.13860460 -0.06525724 -0.08366332 0.03133844 +H 11.39337920 9.92795220 10.63426360 -0.27365265 -0.22249007 0.30239236 +H 12.55061300 9.59163820 7.95261780 0.37973931 -0.21897853 0.46595914 +O 10.26029080 9.27824240 11.96825060 0.09300553 0.63953017 -0.12533236 +O 11.96506820 10.41092440 10.00920100 0.34573138 0.22421693 -0.28731501 +O 11.98635120 9.90682420 7.23549480 -0.41640925 0.22316785 -0.46566357 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=0.1 energy=-117.09922599 stress="0.0003219631676702594 1.211219771157954e-05 6.781290438862457e-05 1.211219771157954e-05 0.0002927124974310448 4.201977430327512e-06 6.781290438862457e-05 4.201977430327512e-06 0.00019503525762594876" free_energy=-117.09922599 pbc="T T T" +C 7.92357960 9.09654680 11.13720040 -0.19103851 -0.09014654 -0.18754730 +C 8.94522360 9.79339020 12.02698980 0.04122676 0.03589728 -0.12663729 +C 6.75570500 10.00565820 10.74344960 0.20883729 -0.06073444 0.00699951 +C 10.52279980 10.34281400 8.78753340 -0.16463513 -0.24544816 0.29515468 +C 11.42026120 10.84318180 7.69055340 0.26943400 0.11329215 -0.16205493 +H 8.43301200 8.73607980 10.22675140 0.02659760 0.01419197 -0.00259625 +H 7.55346680 8.19513120 11.64980480 -0.00117235 -0.03341927 0.03947476 +H 9.20268660 10.77680180 11.58612640 0.03171751 0.06982929 -0.01924861 +H 8.50364680 10.00091280 13.00804800 -0.05901964 0.01923680 0.21676373 +H 7.11382640 10.88358820 10.18637820 0.01018209 0.06825520 -0.04392046 +H 6.02598940 9.48504960 10.11165480 -0.04632130 -0.06630860 -0.04554675 +H 6.22520680 10.37548700 11.62680860 -0.11398934 0.06962617 0.17114952 +H 10.60587700 9.00531960 11.42203360 0.32495952 -0.01014305 -0.54902203 +H 9.56889540 9.95857060 8.38680940 -0.02604569 -0.00668565 -0.05912758 +H 10.29481320 11.14879320 9.49627500 0.01426175 0.06878309 0.04562455 +H 10.90795920 11.62757740 7.11144960 0.00639811 0.02652037 0.01410528 +H 11.65032940 10.01457240 6.99017480 0.01327677 -0.04225749 -0.04765276 +H 11.23976100 8.51367960 9.05605640 0.02669483 -0.35177028 -0.24120928 +H 12.95587260 10.81835260 8.87883480 0.24601912 -0.46424312 0.49459582 +O 10.11799140 9.01907920 12.25751320 -0.29373543 -0.02215071 0.58527273 +O 11.18923720 9.32477080 9.57845160 -0.01719953 0.42788920 0.17944892 +O 12.62121040 11.41821200 8.20552080 -0.30644845 0.47978578 -0.56402624 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=0.1 energy=-117.14100684 stress="0.00030130200611650323 -1.4393076082014941e-05 3.595227845182149e-05 -1.4393076082014941e-05 0.0003151255881813452 1.044039076768433e-05 3.595227845182149e-05 1.044039076768433e-05 0.0002702659584333388" free_energy=-117.14100684 pbc="T T T" +C 8.13821180 9.13866220 10.91345860 0.13390852 0.10768978 0.07568695 +C 9.08898320 9.86975620 11.86940940 -0.42159416 0.05429616 -0.03110980 +C 6.95636840 10.00446920 10.47683260 -0.01843261 -0.26491629 0.40346126 +C 11.85159400 9.65965540 8.53875180 0.09564725 -0.15745705 0.05132431 +C 11.29904800 10.99361820 8.08200440 -0.10056283 -0.08164684 0.34803177 +H 8.71026540 8.81619000 10.02972060 0.05132880 -0.03096675 -0.09939422 +H 7.79638280 8.22095320 11.41212420 -0.07059975 -0.07660779 0.03007805 +H 9.38787960 10.83854920 11.41824120 0.08496370 0.13833793 -0.05063648 +H 8.54985660 10.13075020 12.79755480 0.04394067 -0.03706412 -0.01392095 +H 7.28375420 10.87848320 9.91510660 0.11675578 0.30345839 -0.18181567 +H 6.27036860 9.43838500 9.84186140 -0.12994987 -0.09579542 -0.15192270 +H 6.38020960 10.35310940 11.34995660 0.01722360 0.02699794 -0.02662864 +H 10.78376420 9.02555340 11.46431580 0.28480076 -0.04525839 -0.35024353 +H 12.85094860 9.48024940 8.10384900 0.02809684 0.02194103 -0.03341400 +H 11.18841340 8.84390260 8.22334500 -0.06526123 -0.04348657 -0.03685537 +H 11.28680120 11.03234220 6.99364220 -0.00508823 0.00770703 -0.40208821 +H 11.96085300 11.80303040 8.43668120 0.12381043 0.16826914 0.05444345 +H 12.58893660 10.16388320 10.31119340 0.09228451 0.08069146 0.03646600 +H 9.92379260 11.02995320 9.47190800 0.01680909 -0.00015418 0.05339894 +O 10.22004140 9.11105320 12.25060140 -0.09990283 -0.07462582 0.39368467 +O 11.90524560 9.55984580 9.97647660 -0.10258130 -0.03656176 -0.01483663 +O 9.95892480 11.20616180 8.51281900 -0.07559713 0.03515215 -0.05370920 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=0.1 energy=-117.2391015 stress="0.0003576055489524717 -9.22624872195364e-06 4.072458002003571e-05 -9.22624872195364e-06 0.00024289475638814668 2.6193972284431926e-05 4.072458002003571e-05 2.6193972284431926e-05 0.0002880044459577724" free_energy=-117.2391015 pbc="T T T" +C 8.20761460 9.13207020 10.94550760 0.06607575 0.13354051 0.00600531 +C 9.18163240 9.82577480 11.89384580 -0.03090895 -0.55459332 -0.05472148 +C 6.92589380 9.94401360 10.76096420 0.23465436 0.03564120 0.07296914 +C 11.89941300 10.92675360 9.13848580 0.27724208 -0.10234510 0.19231663 +C 10.60025980 11.21629660 8.40976700 -0.00501533 -0.27656030 0.04594371 +H 8.70675580 8.98502940 9.97659220 0.03238766 0.00725736 -0.09031835 +H 7.97023160 8.12951500 11.33290120 -0.01837262 -0.09824000 0.05830501 +H 9.36520340 10.84807980 11.56963660 0.10525108 0.37783226 -0.13313655 +H 8.76264500 9.86828240 12.90880720 -0.07210058 0.03849178 0.19501944 +H 7.15018820 10.91655760 10.30299040 -0.01152708 0.08303769 -0.05968438 +H 6.21253680 9.42638860 10.11737140 -0.14624688 -0.10993816 -0.13680971 +H 6.43724060 10.13789000 11.72244460 -0.11058223 0.01292573 0.14498486 +H 10.38095860 8.26879920 12.17465000 -0.06141235 -0.25464668 0.07728817 +H 12.02203660 11.60739680 10.00156780 -0.02131082 0.03599475 0.01029750 +H 12.75723140 11.08309380 8.46382520 -0.04198654 -0.02142678 -0.02653999 +H 10.62274560 12.20911300 7.95377340 0.01575905 0.27304592 -0.11266255 +H 9.76171260 11.19283720 9.12972520 -0.14834702 0.02272920 0.10666617 +H 11.45754460 9.44433480 10.38277200 -0.18737825 -0.03412269 0.30499794 +H 10.70514160 9.42109020 7.72336740 0.10239264 -0.22403119 0.11271205 +O 10.48502300 9.20084020 11.93291640 0.01198896 0.35401025 -0.10411237 +O 11.96318800 9.55264880 9.55070300 0.14368023 0.13516811 -0.38806484 +O 10.38456000 10.26945340 7.36860140 -0.13424316 0.16622947 -0.22145572 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=0.1 energy=-117.03827315 stress="0.0003465328808273171 -5.591462191931643e-05 2.6083497572903795e-05 -5.591462191931643e-05 0.0002795438494018 1.6826846459997978e-05 2.6083497572903795e-05 1.6826846459997978e-05 0.0002924287022526" free_energy=-117.03827315 pbc="T T T" +C 8.14552660 9.09722120 10.96345300 -0.22476381 0.13554193 0.33575517 +C 9.19226740 9.84175740 11.78059120 0.09534770 -0.12422949 0.01244708 +C 6.92003000 9.97030980 10.67391600 0.18984880 -0.24371204 0.18458694 +C 11.96831120 9.97610260 8.99513920 0.32477848 0.11918850 0.20760467 +C 10.87640860 9.89726580 7.96093520 -0.27469232 0.12401147 -0.11674205 +H 8.59959500 8.77118600 10.02630320 0.13509919 -0.08707361 -0.26302960 +H 7.83966280 8.19030940 11.51877540 -0.00461000 0.00783886 -0.03793939 +H 9.52765640 10.73279760 11.23455040 0.04993776 0.07933911 -0.06087280 +H 8.76576340 10.18533200 12.74099340 -0.05575923 0.00689792 0.05106647 +H 7.20004120 10.83835120 10.07643580 0.08415070 0.25508059 -0.17854928 +H 6.16635260 9.41138200 10.11689060 -0.18894165 -0.12288486 -0.15263502 +H 6.44959500 10.32644980 11.59894560 -0.03661910 0.04993423 0.12552295 +H 10.13858120 8.26476740 12.48253000 -0.11392494 -0.32252882 0.18644118 +H 12.83179120 9.35263400 8.70110080 0.01258120 -0.04055593 -0.03991539 +H 11.61010220 9.62534940 9.97084760 -0.06434633 -0.03598554 0.09024799 +H 10.51820280 8.86614720 7.85734960 -0.05909496 -0.17020580 0.01429189 +H 11.26411320 10.21108000 6.97328420 0.06073144 0.04258148 -0.12145002 +H 12.86469360 11.64438340 8.42596100 0.07841243 0.04338071 -0.11345638 +H 10.11407760 11.53534340 8.65449560 0.08490031 0.19704577 0.07682171 +O 10.38747620 9.07220760 12.01477820 0.07161584 0.36190357 -0.22052429 +O 12.37440200 11.34660840 9.21027300 -0.11492141 -0.07089849 0.08493242 +O 9.74574960 10.69798220 8.32303740 -0.04973010 -0.20466958 -0.06460425 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=0.1 energy=-141.89901312 stress="0.0002907131610542597 2.9140813437089946e-05 -5.364728762368419e-05 2.9140813437089946e-05 0.00030006498269831704 0.00011020427317921826 -5.364728762368419e-05 0.00011020427317921826 0.0002660729937421891" free_energy=-141.89901312 pbc="T T T" +C 6.97138340 10.09682520 8.60876240 0.08084337 0.13807288 -0.18423163 +C 7.94096080 11.16680500 8.11257960 0.38697616 -0.52133857 0.59049967 +C 5.65022520 10.68158660 9.08542200 -0.10926682 0.08760342 0.01583221 +C 11.49152620 9.45414140 9.75555580 -0.23419462 0.10227935 -0.15800116 +C 11.06083560 10.65433800 10.57867520 0.01728312 -0.01684649 0.09465696 +C 12.43832240 8.47687860 11.66568900 0.38979583 0.43243919 -0.07973887 +C 12.02357020 9.68685100 12.48546160 -0.12799708 0.04648820 -0.09117011 +H 6.79939840 9.38205040 7.79113400 -0.03913854 -0.07422554 -0.08644142 +H 7.44743840 9.53465220 9.42532840 0.09323225 -0.07696843 0.13096861 +H 7.48474340 11.77265880 7.34044920 -0.23785203 0.32559832 -0.47029561 +H 8.20471680 11.84074220 8.95500260 -0.01611404 0.01460822 -0.04427268 +H 5.12031520 11.18654960 8.26478360 -0.01653106 0.02720005 -0.03617594 +H 4.98513900 9.90425560 9.47791540 -0.06750644 -0.09407312 0.03469960 +H 5.79846480 11.41958980 9.88573860 0.03583786 0.05619060 0.06330143 +H 9.36691460 9.81818680 8.02497840 0.15929390 -0.61729039 0.42209794 +H 11.73201700 9.75880420 8.72721960 0.04184792 -0.00025427 -0.04367451 +H 10.65989680 8.71775180 9.72669120 -0.02220288 -0.06477828 0.00022247 +H 11.66927960 7.70273840 11.72624800 -0.34151932 -0.33505759 0.00848501 +H 13.39234040 8.07108860 12.02788260 0.04699244 -0.05890775 0.02480685 +H 11.83640140 11.43534520 10.53086280 0.17562364 0.15214347 -0.03386332 +H 10.12001080 11.07943660 10.21476460 -0.13849932 0.02759636 -0.11088048 +H 11.78638160 9.40103460 13.51699820 -0.04925940 -0.03413667 0.11798126 +H 12.83932000 10.43491240 12.50229020 0.06424207 0.01179072 -0.02231074 +O 9.13647240 10.60918140 7.53503620 -0.27641254 0.72963870 -0.44244106 +O 10.83722000 10.28395860 11.94033540 0.01985926 -0.10998379 0.17221873 +O 12.65671220 8.84662440 10.29527760 0.16466628 -0.14778860 0.12772679 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=0.1 energy=-142.1237688 stress="0.0003466592339380615 -1.0032102448214678e-05 4.174934843737797e-05 -1.0032102448214678e-05 0.0002910221469635366 -2.0080819793722457e-05 4.174934843737797e-05 -2.0080819793722457e-05 0.00027852881773869414" free_energy=-142.1237688 pbc="T T T" +C 7.20965000 9.81799060 8.59402260 0.05373661 0.42895119 0.39381464 +C 8.28395900 10.79380600 8.11173100 -0.12810354 0.00617195 -0.04201195 +C 6.01230940 10.54873580 9.21209800 0.08325011 -0.26572031 -0.18216093 +C 11.53683840 10.82416000 10.13304860 -0.22533260 -0.31723720 0.53736468 +C 12.51350560 10.67445520 11.29041700 -0.25213393 -0.12935522 -0.06033064 +C 10.40454100 8.88039680 10.86346720 0.02679210 -0.03220004 0.35065801 +C 11.39370460 8.74106580 12.01380880 -0.24669004 0.10284294 -0.05715408 +H 6.89706660 9.19861120 7.75522420 -0.12516666 -0.22370852 -0.33011419 +H 7.65456380 9.14188340 9.33877640 0.05830618 -0.11140251 0.07449124 +H 7.85422940 11.46272680 7.34785280 -0.02626310 0.02813624 -0.02317016 +H 8.60549800 11.44104900 8.95186720 -0.00298160 0.03368131 0.07677313 +H 5.56008480 11.23720820 8.49022700 -0.09234244 0.13027196 -0.13222549 +H 5.23258720 9.84517760 9.52851960 -0.06385152 -0.06050208 0.03908354 +H 6.30488360 11.13637900 10.08678640 0.09538390 0.12089098 0.19628773 +H 9.95965220 9.78816560 8.21713880 0.06875248 -0.04457921 0.08673214 +H 12.01345100 11.23785180 9.25201600 0.21698374 0.16768917 -0.41460990 +H 10.69816220 11.47670560 10.43667480 -0.05628255 0.05925651 0.00001812 +H 9.52009640 9.45425120 11.19734420 -0.05349767 0.06122085 0.03134463 +H 10.07467400 7.89939400 10.51072740 -0.06240854 -0.19243014 -0.10094192 +H 13.38901680 10.09220560 10.96142760 0.17753910 -0.10669169 -0.05149937 +H 12.84829820 11.65412100 11.64348460 0.05105242 0.16165044 0.08663960 +H 10.90520540 8.31199040 12.90024780 -0.01432828 -0.03111826 0.00851644 +H 12.22834620 8.08861540 11.70990640 0.15682693 -0.12499307 -0.05360736 +O 9.39785740 10.15891060 7.50330600 0.09504052 -0.03175201 -0.16931884 +O 11.88855180 10.02111560 12.40468140 0.09637431 0.18225357 0.00512889 +O 11.01566560 9.53252160 9.75177160 0.16934408 0.18867312 -0.26970796 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=0.1 energy=-142.12388836 stress="0.0003117488942951876 5.596487230928892e-05 -3.137173476848178e-05 5.596487230928892e-05 0.00038891988056152267 -4.016833048522787e-05 -3.137173476848178e-05 -4.016833048522787e-05 0.00024048197620535396" free_energy=-142.12388836 pbc="T T T" +C 7.47612020 10.12361700 8.66714860 0.07063112 0.50095238 0.33778689 +C 8.48318700 11.16423780 8.16640260 -0.08246205 -0.09166412 -0.00741033 +C 6.12245000 10.74518600 9.00644500 0.02988687 -0.08449424 -0.06966018 +C 12.00048400 8.37306860 10.63109780 0.01160733 -0.06215834 0.13224056 +C 12.42240000 9.78691660 10.27877780 -0.35471747 -0.03802806 -0.07712207 +C 10.18502700 9.19450420 11.85616140 -0.32042100 0.31861852 0.08613832 +C 10.58242340 10.62495580 11.50609940 -0.24101674 -0.32366314 -0.13261626 +H 7.36912960 9.35353660 7.90864840 -0.04754853 -0.35965493 -0.34517932 +H 7.89230060 9.63289880 9.56040860 0.04990442 -0.06890418 0.06727862 +H 8.09520840 11.63109260 7.24510700 0.01471214 -0.00218193 -0.04136242 +H 8.58346640 11.97759540 8.91049120 0.00282877 0.04467392 0.06195257 +H 5.68152520 11.24265860 8.13387660 -0.04911239 0.06531908 -0.13707563 +H 5.40477100 9.99051080 9.34781120 -0.07275942 -0.10064694 0.04167447 +H 6.20786540 11.49826260 9.79867620 0.05452265 0.11285617 0.12729269 +H 10.28010660 10.57214420 8.67417140 0.14808286 0.00629263 0.24800117 +H 12.87553220 7.71633220 10.73359620 0.03560078 -0.01925884 0.01493397 +H 11.34007020 7.96423000 9.84354140 -0.04352213 0.01103388 -0.06003326 +H 9.45120180 8.82074060 11.11304360 0.00358709 -0.00057546 -0.02074407 +H 9.71960260 9.15974740 12.85382840 0.02377561 -0.02555033 -0.00864198 +H 13.14219360 10.16610340 11.01688260 0.16044596 0.09055174 0.15837226 +H 12.86653060 9.82941600 9.27793300 0.04577376 0.03633626 -0.11072247 +H 9.70118860 11.26642600 11.38757040 -0.11528852 0.06494216 0.02758077 +H 11.23073580 11.03945220 12.28511720 0.20812267 0.13701042 0.28466685 +O 9.75486940 10.60588740 7.85095500 -0.11501901 -0.00444694 -0.27937281 +O 11.26935240 10.65755520 10.25210240 0.27111592 -0.01050182 -0.24785895 +O 11.31946440 8.34635960 11.89479220 0.31126931 -0.19685788 -0.05011939 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=0.1 energy=-142.10708093 stress="0.0003492077856688695 7.176835469149796e-05 1.1653540413464011e-05 7.176835469149796e-05 0.00031219510602410614 1.541958588040333e-05 1.1653540413464011e-05 1.541958588040333e-05 0.00028210058375107203" free_energy=-142.10708093 pbc="T T T" +C 6.98702420 10.21895040 8.83691800 -0.07906564 0.21929772 -0.01464703 +C 7.91320580 11.40120600 8.54830500 -0.04337017 -0.24429412 0.02119978 +C 5.53039220 10.65436620 9.00866140 0.19480284 -0.21069951 0.17173711 +C 10.73780920 9.09847160 11.75434400 -0.13283747 0.01677912 -0.03553758 +C 11.96017920 9.88387560 12.19373520 0.01330313 -0.42811542 0.06089830 +C 11.60491660 8.97573840 9.55987440 -0.11368972 0.45746590 0.07994662 +C 12.81507700 9.77068700 10.00817540 0.11399683 0.04971356 0.13517717 +H 7.07732720 9.49076700 8.02127540 0.02586431 -0.10696757 -0.12603129 +H 7.33870780 9.71055720 9.74658240 0.03561622 -0.05923073 0.12910819 +H 7.64475680 11.86374120 7.59114800 -0.07537420 0.09485623 -0.16401686 +H 7.78046640 12.17157780 9.32708600 -0.02915592 0.13898636 0.16211428 +H 5.15169800 11.14355480 8.11009640 -0.10758928 0.14020605 -0.28021774 +H 4.87930000 9.79756180 9.22286500 -0.05484258 -0.06639992 0.00087222 +H 5.42617980 11.36196960 9.83983000 -0.01955954 0.11090852 0.11809479 +H 9.54563320 10.56104060 9.25192280 -0.00032185 -0.00719116 0.01044979 +H 9.84040320 9.41118860 12.30502220 -0.04793731 0.03634287 0.04382880 +H 10.89524300 8.01711860 11.91767400 0.05202438 -0.06866911 0.03906160 +H 11.79747740 7.90417020 9.64594680 0.07140486 -0.44042407 0.05274995 +H 11.33441280 9.21953780 8.52761480 -0.04430036 0.01275958 -0.16533710 +H 11.76038880 10.95761200 12.11948940 -0.07799865 0.43018462 -0.03003825 +H 12.22359540 9.63547420 13.23086560 -0.00127521 0.02133552 0.08172788 +H 13.71579420 9.46753760 9.45337680 -0.00772264 -0.01617634 0.01957450 +H 12.64197640 10.85320640 9.84027580 -0.02664305 -0.03438228 -0.01762831 +O 9.28112080 11.02935580 8.42946880 0.16358183 -0.02841371 -0.00527134 +O 13.09276440 9.53779040 11.39984680 0.14642616 0.00033048 -0.21206204 +O 10.45734460 9.32185560 10.36432020 0.04466301 -0.01820260 -0.07575344 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=0.1 energy=-142.12407161 stress="0.00039560974849546374 -9.792409773253383e-06 -4.533274862276658e-05 -9.792409773253383e-06 0.000288050932717742 -8.6853845071411e-06 -4.533274862276658e-05 -8.6853845071411e-06 0.00030476365318337316" free_energy=-142.12407161 pbc="T T T" +C 7.15615220 10.15216860 8.69361220 0.01985674 0.11564295 0.05573238 +C 8.07443780 11.28792980 8.23365640 -0.29402413 0.10700208 0.11101118 +C 5.74500140 10.63098000 9.03805600 0.34522712 0.17350521 -0.24155244 +C 11.16455680 10.76045700 11.42380220 0.12088529 -0.56909711 0.22111825 +C 12.61374400 10.30532960 11.54895640 -0.10663484 0.10881518 0.04985910 +C 10.61172120 8.64342780 10.51149980 -0.00283202 -0.13807213 0.14010112 +C 12.05993480 8.21427820 10.64051740 0.10889208 -0.03557126 -0.03497398 +H 7.12383720 9.39637140 7.90063720 -0.01486833 -0.15689199 -0.15028897 +H 7.61287600 9.66811580 9.57044560 0.04023476 -0.04436872 0.09422847 +H 7.65602380 11.75461720 7.32620220 0.00216179 0.00413477 -0.02904025 +H 8.09405900 12.07788700 9.01502220 0.02049878 -0.00830548 -0.01087073 +H 5.27546180 11.11934120 8.17389260 -0.07379459 0.03139028 -0.09890366 +H 5.10219900 9.81054160 9.34797480 -0.21837365 -0.30335959 0.10670480 +H 5.76927220 11.36449120 9.84898080 -0.01360294 0.16110520 0.20531267 +H 9.84233840 10.62980860 8.73449240 0.10302945 -0.04685795 0.16512722 +H 11.09271400 11.82188360 11.19777820 -0.01800560 0.36431501 -0.09426846 +H 10.62643260 10.54482620 12.36837240 -0.00108993 0.05013230 0.00032192 +H 10.04839400 8.33571780 11.41320080 -0.02501307 0.00971782 0.03640810 +H 10.14042060 8.19353080 9.62844160 -0.04520179 0.00963940 -0.09036986 +H 13.17383640 10.60313160 10.64466060 0.07010441 0.01858634 -0.11551529 +H 13.08739760 10.76859740 12.42623580 0.02764655 -0.02506737 0.03463236 +H 12.14065560 7.13843220 10.85292920 -0.04169543 -0.01832777 -0.00302990 +H 12.60349800 8.43094980 9.70019000 0.00162478 0.01604278 -0.05375917 +O 9.38537720 10.86283120 7.90097080 0.09652902 -0.03063932 -0.20508516 +O 12.69450240 8.88910600 11.72934320 0.00436073 0.07418629 0.10125966 +O 10.51766380 10.06254840 10.35195640 -0.10591520 0.13234307 -0.19415935 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=0.1 energy=-142.12729939 stress="0.0003064500340510774 4.657193784461944e-05 1.263436860656006e-05 4.657193784461944e-05 0.0003080468991948981 -1.2559170904611417e-05 1.263436860656006e-05 -1.2559170904611417e-05 0.0002538809234383256" free_energy=-142.12729939 pbc="T T T" +C 7.34347980 10.17801680 8.81970360 -0.14073230 0.46683571 0.18635043 +C 8.34990680 11.28747980 8.49622500 -0.20551768 -0.21099735 -0.22154610 +C 5.91489640 10.71394220 8.97216300 0.51418827 0.20527106 -0.01737351 +C 12.46729260 10.11615320 10.27412260 0.04628082 0.28027365 0.09662752 +C 12.19641240 8.64092820 10.07444300 -0.02597227 0.01779631 -0.05720115 +C 10.64219240 10.22127600 11.77624100 -0.08426550 0.31000792 -0.04675704 +C 10.38766420 8.74366020 11.56919420 0.11844989 0.23475363 -0.45035639 +H 7.38933940 9.42968260 8.02922520 0.02702364 -0.26499337 -0.29792567 +H 7.65329360 9.67767060 9.74467460 0.07869989 -0.13162779 0.20384829 +H 8.03233560 11.80054300 7.57158380 -0.02188119 0.02862092 -0.02067346 +H 8.35019340 12.04209780 9.29416400 -0.02894376 0.19945618 0.22006551 +H 5.59452520 11.22295680 8.05848300 -0.10406239 0.08847822 -0.21676799 +H 5.20674100 9.91906540 9.17996500 -0.31024413 -0.35121943 0.09392964 +H 5.85061460 11.44746460 9.78728760 -0.00943944 0.04686802 0.10099472 +H 10.16419060 10.82257280 9.11145780 0.01369180 0.00586326 0.02948298 +H 12.84417920 10.59377660 9.35829840 0.01067566 -0.04912924 -0.03282580 +H 13.20167620 10.27129660 11.08927320 -0.01247581 -0.03957850 -0.02389385 +H 11.30592680 10.38002940 12.64001000 0.11973718 -0.00828954 0.15189651 +H 9.70729280 10.77577900 11.94627060 -0.03544805 -0.02321114 -0.01130993 +H 11.53049080 8.50342100 9.20307100 -0.07903487 -0.03421578 -0.06331308 +H 13.13372380 8.09926660 9.89174800 0.04535504 -0.07601012 0.03252801 +H 10.00131480 8.28218760 12.47394580 -0.15525041 -0.18443460 0.35450571 +H 9.66045620 8.60933260 10.74768620 -0.12566916 -0.04152969 -0.04880409 +O 9.66158960 10.79348120 8.26658040 0.20881299 -0.07573208 -0.05277818 +O 11.60156620 8.07274480 11.24441800 0.23652416 -0.24439393 0.05245510 +O 11.25136680 10.81703020 10.61105560 -0.08050236 -0.14886230 0.03884181 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=0.1 energy=-141.92925749 stress="0.0002935901097877261 6.96922165449189e-05 -6.906915165491848e-05 6.96922165449189e-05 0.000333159941962873 6.739956044676295e-07 -6.906915165491848e-05 6.739956044676295e-07 0.0002821918658220381" free_energy=-141.92925749 pbc="T T T" +C 7.06397220 10.06615280 8.60953120 -0.13726351 0.43417173 -0.26119264 +C 8.05091180 11.12917360 8.13083480 -0.18975278 -0.14096940 0.09747096 +C 5.72599800 10.66538020 9.03679080 0.07610321 -0.08700054 0.21981101 +C 11.74875840 10.59333080 10.15394100 -0.36314127 0.08723581 -0.16427760 +C 10.53180960 10.39201520 11.04614660 0.02489134 -0.18547106 -0.07924026 +C 12.81027560 8.79191020 11.20049620 0.26105556 0.16755788 0.03457049 +C 11.60670600 8.59210080 12.09783460 -0.11366692 -0.24661456 -0.29463598 +H 6.91111760 9.34967560 7.79481600 -0.02343617 -0.16039012 -0.15878592 +H 7.51024660 9.51418180 9.43988060 0.16270185 -0.20426938 0.30914850 +H 7.61792560 11.71913000 7.31109480 -0.07359143 0.05224002 -0.06120095 +H 8.27099840 11.83258980 8.95538820 0.01397211 0.09548964 0.10533219 +H 5.23176940 11.17479460 8.20578380 -0.08641655 0.11628528 -0.21330857 +H 5.04148780 9.88911480 9.40164600 -0.04226663 -0.04892987 0.03103174 +H 5.85228680 11.39975560 9.84629840 0.01922330 0.02027354 0.03619745 +H 9.52750140 9.83869620 8.17885260 0.02836604 -0.06361907 0.07985967 +H 11.87528500 11.65466420 9.90481780 0.04246314 0.08634407 -0.01092416 +H 11.61219460 10.03298800 9.20556700 0.02707152 -0.01433258 0.00035663 +H 12.72544880 8.16087440 10.29875220 -0.06372007 -0.10366858 -0.10797256 +H 13.74499640 8.53307660 11.72026180 -0.00129204 0.01038725 0.02969870 +H 10.62493440 11.01953100 11.94747220 0.02192273 0.11636903 0.16311597 +H 9.59879200 10.65983820 10.52909920 0.01233993 -0.00924503 -0.02549256 +H 11.46548940 7.52759200 12.33423000 0.02239304 -0.02817389 0.04883691 +H 11.73415640 9.15882400 13.02966440 0.03532054 0.15356554 0.27581428 +O 9.25394020 10.57589640 7.60688340 0.23818546 -0.03443960 -0.19327934 +O 10.41139560 9.01250040 11.43066520 -0.12665188 0.14238878 -0.04238949 +O 12.93310320 10.16780720 10.80842100 0.23518949 -0.15518489 0.18145554 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=0.1 energy=-142.15116869 stress="0.00032306310258200475 -4.152675125591248e-05 -6.004026569303439e-05 -4.152675125591248e-05 0.00033813001823075915 3.244217854960726e-05 -6.004026569303439e-05 3.244217854960726e-05 0.0003931809151511993" free_energy=-142.15116869 pbc="T T T" +C 7.01134420 10.03422620 8.88643320 -0.00830887 -0.01186454 -0.05924727 +C 8.12539120 11.02624420 8.58255860 0.11874492 0.17322162 -0.05807415 +C 5.64026520 10.70262360 8.97219620 0.13025084 -0.21462139 0.31620428 +C 12.53522000 10.49091760 10.20199500 -0.51925351 -0.26152782 0.03616064 +C 11.44503820 10.95429240 11.16122400 0.31155203 -0.24445815 0.08629771 +C 11.89804620 8.25045180 10.53806980 -0.09160587 0.21731041 -0.02025556 +C 10.80150720 8.69072620 11.49905160 0.42824012 0.37894980 -0.05856175 +H 7.01739800 9.25639500 8.10762740 -0.01458354 -0.04956523 -0.04281975 +H 7.24969180 9.52659000 9.83483620 -0.02813987 -0.02663566 0.08305685 +H 7.96687620 11.49149340 7.59393240 -0.03054181 -0.02886215 0.01874835 +H 8.10608020 11.84915440 9.32763560 -0.02475225 -0.00583595 0.00660379 +H 5.38552160 11.21799360 8.04617820 -0.07670121 0.16132618 -0.31023201 +H 4.85244140 9.96679980 9.17750640 -0.07335704 -0.04408398 -0.01597707 +H 5.61604920 11.44049580 9.78602320 -0.01373468 0.09295272 0.04125435 +H 9.66350660 10.18106780 9.45412080 0.02576710 -0.02676540 0.11463869 +H 13.39858080 11.14681600 10.24655780 0.38462235 0.27334016 0.03356318 +H 12.13325620 10.48523020 9.17248600 -0.00665424 0.02420167 -0.09534290 +H 11.48359600 8.17376560 9.51313700 0.00306389 -0.00498898 -0.02218936 +H 12.30412120 7.27630020 10.83266820 0.07651071 -0.10890402 0.03448742 +H 11.85410200 11.03469020 12.18610620 0.00089407 0.04329372 0.01912889 +H 11.02831200 11.91582780 10.85361880 -0.08835649 0.21177507 -0.06075935 +H 9.93082720 8.04105720 11.43545400 -0.31836413 -0.18289909 -0.03782422 +H 11.18533000 8.69023240 12.53585980 -0.00032875 -0.00225083 0.03667623 +O 9.42119660 10.42828800 8.53419180 -0.03716775 -0.02256676 -0.10671601 +O 10.35032380 10.02393500 11.16897280 -0.17808867 -0.21944744 -0.01635899 +O 12.98968860 9.17953500 10.55411760 0.03029268 -0.12109397 0.07753803 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=0.1 energy=-142.1300781 stress="0.0003060839008842439 -1.4318733466816545e-05 -2.6924216369142016e-05 -1.4318733466816545e-05 0.0002796793151158682 1.1876905300551993e-06 -2.6924216369142016e-05 1.1876905300551993e-06 0.00032849064401976327" free_energy=-142.1300781 pbc="T T T" +C 7.20951480 10.35265720 8.75620100 -0.25386858 -0.17082478 0.03306150 +C 8.02852400 11.56686420 8.34089920 0.13905796 -0.13558008 0.45528472 +C 5.73142520 10.68467620 8.99447340 0.34597342 -0.09245920 -0.16755200 +C 11.28614220 8.00923020 11.31113060 -0.09266068 0.09370708 -0.11224133 +C 10.73717360 8.72004020 10.08170840 -0.07224401 0.15865055 0.43528174 +C 12.51603340 9.91670660 11.88670460 -0.06939642 0.11729845 0.13015793 +C 11.97113280 10.64523300 10.67816720 -0.09523011 0.09480216 -0.20098123 +H 7.30478840 9.58041660 7.97451620 0.00406486 0.00865735 -0.02088090 +H 7.63961900 9.91794520 9.67566940 0.04575902 0.03913230 0.01541784 +H 7.61923060 11.99900540 7.42909980 -0.17149943 0.17385423 -0.37242085 +H 7.95713300 12.34077880 9.13077840 -0.02758014 0.07988468 0.02928073 +H 5.26977100 11.08851680 8.08865260 -0.09736285 0.10908402 -0.20266857 +H 5.16259600 9.79855500 9.28102980 -0.12335761 -0.22401820 0.09492238 +H 5.61465660 11.42806540 9.78460800 -0.03540830 0.22035001 0.24007197 +H 9.81346120 10.93313600 8.87799160 0.09165639 -0.08484384 0.26765776 +H 11.40260620 6.93732860 11.11495320 0.05508674 -0.13098115 -0.00612853 +H 10.58832380 8.14192920 12.16311760 0.00834731 0.02006805 -0.01087283 +H 11.87538760 10.12674160 12.76676480 -0.02022800 -0.00161313 0.02724720 +H 13.53691120 10.24650020 12.10941920 0.14178294 0.03929960 0.03056088 +H 11.37344260 8.52897680 9.20792560 0.16437429 -0.02977493 -0.20650385 +H 9.71302280 8.40068760 9.86087820 -0.12729552 -0.05338622 -0.04921745 +H 11.84167000 11.71858160 10.87194320 0.01166175 0.04415629 0.04767190 +H 12.64874380 10.51964600 9.81297680 0.05111835 -0.01379180 -0.01541743 +O 9.38520360 11.25571540 8.05997840 0.10265353 0.07118277 -0.35291874 +O 10.66770520 10.14140380 10.33290280 -0.01466286 -0.11690351 -0.05950132 +O 12.57923840 8.51369500 11.65427800 0.03925796 -0.21595070 -0.02931154 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=0.1 energy=-141.89200418 stress="0.0003789016405050766 4.1653485098713534e-05 -7.224591127924665e-05 4.1653485098713534e-05 0.00029939020690520864 -2.491262790994285e-05 -7.224591127924665e-05 -2.491262790994285e-05 0.00028038787619787494" free_energy=-141.89200418 pbc="T T T" +C 6.83365420 10.16704500 8.60989180 -0.06234461 0.02629952 -0.06221881 +C 7.76159200 11.29430540 8.16449460 0.08895723 -0.29862890 0.08856063 +C 5.49650600 10.68187340 9.14743540 0.35792552 0.39725655 -0.12971996 +C 13.02615120 10.17036580 11.42849460 0.01211429 -0.20654052 0.16117318 +C 12.10890920 9.51909640 12.45707460 -0.22827059 0.42879172 -0.33138522 +C 11.63234860 9.42705960 9.70373700 -0.19534859 -0.00501757 -0.09312423 +C 10.70506400 8.78722620 10.72205420 -0.08916000 -0.11805249 -0.02937007 +H 6.66907000 9.49622580 7.75290660 -0.01044118 -0.03875857 -0.03881568 +H 7.33837780 9.56860000 9.38374180 0.07772787 -0.06557201 0.09233644 +H 7.27319240 11.90173680 7.39944060 -0.12569040 0.15396653 -0.23113464 +H 7.97950440 11.95649820 9.01553120 0.05248125 0.15773094 0.17720265 +H 4.95986020 11.25057860 8.37386540 -0.05406285 0.00526411 -0.03205269 +H 4.85528540 9.86824260 9.47284800 -0.24629156 -0.31452210 0.12733613 +H 5.64718720 11.36100220 10.00224000 -0.01334906 -0.03533378 0.01538743 +H 9.51213280 10.40493860 8.24275900 0.25301176 -0.20478616 0.34822310 +H 14.07298300 10.14192100 11.76184860 0.04969271 -0.02239614 -0.01024994 +H 12.73233180 11.22144380 11.27351560 -0.07490074 0.17828611 -0.01519584 +H 11.28656200 10.45914600 9.48444400 0.00104833 0.06883819 -0.00849918 +H 11.64642260 8.85160260 8.76850320 0.01720686 -0.04451350 -0.08167260 +H 12.45355240 8.50254720 12.67595640 0.10463267 -0.36067906 0.06419606 +H 12.08528940 10.10177920 13.38520120 -0.02157714 0.05427726 0.10994332 +H 9.65328840 8.81923600 10.39454920 0.01831630 0.00262186 -0.05776363 +H 10.99311400 7.72882760 10.87497300 0.01762278 -0.06570697 -0.03196944 +O 8.97879120 10.82879260 7.56104080 -0.31111676 0.22174898 -0.35405399 +O 10.75568600 9.48302620 11.96283300 0.16293729 0.10035124 0.30949739 +O 12.96897580 9.46366860 10.18526620 0.21887863 -0.01492524 0.01336959 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=0.1 energy=-143.66932972 stress="0.0003346606566586095 -1.597224654746379e-05 -3.795385553038274e-05 -1.597224654746379e-05 0.00023420741204714004 2.78286110414825e-05 -3.795385553038274e-05 2.78286110414825e-05 0.00015545525803243579" free_energy=-143.66932972 pbc="T T T" +C 9.26519040 10.81891400 12.44788120 -0.03568526 0.07427523 0.05518100 +C 10.41193100 11.58353580 11.80876100 0.24563688 -0.05839738 0.03438296 +C 7.95012580 11.59526080 12.40014160 0.21122757 -0.04816628 0.05879548 +C 9.90961420 9.24228440 8.19744300 -0.15119624 -0.01686741 0.13850055 +C 9.46888340 8.33092040 9.34696840 -0.11065763 0.15298381 -0.05203890 +C 11.37927440 9.07435720 7.84531760 -0.09016618 -0.14828963 0.01954684 +C 7.98173560 8.46403040 9.68613600 0.35305184 0.09727685 0.10502520 +H 9.16052560 9.86008960 11.92796060 -0.04364962 -0.14951637 -0.07142850 +H 9.52473780 10.58171140 13.49154900 0.02037305 -0.01691030 0.10696585 +H 10.15590040 11.85866460 10.77816660 -0.04207950 0.00488092 -0.16790818 +H 10.59902980 12.52566940 12.35411100 0.00098158 0.09222343 0.05871078 +H 7.66988220 11.82207700 11.36817320 -0.07180251 0.06990263 -0.25319216 +H 7.13570840 11.01770620 12.84058700 -0.19436677 -0.12412936 0.12485608 +H 8.02007040 12.54579600 12.94282800 0.01527417 0.11787878 0.06854778 +H 11.92576880 10.59288060 12.58798780 0.11732488 -0.09452557 0.40413571 +H 9.29847940 9.04317600 7.30412020 -0.03617566 -0.01560829 -0.09604204 +H 9.71745360 10.29374780 8.47880280 0.01457659 0.04988661 0.00352722 +H 10.08159000 8.55391400 10.23349300 0.03781320 0.02929878 0.09133817 +H 9.68677780 7.28894080 9.08389060 0.05274647 -0.22722560 -0.06580144 +H 11.99849240 9.27763620 8.73181160 0.13554983 0.03689019 0.18046258 +H 11.57310400 8.03450940 7.53991920 0.01511643 -0.03851946 -0.00536060 +H 7.73376980 9.49593680 9.96195600 -0.05613745 0.16132311 0.02040852 +H 7.35434120 8.18992520 8.83735680 -0.18232471 -0.08417675 -0.26477677 +H 7.70483220 7.82558700 10.53083180 -0.05532398 -0.13238261 0.13620044 +H 11.71786800 10.80702840 6.98845400 -0.00642267 0.07156391 0.02967373 +O 11.62676520 10.81870960 11.69876620 -0.23992464 0.12299636 -0.43254295 +O 11.79565140 9.87126420 6.73743020 0.09624034 0.07333441 -0.22716733 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=0.1 energy=-143.66698607 stress="0.00026478341681716297 -3.510869480289448e-05 2.0133161089252118e-05 -3.510869480289448e-05 0.00017432531867837378 -2.4285643352211374e-05 2.0133161089252118e-05 -2.4285643352211374e-05 0.00029333656096250534" free_energy=-143.66698607 pbc="T T T" +C 9.05826920 10.73994000 12.22769600 -0.05686733 0.18261481 -0.08378526 +C 10.22446160 11.64134120 11.83169500 -0.21334212 -0.00344546 -0.00562745 +C 7.72309220 11.48812320 12.20237240 0.20973110 -0.22275394 -0.20479409 +C 10.48027820 9.05111600 8.04054380 -0.15832673 -0.03107453 -0.07756549 +C 8.99390340 9.43065660 7.99441960 0.24890434 -0.06712236 0.13013498 +C 10.90112420 8.45056160 9.37896000 0.41715969 0.59459466 -0.16812005 +C 8.52453240 9.88869380 6.62174760 0.28156326 -0.09665155 -0.09923295 +H 9.02643460 9.88029700 11.54349760 -0.01756373 -0.06654029 -0.04930836 +H 9.24152460 10.33481520 13.23352660 0.03240056 -0.05845683 0.14850390 +H 10.06417140 12.04302000 10.81959000 -0.02221762 0.02176888 -0.04814656 +H 10.28087940 12.50402320 12.51891080 0.00086468 0.10809875 0.06567148 +H 7.51427180 11.87594140 11.19708520 -0.01759306 0.06798253 -0.11139101 +H 6.89580740 10.82795560 12.47139560 -0.17516321 -0.12641282 0.09750282 +H 7.72232460 12.33296580 12.89248080 -0.00223486 0.24041044 0.20721046 +H 11.65884420 10.56182460 12.63664460 -0.01173492 0.02247498 -0.02694693 +H 10.70617340 8.33036400 7.23937140 0.03093915 -0.05680346 -0.06249694 +H 11.08886180 9.94443960 7.83063120 0.08327406 0.08619034 0.02632091 +H 8.80846880 10.21927200 8.73748020 -0.04577029 0.15179835 0.10749849 +H 8.39485360 8.57173400 8.32353120 -0.14153520 -0.18635025 0.03359873 +H 10.61188820 9.12764820 10.19647160 -0.05846745 0.02807658 0.11329919 +H 10.40406640 7.49927120 9.53528040 -0.21594841 -0.50972215 0.08018739 +H 9.11496700 10.74558080 6.26896840 0.03796410 0.08333523 -0.03095146 +H 8.64345940 9.08432740 5.87995600 -0.01213570 -0.00934489 -0.02914884 +H 7.47601660 10.18638100 6.62899300 -0.31610885 0.08040925 0.00078778 +H 12.75439520 9.01820240 9.67647800 0.15566134 0.39660713 0.10550590 +O 11.47856980 10.96509460 11.76788460 0.26550582 -0.16386420 -0.00184537 +O 12.31498160 8.18901780 9.45304460 -0.29895860 -0.46581922 -0.11686127 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=0.1 energy=-143.66731459 stress="0.00025079563937174636 2.3765095249603584e-05 4.278816649176261e-06 2.3765095249603584e-05 0.00028521298717480324 5.984535584605131e-05 4.278816649176261e-06 5.984535584605131e-05 0.00016147912573509951" free_energy=-143.66731459 pbc="T T T" +C 9.13840020 10.63204420 12.44175980 0.01462703 0.30609806 0.07298705 +C 10.32649540 11.54117720 12.14110320 -0.06442346 -0.04314663 -0.05736169 +C 7.81623960 11.39456840 12.40198340 -0.09731677 -0.26092847 -0.03221825 +C 9.92076100 8.99210880 7.95601080 0.03531081 0.03809165 0.09183857 +C 11.26069160 8.25698940 7.87085840 -0.36077909 -0.07245265 -0.53351843 +C 10.01915620 10.27684080 8.76694660 0.04135040 -0.03503293 0.03303966 +C 11.18391120 6.97924240 7.02707080 0.18117900 0.28203301 0.11198803 +H 9.13384720 9.81331540 11.71423060 -0.00350952 -0.17051864 -0.15732351 +H 9.27726820 10.17343380 13.43114080 0.02512138 -0.09884497 0.15321438 +H 10.19140620 12.01553640 11.15859220 -0.02471200 0.02554760 -0.04394894 +H 10.38907380 12.35087600 12.89042580 -0.01837222 0.05765881 0.07338752 +H 7.65796640 11.84428000 11.41654320 -0.02082857 0.07844079 -0.18635185 +H 6.96167720 10.73350500 12.61183460 0.01926916 -0.00155000 0.00153905 +H 7.79100760 12.20130040 13.13826000 0.02746531 0.19509910 0.20353601 +H 11.75444340 10.43325120 12.90923920 0.07164011 -0.16482642 0.35225162 +H 9.53679240 9.22472660 6.95144940 0.00555017 0.00832135 -0.10422970 +H 9.17267580 8.33107580 8.42699900 -0.06132196 -0.07673331 0.04737630 +H 11.60456900 8.01922740 8.87435700 0.16350027 -0.11642827 0.47036509 +H 12.00959500 8.93434960 7.44138880 0.16244844 0.10991403 -0.07816771 +H 10.46070140 10.06204380 9.75719340 0.03102166 -0.02165439 0.03628526 +H 10.68586120 10.99461540 8.27008840 0.07239305 0.05093761 -0.05733157 +H 10.45628160 6.27502000 7.43810380 -0.17443549 -0.16942585 0.10442796 +H 10.88654280 7.20350740 5.99689880 -0.07654519 0.04679466 -0.16076212 +H 12.15596360 6.47511520 6.98484580 0.11565367 -0.09628508 0.00552652 +H 8.12794340 10.35321680 9.28943920 -0.14428937 -0.14016811 0.09155675 +O 11.57023080 10.83714780 12.05159200 0.04507987 0.09114330 -0.35017819 +O 8.77121460 10.96972580 8.90708600 0.03492330 0.17791575 -0.08792784 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=0.1 energy=-143.66368883 stress="0.00029721391126168655 -2.4672978925545436e-05 2.4420378809711816e-05 -2.4672978925545436e-05 0.0002594515140237403 -3.307758914465868e-05 2.4420378809711816e-05 -3.307758914465868e-05 0.00018481686485485383" free_energy=-143.66368883 pbc="T T T" +C 9.17871840 10.60914160 12.26080720 -0.08254164 0.12420565 0.02770655 +C 10.34913160 11.52337600 11.91464880 -0.00160955 -0.13238183 0.24086161 +C 7.85083720 11.36787640 12.34268480 0.11440016 -0.29396140 -0.29174513 +C 10.20654020 9.05555900 8.60679460 -0.01799895 0.00788310 0.00955853 +C 11.07601260 8.35297200 7.57220140 0.27222768 -0.13768456 -0.02298186 +C 9.15774100 9.95707740 7.96683440 -0.01420224 -0.16464433 0.05727723 +C 12.15743500 7.45854200 8.19336920 0.02557531 0.46619934 -0.37450064 +H 9.11217380 9.81565020 11.50403720 -0.01282459 -0.05597459 -0.07724281 +H 9.38118180 10.11337940 13.22451080 0.04631762 -0.02899563 0.06514422 +H 10.14961060 12.07205700 10.98700540 -0.04962584 0.13249464 -0.22102425 +H 10.48361680 12.28663840 12.70579200 -0.00454959 0.02895304 0.01617031 +H 7.59973380 11.82784140 11.37601820 -0.01678807 0.04432634 -0.03142732 +H 7.02901000 10.68792820 12.59124100 -0.09470251 -0.06587460 0.05491099 +H 7.87845580 12.15398780 13.09513240 0.02278863 0.28685818 0.27449129 +H 11.77226540 10.28366560 12.45164120 0.06898918 -0.17077851 0.25660971 +H 9.70472500 8.30895300 9.24380360 -0.06523761 -0.02002360 0.02396787 +H 10.84609540 9.65079160 9.27909420 0.04666942 0.08057384 0.05892188 +H 11.55247960 9.10596640 6.92009960 0.02637710 0.01433083 0.02115626 +H 10.44529040 7.74515660 6.90938060 -0.14520672 -0.09121245 -0.10550927 +H 9.64361820 10.68677160 7.29765140 0.08545365 0.09500874 -0.11176337 +H 8.46507100 9.36122700 7.35446500 -0.01497267 -0.03360225 -0.06719087 +H 12.82346540 8.05148600 8.82936160 0.11918189 0.08080598 0.14207459 +H 11.72176060 6.67588540 8.80673360 -0.21252632 -0.35631149 0.26724600 +H 12.77686180 6.98458160 7.42021880 0.01322270 -0.05733813 -0.04465397 +H 8.89491960 11.19057040 9.46521400 0.05289857 0.04240562 0.04293661 +O 11.57369940 10.82247860 11.67317580 0.00488050 0.13857609 -0.28690294 +O 8.32487500 10.62505700 8.91719100 -0.16619610 0.06616198 0.07590878 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=0.1 energy=-143.81840797 stress="0.0002896622656797165 1.1544083067923394e-05 1.0592814662047528e-05 1.1544083067923394e-05 0.00033707447293191713 8.959845508688127e-05 1.0592814662047528e-05 8.959845508688127e-05 0.0001861870196626951" free_energy=-143.81840797 pbc="T T T" +C 9.06419460 10.56233080 12.24857660 -0.05046369 -0.03721777 -0.07655451 +C 10.25383480 11.50792060 12.14735000 -0.16246260 0.04634819 0.05302706 +C 7.72656900 11.30024900 12.27060200 0.03351801 0.03430591 -0.05181324 +C 10.60741440 9.03143500 8.20713200 0.12077199 0.26638837 0.12246104 +C 9.44341420 8.34620760 7.50460300 0.28705883 -0.18315251 -0.31980246 +C 10.34440360 10.51470880 8.48980800 0.13862474 -0.24532876 0.24981369 +C 9.73177140 6.87812960 7.16525320 -0.27727418 0.38095914 -0.32487591 +H 9.09618360 9.87314900 11.38969500 0.00070295 -0.02513335 -0.04163934 +H 9.16403500 9.94112160 13.15221920 0.02613352 -0.06808350 0.09658988 +H 10.11176220 12.20855400 11.31181100 0.04490167 0.00410597 -0.06754453 +H 10.34364960 12.11180320 13.06733400 0.03194192 0.03370946 0.06932871 +H 7.57381620 11.86158780 11.33622860 0.00238431 0.01279577 -0.01004419 +H 6.88490400 10.60451760 12.38055480 -0.02526427 -0.04934748 0.00920017 +H 7.67249820 12.01863380 13.09983940 0.00663895 0.05218989 0.07740005 +H 11.64467660 10.15941940 12.53585200 0.08268289 -0.41408843 0.40569934 +H 10.83257380 8.51827020 9.15683480 -0.00690101 -0.04057567 0.09185421 +H 11.52411880 8.96170720 7.60121540 0.03883572 -0.03379915 -0.09212144 +H 9.21551540 8.89838300 6.57536460 -0.03378593 -0.02275372 -0.00118151 +H 8.54703040 8.41168940 8.12622680 -0.29695254 0.01970498 0.19996348 +H 10.10680960 11.02943260 7.55522540 -0.04727355 0.15034346 -0.26345510 +H 9.45513660 10.60862960 9.14207720 -0.10879178 0.03169298 0.05583392 +H 10.60763720 6.79246340 6.51135020 0.13330466 -0.00601008 -0.07176985 +H 9.92800360 6.29699140 8.06154700 0.08938871 -0.25491172 0.40295851 +H 8.88192820 6.41708440 6.64032740 -0.01060516 -0.03091872 0.01277644 +H 11.60685580 10.88956080 9.96259800 0.01780452 -0.06932942 0.16137215 +O 11.49195460 10.83483740 11.86837640 -0.02379776 0.39403355 -0.46904197 +O 11.46069860 11.20396340 9.04731320 -0.01112092 0.05407262 -0.21843459 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=0.1 energy=-143.80794122 stress="0.0002162439368432457 -1.3912673366104832e-05 7.7739931030705e-05 -1.3912673366104832e-05 0.0002500116496519533 3.154340123548007e-06 7.7739931030705e-05 3.154340123548007e-06 0.00020265196469904703" free_energy=-143.80794122 pbc="T T T" +C 9.03110820 10.80484800 12.61297940 -0.06237531 0.14318077 -0.31386046 +C 10.21693020 11.72407440 12.30470140 -0.20145444 -0.00117345 0.01884934 +C 7.68201180 11.43290160 12.25158620 0.47267372 0.25845671 -0.11589493 +C 10.56806720 8.77241520 8.08878260 0.07137651 -0.29573057 -0.15269394 +C 9.26202140 8.84062780 7.30780680 -0.26527584 0.03120224 -0.07777143 +C 10.57290780 9.69167520 9.28185960 0.24654914 0.20212395 0.30556673 +C 9.23091760 7.91903740 6.09485640 0.11622111 0.03042922 -0.15504145 +H 9.16204240 9.86467260 12.05602240 0.02262790 -0.09409112 -0.04928464 +H 9.06206800 10.53597580 13.66994000 0.00845281 -0.08073208 0.34245697 +H 10.12904600 12.10334100 11.26755840 -0.01533938 0.02206039 -0.08687900 +H 10.17741840 12.60480980 12.96466040 0.00840445 0.06508856 0.03914644 +H 7.63398100 11.67348240 11.17709860 -0.00767584 -0.01316074 -0.00561205 +H 6.85530440 10.76869560 12.48129960 -0.35575317 -0.28600141 0.10589994 +H 7.52155920 12.37225400 12.79928580 -0.02399652 0.06374343 0.05540279 +H 11.63972580 10.49652220 11.76890700 0.00953907 -0.02037299 -0.03714466 +H 10.74987460 7.73837820 8.42805740 -0.00896797 -0.00276039 0.02452808 +H 11.40333140 9.02784740 7.41944840 0.14654448 0.04931676 -0.09948765 +H 9.07486140 9.87651440 6.98178620 0.02756745 0.08575570 -0.00339998 +H 8.42221160 8.58543820 7.97511780 -0.02250570 -0.01237436 0.07409424 +H 10.43437780 10.74112520 8.97287580 -0.01787562 0.10874186 -0.06677461 +H 9.74684700 9.44679120 9.95705120 -0.13447028 -0.06529933 0.12423112 +H 10.02923800 8.17069860 5.37955680 0.02792256 0.02105908 -0.00033737 +H 9.37602780 6.87305880 6.38509900 0.02949607 -0.18552840 0.07748176 +H 8.27881900 7.97887440 5.55255060 -0.09220888 0.04965499 0.00424116 +H 12.52094120 9.83212460 9.57248480 0.70929127 0.24861310 -0.49708608 +O 11.47869200 11.11252120 12.51770060 0.15046866 -0.05758454 0.06411721 +O 11.76399840 9.57572240 10.09763100 -0.83923624 -0.26461740 0.42525247 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=0.1 energy=-143.59917837 stress="0.00027181554414553095 5.708874965004108e-05 4.037636622590268e-05 5.708874965004108e-05 0.00023639374403733657 2.7489747028020047e-05 4.037636622590268e-05 2.7489747028020047e-05 0.00011191586350228187" free_energy=-143.59917837 pbc="T T T" +C 9.11599580 10.65674120 12.25343080 0.07319504 0.22222983 0.03222742 +C 10.27325400 11.64806400 12.13998860 -0.16633504 -0.19751766 0.31754246 +C 7.76043800 11.34058920 12.10284880 0.16159527 -0.06188447 0.35419105 +C 10.36477600 8.75834740 8.18621820 -0.22303409 0.03128773 0.28058464 +C 8.84550880 8.97620540 8.20990220 0.26138665 0.01606739 0.07302444 +C 11.16331420 9.97059280 8.64208360 0.10165342 -0.03159416 0.04285267 +C 8.06442160 7.77966220 7.68592700 -0.06604855 -0.02344353 0.04162916 +H 9.24585020 9.88851280 11.48478140 0.01478768 -0.18478094 -0.19623633 +H 9.17765620 10.13812300 13.22266820 -0.00370088 -0.03620611 0.11424475 +H 10.21138740 12.18940220 11.19511720 -0.03250935 0.17836785 -0.32586128 +H 10.20512840 12.39669900 12.94963420 -0.03242974 0.10396890 0.07597784 +H 7.67106880 11.82037420 11.13080480 -0.03790889 0.19661213 -0.38714649 +H 6.94098360 10.62635720 12.19868000 -0.20502260 -0.17482602 0.01943123 +H 7.61709860 12.11276360 12.87245180 -0.01268404 0.05277559 0.03158775 +H 11.67574820 10.52870920 12.95505240 -0.03540165 -0.01529091 0.06136193 +H 10.62877140 7.90136660 8.82480960 0.02998527 -0.08488273 0.02462879 +H 10.67207600 8.49521820 7.16814600 0.08157032 -0.08622277 -0.32625615 +H 8.60283900 9.86583140 7.61517020 -0.05302853 0.17403675 -0.14325431 +H 8.52927440 9.21332780 9.23709360 -0.03844513 -0.00907444 0.11808165 +H 10.86331200 10.85923120 8.06460660 -0.08152488 0.18471551 -0.14931493 +H 10.98101360 10.19413460 9.69920540 -0.06613684 -0.00404958 0.15245909 +H 8.34662520 7.54857440 6.65081140 0.02798993 -0.03353834 -0.11843401 +H 8.26037420 6.88295440 8.28907280 0.01798910 -0.08611905 0.04721070 +H 6.98151560 7.96221660 7.70329160 -0.06300694 0.00942202 0.00181986 +H 12.80457000 9.57039080 7.64513520 0.08940686 -0.07654748 -0.36629504 +O 11.55538960 11.02954080 12.13043720 0.24873739 -0.09472216 -0.09962183 +O 12.57970340 9.77743760 8.56171420 0.00892023 0.03121665 0.32356495 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=0.1 energy=-143.6712598 stress="0.00032663429437554306 5.878909277365984e-05 -1.903137244929645e-05 5.878909277365984e-05 0.00021905702245533603 2.9908993414267154e-05 -1.903137244929645e-05 2.9908993414267154e-05 8.403182161825239e-05" free_energy=-143.6712598 pbc="T T T" +C 9.09562360 10.57932200 12.10650860 0.04267814 0.49357921 0.40407068 +C 10.28193300 11.47983320 11.78775220 0.12395256 -0.15438227 -0.06507795 +C 7.78192080 11.35321180 12.11028360 -0.01892988 0.07130707 -0.08390169 +C 10.19395740 9.45959860 8.48998200 0.05804834 -0.06781930 0.01475788 +C 11.59924180 9.01380300 8.10396900 0.19828100 0.08589231 -0.01955028 +C 9.17728400 8.32876100 8.52765520 -0.04588269 0.22432608 0.48872485 +C 12.61269080 10.16223760 8.16421180 -0.14992300 -0.23432383 -0.37454818 +H 9.04689720 9.77708080 11.37946540 -0.02410384 -0.41812500 -0.37176115 +H 9.25267200 10.11805640 13.09528920 0.02990021 -0.07426994 0.06943614 +H 10.13807520 11.95887040 10.80811500 0.01022590 0.01410427 -0.08068044 +H 10.36981040 12.29135580 12.53002920 -0.02752850 0.08028842 0.11718265 +H 7.59634180 11.82066280 11.13255280 0.00930472 0.02435855 -0.07182656 +H 6.93586560 10.69309340 12.31455820 -0.16759735 -0.14868548 0.04938344 +H 7.76761480 12.15152620 12.86432360 0.05958360 0.06576703 0.07892165 +H 11.67820480 10.29537780 12.50208560 0.08353063 -0.28515842 0.52582449 +H 10.23917960 9.93362480 9.47832440 -0.03499605 0.02726504 0.11215569 +H 9.85540100 10.23197900 7.78517080 -0.09886952 0.16069899 -0.15704299 +H 11.59339780 8.56509140 7.09909640 -0.01425648 -0.01714017 -0.12461683 +H 11.92618580 8.21615360 8.78519480 0.02219460 -0.13212949 0.12942366 +H 9.09498560 7.84364460 7.54959020 -0.04543405 -0.16006397 -0.34219230 +H 9.49975260 7.56282580 9.25217420 -0.03443029 -0.00909640 -0.02989396 +H 12.32150260 10.97286820 7.48146520 -0.01696530 0.08549766 -0.04488703 +H 12.66689840 10.57100280 9.17059500 0.02239289 0.16054406 0.38329772 +H 13.61689620 9.83105060 7.86948520 0.07337075 -0.04088976 -0.00270749 +H 7.56567520 9.44722820 8.40388700 -0.21348288 0.48269837 -0.43277841 +O 11.52830880 10.76769300 11.67789920 -0.15140622 0.33190480 -0.55473321 +O 7.88311100 8.76120120 8.99606180 0.31034272 -0.56614783 0.38301964 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=0.1 energy=-143.6058551 stress="0.00027430736679989385 4.603900034639677e-05 -3.9568022137500415e-05 4.603900034639677e-05 0.00022146650712131027 -2.4508502677060163e-05 -3.9568022137500415e-05 -2.4508502677060163e-05 0.00026637226162175694" free_energy=-143.6058551 pbc="T T T" +C 9.21990220 10.68149060 12.33072500 -0.10147185 0.03479577 -0.15581895 +C 10.38013020 11.54383100 11.86435580 0.05514674 0.14047823 -0.01568134 +C 7.88039560 11.40319960 12.22140020 -0.01998790 0.08784720 0.08341618 +C 10.19899440 8.99094040 8.69191760 -0.13233307 -0.02378507 -0.53277956 +C 8.77281340 9.24169960 8.17896920 0.12622369 -0.16337328 0.29632308 +C 11.26479800 9.39635380 7.67189640 -0.35478920 -0.06941059 0.06161800 +C 7.68625660 8.73348040 9.13054600 -0.03397510 0.26064477 -0.22243366 +H 9.21094200 9.76608120 11.72133500 -0.00930452 -0.08220874 -0.01368435 +H 9.39278100 10.36498700 13.36877080 0.03573890 -0.04371610 0.17007769 +H 10.21445520 11.88877700 10.83179920 -0.06328361 -0.01131567 -0.05164017 +H 10.46440640 12.45116140 12.49191860 -0.03718983 0.06680963 0.05305618 +H 7.67615480 11.72021760 11.18952560 0.01764844 0.00791218 -0.10178742 +H 7.05012160 10.76024740 12.53516640 -0.08292265 -0.07442796 0.04608702 +H 7.85482980 12.30578760 12.85173780 0.01221638 0.00828350 0.00630333 +H 11.83567200 10.53052620 12.71648240 -0.01965360 0.02613999 -0.03625218 +H 10.38414240 9.52206800 9.62581480 0.05358385 0.18746721 0.31727882 +H 10.31350360 7.91835060 8.90693600 0.02126256 -0.20685856 0.07264958 +H 8.64979920 8.75568040 7.20309540 0.00214844 -0.09486795 -0.20171684 +H 8.63721400 10.31601940 8.00086640 -0.04020681 0.20024313 -0.01873985 +H 11.08784980 8.86944120 6.71478100 -0.03440968 -0.07225751 -0.07128959 +H 11.18946320 10.46868600 7.46065660 -0.00208933 0.22016539 -0.03528883 +H 7.79513720 7.66360120 9.32992040 0.03875089 -0.22365462 0.02042175 +H 7.72553000 9.25725580 10.09122820 0.00674319 0.06125999 0.16237924 +H 6.68279880 8.89828020 8.70926720 -0.00386600 -0.02357545 0.00928652 +H 12.67664780 8.27090840 8.42912820 0.00276912 0.02106046 -0.00765654 +O 11.62358860 10.84662020 11.81916120 0.21362645 -0.16116434 0.03988894 +O 12.59403620 9.19257140 8.12471100 0.34962448 -0.07249162 0.12598295 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=0.1 energy=-127.06635294 stress="0.00024094959006906513 4.557807113895942e-05 6.005087001703926e-06 4.557807113895942e-05 0.0002338243082169933 2.222923461597924e-05 6.005087001703926e-06 2.222923461597924e-05 0.00020507319588519615" free_energy=-127.06635294 pbc="T T T" +C 7.40542120 9.55558940 11.06716900 -0.06322952 0.08568501 -0.01520469 +C 8.44434360 10.58028180 11.51638620 -0.30441683 -0.00061486 -0.13446971 +C 6.03859000 10.19129160 10.80062460 0.12662793 -0.10435526 -0.07626152 +C 11.64802180 9.57304700 8.15918880 -0.10978509 -0.33882653 -0.05237336 +C 12.37172940 10.28363260 9.29284020 -0.25840323 0.19916722 -0.21408154 +C 10.72849340 8.44796640 8.65400840 0.35519795 0.37544463 0.50440337 +H 7.77424860 9.04579720 10.16500900 0.02160635 -0.02526608 -0.06517906 +H 7.30879320 8.78040200 11.84353260 -0.00814271 -0.07896144 0.09336064 +H 8.59439820 11.32978780 10.72787380 0.02965388 0.08594274 -0.10089368 +H 8.07209480 11.12054080 12.40196420 -0.05699525 0.09846196 0.17657644 +H 6.10543520 10.95547000 10.01361200 0.00131310 0.05458742 -0.04918277 +H 5.30625820 9.44134140 10.47159960 -0.01516423 -0.01677872 0.00441939 +H 5.64090640 10.67536460 11.70047840 -0.05561874 0.06518593 0.12160754 +H 9.65661960 9.37635320 12.47558940 -0.01270625 -0.14679519 0.16298850 +H 11.06699720 10.30577680 7.58559320 -0.06758458 0.16777628 -0.05473466 +H 12.39224620 9.15509060 7.45776000 0.05320237 -0.00302157 -0.01415915 +H 11.64539160 10.76574480 9.95884720 -0.06860186 0.00886883 0.11285188 +H 12.93309340 9.56094800 9.89538960 0.20591116 -0.25845260 0.21155028 +H 9.99593980 8.84102580 9.37639940 0.00722038 -0.03041220 -0.04043435 +H 10.19674340 7.97164140 7.83998360 -0.25577503 -0.21544793 -0.42082004 +H 11.30790180 7.67451220 9.18087880 0.00736385 -0.04956984 0.00184376 +H 13.89829980 10.95450720 8.25679380 0.18127946 -0.11018966 -0.16315064 +O 9.73081700 10.02611060 11.76038900 0.31882561 -0.00498832 -0.10459140 +O 13.22149640 11.33825080 8.83308560 -0.03177872 0.24256019 0.11593477 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=0.1 energy=-127.05260627 stress="0.00021076313036660685 3.128841062165123e-05 5.5631862831386535e-05 3.128841062165123e-05 0.00021010428914629685 1.3183945968112333e-05 5.5631862831386535e-05 1.3183945968112333e-05 0.00023781712643500334" free_energy=-127.05260627 pbc="T T T" +C 7.11310020 9.48485480 11.25906900 -0.14485636 0.30668025 0.07898758 +C 7.98242300 10.48160320 12.02533540 0.01034708 -0.23363255 -0.30648056 +C 5.90111340 10.15713900 10.60686060 0.18376376 -0.13987319 0.01946966 +C 12.58071720 10.06871280 9.30567280 -0.44331122 0.18181022 -0.15519933 +C 12.04947680 9.87014020 7.88576760 -0.03812927 0.05112234 0.22279123 +C 11.48320760 9.91244300 10.35793800 0.11759338 0.09072070 -0.04727190 +H 7.72172640 8.98337560 10.49467740 0.12433219 -0.07394939 -0.12882989 +H 6.78429360 8.70981940 11.96193380 -0.04811737 -0.13939922 0.09554467 +H 8.36699560 11.25235220 11.33372620 0.03661581 0.11976884 -0.09488321 +H 7.38802520 10.99687120 12.78218920 -0.20108871 0.14641240 0.21937358 +H 6.20650020 10.94529480 9.90699680 0.03854872 0.08749591 -0.08456351 +H 5.30041060 9.43046820 10.04953860 -0.08173806 -0.07688744 -0.08693172 +H 5.25016000 10.61472380 11.35946540 -0.09693096 0.08827513 0.13510455 +H 9.66430160 9.47040520 12.09954300 0.05197354 -0.03360674 -0.08914696 +H 13.38721200 9.36074820 9.48210620 0.32755005 -0.30010405 0.07521329 +H 13.01593700 11.07436180 9.38183080 0.10175607 0.17551503 0.01846399 +H 11.63458980 8.86028020 7.77852040 -0.05821474 -0.15472429 -0.01188073 +H 11.22241800 10.57948680 7.69176400 -0.04831249 0.06343305 -0.00877974 +H 11.04826980 8.90803380 10.31601920 -0.09448552 -0.23128624 -0.01306315 +H 11.87414400 10.07033080 11.36980780 0.04850313 0.02044156 0.10162455 +H 10.67265580 10.63628000 10.19940300 -0.07623197 0.08881407 -0.03352061 +H 13.43575920 10.86644120 6.91768800 -0.00376399 -0.01313776 -0.00553021 +O 9.04867760 9.86447640 12.73917700 0.12176424 -0.06447303 0.25582508 +O 13.05615920 9.96998040 6.88368740 0.17243271 0.04058442 -0.15631666 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=0.1 energy=-127.07821198 stress="0.0003187893665212569 2.834717434418826e-05 2.2426378923229388e-05 2.834717434418826e-05 0.00020637593615296877 2.3443582631511083e-05 2.2426378923229388e-05 2.3443582631511083e-05 0.00023845327976964077" free_energy=-127.07821198 pbc="T T T" +C 7.45999460 9.51329540 10.95066440 -0.06464928 0.25775260 -0.06987487 +C 8.51506280 10.52870900 11.39109200 -0.03260718 -0.28918677 -0.39649564 +C 6.08348680 10.15645660 10.75894940 0.24710514 0.02921211 0.22540054 +C 12.08958720 9.28884660 9.20567480 0.13090841 -0.32370609 0.24626115 +C 11.90125960 10.60247800 8.48861600 -0.08462285 0.39605838 -0.19640349 +C 13.27641380 9.32148840 10.17717260 -0.29038235 -0.00198534 -0.15778330 +H 7.79202120 9.03488460 10.01770080 0.05517409 -0.02869438 -0.04286241 +H 7.39329940 8.72154920 11.70884400 -0.00890649 -0.16559651 0.15345699 +H 8.67877160 11.26883040 10.59458920 -0.02177661 0.07337718 -0.02470818 +H 8.17411100 11.06397420 12.28490080 -0.11781290 0.18187270 0.29292278 +H 6.11692860 10.92914300 9.98523220 -0.00783978 0.14289766 -0.17335908 +H 5.33229280 9.41950620 10.46793860 -0.15728135 -0.15806527 -0.06739978 +H 5.74370500 10.63699400 11.68901200 -0.04382682 0.00049623 0.02315861 +H 9.70729640 9.24594300 12.28537740 -0.02597521 -0.07238741 0.09987637 +H 11.16544800 9.05478300 9.75426140 -0.02583591 0.00253613 0.01668048 +H 12.24435920 8.48483740 8.46591780 0.00832086 -0.04678173 -0.08048246 +H 11.69685220 11.40712760 9.21493560 -0.00041253 -0.04183412 -0.00657367 +H 12.82407080 10.88589620 7.94261620 0.01727411 -0.01209781 0.00401041 +H 13.13473800 10.10785560 10.92432580 -0.00643559 0.17276455 0.15632566 +H 13.37546060 8.37490460 10.71598900 0.01650876 -0.18317709 0.06273541 +H 14.21996040 9.51086160 9.65621720 0.19225370 0.05468489 -0.10136858 +H 10.89377440 9.89610220 6.95697320 0.02057538 -0.16364483 -0.15383962 +O 9.79975060 9.93971160 11.61177000 0.19115178 0.03530055 -0.01287840 +O 10.77321260 10.61716220 7.59350380 0.00909264 0.14020439 0.20320108 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=0.1 energy=-127.03093988 stress="0.00015536498708594815 -2.088708545958581e-06 2.4228346298435764e-05 -2.088708545958581e-06 0.0002489853832724208 1.5116117465193761e-05 2.4228346298435764e-05 1.5116117465193761e-05 0.00020681188684088433" free_energy=-127.03093988 pbc="T T T" +C 7.09380800 9.52682000 11.26490260 0.12149257 0.59859243 -0.35132444 +C 7.94226320 10.56065040 12.01249720 -0.37473067 -0.51099374 0.33611555 +C 5.87488680 10.17206000 10.59396020 0.37715454 -0.21607039 -0.18376856 +C 12.40385240 9.48301680 9.21546040 -0.61840697 0.07374914 -0.21754946 +C 12.26325120 10.36229400 7.97201980 0.09718098 -0.52887592 -0.09122303 +C 11.51274440 9.96843660 10.35778920 0.04035701 0.03311526 -0.04942149 +H 7.72284180 9.03338360 10.50523600 0.02366638 -0.05801111 -0.04353143 +H 6.78026780 8.75790900 11.96481540 -0.13391026 -0.33245997 0.34456988 +H 8.35753760 11.28916220 11.31546940 0.20753951 0.35390746 -0.36839360 +H 7.30897000 11.11175960 12.72290160 -0.05299672 0.06008904 0.03860607 +H 6.17265720 10.96977040 9.89858160 0.03356263 0.04761706 -0.04220283 +H 5.30260260 9.43425020 10.02103480 -0.08727008 -0.07966896 -0.06463093 +H 5.20978740 10.61081280 11.33440060 -0.26427877 0.17197095 0.28589139 +H 9.60963140 9.55085580 12.22674080 0.21096090 -0.12723296 -0.19208641 +H 12.14120620 8.44755800 8.94548600 0.03023362 -0.00289238 -0.02658799 +H 13.44386020 9.47555840 9.53274540 0.50497094 -0.00498211 0.15972015 +H 11.21994760 10.37014080 7.62663360 -0.07747618 -0.00709621 -0.01498729 +H 12.53752660 11.39564220 8.20833120 0.10271981 0.37642505 0.07668603 +H 10.45172460 9.94553680 10.07152820 -0.09130488 -0.02815116 -0.06613228 +H 11.64243620 9.34563220 11.24898040 0.02437277 -0.11595627 0.14772930 +H 11.74567980 11.00076740 10.64736140 0.04214314 0.11926205 0.02809849 +H 13.95828660 9.90646640 7.08610060 0.46181789 0.01905844 0.11808463 +O 8.96772520 9.97218860 12.81553920 -0.05971083 0.11465249 0.24650276 +O 13.02297940 9.87161460 6.85482900 -0.51808736 0.04395179 -0.07016453 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=0.1 energy=-127.07752536 stress="0.0002593732330162835 1.2976440755713218e-05 3.7708732742481924e-05 1.2976440755713218e-05 0.0002483694024952783 4.0583290977953085e-05 3.7708732742481924e-05 4.0583290977953085e-05 0.00023481855565471004" free_energy=-127.07752536 pbc="T T T" +C 7.40268640 9.47850320 10.93267200 -0.16099461 0.20954284 0.21059079 +C 8.48929220 10.43549920 11.40360660 0.04328658 -0.06102355 -0.13302921 +C 6.04820500 10.17206780 10.75114520 0.19713110 -0.19263328 -0.33705435 +C 12.73717400 10.23818880 9.09988920 0.07599653 0.09648031 0.15895080 +C 11.37126060 9.78087900 8.60425860 0.30283267 -0.38618399 -0.03776483 +C 12.65365920 11.08890200 10.37351800 -0.36471731 -0.23050077 -0.26195850 +H 7.72874260 9.00039240 10.00420180 0.04280668 -0.10542046 -0.21617810 +H 7.30103500 8.67639200 11.68153400 -0.01427294 -0.09414210 0.07078195 +H 8.71788720 11.17739820 10.62484840 -0.00326291 0.04973775 -0.06845250 +H 8.14917180 10.99222380 12.28956940 -0.10410054 0.11386101 0.20390426 +H 6.10062360 10.94767360 9.97197960 0.00299753 0.03798499 0.01026148 +H 5.28021080 9.45083860 10.44128180 -0.05097817 -0.01210336 0.00010799 +H 5.71177200 10.64509420 11.67608380 -0.07181193 0.12013158 0.23900810 +H 9.57368440 9.08902320 12.33511540 -0.00007593 -0.01559630 0.02528785 +H 13.37074200 9.35459360 9.27475520 -0.00867252 -0.05744970 -0.00992756 +H 13.23066480 10.81880000 8.30378800 0.04877329 0.06414465 -0.11234226 +H 10.89670760 9.13363640 9.35160220 -0.07822276 -0.03242075 0.08160761 +H 10.71591240 10.64630580 8.45886560 -0.24690544 0.32721767 -0.06866045 +H 12.17613820 10.52700920 11.18412040 -0.02804943 -0.05441537 0.11084934 +H 13.63604880 11.41772280 10.70421460 0.35172734 0.10098701 0.09539358 +H 12.03536620 11.98031840 10.20516140 -0.03726435 0.13791711 -0.01830290 +H 11.87898100 9.52193520 6.72325860 0.13696391 0.15886731 -0.22008547 +O 9.73461620 9.78333100 11.67197720 0.13577040 -0.06906332 0.00256837 +O 11.44296620 8.98892480 7.40323500 -0.16895719 -0.10591928 0.27444399 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=0.1 energy=-127.05661121 stress="0.00023501764731280743 3.9020360919249784e-05 5.720355596890258e-06 3.9020360919249784e-05 0.0001879658809711175 -2.672382647714641e-05 5.720355596890258e-06 -2.672382647714641e-05 0.00026342512087666086" free_energy=-127.05661121 pbc="T T T" +C 7.33914360 9.50871600 11.00248780 -0.31074030 -0.18441114 -0.07062075 +C 8.37002760 10.49330760 11.52235280 -0.06928589 0.06020557 -0.17309630 +C 5.98558880 10.16744260 10.71045320 0.31356369 0.07482984 0.08534096 +C 12.09310200 9.54926780 9.42875360 -0.06434003 0.03693276 -0.03649708 +C 12.10792180 10.39849380 8.16532820 -0.01536284 0.07053221 -0.01088890 +C 12.70078780 10.28128260 10.62256140 -0.15438634 -0.24166254 0.02068935 +H 7.72813520 9.02104460 10.09558960 0.05125385 -0.01243547 -0.03655998 +H 7.19694260 8.70416580 11.74873800 0.02753780 0.03191134 0.01015350 +H 8.60066260 11.24185260 10.74964300 0.01035195 0.05392646 -0.04140452 +H 7.96492840 11.03700780 12.38789760 -0.10905479 0.14955253 0.22812830 +H 6.08464000 10.95442520 9.95127600 0.00241309 0.06554708 -0.08479785 +H 5.25358500 9.44337880 10.34788280 -0.13449190 -0.17448483 -0.08938128 +H 5.57425080 10.63300860 11.61458680 -0.06898595 0.06361904 0.11383517 +H 9.47335880 9.23046040 12.53556860 -0.06784599 -0.23142419 0.24216166 +H 11.05559620 9.25775200 9.65462300 -0.00733868 0.01162315 0.02820684 +H 12.65099240 8.61957200 9.23645940 0.08365404 -0.12798502 -0.02270995 +H 11.50417020 11.30656920 8.31318100 -0.01703007 0.05455478 0.02885594 +H 13.14034440 10.72928120 7.94090660 0.06531151 0.01468277 0.00143465 +H 12.13324460 11.18697220 10.84974900 -0.10787868 0.22061228 0.05169637 +H 12.66670520 9.65451460 11.52319260 0.02534361 -0.02122859 0.03496367 +H 13.74176260 10.56180180 10.43957380 0.23789685 0.06375604 -0.04950840 +H 12.00833000 8.93090920 6.86839840 0.17926664 -0.30875917 -0.05672165 +O 9.61932380 9.89123420 11.84517540 0.34094690 0.09356357 -0.18682094 +O 11.52973420 9.75638240 7.02219880 -0.21079845 0.23654151 0.01354122 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=0.1 energy=-127.06808105 stress="0.00020200762874594556 2.594796320223524e-05 2.8786127197993378e-05 2.594796320223524e-05 0.00022096865314588418 6.891836927745538e-05 2.8786127197993378e-05 6.891836927745538e-05 0.00022998425093483929" free_energy=-127.06808105 pbc="T T T" +C 7.40018820 9.48303960 11.00123000 -0.08021535 -0.02873495 -0.01236748 +C 8.47180140 10.43748760 11.51506560 -0.37372223 0.11538095 -0.10358133 +C 6.05770200 10.16843720 10.74889180 0.08590380 0.06008958 0.01770336 +C 11.66271320 10.50209480 9.21687000 0.05387871 -0.08276562 0.11084739 +C 12.45146020 9.61902600 8.26695520 -0.01172426 -0.04985507 -0.24531769 +C 12.53921560 11.16147740 10.27878620 -0.01047053 -0.21045951 -0.08036478 +H 7.76305320 9.00002000 10.08295160 0.04900696 -0.04865840 -0.09021009 +H 7.26587520 8.67468360 11.73959880 -0.01519211 -0.04529153 0.07576561 +H 8.73532540 11.16621720 10.73691140 0.02707267 0.09239878 -0.09658989 +H 8.07688960 11.01220660 12.37143580 -0.03980514 0.06861556 0.12847474 +H 6.14309440 10.95263960 9.98194540 0.01267940 0.02169277 -0.01896040 +H 5.29931280 9.45342860 10.40873640 -0.04686619 -0.06754225 -0.04144954 +H 5.67874380 10.64131700 11.66635980 -0.02963075 0.03739994 0.04252993 +H 9.50678820 9.14361820 12.55158760 -0.04452516 -0.18426577 0.20343165 +H 11.12943680 11.25845080 8.63278880 -0.13460669 0.19350795 -0.14205246 +H 10.90011840 9.88828620 9.71916660 -0.07085270 -0.05641711 0.06466592 +H 13.16096380 10.21404600 7.67070380 0.00527217 0.03047216 -0.00413432 +H 13.04705460 8.88684900 8.83744480 0.08663297 -0.11812442 0.11605660 +H 13.28917280 11.81918360 9.82945400 0.16202006 0.15309297 -0.10129428 +H 11.93887840 11.75254680 10.97308880 -0.13061384 0.12200259 0.14470995 +H 13.07201920 10.40368740 10.87008160 0.03531643 -0.04471067 0.05649995 +H 10.97228600 8.42640360 7.78259380 -0.27126403 -0.21382775 0.19505881 +O 9.68716100 9.78980220 11.85368420 0.43843529 -0.03436320 -0.08274909 +O 11.62850920 8.94341940 7.29753280 0.30327050 0.29036300 -0.13667258 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=0.1 energy=-127.067673 stress="0.00028128380738384073 3.959002345716915e-05 3.360469707335777e-05 3.959002345716915e-05 0.00021070107104136817 4.798382962398549e-05 3.360469707335777e-05 4.798382962398549e-05 0.00015278505928876428" free_energy=-127.067673 pbc="T T T" +C 7.42748920 9.59166140 11.12833560 0.08678074 0.34298186 -0.31591482 +C 8.36772020 10.67972760 11.63842280 0.05533228 -0.07007933 -0.05355653 +C 6.06772500 10.15915320 10.72996820 -0.08847709 -0.14770800 0.07091899 +C 11.39341180 9.61288920 8.37946460 -0.25545584 -0.17026751 0.08571527 +C 12.62732100 10.20687200 9.03946680 -0.36452793 0.34180494 -0.09786225 +C 10.80587160 8.45458960 9.19779060 0.12947637 -0.02918743 -0.50894068 +H 7.90056440 9.09106580 10.26941080 0.02023549 -0.03026185 -0.01265073 +H 7.30420500 8.83426020 11.90352080 -0.05983561 -0.29714112 0.31675094 +H 8.58700200 11.40308100 10.83906880 -0.00844879 0.02207748 -0.05001022 +H 7.88818560 11.23994760 12.45907880 -0.07528411 0.07263748 0.10929894 +H 6.16179660 10.91910940 9.94808320 0.05375052 0.14566846 -0.15891137 +H 5.40057300 9.37565880 10.34577980 -0.01251993 -0.04086898 -0.00652573 +H 5.56319120 10.62982040 11.58484320 -0.03186575 0.03863853 0.08093674 +H 9.51005760 9.59013100 12.80056020 -0.04539420 -0.28105105 0.35450799 +H 10.63566820 10.40161480 8.24151000 0.03300700 0.05216953 0.03152447 +H 11.65581600 9.26164140 7.36818760 0.05146296 -0.05317819 -0.08965484 +H 12.35235880 10.65776240 10.00194400 -0.00786836 0.00321344 0.12958146 +H 13.35947380 9.42123300 9.23749400 0.34768848 -0.36385271 0.09773423 +H 10.52981200 8.78354320 10.19668460 -0.10570173 0.12518997 0.37054058 +H 9.91150820 8.03612600 8.71200780 -0.01305768 0.02587987 0.00383221 +H 11.53431840 7.63754080 9.28919700 0.06797533 -0.08414913 0.04853246 +H 13.48080900 10.92122840 7.42186220 0.06149573 -0.09851649 -0.21906551 +O 9.64777180 10.18298220 12.05214560 0.10730770 0.26072732 -0.32833325 +O 13.21300920 11.27126060 8.28439000 0.05392440 0.23527289 0.14155164 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=0.1 energy=-127.09061569 stress="0.00022743577410214077 3.228010528213545e-05 4.3200549241218844e-05 3.228010528213545e-05 0.00022901250413752137 2.43480334774337e-05 4.3200549241218844e-05 2.43480334774337e-05 0.00023367126641322665" free_energy=-127.09061569 pbc="T T T" +C 7.41546300 9.49652140 10.93084300 -0.16151842 0.35497472 0.37857824 +C 8.47773260 10.50148780 11.37252280 -0.10692675 -0.41285602 0.13853128 +C 6.04390720 10.15933600 10.76751520 0.19249707 -0.18441037 -0.27385149 +C 12.50369180 10.04117180 9.47041480 -0.13773024 -0.09469932 -0.04765798 +C 11.64780180 9.95364840 8.20781320 0.19368846 0.10244608 0.25926681 +C 13.30310440 8.76592860 9.72410180 -0.15741589 -0.03488841 -0.25623113 +H 7.73643800 9.02674260 9.99910480 0.08450814 -0.12311171 -0.27486177 +H 7.35103640 8.69863300 11.68975620 0.00448941 -0.06844896 0.02231759 +H 8.58034520 11.29115040 10.62801640 0.03385850 0.30047198 -0.28043192 +H 8.18146100 10.98770540 12.31840640 -0.07420716 0.03652584 0.09244387 +H 6.07286460 10.93392060 9.98810500 -0.01189747 0.04208107 -0.04429543 +H 5.28333380 9.42506600 10.47775600 -0.08169803 -0.05450847 -0.03568707 +H 5.71193500 10.63299000 11.69244240 -0.07258967 0.12556284 0.28766852 +H 9.74192460 9.20235700 12.14584360 -0.02606582 -0.03686554 0.04181162 +H 13.16820000 10.90929220 9.39322380 0.13686567 0.15430852 -0.04051235 +H 11.83047480 10.22839700 10.32097340 -0.02328633 -0.00741519 0.05548816 +H 12.27901420 9.91095440 7.31505220 0.14972412 -0.04735175 -0.20954710 +H 11.04631040 9.03382940 8.23165400 -0.15646351 -0.26097338 0.02734575 +H 14.00895000 8.56030100 8.90500020 0.03977982 -0.00541002 -0.01230918 +H 13.87326740 8.83065020 10.65147180 0.17258973 0.01617966 0.23242595 +H 12.63236500 7.89645660 9.80375140 -0.00586911 -0.03828593 0.01991820 +H 10.28159200 11.20540460 8.83128260 0.06670634 -0.02628132 -0.06579147 +O 9.78011660 9.92179880 11.49272260 0.16235932 0.03679974 -0.06153398 +O 10.81123080 11.09389100 8.01855460 -0.22139814 0.22615594 0.04691489 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=0.1 energy=-127.23192968 stress="0.00022063470744161293 1.3088638123760095e-05 7.164014785254318e-05 1.3088638123760095e-05 0.000251529778158151 6.249781622078704e-05 7.164014785254318e-05 6.249781622078704e-05 0.00017839756010001068" free_energy=-127.23192968 pbc="T T T" +C 7.51860500 9.51112020 11.06108980 0.04422311 0.24620783 -0.08596927 +C 8.53540100 10.51202820 11.60599860 -0.30164863 0.04657610 -0.11265879 +C 6.19095620 10.18709340 10.70059500 0.35004006 -0.30443992 -0.37575018 +C 12.64073400 9.86535040 8.18774900 -0.05292177 0.13491693 -0.10067061 +C 11.48071960 10.04172120 9.14620620 -0.10326136 0.03746383 0.22130232 +C 12.25498340 9.05055920 6.95879960 -0.10992733 0.02529259 0.02873070 +H 7.95374340 9.00666480 10.18387040 -0.01399780 -0.00675122 -0.02811954 +H 7.34314960 8.73560300 11.81619540 -0.03784264 -0.19200439 0.18409568 +H 8.77847340 11.26025260 10.83776620 0.03585302 0.03936508 -0.03874885 +H 8.10367300 11.05695120 12.46435020 -0.01702917 0.03652454 0.08139333 +H 6.33472340 10.93265280 9.90760880 0.00589493 0.09164214 -0.05503754 +H 5.46536160 9.45325000 10.32972280 -0.06853239 -0.05468678 -0.00941871 +H 5.75323600 10.68926180 11.55773840 -0.19355856 0.21822706 0.39060007 +H 9.64275800 9.25458500 12.64928860 -0.03245677 -0.21446332 0.22400636 +H 13.01034300 10.85878460 7.88946600 0.01129275 0.05513534 -0.01095920 +H 13.46081320 9.38127080 8.72518380 0.21464384 -0.13708525 0.13793449 +H 10.65642520 10.57994580 8.63610140 -0.06021914 0.04358770 -0.05865657 +H 11.08132860 9.05223420 9.43587500 -0.00928196 -0.08793308 0.00240471 +H 11.43031420 9.51909500 6.40384080 -0.07717226 0.06134340 -0.03380258 +H 13.09208120 8.94226480 6.26485840 0.19468876 -0.00449446 -0.12498509 +H 11.92755620 8.04047420 7.23640020 -0.04320934 -0.12696652 0.04788487 +H 11.29298820 10.53663040 11.02385700 -0.47671662 -0.18686416 0.51068177 +O 9.78658320 9.92344580 11.96641200 0.22144258 0.11065873 -0.14066233 +O 11.90213680 10.76106200 10.30919860 0.51969671 0.16874784 -0.65359505 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=0.1 energy=-143.79701802 stress="0.00021773180651320115 1.6210179116851585e-05 3.716643922207956e-06 1.6210179116851585e-05 0.00022849975792132096 4.115377115356795e-05 3.716643922207956e-06 4.115377115356795e-05 0.0002975312483101738" free_energy=-143.79701802 pbc="T T T" +C 7.75336700 9.99921380 8.10045660 -0.30843792 -0.06528934 0.11431127 +C 8.82167060 11.01715680 7.76872400 0.08907810 0.23831155 -0.08045966 +C 6.40607260 10.64423820 8.43956200 0.18737532 -0.06548191 0.10113799 +C 11.81156000 9.55123320 11.35019100 -0.42671121 -0.38150901 -0.02180439 +C 10.42950240 10.18246460 11.51574940 0.14879726 0.04447551 0.16626674 +C 12.04868440 9.04185560 9.93536000 0.11147076 0.02147695 -0.11498876 +C 10.22028660 10.81220000 12.89467780 -0.02606129 0.21915393 -0.44546279 +H 7.64062180 9.31635260 7.24946500 -0.00884198 -0.10249486 -0.15089732 +H 8.09407080 9.38442460 8.94872220 0.03858766 -0.05670485 0.10422975 +H 8.50287060 11.65424020 6.92945520 -0.05484497 0.02061781 -0.03242537 +H 8.99098720 11.68884520 8.63121960 -0.01758333 0.05801909 0.10977105 +H 6.01368120 11.20960480 7.58771280 -0.06204229 0.10279328 -0.14226194 +H 5.65811500 9.89118000 8.71425760 -0.05598555 -0.07776101 0.00900974 +H 6.50005140 11.33835780 9.28664380 0.00472896 0.05695410 0.05451311 +H 10.35698120 9.82247280 8.03201500 0.01945112 -0.05876392 0.07881116 +H 12.57213320 10.30284160 11.59817460 0.25306466 0.22876399 0.09248836 +H 10.30193960 10.93584100 10.72500080 -0.01282399 0.10521254 -0.06109489 +H 9.67184000 9.40497420 11.33750660 -0.04587956 -0.11616370 -0.03193523 +H 11.26477280 8.32891840 9.63726500 -0.05179089 -0.01851323 0.03492622 +H 12.07490620 9.87824700 9.21863700 0.00883772 0.02020252 -0.00312638 +H 13.01503720 8.52046340 9.85438540 0.02387869 -0.00013751 0.00250777 +H 10.93731620 11.62608400 13.06260540 0.09186810 0.08735046 0.03342280 +H 10.35813700 10.07577600 13.67820720 0.04883579 -0.32255549 0.33684927 +H 9.21457420 11.23694300 12.98867260 -0.12928594 0.03384169 0.01333662 +H 12.75808520 8.07972000 12.25794660 0.60908300 -0.27598471 -0.02607180 +O 10.05099780 10.43410480 7.34081680 0.16245408 -0.06060389 -0.14321658 +O 11.87968780 8.46489560 12.30248940 -0.59722231 0.36479003 0.00216329 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=0.1 energy=-143.78080352 stress="0.0002938253647496989 5.129328373232995e-05 -4.329285491968153e-06 5.129328373232995e-05 0.00022254877232072017 5.204830660826979e-05 -4.329285491968153e-06 5.204830660826979e-05 0.00021812366093914234" free_energy=-143.78080352 pbc="T T T" +C 7.87876940 10.05890860 7.68551320 -0.17414266 0.60211025 -0.28247505 +C 9.04009180 11.05375880 7.72092480 -0.03983783 -0.32313530 0.27374918 +C 6.54214640 10.73767540 8.01408260 0.13449401 -0.37565981 -0.30762981 +C 10.86079740 9.11820700 11.83280100 0.06694220 0.17171785 -0.07517268 +C 12.07155980 9.79137120 11.18812780 0.11366187 -0.47756503 0.19309474 +C 9.76300900 8.82580420 10.82523720 -0.08485565 -0.14520233 -0.07083870 +C 13.21259300 10.04483300 12.16775980 -0.08539645 0.09596862 0.02179145 +H 7.84786860 9.60207980 6.68555540 -0.03154035 -0.05515542 -0.05196626 +H 8.06985900 9.25440420 8.39452800 0.09611680 -0.31149936 0.29400766 +H 8.91664220 11.82218800 6.95209400 -0.05213327 0.14160534 -0.17799876 +H 9.05795620 11.57233680 8.69886380 -0.01513740 0.05512660 0.05962930 +H 6.30643720 11.52427980 7.28996300 -0.00868343 0.16566733 -0.12585476 +H 5.71753340 10.01388760 7.98295420 -0.06329442 -0.03516678 0.04603477 +H 6.56052760 11.19061400 9.00482220 -0.00343896 0.13865409 0.33967109 +H 10.50508260 9.82602040 8.17951960 -0.01833842 -0.01136777 0.03515243 +H 11.18790380 8.17157020 12.29927680 0.07836197 -0.12396023 0.06914371 +H 12.41965260 9.14118820 10.36798940 0.00647324 -0.00270168 -0.02952634 +H 11.74567080 10.72716360 10.73422340 -0.15157903 0.37469265 -0.16966277 +H 9.41347580 9.75703620 10.36758340 -0.04226755 0.18698749 -0.06269218 +H 10.11608060 8.14984820 10.03190960 0.04092660 -0.04367613 -0.02987464 +H 8.89342740 8.34334380 11.29477460 -0.03544665 -0.03797489 0.05961464 +H 13.56524760 9.11244640 12.62182020 0.04101707 -0.19187549 0.05625050 +H 12.89185500 10.70586480 12.98173340 -0.04283392 0.04947086 0.03721102 +H 14.06654120 10.51185820 11.66873420 0.14654361 0.08850360 -0.10173659 +H 9.62659440 9.60950620 13.29455420 -0.09593665 -0.05510832 0.05442552 +O 10.30534060 10.44452560 7.45518160 0.16337331 0.00199455 -0.10461760 +O 10.39101100 10.01490900 12.85426180 0.05695194 0.11754929 0.05027012 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=0.1 energy=-143.9818825 stress="0.00030362498970750183 4.171658675597621e-05 6.435214361605045e-06 4.171658675597621e-05 0.00023795298536414644 2.9380306383759214e-05 6.435214361605045e-06 2.9380306383759214e-05 0.00021583890659153976" free_energy=-143.9818825 pbc="T T T" +C 7.79492160 9.88421260 7.78677320 0.15257422 0.02024600 0.03786338 +C 9.02190120 10.79888760 7.74195820 0.00439286 -0.17624418 0.10887036 +C 6.51064660 10.65306620 8.06158400 -0.10564651 0.05971649 0.10522806 +C 10.71469340 9.99620860 11.41315040 -0.11019598 -0.47679432 0.03639266 +C 11.41314640 9.48768400 12.67624940 0.00368642 0.08551210 -0.08092416 +C 9.23799840 9.63438040 11.38266300 0.26181158 -0.00009068 0.43390324 +C 12.87774500 9.89743540 12.78861360 -0.08032047 0.05124387 -0.00556582 +H 7.72784200 9.34409440 6.83265580 -0.00167326 -0.06980947 -0.09591543 +H 7.95177340 9.11930300 8.56329620 0.01314286 -0.05175236 0.04227598 +H 8.93957700 11.47669500 6.88406540 -0.00797108 0.14841362 -0.16975087 +H 9.03986580 11.43652680 8.64808260 0.01281296 0.04146499 0.05171502 +H 6.32458340 11.41767320 7.29557960 -0.00755866 0.07771022 -0.09063904 +H 5.63503820 9.99078000 8.08384860 -0.03913983 -0.04888464 -0.01480568 +H 6.55130780 11.17124240 9.03382000 0.02145365 0.00110070 0.00405401 +H 10.53078700 9.77468960 8.46972940 0.09983852 -0.11019733 0.28915957 +H 10.82746100 11.08547220 11.35988080 0.02953650 0.38177996 -0.01970606 +H 10.86026320 9.88161580 13.53981820 -0.07873261 0.05343131 0.12571751 +H 11.31814960 8.39306820 12.71319440 -0.02494912 -0.11490027 -0.02197422 +H 9.11526900 8.54579580 11.36516360 -0.00307776 -0.14434810 -0.00120435 +H 8.73432340 10.02602960 12.27749620 -0.02559535 0.01329937 0.00271851 +H 8.75412920 10.05003140 10.50676280 -0.21879651 0.17881780 -0.35709065 +H 12.99601540 10.98719800 12.73275120 -0.00700701 0.14120350 -0.01942579 +H 13.49563160 9.45164940 12.00235980 0.11621614 -0.10003381 -0.18737762 +H 13.30701940 9.57394480 13.74062960 0.07258015 -0.07763976 0.17701296 +H 12.22867600 9.65670240 10.17583740 0.20178942 0.04838118 -0.01794197 +O 10.25303140 10.09577740 7.59047720 -0.10982787 0.11373611 -0.27195942 +O 11.29130560 9.41078300 10.21891740 -0.16934326 -0.04536228 -0.06063018 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=0.1 energy=-143.80835706 stress="0.000282442493620988 -1.5369291799866965e-05 -6.247378016914326e-05 -1.5369291799866965e-05 0.0002555760611433334 7.90812750324212e-05 -6.247378016914326e-05 7.90812750324212e-05 0.00019825500876513602" free_energy=-143.80835706 pbc="T T T" +C 7.93455320 9.95327240 8.14658760 -0.02721890 0.14121661 0.19547848 +C 9.01213580 10.98595660 7.85537980 0.16803693 0.06124254 -0.13531267 +C 6.58093580 10.59979380 8.45346280 0.12938596 -0.27171314 -0.35190276 +C 10.65884560 9.69874240 11.80971580 -0.08164291 0.23507484 -0.10014334 +C 11.68161860 10.05405780 10.73195320 -0.00423366 -0.38119471 0.15363593 +C 10.16771480 10.92439940 12.58016860 0.37977052 -0.06222697 -0.30689417 +C 12.13433980 8.84368200 9.90760420 -0.25199573 0.44198555 -0.20888952 +H 7.85807120 9.28232020 7.28559880 -0.06009873 -0.14909777 -0.19411475 +H 8.25492560 9.33400000 9.00095460 0.02662394 -0.05700433 0.06582827 +H 8.69485200 11.64954160 7.03541400 -0.02231919 -0.01483715 -0.03072530 +H 9.16775740 11.63059680 8.73977240 0.01346823 0.05996505 0.12797062 +H 6.20824120 11.15164860 7.58052180 -0.02435818 0.09709958 -0.06320178 +H 5.83142240 9.84161240 8.69879580 -0.12584937 -0.11399438 0.07592785 +H 6.64205600 11.29519040 9.28909980 0.04415262 0.24003993 0.30497252 +H 10.59092620 9.84155200 8.11009260 0.17674392 -0.30439169 0.35622947 +H 9.79117440 9.22300480 11.31165100 -0.11008942 -0.07786077 -0.05210521 +H 11.24922560 10.82699660 10.08861640 -0.11329578 0.15418627 -0.16910355 +H 12.54815520 10.51048360 11.22344280 0.19188653 0.10457692 0.11434873 +H 11.01508320 11.42707260 13.06280920 0.08494514 0.06068348 0.06540330 +H 9.68112620 11.63906360 11.90627080 -0.09152676 0.08852115 -0.09253969 +H 9.45189820 10.64522960 13.35008400 -0.30505956 -0.11640964 0.29684958 +H 11.27351060 8.34596060 9.43250540 -0.05505085 -0.07234548 -0.01876032 +H 12.62676660 8.10269040 10.52969340 0.17669317 -0.25522726 0.25035172 +H 12.82614680 9.14833540 9.11076340 0.05669394 -0.00714253 -0.03030728 +H 10.66268180 8.53394160 13.39748280 -0.07293487 -0.03402537 0.09174072 +O 10.25679780 10.42286580 7.41702400 -0.26752391 0.30388304 -0.35390063 +O 11.28275420 8.74667200 12.68145640 0.16479693 -0.07100376 0.00916380 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=0.1 energy=-143.78867155 stress="0.0003047368396601684 1.6845527296811746e-05 -7.884804856091431e-06 1.6845527296811746e-05 0.00025370373947726006 6.011976379477076e-05 -7.884804856091431e-06 6.011976379477076e-05 0.00016516343239852624" free_energy=-143.78867155 pbc="T T T" +C 7.99718360 9.90983540 8.12901000 -0.11693827 0.38564861 -0.39375302 +C 9.15856620 10.87272740 7.88641780 -0.07101347 -0.15721561 0.11928734 +C 6.66991440 10.64289340 8.34936180 0.30214679 -0.23818508 0.10893856 +C 11.06242420 9.49029000 11.03475420 0.18197660 0.44858608 0.24336165 +C 10.52370040 9.72002820 12.44823140 0.11536276 -0.02097178 -0.12960751 +C 10.85164680 8.07398480 10.54930680 -0.13354714 -0.20996195 -0.22943351 +C 10.61610480 11.17181900 12.90875620 0.03982418 -0.10019635 -0.10742707 +H 7.91740720 9.23903040 7.25951120 0.00252260 -0.05853848 -0.01715932 +H 8.22820300 9.28492620 8.99645040 0.06539449 -0.18956027 0.27371859 +H 8.95466940 11.52242800 7.02414980 -0.03812129 0.03473090 -0.06995327 +H 9.28531620 11.52898640 8.76900500 0.01018548 0.06225023 0.05970236 +H 6.38070000 11.21856040 7.47042260 -0.05843036 0.18390972 -0.28969730 +H 5.86463580 9.93803700 8.56397960 -0.20190569 -0.16178223 0.04504323 +H 6.73614760 11.33348060 9.19434540 0.01278784 0.17216337 0.19819949 +H 10.49103280 9.47543440 8.21183140 0.02841643 -0.21214015 0.19013856 +H 10.54698780 10.20469960 10.36540760 -0.07005259 0.03528006 -0.09723989 +H 9.48059720 9.37780680 12.47021580 -0.15585541 -0.04201733 0.00476079 +H 11.08357100 9.06365720 13.13083360 0.06491690 -0.05948212 0.08662876 +H 11.32217340 7.36081180 11.23268620 0.09514850 -0.13253727 0.13307990 +H 9.77977920 7.82842220 10.47837840 0.00395963 0.01310542 0.00780131 +H 11.29965080 7.91306200 9.55390260 0.00037729 0.01156377 -0.00308149 +H 10.04565620 11.83068880 12.24088740 -0.07961776 0.08376594 -0.06035525 +H 11.65643960 11.51271360 12.90098720 0.11792145 0.04000365 0.00500631 +H 10.22199340 11.29686680 13.92244320 -0.06731736 0.00489682 0.13760782 +H 12.78652880 9.87564740 10.15781740 0.24541385 0.04055115 -0.73301419 +O 10.38555120 10.20148560 7.57979500 0.06546016 0.17546742 -0.23815097 +O 12.46846880 9.82943460 11.06074140 -0.35901563 -0.10933452 0.75559811 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=0.1 energy=-143.98907549 stress="0.0002937705206090098 3.06348871671165e-05 -3.441106260336713e-05 3.06348871671165e-05 0.0002912996507007825 -6.925643437774973e-05 -3.441106260336713e-05 -6.925643437774973e-05 0.00018071462049884884" free_energy=-143.98907549 pbc="T T T" +C 7.96049620 9.83383580 8.23557480 -0.01565321 0.56740801 0.24355987 +C 9.11178220 10.80451020 7.94782180 -0.15847382 -0.41643478 -0.27046675 +C 6.61723620 10.56319160 8.32795400 0.19670587 -0.15292767 0.05335465 +C 11.55804080 10.09541720 11.38039660 -0.14090106 0.17850653 0.13043003 +C 10.36378920 9.61743640 12.20271100 0.17472507 -0.07247499 -0.11565365 +C 11.44227700 11.56053580 10.96990880 0.09018705 -0.13279416 -0.00118081 +C 10.54332280 8.21724720 12.77385780 -0.13757248 -0.05759738 0.07542869 +H 7.93474520 9.06976840 7.45919280 0.01687304 -0.23875721 -0.29107266 +H 8.16876120 9.31705140 9.18167200 0.03337361 -0.12733900 0.16925313 +H 8.93212860 11.30310680 6.98442760 -0.02886654 0.09686883 -0.08537671 +H 9.13662880 11.59265040 8.71519180 -0.01223270 0.20603817 0.23400868 +H 6.39464420 11.09644700 7.39974600 -0.05807547 0.12092374 -0.22777780 +H 5.79593980 9.86590400 8.51412640 -0.16365802 -0.12794254 0.03904968 +H 6.61452640 11.30182660 9.13921600 0.02370514 0.08871840 0.10984323 +H 10.63474880 9.78892540 8.69211100 -0.02439677 0.02342267 -0.03233296 +H 12.47505600 9.95794620 11.97868640 0.11414936 -0.03341762 0.08436388 +H 10.19998060 10.33642620 13.01187820 -0.03428609 0.17319664 0.16948618 +H 9.47215660 9.66010960 11.56041700 -0.11711178 0.00821844 -0.08799632 +H 10.50699420 11.73523220 10.42839240 -0.14614211 0.03532656 -0.07969103 +H 11.45879940 12.21368420 11.85073600 0.01010698 0.05981402 0.10517577 +H 12.27087080 11.85361560 10.31108800 0.05885346 0.02521578 -0.02809190 +H 11.41434620 8.16816300 13.43921720 0.11497706 0.02006854 0.09083576 +H 10.69522020 7.48277280 11.97747680 0.01231064 -0.09657838 -0.13521770 +H 9.66529920 7.90488100 13.35843540 -0.00698102 0.01904546 -0.01107182 +H 12.50348340 9.36433680 9.79837400 -0.02577895 -0.00081294 0.01225759 +O 10.37094080 10.16174980 7.81833680 0.19094350 -0.05119671 0.05194951 +O 11.63654380 9.23270060 10.22424820 0.03321922 -0.11449841 -0.20306656 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=0.1 energy=-143.85594812 stress="0.0002890163506248062 4.138073114991243e-05 -1.6680695282306294e-05 4.138073114991243e-05 0.00020618755492453136 5.456177481628123e-05 -1.6680695282306294e-05 5.456177481628123e-05 0.0001821868302224074" free_energy=-143.85594812 pbc="T T T" +C 7.98761260 9.93042140 8.20918880 0.08174489 -0.00916253 -0.06814273 +C 9.08560460 10.95454220 7.93865780 -0.31663261 0.02529389 -0.01895357 +C 6.60249860 10.56811460 8.30899400 0.31749679 0.03272816 -0.02579733 +C 11.52628240 9.75782680 11.08362300 -0.31162308 0.01771158 0.14736352 +C 11.17501600 8.98492900 12.35520880 -0.08914957 0.31451013 -0.09452371 +C 12.92870340 10.33610500 11.09620940 0.01513188 -0.26018829 -0.32265793 +C 9.80138200 8.32740600 12.31493240 0.05367151 -0.12964074 -0.12826788 +H 8.00717300 9.16721960 7.41408800 -0.00614785 -0.01522740 -0.01683570 +H 8.22605300 9.41648460 9.15480820 0.00772603 -0.05248036 0.08815723 +H 8.92018580 11.44440620 6.96579300 0.05361934 -0.01198355 -0.03692473 +H 9.03076320 11.74543420 8.70947200 0.01914456 0.07268459 0.08601399 +H 6.34963440 11.10277780 7.38903040 -0.08120986 0.09653844 -0.21780094 +H 5.82874640 9.82153000 8.48658980 -0.20086512 -0.21294500 0.04842908 +H 6.56648600 11.29235560 9.12850900 -0.02605821 0.13163418 0.17582410 +H 10.43712720 9.68945200 8.54802040 0.01722672 -0.53460695 0.51516524 +H 11.43381600 9.04916080 10.23544200 0.04536547 -0.09747373 -0.13097575 +H 11.95149020 8.23098660 12.51130980 0.20552812 -0.19970647 0.05271980 +H 11.23527200 9.68752940 13.20285320 0.00720128 0.01662573 0.03672426 +H 13.05014940 11.01825980 11.93290180 0.05977808 0.28285542 0.34490299 +H 13.67835220 9.53652320 11.17446600 0.06116745 -0.04038810 0.02876686 +H 13.12546560 10.88275240 10.16330960 0.03295183 0.05592385 -0.04587973 +H 9.72104480 7.62131120 11.47215600 0.01944887 -0.00051643 -0.01187404 +H 9.00941440 9.07009560 12.20007080 -0.14367823 0.18566288 -0.03964466 +H 9.60177300 7.76359680 13.23207780 -0.00815059 -0.08119185 0.14253717 +H 10.74981060 11.28684040 10.12576220 0.13215034 0.25611416 -0.45642363 +O 10.39789260 10.38686480 7.88927260 0.08704865 0.50193058 -0.53897601 +O 10.53583640 10.79930460 10.93056900 -0.03288672 -0.34470219 0.48707408 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=0.1 energy=-143.96631713 stress="0.00024076389893106098 -3.888704228432092e-05 2.6251668794791594e-05 -3.888704228432092e-05 0.00025000474654286004 3.331613962344994e-05 2.6251668794791594e-05 3.331613962344994e-05 0.000152591379019079" free_energy=-143.96631713 pbc="T T T" +C 7.89878720 9.97407420 7.88312980 -0.13144436 0.09052686 0.08603384 +C 9.05906120 10.94999380 8.04777760 0.11278817 -0.24451906 0.22217657 +C 6.54145060 10.68134060 7.92509320 0.26741096 -0.05149038 -0.15523078 +C 11.76194620 9.48070020 11.48315200 -0.04845349 0.09250681 -0.17246662 +C 10.51495260 8.99282300 12.20279220 -0.17276388 -0.08942822 -0.00737021 +C 12.87963360 9.86245720 12.43669000 -0.26639522 0.03351445 0.03760635 +C 9.34081220 8.65546840 11.28145340 0.38686459 0.09234374 -0.02603661 +H 8.02415200 9.43620860 6.93514380 0.01704654 -0.07252317 -0.15427752 +H 7.95224820 9.21327920 8.67619040 0.02078287 -0.02352633 0.05930216 +H 9.05539440 11.66567220 7.21545680 0.02736882 0.15241300 -0.19592217 +H 8.92200260 11.53491100 8.97429780 -0.02097322 0.06549400 0.07695918 +H 6.46204800 11.43635200 7.13128140 -0.00818609 0.08646627 -0.07356795 +H 5.71773120 9.97752360 7.79065500 -0.18908937 -0.17337560 -0.03164233 +H 6.38996240 11.19113200 8.88103940 -0.02745657 0.11930894 0.21652557 +H 10.65412160 10.29206160 8.98372560 0.16224891 0.02560979 0.53169291 +H 12.10586220 8.67900980 10.80174060 0.05191912 -0.02421946 -0.04268853 +H 10.79804540 8.10112380 12.78289580 0.05195238 -0.05459130 0.03820596 +H 10.20783880 9.75436380 12.93417700 -0.01753817 0.11529954 0.07798750 +H 12.54226160 10.65621600 13.11560400 -0.01552832 0.07813363 0.06727252 +H 13.18425040 9.00289100 13.03713280 0.08104192 -0.21426641 0.14711110 +H 13.75924800 10.21648820 11.89697380 0.28284099 0.10399614 -0.16988441 +H 9.64178480 7.95059280 10.49666020 0.03155312 -0.09114222 -0.09725887 +H 8.96410660 9.55375420 10.78886600 -0.07765913 0.17880676 -0.10063819 +H 8.51812140 8.20875760 11.83613440 -0.25713816 -0.14364984 0.21467216 +H 12.17833580 11.09821660 10.41680360 0.60559724 0.33943963 -0.19196879 +O 10.33042200 10.28950240 8.06826080 -0.24877930 0.03052696 -0.61582262 +O 11.38051840 10.62792220 10.66910360 -0.61801034 -0.42165452 0.25922980 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=0.1 energy=-143.79317713 stress="0.00031171543980627284 6.64279197551002e-05 -5.660817841338458e-06 6.64279197551002e-05 0.0002559696257427751 4.161043741027232e-05 -5.660817841338458e-06 4.161043741027232e-05 0.0002130983972475652" free_energy=-143.79317713 pbc="T T T" +C 7.82705180 9.92768640 8.00203660 -0.01886716 0.29227241 0.10267304 +C 9.01175880 10.87787220 7.83208080 -0.20057910 0.03294631 -0.05344361 +C 6.51859140 10.68168320 8.25842840 0.02139150 -0.24717213 -0.35626441 +C 11.06103120 9.10779580 11.76491300 -0.10428520 -0.04363374 -0.18348152 +C 11.70407560 10.07987300 10.77447420 0.20515275 -0.26036003 0.21047715 +C 9.85584660 8.38221820 11.16553540 0.23586566 0.27664448 -0.15207006 +C 12.92779900 10.80322580 11.33241660 -0.16222864 0.04333078 -0.03125231 +H 7.74948540 9.30276140 7.10607840 -0.03741385 -0.10088736 -0.18675445 +H 8.03231920 9.24897400 8.83924660 0.04492420 -0.13690815 0.14041535 +H 8.81754160 11.56891400 6.99571180 0.00197986 0.00511451 -0.01667431 +H 9.12715140 11.49869840 8.73989060 0.01767123 0.05120511 0.07157024 +H 6.26242120 11.32632760 7.40249640 0.00175962 0.02301754 0.02662475 +H 5.68222100 9.98309160 8.40338240 -0.01519902 0.00833096 0.02136712 +H 6.58560200 11.31416120 9.14549040 0.02573526 0.17039056 0.25134224 +H 10.56944880 9.79711800 8.31055740 0.14774709 -0.19288902 0.34716770 +H 11.82096560 8.35981760 12.05984000 0.10206060 -0.05987959 0.05112300 +H 11.99752200 9.50364620 9.88023060 -0.00899609 -0.02661148 -0.02167408 +H 10.94538300 10.80597140 10.46753300 -0.21737960 0.22312181 -0.08893367 +H 9.08130880 9.11537400 10.90584100 -0.09379969 0.04498003 -0.02035749 +H 10.13389020 7.83071460 10.25540800 0.02348099 -0.04569973 -0.02436959 +H 9.42999000 7.66773380 11.87110860 -0.12837529 -0.21762251 0.21492813 +H 13.70856840 10.09338360 11.62462160 0.13203977 -0.14343480 0.04807209 +H 12.65953800 11.38966580 12.21820360 -0.02339317 0.05010855 0.07123569 +H 13.35432680 11.48207580 10.58617520 0.05882025 0.09090597 -0.08990005 +H 10.24976480 9.28689460 13.55115140 -0.18472979 -0.27035710 0.28217628 +O 10.23323960 10.21562100 7.50874620 -0.00312288 0.10442740 -0.37617806 +O 10.67406320 9.87635900 12.91650200 0.17974069 0.32865923 -0.23781918 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=0.1 energy=-77.97566739 stress="0.0002587136802639331 1.5806372200934316e-05 1.2183675474089155e-05 1.5806372200934316e-05 0.00019499120505453828 4.2587776599766995e-05 1.2183675474089155e-05 4.2587776599766995e-05 0.00013873934191413213" free_energy=-77.97566739 pbc="T T T" +C 8.39157720 9.39823620 9.94568200 -0.07363613 0.50755367 -0.24476386 +C 9.60893400 10.31700340 10.01708520 -0.02525080 -0.32429962 0.01991299 +C 7.07233760 10.18231800 9.98361220 0.18432226 -0.42731837 0.34898220 +H 8.45174380 8.80788320 9.02282920 0.02753667 -0.10740591 -0.11126027 +H 8.42915880 8.69240100 10.77980700 -0.00739338 -0.21707333 0.27728221 +H 9.64570860 10.98510180 9.15049480 -0.00384607 0.10633693 -0.13674926 +H 9.56650980 10.94251520 10.92223200 0.00225891 0.09377887 0.13538889 +H 6.98621800 10.86885720 9.14614960 0.00092247 0.28525400 -0.35125311 +H 6.21536180 9.49938440 9.94695600 -0.08668414 -0.05069270 -0.02522576 +H 6.98591920 10.76206600 10.91107440 -0.00721526 0.10097402 0.08698405 +H 10.83619680 8.93623420 10.69963620 -0.00280591 -0.24126985 0.26818654 +H 14.04498800 10.04198400 10.19974700 0.18318006 -0.14135268 -0.14451961 +H 12.53555540 10.34868220 10.30974640 -0.09704474 -0.03996678 -0.03593555 +O 10.84908600 9.57875420 9.97631580 0.00355781 0.26054993 -0.25070303 +O 13.41580040 10.61761620 10.65384700 -0.09790175 0.19493184 0.16367356 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=0.1 energy=-77.94363058 stress="0.00020604107294685598 3.196679400703436e-05 1.215875936965863e-05 3.196679400703436e-05 0.00021093595775430256 2.7208329864552222e-05 1.215875936965863e-05 2.7208329864552222e-05 0.000137607881139792" free_energy=-77.94363058 pbc="T T T" +C 8.47475460 9.44959820 9.91908400 -0.06051437 0.47240450 0.35602336 +C 9.58246140 10.49481040 9.80796760 -0.00633997 -0.18349095 -0.08285688 +C 7.09900360 10.08627320 10.16035780 0.32011196 -0.16575621 0.17665081 +H 8.46439980 8.84193560 9.01500440 0.00242126 -0.20599363 -0.33074092 +H 8.71811340 8.77622860 10.75731960 -0.00463515 -0.07789327 0.06085533 +H 9.41177500 11.14452300 8.93834480 0.00392582 0.05603571 -0.04727439 +H 9.60200420 11.13627800 10.70641160 -0.01383785 0.02797325 0.08192906 +H 6.81071760 10.73942620 9.33487460 -0.06701916 0.18236421 -0.21899988 +H 6.33101340 9.31675720 10.26454820 -0.18444388 -0.15067097 -0.00715318 +H 7.09029260 10.68158260 11.08501980 0.02662306 0.04940043 0.01517692 +H 10.99753080 9.20975040 10.25736140 0.06749301 -0.36803908 0.33458459 +H 14.12471760 9.96341620 10.32973640 0.57622274 -0.18897229 -0.42476902 +H 12.65813460 10.41829740 10.26351960 -0.23127573 0.04967400 -0.17309429 +O 10.87690260 9.89864480 9.59122800 -0.06456062 0.35206563 -0.31827907 +O 13.38936520 10.23013020 10.88173500 -0.36417111 0.15089868 0.57794756 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=0.1 energy=-77.98227801 stress="0.00021028088016399548 1.7707604537278742e-05 1.0579551455155025e-05 1.7707604537278742e-05 0.00021371905291504303 1.957474575077759e-06 1.0579551455155025e-05 1.957474575077759e-06 0.00018437931009909292" free_energy=-77.98227801 pbc="T T T" +C 8.44269820 9.42079500 9.94423840 -0.04110642 0.02323151 -0.07796952 +C 9.61877760 10.38400460 10.04825640 -0.21874192 0.05177386 -0.10387587 +C 7.08566240 10.12606800 10.02290580 0.17805883 -0.38941785 0.19698544 +H 8.52831580 8.86406300 8.99762420 0.00821387 -0.01749575 -0.02273736 +H 8.52192580 8.67535340 10.75290800 -0.00610891 -0.04800366 0.06312702 +H 9.59292500 11.11384700 9.22422560 0.01647735 -0.00831870 -0.01094435 +H 9.56446300 10.95251700 10.99055440 0.00606870 0.08054208 0.13553562 +H 6.95666540 10.83273860 9.20803700 -0.04154835 0.30073502 -0.35385397 +H 6.26432080 9.40053980 9.97104520 -0.05168701 -0.04896890 -0.02637327 +H 6.97617740 10.67358040 10.96328080 -0.01199400 0.13575614 0.20083111 +H 10.95978060 9.06974380 10.64795560 -0.00922316 -0.05973343 0.04135782 +H 14.03370640 10.43548040 9.70303820 0.14600634 -0.05659165 -0.15172554 +H 12.55698400 10.52543140 10.13104880 -0.25530569 -0.06705553 -0.06405540 +O 10.88621800 9.72426360 9.93118200 0.15708266 -0.05995005 -0.04329892 +O 13.46154680 10.78687860 10.39937360 0.12380771 0.16349690 0.21699719 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=0.1 energy=-77.97899436 stress="0.00023594557871606164 3.803350342833813e-05 3.0021371786078685e-05 3.803350342833813e-05 0.00017935931424121804 1.7676783965215128e-05 3.0021371786078685e-05 1.7676783965215128e-05 0.00013478698115827607" free_energy=-77.97899436 pbc="T T T" +C 8.32788420 9.39677160 9.95345460 0.21322611 0.05178264 0.07941026 +C 9.55396240 10.30384880 10.03398900 -0.26287522 -0.04489118 0.04406406 +C 7.01019720 10.15994540 10.00714620 0.04228188 -0.03556864 0.05853944 +H 8.39635680 8.80465320 9.03432160 -0.00986551 -0.11011453 -0.19427262 +H 8.37660860 8.67780440 10.78686720 -0.02947080 -0.07748265 0.11042864 +H 9.57939180 10.99000800 9.18142160 0.04132346 0.10546416 -0.17163204 +H 9.50818980 10.92228940 10.94633300 0.03319120 0.04417291 0.12483936 +H 6.91481760 10.85026360 9.16175300 -0.01546956 0.11423448 -0.12219729 +H 6.15597420 9.47335460 9.97419840 -0.07248145 -0.05197903 -0.01100378 +H 6.92719040 10.74670780 10.93111740 -0.01470762 0.07280421 0.08368147 +H 10.76546340 8.89760560 10.66871020 0.02217626 -0.34954617 0.35772973 +H 13.99274200 10.03695240 9.54049720 0.25629684 -0.17723175 -0.38718289 +H 12.56157900 10.19514300 10.09006100 -0.12233524 -0.00452140 -0.02119131 +O 10.78686180 9.57106020 9.97830320 0.07989739 0.25124225 -0.34256565 +O 13.50181940 10.40090660 10.28312780 -0.16118775 0.21163471 0.39135261 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=0.1 energy=-77.98404359 stress="0.00021208364645236997 -6.352857648689016e-07 2.7776132432752074e-05 -6.352857648689016e-07 0.00023174478717246803 1.782938262183385e-05 2.7776132432752074e-05 1.782938262183385e-05 0.00017822606215375878" free_energy=-77.98404359 pbc="T T T" +C 8.34258100 9.39670260 9.94691980 -0.07643443 0.25825094 -0.10766064 +C 9.55599880 10.32294760 9.99258400 -0.17612182 -0.41429342 0.54183488 +C 7.01467880 10.15782540 10.01797220 0.39200937 0.22474150 -0.01778856 +H 8.39314040 8.80727680 9.02159220 0.00308474 -0.08695467 -0.09723868 +H 8.40342060 8.68262380 10.78147860 0.03070933 -0.08345803 0.11974499 +H 9.55586380 11.01017900 9.15233700 0.00212690 0.28754829 -0.38576612 +H 9.54200140 10.92382800 10.92159220 -0.01347802 0.04697183 -0.00769240 +H 6.91353280 10.85595840 9.17226940 -0.01581709 -0.01954976 -0.00766728 +H 6.16573340 9.47720880 9.99594180 -0.26418396 -0.20788288 -0.01608999 +H 6.94861120 10.75120200 10.94133300 -0.02491807 0.02030536 0.05037140 +H 10.82217020 8.93080820 10.60613540 -0.03837778 -0.02204042 0.05840342 +H 12.49981300 10.36119840 9.98535580 -0.20061400 -0.05348079 -0.02567228 +H 13.90436400 10.54765680 9.37633740 0.21044431 -0.04339666 -0.32923083 +O 10.79038960 9.59476740 9.89548180 0.20375244 -0.00112878 -0.13646120 +O 13.40805180 10.66600660 10.19392300 -0.03218194 0.09436749 0.36091331 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=0.1 energy=-77.98191298 stress="0.0001724992902854871 -9.034022723894688e-06 -1.1378520796850214e-06 -9.034022723894688e-06 0.00021001197098481593 6.5268771646277665e-06 -1.1378520796850214e-06 6.5268771646277665e-06 0.00016800940452220084" free_energy=-77.98191298 pbc="T T T" +C 8.37157400 9.40031300 9.93690180 0.02752926 0.20512341 0.42028811 +C 9.56383320 10.34526960 9.96447500 0.03730598 -0.04511735 -0.12739077 +C 7.04053360 10.13799000 10.03242040 0.05894931 0.17831759 0.10812833 +H 8.41568520 8.80440600 9.02655680 0.01835054 -0.21505985 -0.34827889 +H 8.46203820 8.69795260 10.78391460 0.00427455 -0.05772877 0.01475635 +H 9.52112980 11.04784040 9.12069480 -0.00894570 0.04133805 -0.06711969 +H 9.56953740 10.94473520 10.88838400 -0.02543091 0.06950613 0.14699915 +H 6.90687900 10.82772580 9.19067880 -0.00459140 0.10144855 -0.12736852 +H 6.19970920 9.44264400 10.01942260 -0.19402629 -0.18057133 0.00167915 +H 6.96113280 10.73247140 10.95747720 0.05434294 -0.03651586 -0.01629656 +H 10.89370960 9.00542540 10.52930820 0.02809502 -0.15876385 0.14766862 +H 13.98297440 10.69673360 9.48293240 0.13477832 0.00224460 -0.23236668 +H 12.54009280 10.41776600 9.96347520 -0.43130105 -0.10968055 -0.14871408 +O 10.81787300 9.65380300 9.81122380 0.02684502 0.09333552 -0.14885672 +O 13.43031020 10.66281800 10.27414000 0.27382440 0.11212372 0.37687220 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=0.1 energy=-77.95429925 stress="0.000257361282549555 5.569204970388743e-06 -2.7294743558400077e-07 5.569204970388743e-06 0.0001608408565288684 4.5532476914794844e-05 -2.7294743558400077e-07 4.5532476914794844e-05 0.0001167762826963353" free_energy=-77.95429925 pbc="T T T" +C 8.32202680 9.38407780 9.94740440 -0.05428631 0.48169867 -0.34740646 +C 9.56189220 10.27399260 9.96087060 0.01214165 -0.50065070 0.25780808 +C 7.02247660 10.19382220 10.03878160 0.13291201 -0.30263727 -0.50480581 +H 8.33662780 8.78069840 9.02753500 -0.02331297 -0.04104969 -0.04167407 +H 8.37547260 8.68671640 10.78394500 0.03604366 -0.28496519 0.36102261 +H 9.58123400 10.93609060 9.09604820 0.02713311 0.17670071 -0.28837980 +H 9.56990000 10.90167780 10.86456960 0.01496459 0.12261336 0.15298795 +H 6.91876360 10.87921920 9.18184400 0.02593392 -0.00310011 0.04632600 +H 6.15174440 9.52704000 10.02806720 -0.08374425 -0.03241094 0.02292472 +H 6.98197980 10.78380480 10.94902440 -0.00953875 0.26957234 0.40670170 +H 10.75677860 8.83638820 10.57812620 -0.04813858 -0.53822695 0.60155237 +H 14.00494600 9.89451820 10.18342780 0.23700290 -0.25591916 -0.06243690 +H 12.51389380 10.26957000 10.07140320 -0.23142991 -0.07007817 -0.05163999 +O 10.78135740 9.49901080 9.88603660 0.00414551 0.63318389 -0.64002650 +O 13.39661380 10.63587180 10.28549800 -0.03982658 0.34526922 0.08704611 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=0.1 energy=-77.97691912 stress="0.00023716668004446768 -2.1293744745173606e-05 2.2826341069525112e-05 -2.1293744745173606e-05 0.00020066584783859056 2.0395510442340367e-05 2.2826341069525112e-05 2.0395510442340367e-05 0.0001486277460977416" free_energy=-77.97691912 pbc="T T T" +C 8.43037640 9.40880220 9.91637120 -0.18878991 0.09215920 0.11978387 +C 9.62578440 10.34756760 9.88236380 0.04407015 -0.30126894 0.10872521 +C 7.09105480 10.14342160 10.04338800 0.42902498 0.35297937 -0.00146497 +H 8.43759220 8.79466200 9.01069420 0.02089500 -0.13790760 -0.21461712 +H 8.54569580 8.71479660 10.76535540 0.02395259 -0.04697424 0.07660778 +H 9.57487520 11.00850240 9.01581760 0.00665358 0.17757385 -0.25943978 +H 9.64339720 10.97989460 10.78109700 0.01000106 0.13417140 0.19849675 +H 6.93314880 10.82530740 9.19211080 -0.01478642 -0.02477801 0.01434329 +H 6.25611540 9.44731720 10.07404320 -0.26702306 -0.23912793 0.00813053 +H 7.06019220 10.75244800 10.96176520 -0.02534564 -0.02475583 -0.02538813 +H 10.91639720 8.96543680 10.44371780 0.00186977 -0.29749570 0.31149049 +H 14.09411400 10.42516280 9.70769260 0.24968531 -0.01907291 -0.33408271 +H 12.59296000 10.32316260 10.07050760 -0.09104477 -0.02283652 -0.05332795 +O 10.87410280 9.63589720 9.74916740 -0.02536593 0.31362156 -0.32676927 +O 13.48587780 10.46935220 10.45310600 -0.17379671 0.04371231 0.37751201 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=0.1 energy=-77.96234703 stress="0.0001791024012425784 5.9848270630813095e-06 1.0639114176743329e-05 5.9848270630813095e-06 0.00018541783480254865 5.835388482533024e-05 1.0639114176743329e-05 5.835388482533024e-05 9.806559898592673e-05" free_energy=-77.96234703 pbc="T T T" +C 8.33798420 9.39756000 9.94566660 0.01000184 0.21842448 -0.03607483 +C 9.54477740 10.32838140 9.98306700 0.04513489 -0.48400646 0.44521349 +C 7.01482380 10.16177580 10.01642800 0.01356933 -0.41511228 0.22775024 +H 8.38882460 8.79965860 9.02769380 -0.00605261 -0.09579893 -0.15104457 +H 8.40929960 8.68734440 10.78488000 -0.01649192 -0.03706260 0.09760191 +H 9.54580400 11.00141200 9.13054740 0.03368631 0.25377763 -0.37187009 +H 9.52317240 10.94440260 10.89946300 -0.00109527 0.06162427 0.04527915 +H 6.90227940 10.84671020 9.17744000 -0.02761401 0.22927031 -0.29256766 +H 6.16083740 9.46712020 10.00327500 0.02191327 0.04749272 -0.02394184 +H 6.94651280 10.74541200 10.94150640 -0.01655818 0.11263900 0.12411712 +H 10.81126540 8.95385840 10.61435160 -0.02540733 -0.55341652 0.64287839 +H 12.52592180 10.28658220 10.05898960 -0.63112419 -0.09784153 -0.11158682 +H 13.92940880 9.88404720 9.61146900 0.21118126 -0.15711442 -0.21651264 +O 10.79122980 9.60044480 9.90807900 -0.06520228 0.65059115 -0.68631840 +O 13.46548980 10.44031940 10.24917140 0.45405887 0.26653318 0.30707655 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=0.1 energy=-77.96179171 stress="0.00021274884777047924 -1.2615332003726115e-05 -8.359359277950588e-06 -1.2615332003726115e-05 0.00014195886211748173 1.670920649599333e-06 -8.359359277950588e-06 1.670920649599333e-06 0.00023123475601273736" free_energy=-77.96179171 pbc="T T T" +C 8.38968780 9.37444580 9.95421500 -0.21534342 -0.08360282 -0.00725981 +C 9.61508220 10.27245980 10.02710700 -0.30195324 0.18794016 0.01427231 +C 7.07204720 10.15868680 9.99987380 0.51315639 0.22921174 -0.08983264 +H 8.44105080 8.77166600 9.03473000 0.02861728 -0.01667410 -0.05046976 +H 8.41760040 8.66064420 10.79501340 0.01990390 -0.04272234 0.06092177 +H 9.62924420 10.96074280 9.17008060 0.03757321 0.04371805 -0.06070570 +H 9.57174580 10.89281020 10.94250080 0.03124994 0.02038029 0.04932901 +H 7.00446900 10.85464780 9.15054720 -0.03172632 0.01368499 -0.04286880 +H 6.20687980 9.50174080 9.96308840 -0.26909156 -0.25731615 -0.01294526 +H 7.00508040 10.75804840 10.91570800 -0.04243076 0.06607557 0.13691694 +H 10.85369840 8.88843300 10.66842320 0.00456895 -0.16889157 0.16233340 +H 12.62482060 10.16689720 10.14406220 -0.19518496 -0.01434630 -0.05282294 +H 13.72735360 11.15041420 10.59451340 0.07393471 0.45178185 0.09648681 +O 10.84444880 9.54989080 9.95889460 0.22607477 0.00102479 -0.16226670 +O 13.57216720 10.22390900 10.38669960 0.12065111 -0.43026415 -0.04108862 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=0.1 energy=-119.70207795 stress="0.00032679041324330875 -2.608168753525729e-05 2.2168305003892367e-05 -2.608168753525729e-05 0.0002861108781946346 -1.832174406922915e-05 2.2168305003892367e-05 -1.832174406922915e-05 0.000322188991711943" free_energy=-119.70207795 pbc="T T T" +C 6.93866360 9.85259440 9.01308340 -0.04265014 0.19823914 -0.17418298 +C 7.98943160 10.94059440 8.79305060 -0.21485856 -0.03997226 -0.01049893 +C 5.58648100 10.20842460 8.38606400 0.44074654 0.31972820 0.00223094 +C 11.40125180 10.05389580 11.71836280 0.09242498 0.37169186 0.19269703 +C 12.27656160 11.06818020 12.42992420 -0.05527454 -0.47937181 0.07967431 +H 7.31005280 8.91257700 8.58365080 0.06542210 -0.18586257 -0.06019223 +H 6.82748380 9.68590880 10.08969140 -0.02316815 -0.03196477 0.22853136 +H 8.14078400 11.09837920 7.70936580 0.03930156 -0.00117364 -0.08696038 +H 7.62986240 11.89701860 9.20642040 0.04287607 0.00160075 0.03493206 +H 5.68274260 10.37937200 7.30502240 0.00247324 -0.00948524 -0.08678069 +H 4.85688720 9.41987140 8.53573320 -0.30650013 -0.34389780 0.06905894 +H 5.18361060 11.13056780 8.82697080 -0.05546935 0.06233600 0.04024790 +H 9.57325080 9.81673020 9.16532200 0.19274811 -0.50129118 -0.17148387 +H 10.49544300 10.49366520 11.28446300 -0.09569467 0.03624616 -0.06404313 +H 11.09109540 9.23249540 12.36888500 -0.06397399 -0.19657192 0.13654228 +H 13.17772440 10.60164920 12.84761200 0.00991513 0.00833772 -0.00781579 +H 12.58039080 11.86174740 11.75613180 0.13328680 0.31689366 -0.26923985 +H 11.70486860 11.51130580 13.24961160 -0.12810977 0.07546989 0.15265133 +N 12.08831080 9.38009400 10.56615520 0.20521783 -0.00054457 -0.07102242 +O 9.23159020 10.67507280 9.44520580 -0.14078359 0.52170929 0.22288404 +O 13.29530520 9.56714320 10.39376340 0.22960798 0.09933720 0.05404884 +O 11.38823520 8.65091380 9.84995960 -0.32753745 -0.22145410 -0.21127875 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=0.1 energy=-119.63053813 stress="0.0003525446836928405 9.191972226287025e-05 -2.28273022619305e-05 9.191972226287025e-05 0.0002968286166618367 -3.6213360778557183e-06 -2.28273022619305e-05 -3.6213360778557183e-06 0.0002648910953326027" free_energy=-119.63053813 pbc="T T T" +C 6.96470780 9.81103420 8.67416720 -0.22011391 0.09315451 -0.37237268 +C 7.99975340 10.87358080 8.34104600 0.28614116 0.18628970 0.06423933 +C 5.53288080 10.35067940 8.56591000 0.25240040 -0.24287513 0.16242500 +C 12.40236880 10.03888020 12.25012420 0.15514498 0.28386022 0.00512669 +C 13.72755500 10.45575720 11.62379480 -0.32557646 0.01677454 -0.02337256 +H 7.10342740 8.96811580 7.97907260 0.00987005 -0.05728715 0.00476065 +H 7.15274040 9.42757940 9.68169100 0.03037601 -0.10295859 0.26900785 +H 7.82370800 11.28011340 7.33286020 -0.04832403 -0.02193527 -0.05552018 +H 7.90666800 11.72839500 9.04574800 -0.01987332 -0.05057901 -0.00982226 +H 5.31189100 10.70339460 7.55546680 -0.02022943 0.07524939 -0.25324753 +H 4.79903320 9.57716360 8.81713860 -0.10462331 -0.09699293 0.02087242 +H 5.37504240 11.18769380 9.25109140 -0.04583226 0.21818348 0.16423243 +H 9.58052240 10.10521900 9.21774140 0.13809469 -0.16328343 0.49500739 +H 11.88316440 10.86941080 12.73752780 -0.03885583 0.03965464 0.01528128 +H 12.53914260 9.22099600 12.96110000 -0.00167458 -0.20109074 0.11693359 +H 14.19461580 9.61206300 11.11795080 0.11610812 -0.21336612 -0.13258664 +H 13.57853480 11.26615800 10.90155860 -0.00175645 0.08065673 -0.06689756 +H 14.40223760 10.81118000 12.40500660 0.10632238 0.07342303 0.18563779 +N 11.45190300 9.51089220 11.20540360 0.75275014 -0.24296728 0.19616074 +O 9.34529300 10.38393300 8.32158000 -0.23812392 0.16189345 -0.50130533 +O 10.36736620 10.07879920 11.08198480 -0.81254814 0.39753362 -0.10297103 +O 11.83495120 8.54544440 10.54179720 0.03032373 -0.23333764 -0.18158940 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=0.1 energy=-119.49230094 stress="0.00041304385634435543 6.117525292003063e-05 3.186078821604036e-05 6.117525292003063e-05 0.000381756825096221 -3.0740406120398684e-05 3.186078821604036e-05 -3.0740406120398684e-05 0.0002006944089843506" free_energy=-119.49230094 pbc="T T T" +C 6.59279120 9.79096980 8.42565180 0.32117188 -0.00643794 -0.13600845 +C 7.65818480 10.79430200 7.98228520 0.04388784 -0.26506915 0.25520783 +C 5.23424920 10.43362940 8.62891080 -0.13403459 0.22596947 0.06827743 +C 12.19156760 10.75882140 11.30807620 0.00616124 -0.32546262 -0.51232382 +C 10.86341960 10.44698200 10.62435960 -0.03064002 0.30447744 0.44995477 +H 6.53677480 8.99152080 7.67151020 -0.02648407 -0.05071031 -0.04716756 +H 6.92713800 9.31272860 9.36098260 0.02916973 -0.03642254 0.09823888 +H 7.36220280 11.27356200 7.04485140 -0.04449671 0.10909818 -0.21089696 +H 7.75577040 11.58855840 8.74611480 0.00292433 0.09558081 0.05071496 +H 4.84788220 10.85605320 7.69231200 -0.02328492 0.05398814 -0.10467820 +H 4.49640040 9.71033900 8.98693300 -0.12168110 -0.13446704 0.07107523 +H 5.27652840 11.25341880 9.36441560 0.01737293 -0.01800718 0.00295877 +H 9.16346000 9.63267040 8.47452600 0.06107521 -0.21373136 0.30182452 +H 12.08427420 11.35530440 12.20791020 -0.05325085 0.15958169 0.28532619 +H 12.89206480 11.22705760 10.60434740 0.02425001 0.03475856 0.02801693 +H 11.02169140 9.80425100 9.76202840 0.08835086 -0.19301623 -0.26845719 +H 10.17404300 9.96249080 11.33068380 -0.01926421 -0.02760295 -0.02700508 +H 10.40231300 11.38432880 10.28410380 0.00094055 -0.00404256 -0.03545673 +N 12.85001580 9.45777020 11.72420280 -0.23915868 0.49389246 0.24206813 +O 8.93469140 10.19202920 7.72087980 -0.14028763 0.24693471 -0.35030756 +O 12.86847140 9.19515700 12.93126400 0.01686323 -0.09519232 0.32190714 +O 13.29427920 8.74400600 10.82781140 0.22041499 -0.35411927 -0.48326925 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=0.1 energy=-119.71411099 stress="0.00037727632656266006 2.6034869975304038e-05 -8.004606254706373e-05 2.6034869975304038e-05 0.0003302885981046017 5.652606511932446e-05 -8.004606254706373e-05 5.652606511932446e-05 0.0002902451914245284" free_energy=-119.71411099 pbc="T T T" +C 7.01019300 9.84774580 8.90309400 -0.15739216 -0.09103355 -0.04001793 +C 8.14185800 10.84675220 8.76154820 0.07241850 -0.10828594 0.51568626 +C 5.66535800 10.37863320 8.40838840 0.11561908 0.06109378 0.02835405 +C 11.74761400 8.72450160 10.47261500 0.15284144 -0.01673561 0.44929610 +C 10.69956120 8.16290080 11.42351300 0.12586737 0.09686807 -0.06728230 +H 7.28241000 8.93906760 8.34417960 0.02839044 -0.05117937 -0.04302491 +H 6.93185260 9.54596620 9.95912600 0.02764704 0.01400896 0.05730212 +H 8.22480720 11.18273560 7.72429940 0.04279203 0.13096438 -0.41941448 +H 7.93985280 11.73477580 9.38952360 -0.01057449 0.04103425 -0.00765410 +H 5.70765300 10.64699260 7.34458060 0.00689941 0.03386992 -0.10255353 +H 4.87458780 9.63010560 8.52840160 -0.07841566 -0.09566544 0.01740761 +H 5.35581260 11.27503680 8.96383980 -0.00863005 0.07276498 0.04151968 +H 10.04566020 10.85627340 9.37702860 0.16251095 0.18973227 0.04011420 +H 11.34333020 8.88930900 9.48268140 -0.15529148 0.05135949 -0.40695690 +H 12.64787280 8.09833360 10.44330200 0.02535033 0.00254187 -0.00549341 +H 11.09082240 8.07837200 12.44117220 0.07763154 -0.00319819 0.12594679 +H 9.80606380 8.79035520 11.41371060 -0.15637604 0.12381442 -0.00014689 +H 10.41440800 7.16743640 11.07721640 -0.06030813 -0.21264630 -0.07336542 +N 12.22358520 10.07237220 10.97714980 0.10821355 -0.56164615 0.12768999 +O 9.35299900 10.20148380 9.18455260 -0.22810365 -0.16845615 -0.09758840 +O 11.82242420 11.09224040 10.40461620 -0.18557867 0.45590259 -0.24873920 +O 12.97826280 10.06392740 11.95456760 0.09448866 0.03489171 0.10892065 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=0.1 energy=-119.44447923 stress="0.0004107505199217048 8.710837381356451e-07 -7.521417953273382e-06 8.710837381356451e-07 0.00025395807473263066 2.7172516085187904e-05 -7.521417953273382e-06 2.7172516085187904e-05 0.0003339681986701475" free_energy=-119.44447923 pbc="T T T" +C 6.95787820 9.81646740 8.83722200 0.06859336 0.08668698 -0.26212203 +C 8.02478600 10.88291280 8.60798880 -0.10023093 -0.06862386 -0.00920869 +C 5.55767480 10.31117800 8.50013460 -0.11552679 0.14319004 -0.15151276 +C 12.22436340 9.65520180 12.16664780 -0.15146112 -0.13265981 0.13101044 +C 10.71578480 9.77826640 12.36028080 0.18365717 0.00196525 -0.59196953 +H 7.21033640 8.93596280 8.22721820 0.01930129 -0.05598847 -0.01859820 +H 6.99530480 9.49525700 9.88453000 0.01765594 -0.08878309 0.28076906 +H 8.02435560 11.20130960 7.55521020 -0.00554555 0.00564474 -0.06055957 +H 7.79694880 11.77771700 9.21487520 -0.02768374 0.11042625 0.08192190 +H 5.47766280 10.61023840 7.44060300 0.04043785 -0.02867045 0.06701856 +H 4.80109620 9.53848660 8.67719240 -0.06818644 -0.10500846 0.02561972 +H 5.27749400 11.18624480 9.10519220 0.01694902 0.04284046 0.04370768 +H 9.39540900 10.10778520 9.77624700 0.00564239 -0.06605213 0.19412846 +H 12.60006060 8.68369520 12.50765180 0.01192882 -0.01779565 -0.03292646 +H 12.75775520 10.46779540 12.66143720 0.10420125 0.16198798 0.07670024 +H 10.35937240 10.74048360 11.96799680 -0.02995635 0.03967573 0.01180705 +H 10.19342300 8.95739700 11.84722860 -0.01065615 -0.00739656 0.01808228 +H 10.47650760 9.72773120 13.41657480 -0.09256324 -0.02416104 0.45100524 +N 12.57079040 9.75923280 10.70062620 -0.14543574 -0.56812032 0.37327232 +O 9.35069400 10.41969140 8.85960900 0.13865509 0.01655467 -0.17007860 +O 12.64685000 8.69845880 10.06775360 0.02646279 -0.17633767 -0.14039805 +O 12.71537960 10.88565380 10.23953960 0.11376107 0.73062540 -0.31766906 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=0.1 energy=-119.72017322 stress="0.0002943419182864661 -7.4208297922006475e-06 -1.2022120251874794e-05 -7.4208297922006475e-06 0.00037417153153855337 -2.63400485640141e-05 -1.2022120251874794e-05 -2.63400485640141e-05 0.0003379014167175145" free_energy=-119.72017322 pbc="T T T" +C 6.96521260 9.85343120 8.88414420 -0.16685921 0.01665223 0.05892622 +C 8.03091760 10.91498960 8.64003420 0.13954765 -0.42553967 -0.16668189 +C 5.56121120 10.33494820 8.50667660 0.22429751 -0.20273093 -0.14143933 +C 12.25447880 9.38429980 9.97667040 -0.11266987 0.10681566 -0.02453254 +C 12.23268160 7.89253880 10.25625720 0.38326461 0.00089512 -0.09927188 +H 7.22678020 8.95168480 8.31027500 0.03525536 -0.02824922 -0.05366482 +H 6.98542720 9.55976220 9.94604200 0.01412551 -0.00568253 0.07357922 +H 8.03605800 11.19072580 7.57631100 0.00987165 0.05471463 -0.11768885 +H 7.80480980 11.82142580 9.20941920 -0.06900507 0.32588210 0.21991790 +H 5.51647200 10.62373260 7.44768860 -0.01062480 0.03488705 -0.09564056 +H 4.81243920 9.55077820 8.66358540 -0.07703805 -0.10013152 0.03293514 +H 5.26117840 11.20099140 9.09783680 -0.07791345 0.27418325 0.18592301 +H 9.49690260 10.44812660 9.89463120 0.03139301 -0.00776098 0.11363517 +H 11.49738040 9.67987260 9.24553320 -0.09360155 0.01147572 -0.11534296 +H 13.24139780 9.73900060 9.67607800 0.18956035 0.00701999 -0.04799151 +H 12.99842080 7.62339040 10.99674520 -0.02551025 -0.02574345 0.01672651 +H 11.25469680 7.57505880 10.60978280 -0.32430181 -0.10865132 0.10576984 +H 12.45458240 7.35890780 9.32223920 -0.01347431 -0.02626630 -0.00732814 +N 11.93130000 10.13177940 11.23953220 -0.16525289 0.03476560 0.14682999 +O 9.35497740 10.44632520 8.92770360 -0.02766612 0.03445780 -0.09359905 +O 10.73864080 10.40243360 11.47401400 -0.21000259 -0.00791997 -0.11475586 +O 12.85600240 10.39627760 12.00850300 0.34660433 0.03692672 0.12369439 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=0.1 energy=-119.63031765 stress="0.0003660872667753261 -9.468135911523594e-05 -2.1136496164256103e-05 -9.468135911523594e-05 0.0002561959241391522 1.6990823387753183e-06 -2.1136496164256103e-05 1.6990823387753183e-06 0.0003252932874153196" free_energy=-119.63031765 pbc="T T T" +C 7.00530020 9.81338860 8.78533280 -0.00232912 0.20886562 0.15286045 +C 8.09111100 10.86751780 8.54954720 0.03936462 -0.47164411 -0.16572638 +C 5.59835360 10.34342520 8.50956240 0.45645118 0.50153443 -0.06851822 +C 12.93220800 9.47619740 11.64404160 0.01100727 0.17663145 -0.32804874 +C 13.43081800 8.73369820 10.41122000 0.14682447 0.36819524 0.24383395 +H 7.21682340 8.94890420 8.14929380 0.07064965 -0.19230763 -0.17637196 +H 7.07595520 9.45822740 9.82599720 0.00426619 -0.03012354 0.08286575 +H 8.00332660 11.25564320 7.52536500 0.01120859 0.07603179 -0.10728338 +H 7.95027200 11.71181300 9.23504960 -0.03413697 0.27485888 0.22494148 +H 5.50377500 10.66226680 7.46107920 -0.03601285 -0.00055665 -0.06149095 +H 4.83901740 9.59670780 8.70140400 -0.38582961 -0.39558313 0.10960634 +H 5.37582060 11.22415300 9.13431100 -0.02162484 -0.03350089 0.01616827 +H 9.57107640 10.04189540 9.55623780 0.05165369 -0.11395204 0.38960337 +H 13.56626200 10.32434340 11.92489660 -0.00803573 -0.00778990 -0.00801069 +H 12.80191320 8.80672720 12.49347860 -0.04302374 -0.19899724 0.25105449 +H 12.77565480 7.90696340 10.16369220 -0.27256475 -0.33587933 -0.10199946 +H 13.50127740 9.40703600 9.55115180 -0.01018213 0.08367304 -0.10927584 +H 14.43215460 8.34576240 10.61969560 0.14447681 -0.09216340 0.02680764 +N 11.55854560 10.06091340 11.38588640 0.62810476 0.44562060 0.24263756 +O 9.41848740 10.33977180 8.64579000 -0.13866147 0.18279756 -0.40154630 +O 11.42183720 11.28472280 11.48923700 -0.02633023 0.06003051 -0.00591540 +O 10.66713700 9.26798820 11.07987280 -0.58527581 -0.50574128 -0.20619198 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=0.1 energy=-119.68478192 stress="0.00027138243334426767 -4.301613137107637e-05 -8.202815363413397e-05 -4.301613137107637e-05 0.00044198099061414043 -4.3938058442551456e-05 -8.202815363413397e-05 -4.3938058442551456e-05 0.0003405990781013399" free_energy=-119.68478192 pbc="T T T" +C 6.97691100 9.77354920 8.84499940 -0.01152084 -0.08356746 0.00222475 +C 8.09393600 10.77139340 8.57939480 0.17706550 0.05945734 0.00464494 +C 5.60124960 10.34375240 8.50482020 0.10757604 -0.00507676 0.09647344 +C 12.06658620 8.88965040 10.39737160 -0.13415168 0.04358758 0.40489853 +C 11.91343460 7.83173220 11.48916760 -0.13738435 0.08263116 -0.38211370 +H 7.17751580 8.86841520 8.24932820 -0.01217444 -0.02398209 -0.01378873 +H 7.01547860 9.46493120 9.90165600 -0.00803099 -0.00841404 0.06187157 +H 8.06346120 11.09179320 7.52459820 -0.00165396 -0.01379205 -0.06735622 +H 7.94714340 11.68039420 9.18833720 -0.02354056 0.05510267 0.04958568 +H 5.55211080 10.64931100 7.45358940 -0.02396056 0.04521992 -0.17634644 +H 4.80488560 9.61033600 8.67591380 -0.07079461 -0.07259907 0.02693796 +H 5.37622940 11.23003620 9.11461900 -0.02839243 0.06181679 0.05212658 +H 9.71898200 10.51560400 9.68452920 0.10673694 0.10969849 0.32140094 +H 11.24163240 8.87420800 9.68485380 -0.15589277 0.01389576 -0.15508597 +H 13.02751880 8.81577360 9.89194040 0.23939620 -0.02587868 -0.12736492 +H 12.71801780 7.90631440 12.21522680 0.28786772 0.01728969 0.26558727 +H 10.95127300 7.92912340 11.99996420 -0.13714499 0.04010553 0.06620701 +H 11.95275920 6.84050620 11.02437200 0.00704058 -0.10126400 -0.03723792 +N 12.05903280 10.25775200 11.04818380 -0.72996371 -0.27770786 -0.37348587 +O 9.39956960 10.22185420 8.81530040 -0.20063910 -0.14287236 -0.35721417 +O 10.97079940 10.87179920 11.09692420 0.12071802 -0.04087246 0.02860632 +O 13.10861760 10.66137480 11.52712780 0.62884399 0.26722191 0.30942896 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=0.1 energy=-119.57612579 stress="0.00040223744475700196 0.00012257873910426743 2.25193649261868e-06 0.00012257873910426743 0.0002755674338697728 -3.078052029955074e-05 2.25193649261868e-06 -3.078052029955074e-05 0.00028545882773625355" free_energy=-119.57612579 pbc="T T T" +C 6.99698880 10.10816440 8.77519120 -0.03494552 0.20026631 0.04585036 +C 7.81930700 11.35091620 8.42689480 -0.20031678 -0.08900906 -0.02525536 +C 5.51387680 10.27378600 8.43260520 0.22945483 -0.26687802 -0.13184747 +C 11.85895400 9.38708480 10.06051320 -0.01117133 0.12329325 0.05002608 +C 10.65672000 8.49873780 10.33677880 -0.03962297 0.38949762 -0.16628312 +H 7.42326940 9.24547140 8.24683580 0.04887249 -0.11933017 -0.05907489 +H 7.10809720 9.90382640 9.85246800 0.00539333 -0.02213876 0.07555766 +H 7.82197140 11.50211820 7.33606680 0.06423158 -0.00309235 -0.01644893 +H 7.34961360 12.24781280 8.87042800 -0.00469536 0.05399938 0.04346805 +H 5.37274160 10.49082640 7.36524460 -0.00619581 0.01635419 -0.09954640 +H 4.94945860 9.35961460 8.65954680 -0.02056499 -0.03443599 0.01246529 +H 5.06328900 11.08996380 8.99718400 -0.13307008 0.27126612 0.18742080 +H 9.24111640 11.38676800 9.76737400 0.04586217 0.12286987 0.83033493 +H 11.57989120 10.32931680 9.57348540 -0.03645014 -0.03785956 0.00822387 +H 12.62469480 8.86661200 9.48090500 0.10556468 -0.08490173 -0.08697591 +H 10.95649800 7.56163320 10.79304140 0.12144188 -0.38298037 0.17632070 +H 9.94466480 9.00939900 10.99340740 -0.10119855 0.04533984 0.09666150 +H 10.14489880 8.30030980 9.39052760 -0.05900960 -0.06373294 -0.11645456 +N 12.51916740 9.76048080 11.36892380 -0.29608294 0.09972176 -0.35871890 +O 9.19287520 11.25107820 8.82110880 0.04937473 -0.13187208 -0.82366277 +O 12.22236360 10.85389320 11.86313260 -0.12080000 0.33113416 0.12554440 +O 13.27699040 8.93332600 11.87340600 0.39392839 -0.41751146 0.23239469 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=0.1 energy=-119.61839424 stress="0.00034508807132882117 -7.940296241276923e-05 1.872171869854313e-06 -7.940296241276923e-05 0.000360487353580038 3.6926209777333435e-05 1.872171869854313e-06 3.6926209777333435e-05 0.0003347823223960004" free_energy=-119.61839424 pbc="T T T" +C 6.89868240 9.76369100 8.73746560 -0.13876773 0.04379028 -0.07390054 +C 7.95064560 10.81178380 8.38170500 -0.09553894 0.00863040 0.11286161 +C 5.47064980 10.31237240 8.64393540 0.18289076 -0.08206570 -0.15991444 +C 12.86135100 9.83730300 12.03027240 -0.17648025 -0.27175052 -0.10245177 +C 13.50808540 8.56484060 11.49170400 -0.42210479 0.22655524 -0.30893041 +H 7.02282620 8.90473220 8.06190600 0.00758695 -0.05551757 -0.07032754 +H 7.08845400 9.38757040 9.75059400 0.05959851 -0.05539119 0.20315194 +H 7.74383840 11.20414180 7.37720700 -0.00283273 0.04658761 -0.18161885 +H 7.86836060 11.66931620 9.07588160 0.01565246 0.06503105 0.06048731 +H 5.25196120 10.66048260 7.62250760 -0.01379084 0.03021846 -0.01548359 +H 4.72557620 9.54832380 8.89520720 -0.05426077 -0.08592453 0.04125564 +H 5.32008780 11.15973100 9.32240200 -0.01629109 0.14152175 0.10926471 +H 9.62491500 10.22911200 9.25189340 0.06586683 -0.01483630 0.17624662 +H 13.58590520 10.63274480 12.18972660 0.14849358 0.21331897 0.01923527 +H 12.28609060 9.64329160 12.94002100 -0.05545757 -0.02025091 0.11305216 +H 12.74653600 7.79809160 11.29368420 0.01932803 -0.00765241 0.02566553 +H 14.05209880 8.77159840 10.56232740 0.05878753 0.00333403 -0.04882917 +H 14.20774160 8.18260500 12.22725860 0.28822542 -0.16260264 0.30059192 +N 11.86198780 10.37143180 11.02466700 0.90989496 0.25306369 0.13135070 +O 9.27982060 10.30540740 8.34468500 0.02966475 -0.03648704 -0.19855893 +O 12.23856740 11.28909400 10.28993960 -0.02037767 0.13798793 -0.11952999 +O 10.75844180 9.82781640 10.98606740 -0.79008737 -0.37756060 -0.01361818 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=0.1 energy=-132.46583755 stress="0.00021900143557506094 1.3517273762980128e-05 -2.9849705319080385e-06 1.3517273762980128e-05 0.00022482520673665796 -1.3570819669771082e-05 -2.9849705319080385e-06 -1.3570819669771082e-05 0.0001942479911138646" free_energy=-132.46583755 pbc="T T T" +C 9.15136220 9.51116540 12.20434520 -0.05604874 0.17601081 -0.06451497 +C 10.34490300 10.45449560 12.07040300 -0.13550015 -0.30350906 -0.40691440 +C 7.82848400 10.27490920 12.29548460 0.21573891 -0.11679347 0.15797578 +C 10.37685160 9.37516520 8.38892420 -0.08794697 0.02547487 -0.10677876 +C 10.12740600 10.55905740 7.45734020 0.04967937 0.01215838 -0.23113670 +C 10.33353300 8.03156200 7.67730620 -0.18095490 -0.11827514 0.02106927 +H 9.13852380 8.82501640 11.34308980 0.03426381 0.00158271 -0.03351409 +H 9.28463200 8.88521900 13.09778980 0.01672259 -0.09888492 0.15697041 +H 10.22084360 11.07575460 11.16900020 -0.00846942 0.05989043 0.00253178 +H 10.39572900 11.12878160 12.93240240 0.02288100 0.22498198 0.29818071 +H 7.66356540 10.88617040 11.40517120 -0.03846688 0.15570238 -0.23980802 +H 6.97973460 9.59374360 12.39255660 -0.16788595 -0.14160355 0.01164252 +H 7.81426980 10.94471780 13.16504140 0.00130121 0.08017836 0.08426012 +H 11.75438980 9.21139060 12.64458780 0.02673253 -0.07032180 0.09664577 +H 11.34019240 9.50807680 8.89063220 0.26971881 0.02690121 0.12999012 +H 9.62411800 9.39723000 9.18659620 -0.17156950 -0.01011676 0.16383513 +H 9.14707680 10.44496840 6.96658560 -0.06450014 -0.04266846 -0.03054682 +H 10.87013560 10.55167400 6.63766940 -0.01402393 -0.03985043 0.04471607 +H 9.34491220 7.84615120 7.22649580 0.00244609 0.01281066 0.00175071 +H 11.07166800 7.98228660 6.87079080 0.16849846 0.00199288 -0.16718684 +H 10.54248180 7.20139180 8.36513940 0.00582666 -0.04283776 0.04936173 +H 11.05715780 12.04820860 8.51997940 0.21865699 0.02592017 0.06536918 +H 9.45692580 11.96011140 8.80235820 -0.08041036 0.00152488 0.01639463 +N 10.16036960 11.88748180 8.06304940 -0.13367891 0.14563383 0.04351957 +O 11.58704360 9.77409760 11.87075860 0.10698944 0.03409778 -0.06381289 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=0.1 energy=-132.43423807 stress="0.00021670204488855816 2.84098078882665e-05 1.4361793638276014e-05 2.84098078882665e-05 0.00015442145190987925 6.554621920994143e-05 1.4361793638276014e-05 6.554621920994143e-05 0.00019737641649152196" free_energy=-132.43423807 pbc="T T T" +C 9.18991100 9.52017100 12.19775120 0.06190703 -0.01156355 -0.00607531 +C 10.37881220 10.46661560 12.15184820 0.10248619 0.17103157 0.02668710 +C 7.85949980 10.25800280 12.30047460 0.14760351 0.08100550 -0.10258825 +C 9.57717480 9.75769820 7.49580680 0.00309033 -0.16183087 -0.01400574 +C 10.82158340 10.19917220 8.26817320 -0.13822548 -0.04613415 0.02784358 +C 8.65326880 8.85849540 8.30824900 -0.11111651 0.06378315 0.05063781 +H 9.21708560 8.89343600 11.29532740 -0.02768942 -0.04162786 -0.08204880 +H 9.31125360 8.83635040 13.05214120 -0.01216314 -0.07760497 0.11088909 +H 10.25485820 11.19575800 11.33588280 -0.03181063 0.01557709 -0.02786957 +H 10.44528560 11.05197120 13.09135440 -0.03701636 -0.01114349 0.01176039 +H 7.69662420 10.89927540 11.42156720 -0.00609647 0.03754705 -0.03596894 +H 7.02386540 9.55973420 12.35762560 -0.23203287 -0.17460521 0.02021297 +H 7.82009100 10.89968920 13.18866920 0.00152784 0.08613856 0.12773420 +H 11.79032160 9.17195280 12.57346480 0.08126855 -0.28446382 0.31675849 +H 9.02887360 10.64643660 7.16123640 -0.11773904 0.22567872 -0.07475842 +H 9.89108440 9.23463760 6.57803540 0.05683760 -0.05038826 -0.06845163 +H 11.36762180 9.31531840 8.62378400 0.08449725 -0.13748193 0.05307391 +H 10.51440620 10.73186760 9.17914180 -0.04456111 0.06402586 0.10301523 +H 9.17877880 7.96576280 8.66260820 0.12322930 -0.17999336 0.06549422 +H 8.26662780 9.38002700 9.19569940 -0.01849997 0.05439699 0.04501965 +H 7.78562320 8.51917520 7.72860440 -0.06038112 -0.00176848 -0.08541215 +H 11.30202100 11.90676340 7.23968140 -0.12220880 0.21608933 -0.03663755 +H 12.09138020 10.58766860 6.70337600 0.04386413 -0.06140163 -0.03071209 +N 11.75808580 11.05145580 7.55162620 0.29268533 0.02259745 -0.08914777 +O 11.62369040 9.81724680 11.87543900 -0.03945612 0.20213632 -0.30545041 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=0.1 energy=-132.4802884 stress="0.0003208248349943717 3.917358372678109e-06 2.0902801579564783e-05 3.917358372678109e-06 0.0002137081240325636 7.029213167757142e-05 2.0902801579564783e-05 7.029213167757142e-05 0.00016690461371635565" free_energy=-132.4802884 pbc="T T T" +C 9.11108300 9.50356120 12.14431640 0.04208545 0.34622187 -0.41329603 +C 10.31763700 10.44551720 12.17757120 -0.35864347 -0.03808062 0.10385842 +C 7.78338080 10.26757780 12.16484140 0.15780783 -0.11347379 0.02854768 +C 10.97836380 9.68437900 7.71513000 -0.16977244 -0.01953314 0.19714077 +C 9.60836040 10.23070580 8.14446960 0.05365935 0.16433069 -0.34198510 +C 12.09715080 10.06854920 8.67493080 -0.07075468 -0.08265037 0.17340647 +H 9.18203460 8.88639800 11.23192460 -0.01648777 -0.02554658 0.04778198 +H 9.16606220 8.81898480 12.99444660 0.01141926 -0.22540182 0.28977100 +H 10.29683700 11.11463420 11.30772700 0.01303884 0.04548764 -0.13585319 +H 10.25453660 11.08907680 13.07356020 0.03096966 0.06505574 0.11322929 +H 7.69408500 10.93566200 11.29899740 0.01040151 0.06108892 -0.10057892 +H 6.92979000 9.58067760 12.14073320 -0.08601404 -0.06614597 0.00125489 +H 7.69288820 10.88095040 13.07097880 -0.01440754 0.06268117 0.08678053 +H 11.63300760 9.17115260 12.87458280 0.02066990 -0.11428153 0.14263672 +H 10.90941440 8.58862500 7.63394640 -0.00140812 -0.12873704 -0.01333797 +H 11.20225980 10.05119440 6.70673380 0.04216039 0.10250163 -0.24498400 +H 9.68373760 11.32514520 8.27564580 0.00276664 -0.01361540 0.02719408 +H 9.34476240 9.82354000 9.12850900 -0.06393811 -0.07423496 0.14877149 +H 12.19049020 11.15696340 8.75672580 0.00833844 0.21825701 -0.00340501 +H 11.92042680 9.68371540 9.69109820 -0.01307816 -0.01571896 -0.01598137 +H 13.06626500 9.68439200 8.34476180 0.17898957 -0.08811892 -0.08699897 +H 8.36972860 8.97205200 7.09682760 -0.05295576 -0.17980183 -0.03578133 +H 8.67615080 10.36429320 6.31606240 0.13790714 0.23801117 -0.49701379 +N 8.48605560 9.97625420 7.22938620 -0.03644970 -0.11631298 0.66335869 +O 11.57294200 9.77383000 12.11697940 0.17369581 -0.00198191 -0.13451633 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=0.1 energy=-132.43030088 stress="0.00028474067969622944 5.287420182033404e-05 -4.9230196581333115e-05 5.287420182033404e-05 0.00011536756784511432 1.3595667117601222e-05 -4.9230196581333115e-05 1.3595667117601222e-05 0.00014805356470721509" free_energy=-132.43030088 pbc="T T T" +C 9.17784560 9.57855780 12.64760440 -0.24432254 -0.00322459 -0.04142151 +C 10.36661820 10.48913960 12.39987820 0.05209138 -0.04391279 -0.13653427 +C 7.86355520 10.35287680 12.77860320 0.13219129 -0.22450799 -0.06319276 +C 9.47284680 9.78316080 7.56515540 0.17019256 -0.04820225 0.11866125 +C 10.97467660 10.10557880 7.58972880 -0.12850211 -0.16713992 -0.26948661 +C 8.91048580 9.50625520 8.95798840 -0.18253572 0.36933189 -0.30371133 +H 9.10789820 8.86201680 11.81738060 0.00131762 -0.04543980 -0.07486738 +H 9.35187740 8.98494780 13.55561220 0.05391508 -0.09330595 0.17168654 +H 10.16768540 11.14115940 11.53844460 -0.02041991 0.06618946 -0.09315694 +H 10.53165440 11.14542960 13.26742920 0.02868965 0.15252850 0.19986321 +H 7.64005500 10.89288840 11.85354120 -0.05261154 0.11763033 -0.18798561 +H 7.01905400 9.68354880 12.98195740 -0.05001158 -0.07535735 0.01888393 +H 7.90617340 11.08543040 13.58691180 0.02289342 0.20170319 0.23662074 +H 11.79040020 9.19297220 12.78869160 0.07664509 -0.19269621 0.25281474 +H 8.93797420 10.62066040 7.09795960 -0.11202751 0.15997056 -0.06508480 +H 9.30578420 8.91392640 6.91240880 -0.00910377 -0.13161184 -0.08459362 +H 11.51426340 9.27384700 8.06353980 0.07871914 -0.10543223 0.06269859 +H 11.14706900 10.97433440 8.23038240 0.05461226 0.26620187 0.19384380 +H 9.42375380 8.67593720 9.43195860 0.24639666 -0.38425694 0.21263084 +H 9.03313500 10.38346660 9.60521120 0.02192820 0.09462944 0.09002585 +H 7.84045160 9.27244180 8.92415560 -0.13334514 -0.05097536 -0.00165111 +H 11.14671680 11.15052300 5.82832440 -0.11429965 0.21124463 -0.12442181 +H 11.49636180 9.56426260 5.67620900 -0.00807630 -0.11842460 -0.09561493 +N 11.60692320 10.37030520 6.29202760 0.10993320 -0.09351194 0.24014680 +O 11.56673260 9.78729580 12.05920360 0.00573023 0.13856989 -0.25615361 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=0.1 energy=-132.45118372 stress="0.00027052408852625795 -3.9497717778706465e-05 3.524195102273209e-05 -3.9497717778706465e-05 0.00013435978730766412 2.767101293605395e-05 3.524195102273209e-05 2.767101293605395e-05 0.00016428859127189682" free_energy=-132.45118372 pbc="T T T" +C 9.13349000 9.61670640 12.21177360 0.28362690 -0.02434864 0.02928898 +C 10.27698500 10.62337140 12.34212800 0.01680282 -0.30497301 0.05645147 +C 7.76742400 10.28531860 12.23158360 0.10219817 -0.01014627 -0.07583384 +C 10.42863440 9.65808840 8.56670760 0.20133626 -0.36117374 -0.48503276 +C 10.12692900 10.14084800 7.13797400 0.08123574 -0.09485410 0.16367859 +C 11.84161600 9.08539960 8.72616240 -0.38898245 -0.12819622 -0.09394552 +H 9.27779360 9.05467220 11.27833120 -0.01346712 -0.03427925 -0.08841869 +H 9.21264360 8.88004080 13.03052860 -0.02517176 0.00021955 0.04095702 +H 10.21221920 11.36971720 11.54289620 0.02477773 0.12077676 -0.15943257 +H 10.19275660 11.16381000 13.29906940 -0.00852242 0.10307592 0.14847086 +H 7.65728060 10.98178600 11.39168420 -0.01902418 0.09991285 -0.11930641 +H 6.96408740 9.55035940 12.16071360 -0.20333449 -0.17663135 -0.03230157 +H 7.61367540 10.85128780 13.15320400 -0.04262442 0.16362185 0.24015503 +H 11.69981840 9.39747400 12.91579880 0.07682100 -0.53763686 0.62810710 +H 10.28866800 10.48808280 9.25570480 -0.06634985 0.39773400 0.32247053 +H 9.68309600 8.89510600 8.83926660 -0.07922811 -0.08437158 0.05837231 +H 10.28646520 9.31088800 6.43187980 -0.00110902 -0.07534239 -0.04522465 +H 10.86532180 10.91035100 6.86304280 0.01365654 0.09288604 -0.05089461 +H 11.98613060 8.19791960 8.09100680 -0.00432863 -0.00038279 -0.03566690 +H 12.59742860 9.82124800 8.44867060 0.22991405 0.23092022 -0.09262343 +H 12.02715240 8.79699860 9.76269420 0.05717977 -0.04433399 0.23108805 +H 8.62047700 11.47519460 7.52276260 -0.05936199 0.09519710 0.04333915 +H 8.08405200 9.99230780 7.11931980 -0.43796200 -0.43948062 0.13428895 +N 8.78781940 10.68183000 6.90152240 0.44650099 0.42272619 -0.17340331 +O 11.58018560 10.03207420 12.20909520 -0.18458353 0.58908033 -0.64458376 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=0.1 energy=-132.42803854 stress="0.00023334608378776814 8.294787745288762e-05 -4.324539448428831e-05 8.294787745288762e-05 0.00016744363044446692 -8.110422303822946e-05 -4.324539448428831e-05 -8.110422303822946e-05 0.00018084763954133966" free_energy=-132.42803854 pbc="T T T" +C 9.18560480 9.53784800 12.64503280 0.17560383 0.26938044 0.16803713 +C 10.35244300 10.45870860 12.28244400 -0.30607140 0.05779304 0.04074868 +C 7.85786480 10.28209480 12.69458820 -0.11230702 -0.10096501 -0.04672550 +C 9.52440540 9.65857900 7.55786640 0.22082911 -0.23937342 0.17690854 +C 10.93704500 10.25252640 7.67198840 -0.16646786 0.00522818 -0.18039450 +C 9.06108820 8.94896100 8.83428040 0.49635188 0.24749462 -0.11431935 +H 9.14329460 8.72442700 11.91751780 -0.00485391 -0.23203857 -0.20053257 +H 9.39181560 9.07835720 13.62566320 0.01451354 -0.05836952 0.07017581 +H 10.16664520 10.93024340 11.30565200 -0.00159657 0.02063686 -0.07099250 +H 10.42524480 11.28043980 13.02188420 0.00975823 0.01902863 0.04064123 +H 7.60846020 10.71792300 11.71976920 -0.01725504 0.05473312 -0.16372146 +H 7.03030780 9.61713400 12.97311540 -0.03496505 -0.06875639 0.01642978 +H 7.87412120 11.10081360 13.41976140 0.04907131 0.17268497 0.17499468 +H 11.81525980 9.36763920 12.99375300 0.03272960 -0.04689824 0.08279424 +H 8.82447820 10.45856540 7.30122800 -0.22703120 0.25118286 -0.07903758 +H 9.50954800 8.95214220 6.71392320 -0.01192339 -0.07327826 -0.10605641 +H 11.65011540 9.45343580 7.90458660 0.14116435 -0.18610142 0.05224192 +H 10.97651600 10.93904440 8.52858540 0.00633318 0.13880537 0.10569945 +H 9.76448160 8.15637120 9.12425160 0.04459532 -0.08113258 0.00487362 +H 9.01571660 9.65423580 9.67093820 -0.03729218 0.11149857 0.13216466 +H 8.07880800 8.50510560 8.71881440 -0.45692749 -0.20855563 -0.06607353 +H 10.81081360 11.74423820 6.26671920 -0.02271220 0.07018478 -0.05251364 +H 11.43739700 10.35962900 5.68700520 0.00466081 -0.48015391 -0.61759587 +N 11.43453060 10.96587140 6.48944780 -0.01408694 0.44604855 0.72661144 +O 11.59484100 9.78070980 12.14236340 0.21787910 -0.08907706 -0.09435827 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=0.1 energy=-132.47036156 stress="0.00018440338359979147 2.127276703300151e-05 -6.341020626631778e-05 2.127276703300151e-05 0.0001935646706947629 6.878145553327e-05 -6.341020626631778e-05 6.878145553327e-05 0.00017550039511848555" free_energy=-132.47036156 pbc="T T T" +C 9.11042060 9.54059760 12.52469620 0.05585685 0.40211754 -0.29076436 +C 10.26080820 10.55214560 12.50723100 -0.13937962 -0.13944863 0.11149190 +C 7.75709300 10.21789240 12.71668540 -0.00934839 -0.04701418 -0.01304708 +C 10.76963900 9.38046340 7.37722700 -0.08586582 0.20996407 -0.17783937 +C 9.84144260 10.54013720 7.77671860 0.62319239 -0.13874772 0.54149360 +C 11.17172720 9.41891380 5.90239920 -0.12186436 0.06529215 0.14481399 +H 9.12343400 9.00329420 11.56652480 -0.00256223 -0.08880814 -0.09254063 +H 9.28397740 8.79748920 13.30464900 0.06696860 -0.27776328 0.29528661 +H 9.99554560 11.40647640 11.87066200 -0.00870049 0.04904636 -0.08430967 +H 10.43251400 10.94474720 13.52623560 0.03478196 0.03038916 0.06092827 +H 7.54542260 10.90473660 11.88784100 0.00452231 0.06889236 -0.09874743 +H 6.94244400 9.48585340 12.75874380 -0.07887967 -0.09331791 0.01224290 +H 7.72295600 10.79898100 13.64443400 0.00832034 0.09504447 0.18479422 +H 11.72682000 9.24672460 12.45019820 0.21442855 -0.66870744 0.44306454 +H 11.66796180 9.41663680 8.01021760 0.10059153 0.00941549 0.09376398 +H 10.26881860 8.43009280 7.60695560 -0.08451263 -0.16345428 0.03156655 +H 8.94702960 10.52873840 7.16164100 -0.47602305 -0.00846284 -0.27820556 +H 10.35127080 11.49217860 7.56653460 0.05218902 0.11289265 -0.06161666 +H 10.29179800 9.33271320 5.25151680 -0.08932066 -0.00274427 -0.08307746 +H 11.67439280 10.36288560 5.65470720 0.05808146 0.10140699 -0.02757277 +H 11.85328740 8.60335980 5.64893680 0.14565373 -0.17561957 -0.06220360 +H 10.25074900 10.44179740 9.78517620 0.55588456 -0.08426841 0.33773643 +H 8.84065600 9.74811580 9.37651880 -0.04904233 -0.06190138 0.06395725 +N 9.44027800 10.55491180 9.19289720 -0.59104501 0.11912385 -0.57368258 +O 11.47481860 10.02500240 11.95300800 -0.18392706 0.68667295 -0.47753308 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=0.1 energy=-132.45782199 stress="0.0002996431003719712 5.935208313832363e-05 -2.277934250580721e-05 5.935208313832363e-05 0.00017489066833348713 8.700042067172323e-05 -2.277934250580721e-05 8.700042067172323e-05 0.0001624558907057546" free_energy=-132.45782199 pbc="T T T" +C 9.15555320 9.56325540 12.05453800 0.11871331 -0.07327559 -0.12239543 +C 10.36941640 10.47519740 12.09126680 0.27998272 0.07426464 0.06767100 +C 7.84780320 10.31869500 12.23894380 -0.02247384 0.00571083 -0.03429179 +C 10.07426400 9.39071740 7.42968640 -0.13193194 -0.12767195 0.24861834 +C 10.34292080 10.53241720 8.40762740 0.17642911 0.30253286 0.00556998 +C 8.74726480 8.68473160 7.72268940 0.19913954 0.02119832 -0.04756688 +H 9.15826700 9.02630060 11.09327540 -0.04565109 -0.01783801 -0.06264999 +H 9.26699980 8.79607200 12.83195700 -0.01715803 -0.16249374 0.17598192 +H 10.27003120 11.28444040 11.35951020 -0.04607697 0.12881307 -0.14245883 +H 10.46212240 10.95659880 13.08318440 -0.02170261 -0.00668229 0.06531804 +H 7.69067720 11.03185400 11.41980880 -0.01527842 0.09615618 -0.07768044 +H 6.99130340 9.63544300 12.24981500 -0.09814926 -0.07244217 0.01146614 +H 7.83637960 10.88328360 13.17950800 -0.00249004 0.06691901 0.11628737 +H 11.73535400 9.08936400 12.35443620 0.09674676 -0.42972383 0.35913252 +H 10.07380840 9.78439060 6.40785180 0.00043715 0.09204587 -0.28035775 +H 10.90386180 8.67118180 7.48926360 0.09135597 -0.09921191 -0.01243137 +H 10.30296360 10.14913000 9.43188520 -0.03835871 -0.11205397 0.14797848 +H 9.52884380 11.27816800 8.32637560 0.03116791 -0.02094143 -0.03081901 +H 8.76602320 8.20511540 8.70998760 0.00757357 -0.03732352 0.11488655 +H 7.91173980 9.39338900 7.71791080 -0.14747471 0.13083431 -0.01401547 +H 8.52877120 7.90682880 6.98377280 -0.03525610 -0.11217842 -0.11265880 +H 11.81357640 11.46270220 7.30144240 0.05667756 0.03686639 -0.04061043 +H 12.38641940 10.65284100 8.60914920 0.31712709 -0.27222657 0.12910147 +N 11.62776160 11.23744560 8.28113900 -0.54151968 0.20239854 -0.14931819 +O 11.60155220 9.81751640 11.73917560 -0.21182930 0.38632340 -0.31475744 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=0.1 energy=-132.44167324 stress="0.00020299272613128375 4.231724462821472e-05 -1.783588627434302e-05 4.231724462821472e-05 0.0002139099557131673 0.00010146744615386165 -1.783588627434302e-05 0.00010146744615386165 0.00020934896043640983" free_energy=-132.44167324 pbc="T T T" +C 9.17484540 9.48366720 12.24827380 -0.14772324 0.23233973 0.19046095 +C 10.36440460 10.36153900 12.60600060 0.03549938 0.07799234 0.10478112 +C 7.83936880 10.20284180 12.46372900 0.10360141 -0.36530632 0.36131940 +C 10.80295500 10.45582840 8.02833800 0.06681497 0.19857247 0.12883264 +C 9.72198080 9.55043140 7.43898060 0.08117225 0.00905526 -0.03016377 +C 10.23268560 11.53508260 8.95711580 0.25328164 -0.48639744 0.10073499 +H 9.27323740 9.17808380 11.20456700 0.03168101 -0.10145309 -0.33166883 +H 9.21095940 8.56405260 12.85057780 -0.01713574 -0.12603882 0.08107056 +H 10.32142620 11.30858220 12.04966600 -0.04136977 0.06872761 -0.03400880 +H 10.34292760 10.61778760 13.68446640 -0.03904388 0.00287086 -0.00140934 +H 7.75988860 11.08691780 11.83343620 -0.01539393 0.32134995 -0.22184627 +H 6.99456380 9.54364960 12.22817980 -0.06720105 -0.03081854 -0.03230660 +H 7.72173900 10.52237260 13.51369060 0.01624182 0.00489624 -0.07501738 +H 11.72788420 8.95103600 12.73159300 0.00837821 -0.08474381 0.05288984 +H 11.53458140 9.83962960 8.57734380 0.00645115 -0.02544578 0.04209479 +H 11.36246640 10.93640220 7.21084980 0.03977104 0.03222397 -0.11571272 +H 8.93722120 10.17378780 6.98642640 -0.09207089 0.04135840 -0.12105469 +H 9.23263380 9.01109860 8.25884760 -0.13126957 -0.14424113 0.18661772 +H 9.59090700 12.22507180 8.41597760 -0.27364447 0.29340279 -0.23756631 +H 9.63334740 11.07470760 9.75423380 -0.07219988 -0.00737538 0.06211866 +H 11.02899740 12.11106720 9.44045580 0.10040325 0.08683812 0.04025127 +H 10.91391440 8.00765240 6.80316960 0.47550102 -0.37167070 0.26029814 +H 10.50838240 9.04259400 5.61739700 0.08199163 0.04939900 -0.15559785 +N 10.15325160 8.56479680 6.44493160 -0.54441331 0.33501816 -0.15096760 +O 11.62509340 9.78923740 12.25082640 0.14067695 -0.01055390 -0.10414993 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=0.1 energy=-132.45136391 stress="0.00018687112027043754 5.487166574438133e-05 3.0434403652484007e-05 5.487166574438133e-05 0.0002968033572744042 -4.7500842923297265e-05 3.0434403652484007e-05 -4.7500842923297265e-05 0.00018076887169617102" free_energy=-132.45136391 pbc="T T T" +C 8.98503580 9.66991840 12.23244000 -0.01564213 0.19307168 0.16613297 +C 10.21906440 10.56376100 12.11827680 -0.10846543 -0.25025020 0.13798364 +C 7.70613000 10.47464440 12.47119820 0.10956420 -0.12864250 -0.14627517 +C 9.93937240 9.19818760 7.72790700 0.41896086 -0.06614319 0.11332701 +C 10.69165020 10.49924420 8.02287240 -0.07349035 0.16403155 -0.07612574 +C 10.41140300 8.03475800 8.60063980 -0.12634937 0.03284622 -0.03609711 +H 8.89471200 9.07667600 11.31697460 -0.01572419 -0.12178708 -0.20105920 +H 9.13320460 8.95200300 13.05811440 0.02693315 -0.00906956 0.02151511 +H 10.09764360 11.27907600 11.29851200 -0.04126680 0.13657054 -0.18201640 +H 10.34620160 11.15110720 13.04270100 -0.00871305 0.10934715 0.14494043 +H 7.51181640 11.15991060 11.63573540 -0.02891029 0.06684346 -0.08467810 +H 6.83425180 9.81869180 12.57402580 -0.08879006 -0.06348830 0.00583576 +H 7.77827440 11.07759420 13.38004060 0.01301530 0.13819517 0.22589124 +H 11.59761520 9.22321380 12.54568020 -0.03617065 0.04561833 -0.03672866 +H 8.86856460 9.36550600 7.86786200 -0.36016587 0.06242820 0.05088042 +H 10.07914740 8.94401800 6.66950840 -0.00571498 -0.04771067 -0.23016240 +H 11.77660100 10.32772160 7.96545280 0.08985359 -0.05792158 -0.02849801 +H 10.50091120 10.79973720 9.06287640 -0.01596110 0.01935903 0.12122059 +H 11.45641580 7.77910900 8.39577340 0.18552881 -0.01091978 -0.07052410 +H 10.35275460 8.28518120 9.66573640 -0.01751973 0.05251823 0.15646058 +H 9.81144960 7.13271400 8.43059640 -0.06992547 -0.09593420 -0.02415001 +H 9.38528240 11.83803260 7.16891280 -0.48722035 0.09555540 0.02266236 +H 10.62361740 11.43389160 6.19261180 0.01154504 -0.00456642 -0.09287985 +N 10.37982420 11.64861760 7.16137120 0.47554553 -0.14519823 0.08617346 +O 11.41333180 9.84049740 11.81406040 0.16908337 -0.11475325 -0.04382884 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2,4-trimethylbenzene perturbation=0.1 energy=-206.47279531 stress="0.0003068245370816486 1.1160885615139791e-05 -7.733523157898274e-06 1.1160885615139791e-05 0.000300002854716478 -1.0097987818547502e-05 -7.733523157898274e-06 -1.0097987818547502e-05 0.00024150127706070194" free_energy=-206.47279531 pbc="T T T" +C 9.43712440 12.00953540 8.02359420 -0.12036026 0.04405475 -0.04335488 +C 10.59216100 11.10670160 7.60985220 -0.11597520 -0.02972417 0.55906865 +C 8.09854160 11.54837780 7.44904940 0.11674767 -0.02969385 0.34791643 +C 11.91209560 11.48492920 8.26631920 0.19145329 0.07817518 0.05962889 +C 9.18866760 8.44180800 10.89422460 -0.22294223 0.39589039 0.05868585 +C 9.21104280 9.77553060 11.37823260 0.30982705 -0.27986009 -0.00503802 +C 11.45810960 8.05279420 11.75718260 -0.41594849 0.38814636 -0.09430423 +C 10.29518200 7.61890280 11.09432720 0.35823905 0.06443999 0.18282044 +C 10.37807180 10.21886280 12.01887540 -0.31906419 -0.05851593 -0.13265814 +C 11.47460620 9.38400580 12.20873500 0.12304222 -0.44136190 -0.09737849 +C 7.97698820 7.92136740 10.17515760 -0.01102803 -0.15065388 -0.00649521 +C 8.01504060 10.67485180 11.24844360 0.05420274 -0.17115271 0.31415257 +C 12.62619300 7.13368220 11.95321980 -0.07620468 0.03244805 0.05248402 +H 9.37708800 12.02193540 9.13023260 0.01832334 -0.03537038 0.00052504 +H 10.32411140 10.07567200 7.88676860 -0.02270898 -0.08373167 -0.00895055 +H 10.67711700 11.13986080 6.52635860 0.04411018 0.01241522 -0.51302517 +H 8.13306700 11.55344700 6.36114860 0.02098642 -0.00190802 -0.38642033 +H 7.85809760 10.52982800 7.78589680 -0.01205446 -0.06192040 0.01524614 +H 7.27980800 12.20515800 7.77130180 -0.08676945 0.08362561 0.03856626 +H 11.85379380 11.39785980 9.36303940 -0.04658598 -0.01500602 -0.00433299 +H 12.18880780 12.52134980 8.02510000 -0.01191157 -0.01053339 -0.00630161 +H 12.72864360 10.83020540 7.92959760 0.01142781 -0.02595092 -0.01582607 +H 9.05351680 13.94070800 7.84483640 -0.07352565 0.05237522 0.02719527 +H 10.25405860 6.59178480 10.73366380 -0.02124334 -0.17488384 -0.07682256 +H 10.41289800 11.24184920 12.38836300 0.02818518 0.17254316 0.07070384 +H 12.35874700 9.75656860 12.72291180 0.11994778 0.09172586 0.07793937 +H 8.06560520 6.84759060 9.97004040 0.01954980 -0.06577648 -0.01578114 +H 7.05299740 8.07553840 10.74768480 -0.08051347 0.03076279 0.10354833 +H 7.82851660 8.42728420 9.21136220 0.00040006 0.09539557 -0.12965678 +H 7.60125520 10.67558860 10.24148860 -0.14039274 -0.00900307 -0.34019768 +H 7.20463500 10.35402880 11.92546720 -0.01837715 -0.01126091 -0.01601927 +H 8.27109040 11.70265180 11.51195960 0.04441644 0.23635056 0.06045436 +H 12.29528120 6.12562180 12.22481940 -0.03663730 -0.16523624 0.02128027 +H 13.22437180 7.04599520 11.03884420 0.11095648 -0.01796272 -0.16556227 +H 13.28414200 7.49644160 12.74715900 0.14935834 0.06254277 0.12984876 +O 9.75955780 13.33760340 7.56002820 0.11106931 -0.00138491 -0.06193914 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2,4-trimethylbenzene perturbation=0.1 energy=-206.47980054 stress="0.0003450050342914104 5.267990988275442e-05 1.8561711370591984e-05 5.267990988275442e-05 0.00024369876262770644 4.516081377087587e-06 1.8561711370591984e-05 4.516081377087587e-06 0.00020642098736583936" free_energy=-206.47980054 pbc="T T T" +C 9.14144820 12.18309760 8.41780460 -0.15349624 -0.20432282 0.05033348 +C 10.33255640 11.57662600 7.69791800 0.29656885 0.10825028 0.00278587 +C 7.87513660 11.34427960 8.25011720 0.38863909 -0.07253297 -0.17779308 +C 11.63819920 12.35238680 7.91168880 -0.27345263 -0.06312411 -0.61296668 +C 10.62433840 7.73658540 10.71486380 -0.11180577 0.12809897 0.06565334 +C 11.25903340 8.98919400 10.53486040 -0.19462382 -0.05344391 0.11409946 +C 9.03008860 8.75150660 12.28382740 0.14048799 0.02567099 -0.10319615 +C 9.52466820 7.64028220 11.58662180 0.38364131 0.48893507 -0.17836825 +C 10.75064780 10.10339340 11.22380180 -0.08113945 -0.60359789 -0.07992579 +C 9.65651780 9.99086780 12.07679700 -0.09050221 -0.25030218 0.02776771 +C 11.11503120 6.52096920 9.97502600 0.07002735 -0.00212492 0.45428746 +C 12.44945820 9.12265540 9.62693480 0.02514770 0.29396039 0.37519072 +C 7.89304160 8.60675180 13.25280240 0.01933983 0.04567454 0.17679167 +H 9.38548380 12.24498680 9.49437640 0.02186642 0.01230895 0.14083695 +H 10.45306620 10.54411820 8.04708340 -0.02077429 -0.15104153 0.08777150 +H 10.09804760 11.51916060 6.62520920 -0.02871339 0.02642759 -0.13084788 +H 7.63593140 11.23101720 7.18341800 -0.03095498 -0.00593438 -0.05247486 +H 8.01392100 10.34764700 8.68861740 0.01272952 -0.09600708 0.05163429 +H 7.02611140 11.81062840 8.74684620 -0.32611208 0.18211489 0.19274069 +H 11.87271320 12.43991220 8.96698460 0.11863791 0.04239634 0.52820059 +H 11.55585560 13.36636360 7.49814920 0.00034746 0.03139355 0.02369560 +H 12.48165840 11.85258540 7.41477740 0.02425593 -0.02837157 -0.00070738 +H 8.20074800 13.91125500 8.33316160 -0.08430076 0.04468970 0.04521274 +H 9.05136160 6.67533620 11.72529380 -0.15957920 -0.31934067 0.03809593 +H 11.22342500 11.06358900 11.08394740 0.20655474 0.42245551 -0.05541506 +H 9.28417180 10.87009100 12.59831120 -0.05497204 0.15790785 0.08420089 +H 10.56301380 5.62528280 10.28294400 -0.04781126 -0.07123671 -0.01476845 +H 11.00701560 6.63449340 8.89633000 -0.02898079 0.04162022 -0.38701987 +H 12.18371760 6.33881100 10.17185200 0.01952562 -0.01241469 -0.02480900 +H 13.27687020 8.48435120 9.95814420 0.15113215 -0.13217971 0.04781868 +H 12.21801440 8.83049560 8.60393180 -0.09068157 -0.11503014 -0.41023454 +H 12.81632840 10.15863560 9.60975340 -0.00914030 -0.03100361 -0.02846400 +H 7.27252980 7.73559580 13.02628300 -0.09813851 -0.17217647 -0.06929519 +H 8.26175680 8.47889960 14.28507740 0.02454966 0.00519933 -0.01988795 +H 7.24282460 9.48870320 13.25711620 -0.06268172 0.13833565 -0.02163284 +O 8.96751080 13.50770660 7.89494720 0.04440945 0.18874555 -0.13931060 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2,4-trimethylbenzene perturbation=0.1 energy=-206.45688849 stress="0.00035071861160938995 1.875929882499007e-05 -8.444250043571727e-06 1.875929882499007e-05 0.00024638978928733104 1.0260785101077916e-05 -8.444250043571727e-06 1.0260785101077916e-05 0.00021869509606565346" free_energy=-206.45688849 pbc="T T T" +C 9.28747860 12.28810980 8.04579380 -0.06583204 -0.05516718 -0.59615057 +C 10.36197800 11.36071440 7.47136500 0.06134740 0.36730237 0.18202230 +C 7.87355480 11.86157520 7.64365700 0.36566369 -0.20203329 0.09142116 +C 11.76638680 11.66843660 7.99294840 -0.16054302 0.04305417 -0.06090462 +C 10.38529180 9.60166760 11.69964680 0.05306900 -0.20204088 0.09449073 +C 10.93589620 8.55789200 12.48182380 -0.27604424 -0.18777452 -0.39604180 +C 9.27832060 7.96153420 10.23364360 0.19425194 -0.02699905 0.29243010 +C 9.56866520 9.27796780 10.60572300 0.04338867 0.13266923 0.05820253 +C 10.62818100 7.23428760 12.11048300 0.47748199 0.41070174 0.65326999 +C 9.83022740 6.94021420 11.02554220 -0.46112509 0.01172172 -0.64677921 +C 10.67140280 11.03722820 12.03734920 -0.07131854 0.01731510 0.03739101 +C 11.81323980 8.84409800 13.66487000 -0.18495202 0.27935556 -0.16887986 +C 8.43961080 7.66306060 9.02504120 0.03026118 0.12935534 0.03263828 +H 9.36896560 12.28340300 9.13992860 0.02823278 0.01962284 0.37855932 +H 10.09198320 10.32953800 7.71164000 -0.07756655 -0.28204992 0.07388557 +H 10.33442640 11.45394780 6.37843100 -0.03031267 0.01864071 -0.18831607 +H 7.77703520 11.83766660 6.55338000 -0.00423974 0.02411418 -0.17385567 +H 7.65146880 10.85522360 8.02997460 -0.03217897 -0.01680851 0.02330690 +H 7.12591720 12.54746800 8.04548260 -0.22747076 0.19743976 0.11350023 +H 11.81968400 11.51561980 9.07721540 0.01578332 -0.02996173 0.16235155 +H 12.04092660 12.71015260 7.78573960 0.01204361 0.05106728 -0.03282818 +H 12.51346100 11.01600040 7.52868560 0.10088528 -0.08548066 -0.06188620 +H 8.92308460 14.22148260 7.91083880 -0.27998656 0.27391638 0.15098249 +H 9.14310240 10.09936420 10.02314180 -0.01728142 0.00997949 -0.01773804 +H 11.04145020 6.42476520 12.71495960 0.01340056 -0.09792861 0.01659790 +H 9.61555520 5.90305960 10.77020640 -0.00274380 -0.14775097 -0.00027251 +H 10.16508400 11.72143860 11.34766600 -0.05561475 0.05361283 -0.07478821 +H 10.34574840 11.29098700 13.05811840 -0.01821343 -0.00952955 0.05014231 +H 11.74649320 11.25781680 11.99246860 0.13716795 0.01112126 -0.00700195 +H 12.71258720 9.39867420 13.36659100 0.15614469 0.05562513 -0.02298848 +H 11.29507680 9.47705640 14.40068540 -0.02683086 0.01703119 0.08953888 +H 12.12511420 7.92794680 14.16045380 0.10431584 -0.29405157 0.16413321 +H 7.63551860 8.39985380 8.90202020 -0.07703119 0.05412356 -0.00453831 +H 9.04490660 7.69465000 8.10873580 0.07584344 -0.00920550 -0.12496306 +H 7.98689680 6.67111180 9.08482820 -0.09927161 -0.21427165 0.00635148 +O 9.58343620 13.61490280 7.55416840 0.29927589 -0.31671626 -0.09328316 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2,4-trimethylbenzene perturbation=0.1 energy=-206.49447073 stress="0.0002816189826654098 1.1387801920920404e-05 6.5117415049974995e-06 1.1387801920920404e-05 0.0002502108973477789 2.82548749072347e-06 6.5117415049974995e-06 2.82548749072347e-06 0.0002816015501304212" free_energy=-206.49447073 pbc="T T T" +C 9.26330080 12.17778760 8.51246620 -0.01939158 0.00150919 -0.43742496 +C 10.35058800 11.47588960 7.70582220 0.02417595 0.13488869 0.07309784 +C 7.87955120 11.61455260 8.23038880 -0.10234860 0.01053455 0.05739710 +C 11.75710080 11.94732140 8.05409680 -0.03816752 0.12262857 0.02025263 +C 11.19786400 8.86229980 11.02185800 0.30866977 0.18709071 0.36745254 +C 10.65900000 8.96437800 12.32793820 -0.13601494 -0.09864752 -0.33168651 +C 9.03164000 8.11723860 10.15376940 -0.32201342 -0.04783840 0.12413827 +C 10.38267820 8.43976300 9.97865100 -0.15784343 -0.12817508 -0.40278380 +C 9.31055560 8.64366360 12.50637120 -0.28076261 -0.07185837 0.02035378 +C 8.49427340 8.23022820 11.44535160 0.53643118 0.11607480 -0.11487980 +C 12.64081280 9.21871140 10.76635260 -0.24677901 -0.20354818 -0.15282680 +C 11.50235080 9.40414540 13.48314680 0.08695431 0.04424692 -0.02246562 +C 8.18144380 7.64208820 8.99794780 0.12839345 -0.02134031 0.23719917 +H 9.49061980 12.06145480 9.58044920 0.07697490 -0.03984751 0.34638258 +H 10.25985860 10.40106520 7.88743800 -0.02236521 -0.24711056 0.04348407 +H 10.14718880 11.63893240 6.63714640 -0.04876881 0.03854640 -0.09942012 +H 7.64027820 11.67853680 7.16148660 0.01750272 0.02189890 -0.11972429 +H 7.81232680 10.56549720 8.54144280 0.01259238 -0.13207703 0.05067871 +H 7.10578960 12.16841260 8.78265140 -0.03564257 0.03858625 0.04880121 +H 11.97507160 11.77946520 9.11622740 0.01541247 -0.03136822 0.13679324 +H 11.87153560 13.02077500 7.85842140 -0.01251661 0.05877436 -0.01603870 +H 12.51766700 11.41635860 7.47385800 0.11874435 -0.11705561 -0.11935134 +H 8.64036500 14.04461540 8.63197160 -0.21836382 0.15468624 0.15733933 +H 10.81140540 8.35543980 8.97191300 0.00580637 0.02104704 0.08955213 +H 8.87474220 8.72009060 13.50810620 0.03411818 0.00824329 -0.02070198 +H 7.44874600 7.99399480 11.62127780 -0.20570719 -0.03825384 0.04591498 +H 12.88151240 9.13961240 9.69968280 0.02577909 0.00945690 -0.06583104 +H 12.86797960 10.23797800 11.08919420 0.05349266 0.26100211 0.08231795 +H 13.32014000 8.55523240 11.31346300 0.13392789 -0.11989894 0.12027042 +H 12.38915240 8.76789740 13.60247280 0.11826116 -0.08149056 0.01473640 +H 11.87304120 10.43014000 13.34944980 0.04510860 0.11720977 -0.01914580 +H 10.94041360 9.37197060 14.41875840 -0.11856722 0.00229940 0.18407581 +H 8.48128480 8.11455580 8.05725840 0.04802557 0.07076260 -0.16007114 +H 8.27457280 6.55369460 8.86211900 0.01657066 -0.05783044 -0.01911742 +H 7.11903800 7.85680000 9.16791620 -0.06944704 0.03009587 0.01179249 +O 9.33587980 13.57177740 8.15452940 0.22775791 -0.01324199 -0.13056134 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2,4-trimethylbenzene perturbation=0.1 energy=-206.52887817 stress="0.0002899161328219027 5.3161841768400374e-05 4.922701965318805e-05 5.3161841768400374e-05 0.00017258329475681238 -1.2826663261219397e-05 4.922701965318805e-05 -1.2826663261219397e-05 0.00025912776070387164" free_energy=-206.52887817 pbc="T T T" +C 9.32288180 11.86071500 8.61559680 0.00119411 -0.13851615 0.10887771 +C 10.45442580 11.07858000 7.97741760 0.37830588 -0.20453698 -0.04930327 +C 7.96253840 11.28533560 8.27004080 -0.22440338 -0.01007982 -0.05196806 +C 11.85340620 11.51907040 8.42411680 -0.64897477 0.26150237 0.33597995 +C 10.67199760 9.43499240 11.75954260 -0.45085592 0.17467590 0.27324895 +C 9.25643120 9.39156520 11.83669560 0.20741096 0.05872279 0.04040322 +C 10.62918900 7.91831340 9.83098980 -0.15884608 0.08086394 0.16523089 +C 11.31775920 8.70354560 10.77317740 0.02169515 -0.37549576 -0.48165502 +C 8.56987420 8.60379060 10.90653620 -0.28059350 0.19950250 0.29626458 +C 9.22888500 7.88095140 9.92076700 0.50302098 0.01677888 -0.01318873 +C 11.45880200 10.27328040 12.72196120 0.17004972 0.08204508 0.02525751 +C 8.51775340 10.18439300 12.88615280 0.10123002 -0.15772507 -0.11408865 +C 11.36675340 7.15265980 8.76533480 -0.03550145 0.39551786 -0.04092134 +H 9.45469600 11.82274500 9.71370480 0.02178536 0.00303982 0.14131230 +H 10.31531880 10.01250800 8.21745360 -0.04599992 0.03314316 0.02044040 +H 10.36427080 11.17099800 6.88454200 -0.04134568 0.03720464 -0.11383274 +H 7.80724720 11.27260460 7.18321640 0.02294626 0.01627326 -0.11163603 +H 7.86270880 10.26100540 8.64732180 0.03093561 -0.11685562 0.05353759 +H 7.14968080 11.87676740 8.71811780 -0.02681742 0.06569632 0.04402473 +H 11.95699960 11.40283220 9.51391000 0.03140789 -0.02685659 0.02614731 +H 12.01747860 12.57440440 8.18853920 0.05648928 0.16656154 -0.06262814 +H 12.62988580 10.93387260 7.95012160 0.39785652 -0.33795751 -0.27511865 +H 8.70401700 13.72967460 8.52276460 -0.07259911 0.04302921 0.04644395 +H 12.40373620 8.75404860 10.70837860 0.19269190 0.01805013 0.00658516 +H 7.47722340 8.57545160 10.95977560 0.00241723 -0.03198609 -0.02959215 +H 8.65963140 7.29965000 9.20402280 -0.15534341 -0.17361997 -0.18897145 +H 12.53712080 10.20576220 12.52738040 0.02729009 -0.02226019 -0.03003404 +H 11.18070720 11.33589380 12.66583220 -0.05598784 0.08409576 -0.04328428 +H 11.29202140 9.97074520 13.76428400 -0.05152055 -0.07048213 0.12338246 +H 8.80674720 9.88169580 13.90443920 0.02917415 -0.02183722 0.03819967 +H 8.72845780 11.26068120 12.81046280 0.03606216 0.09272363 -0.03065519 +H 7.43659960 10.04676300 12.79182520 -0.15343215 -0.01556540 -0.01220819 +H 12.27860400 7.68260300 8.45469280 0.03216918 0.00202582 0.00463462 +H 11.66581560 6.16517200 9.11551900 0.11312679 -0.36590804 0.14535550 +H 10.74306280 7.01162100 7.87598020 -0.08613600 -0.03341233 -0.10860097 +O 9.44782540 13.21642740 8.16692520 0.11109794 0.27164226 -0.13763961 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2,4-trimethylbenzene perturbation=0.1 energy=-206.45924355 stress="0.0003138237591739049 1.1670373763576516e-05 -2.8238153904286457e-05 1.1670373763576516e-05 0.00019483496135659002 3.619412444743121e-05 -2.8238153904286457e-05 3.619412444743121e-05 0.00027628497024190257" free_energy=-206.45924355 pbc="T T T" +C 9.25529000 12.19223000 7.93899340 0.11094699 0.07599235 0.18932247 +C 10.42772920 11.39356400 7.39365800 0.07554662 -0.21639676 -0.10427600 +C 7.90870600 11.67948220 7.45911820 0.14345999 -0.22242886 -0.01092388 +C 11.76278480 11.73295780 8.04005240 0.12204721 -0.04758988 0.07739082 +C 10.03461820 9.64594920 11.78160500 0.03699475 -0.10347636 0.04877340 +C 10.56224200 8.71493540 12.70560900 0.06129851 -0.00632310 0.03426623 +C 9.86759620 7.88078920 10.08429680 -0.12933339 0.29197001 -0.17668453 +C 9.69213240 9.20960100 10.49856980 0.04251824 -0.09760103 0.07874681 +C 10.72425720 7.38377320 12.29862980 -0.15164590 0.34924692 -0.20519488 +C 10.38572480 6.97558220 11.00708220 0.08047684 -0.23789110 0.10127924 +C 9.84424360 11.08369820 12.17118800 -0.13835852 0.03736409 -0.00968899 +C 10.94089480 9.14296400 14.10058840 -0.43023976 -0.21390387 -0.10074034 +C 9.52846720 7.47217120 8.67507120 0.06339632 -0.06731019 0.04981953 +H 9.29189220 12.14211900 9.04759560 -0.03862951 -0.02590061 0.02315832 +H 10.21519280 10.32179980 7.53035200 -0.03724272 -0.04113945 0.00760123 +H 10.47872080 11.56329600 6.30734940 -0.04114926 0.03305789 -0.10107460 +H 7.86985040 11.68390860 6.36513080 -0.02682097 0.00779319 -0.19258046 +H 7.74089480 10.64922160 7.80804700 -0.02885493 -0.02536093 0.00846462 +H 7.09125920 12.29710960 7.83757240 -0.21967853 0.16104501 0.09985226 +H 11.75388200 11.48557180 9.11017020 -0.01912020 -0.02613011 0.11999515 +H 11.98801820 12.79867620 7.94676640 0.01491526 0.19727130 -0.03816611 +H 12.59522820 11.17406760 7.58704020 -0.05356991 -0.02938639 -0.04360409 +H 8.76606400 14.10236420 7.91484820 -0.15254640 0.12360428 0.07563515 +H 9.27146580 9.93381740 9.79958920 -0.02662317 0.03187234 -0.06686921 +H 11.11509360 6.65938140 13.00443080 0.12352567 -0.19857395 0.19112440 +H 10.52438260 5.93068900 10.71566440 0.00502245 -0.00587726 0.01477178 +H 9.41428700 11.66958200 11.34795260 -0.01251087 -0.00113123 -0.02481546 +H 9.17736540 11.18807480 13.04182740 -0.02407617 -0.01280752 0.02116435 +H 10.79399060 11.55516760 12.45263360 0.16083840 0.06663172 0.04171436 +H 11.71609320 9.90929940 14.09826060 0.26636138 0.27276478 -0.01667257 +H 10.07445900 9.56523900 14.63895880 0.04357688 0.01513464 -0.01482428 +H 11.30403060 8.29098560 14.68109240 0.09292768 -0.12547663 0.10844205 +H 8.70683360 8.06774040 8.26197000 -0.11534030 0.09249087 -0.01265503 +H 10.38916800 7.60672900 8.00271500 0.08699044 0.01470436 -0.03360086 +H 9.24013000 6.41594900 8.61969960 -0.02637625 -0.11265076 0.00239129 +O 9.47309060 13.55652100 7.53910240 0.14127314 0.04641223 -0.14154216 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2,4-trimethylbenzene perturbation=0.1 energy=-206.55576108 stress="0.00026128967591036766 -5.201791045882674e-05 2.9420102245945843e-06 -5.201791045882674e-05 0.00018397334362101812 -4.201366386584088e-05 2.9420102245945843e-06 -4.201366386584088e-05 0.00027399281346447674" free_energy=-206.55576108 pbc="T T T" +C 9.35376080 11.79350480 8.45727940 0.42335336 0.01117100 0.08521474 +C 10.52177420 10.96473300 7.91840440 -0.02828879 0.38895256 -0.03069672 +C 8.00945020 11.19292840 8.11292040 -0.09176010 -0.14151683 -0.11158891 +C 11.89656060 11.51482540 8.29994120 -0.29291976 0.12497641 0.08437792 +C 9.86768980 9.79554500 11.70064660 -0.12339937 -0.23290271 -0.09421909 +C 8.81566000 8.96616160 11.23681400 -0.01701782 0.23361250 0.13700106 +C 11.51493920 8.27952300 10.68175800 0.16568434 0.08817337 0.02525650 +C 11.18226120 9.43046880 11.41230160 0.15305914 -0.01042730 -0.00481959 +C 9.13572240 7.82569820 10.50406660 0.47125431 -0.02812706 -0.03939462 +C 10.46945180 7.48348040 10.22742820 -0.46817573 -0.13536474 -0.07045534 +C 9.57461740 11.04025500 12.48663980 0.08570965 0.00324694 -0.36444165 +C 7.38313920 9.31868920 11.52416660 0.03856629 0.01097670 0.09648666 +C 12.95487020 7.91610180 10.41561600 -0.18910067 -0.02056566 0.14224303 +H 9.46302380 11.85209860 9.55809920 -0.02515869 -0.02466007 0.07266250 +H 10.40695360 9.94706680 8.29448180 -0.02379473 -0.33509732 0.12269446 +H 10.42317040 10.92255660 6.82327200 -0.00555151 -0.02289011 -0.11756812 +H 7.88915300 11.12257620 7.02397720 -0.00326929 -0.01227912 -0.09996249 +H 7.90941120 10.18774500 8.54067180 0.00828506 -0.11244446 0.04708720 +H 7.18816600 11.80248700 8.50410820 -0.17404489 0.13795249 0.09258030 +H 12.01197980 11.53932800 9.39253400 0.01604089 0.00385003 0.08508686 +H 12.03302380 12.53658680 7.92337680 -0.00712933 0.03333612 -0.02267386 +H 12.69453140 10.89066420 7.89651200 0.22465292 -0.18410893 -0.11698067 +H 8.75410940 13.65556880 8.22110160 -0.30168205 0.21813901 0.12524389 +H 11.99213060 10.06977620 11.76735420 0.08364997 0.09834055 0.05159145 +H 8.33546780 7.18807100 10.13970940 -0.17607852 -0.14285567 -0.08379371 +H 10.67792240 6.58012320 9.64926400 0.03428793 -0.00909137 -0.01661971 +H 10.49222500 11.58667880 12.70895420 0.20590195 0.12622011 0.07630055 +H 8.91162220 11.71683040 11.92937840 -0.08872747 0.07805299 -0.04295143 +H 9.07479880 10.81714400 13.42746580 -0.20862122 -0.09793266 0.37890790 +H 7.18821180 9.39238200 12.60622900 0.01431606 -0.00091821 0.01936191 +H 7.10823640 10.29176220 11.09297080 -0.01172171 0.10983006 -0.04536820 +H 6.70006300 8.57002440 11.11318080 -0.09779272 -0.11830681 -0.06612339 +H 13.54872440 8.79802840 10.15555100 0.09714107 0.14879823 -0.04928253 +H 13.41615360 7.46201440 11.30634120 0.02923051 -0.00190311 0.04467392 +H 13.04001300 7.19012500 9.60013000 0.00074055 -0.06823283 -0.10859239 +O 9.49439360 13.11937080 7.91074680 0.28236034 -0.11600413 -0.20123842 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=0.1 energy=-133.66835435 stress="0.00029492440712563915 2.1869523962036336e-05 3.7436915020049705e-05 2.1869523962036336e-05 0.0001708268342246428 2.9239379349205893e-05 3.7436915020049705e-05 2.9239379349205893e-05 0.00037033685443726587" free_energy=-133.66835435 pbc="T T T" +C 8.98477180 8.88683200 11.98301040 -0.09369579 -0.04931206 -0.11899541 +C 10.11689720 8.05721800 11.38179260 -0.20375204 0.19794152 -0.17673863 +C 7.60408300 8.42739340 11.52003840 0.14990144 0.07310187 0.02815539 +C 11.50404800 8.50141780 11.82575100 -0.14293249 -0.49011054 0.21708481 +C 10.87000060 10.72234880 8.64358520 -0.11372754 0.23068613 -0.17118521 +C 10.65503760 10.87388340 7.14306720 0.21002846 -0.37633598 0.16303954 +H 9.04248920 8.80802600 13.08166400 0.01880302 -0.03758122 0.23184410 +H 9.93541880 7.00997640 11.64556160 0.01866660 -0.23390190 0.08265615 +H 10.02896400 8.11645080 10.28217260 0.02000946 0.01053566 0.00055505 +H 7.52565800 8.51556620 10.42967720 -0.01423043 -0.00468151 -0.12956561 +H 7.42035640 7.38486640 11.80267620 -0.03365379 -0.16112670 0.04396451 +H 6.81125000 9.04106720 11.96983700 -0.05323464 0.04746830 0.04529477 +H 11.60707960 8.41677480 12.91742360 0.02222704 0.03206877 0.06628354 +H 11.69183440 9.53063920 11.54903780 0.08639344 0.50949676 -0.13185466 +H 12.27446900 7.86742540 11.37580700 0.15751202 -0.07636662 -0.08388374 +H 8.53633260 10.81304540 11.98084160 -0.16262998 0.10303980 0.08849282 +H 11.58333940 9.91425660 8.85981040 0.14756920 -0.13459874 0.02375845 +H 9.92546900 10.49306380 9.14725340 -0.12158510 -0.04892599 0.08577378 +H 10.26270700 9.93398520 6.72104620 -0.01178148 -0.01576942 0.00220913 +H 11.62917760 11.07156720 6.65289840 0.11252657 0.02795982 -0.06750745 +H 12.21272220 12.13113980 8.94997540 0.29404237 0.06099933 -0.08610899 +H 9.91804660 12.62643880 7.45724980 0.01860564 0.08243757 0.05384310 +O 9.22608860 10.24935140 11.60015120 0.19796152 0.05082476 -0.16132272 +O 11.29556960 11.97292420 9.21685860 -0.23230867 -0.01913338 0.09612807 +O 9.72361360 11.89268280 6.84431500 -0.27071482 0.22128377 -0.10192079 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=0.1 energy=-133.99888376 stress="0.0003408958681017848 -8.37265868559602e-05 2.5370280325089113e-05 -8.37265868559602e-05 0.00028086805421945654 1.5198804978093461e-05 2.5370280325089113e-05 1.5198804978093461e-05 0.00024624426850206103" free_energy=-133.99888376 pbc="T T T" +C 9.23668380 9.14641420 11.59059300 0.02963721 -0.08751558 -0.10702902 +C 10.28475120 8.10100900 11.20794640 0.07953989 -0.00551736 0.14444700 +C 7.83426580 8.73832600 11.18259720 -0.19069977 -0.12399159 -0.08440310 +C 11.68263980 8.40629400 11.74059900 -0.07183811 -0.05252028 -0.00505310 +C 9.83383280 11.84722180 7.87457980 0.15774238 -0.07864322 -0.03048635 +C 11.15238960 11.10941400 8.09435780 -0.41502752 -0.10155170 0.17435239 +H 9.26598800 9.28316900 12.68129420 0.01093321 0.00488571 0.20636672 +H 9.95027260 7.12334600 11.58692520 -0.04715343 -0.09525702 0.05417683 +H 10.30606120 8.01451800 10.11362800 -0.00606504 0.00198183 -0.22966981 +H 7.77367680 8.55443580 10.09602520 0.03397495 0.00713358 0.00488395 +H 7.52639160 7.81158100 11.68755260 0.01772740 -0.03190116 0.01688343 +H 7.10446540 9.51717240 11.43697840 -0.03647096 0.08283720 0.03128190 +H 11.67473060 8.48154480 12.83549760 -0.00358338 0.00679953 0.13156033 +H 12.06907320 9.34874120 11.34328300 0.05157864 0.15887677 -0.06964844 +H 12.39517960 7.61867060 11.46770360 0.05011569 -0.09071787 -0.03491385 +H 9.03753600 10.61047160 10.22933560 0.01611623 -0.02367734 0.03950186 +H 9.64974460 11.97438720 6.79704240 -0.02974335 0.02880426 -0.15408918 +H 9.88419840 12.83780140 8.33979300 0.01483251 0.12188449 0.05521886 +H 11.89669940 11.52342860 7.41417820 0.29163802 0.17042540 -0.25946175 +H 11.01063880 10.04512500 7.80997220 -0.00785436 -0.09595076 -0.04483454 +H 8.48055200 10.41457300 7.95239920 -0.05277257 -0.23668143 -0.15994374 +H 11.02103700 10.89555480 10.05487980 -0.09994769 -0.06236494 0.06528543 +O 9.56990760 10.43208620 11.04356660 0.06603298 0.27573070 -0.12324604 +O 8.69985420 11.19342900 8.48393260 -0.07034790 0.13969701 0.26624599 +O 11.67512040 11.23492720 9.39698260 0.21163499 0.08723378 0.11257425 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=0.1 energy=-133.86282246 stress="0.00028775813104162855 -2.357634577212775e-05 -1.87213504495047e-05 -2.357634577212775e-05 0.00030388076675148053 -2.8372714599531375e-05 -1.87213504495047e-05 -2.8372714599531375e-05 0.0002719419409468392" free_energy=-133.86282246 pbc="T T T" +C 9.05658540 8.92033760 12.03839160 -0.03317258 -0.08393542 -0.11535219 +C 10.18835600 8.11030560 11.38513820 -0.27548140 0.00975278 -0.00904664 +C 7.67257000 8.42961020 11.60585680 0.22378233 -0.07562056 0.29854962 +C 11.56929780 8.52679860 11.84537600 0.29634024 0.14578396 0.07072255 +C 10.81198060 12.18148120 7.50407100 -0.07736804 -0.22459905 0.06512411 +C 10.53386420 11.74198920 8.93244900 0.25030457 0.09874303 -0.19023060 +H 9.14958400 8.81608840 13.13235860 -0.00712331 0.03072238 0.07464908 +H 10.02115460 7.04212640 11.59238820 -0.01894812 -0.09292262 0.03434471 +H 10.10134360 8.22317340 10.29222020 -0.01173806 0.01971200 -0.12171461 +H 7.55378160 8.52762180 10.52556180 -0.03344172 0.02539279 -0.35328815 +H 7.51717900 7.37378200 11.87363640 0.01145572 -0.03853698 0.00095830 +H 6.89583420 9.02718060 12.09026360 -0.14135094 0.10476529 0.07584855 +H 11.70241160 8.35980020 12.92317320 -0.02602676 -0.02672955 0.10192263 +H 11.73973620 9.59818520 11.66648440 -0.02876293 0.02571976 -0.02249836 +H 12.36172340 7.96787460 11.33063220 0.04310301 -0.06416018 -0.06489513 +H 9.13792580 10.45925240 10.82587840 -0.02580586 0.05505903 -0.44839731 +H 11.67020800 12.86451920 7.46771560 0.18221711 0.14028674 -0.00287947 +H 9.93477080 12.70075480 7.09869800 -0.07994370 0.04415251 -0.05485067 +H 10.31227300 12.60608360 9.56439980 -0.04980175 0.20323895 0.14258751 +H 11.42261600 11.23703720 9.35534100 0.08325915 -0.04575890 0.03149322 +H 11.90133300 10.69411600 6.79865980 0.34751296 -0.13129849 0.06976139 +H 9.50721560 10.23115540 8.27858040 0.01729959 -0.16415340 -0.17933917 +O 9.20136460 10.32306840 11.78911120 0.02874057 -0.04711272 0.46674182 +O 11.00947040 11.03654400 6.65256500 -0.36856629 0.14130933 -0.05982697 +O 9.39936120 10.88710380 8.98872840 -0.30648380 -0.04981068 0.18961579 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=0.1 energy=-133.69580225 stress="0.0002521100887106391 8.525364696171705e-06 -1.918290380785464e-05 8.525364696171705e-06 0.00032569507208228017 4.949697116439162e-05 -1.918290380785464e-05 4.949697116439162e-05 0.00024358895575765478" free_energy=-133.69580225 pbc="T T T" +C 9.05108520 8.87980020 11.94424880 -0.07794563 -0.14608447 -0.02594600 +C 10.15617900 8.00528840 11.36257860 0.16626446 0.10079827 0.07553642 +C 7.66794780 8.44354960 11.46234080 0.22337991 0.59105400 -0.13780714 +C 11.56822660 8.45557360 11.74981380 -0.12838219 -0.09158198 -0.55535583 +C 10.40057200 11.75643380 8.94867520 0.41963504 -0.04149002 -0.31522472 +C 10.86905980 10.48551380 8.24575920 0.00728841 0.15463094 0.56437561 +H 9.09454600 8.80344140 13.04750960 0.00831621 0.01557570 0.10820128 +H 9.98676900 6.97366200 11.70281600 -0.05058479 -0.08845160 0.03865446 +H 10.04583180 7.98820840 10.26672400 0.01963241 0.01907618 -0.07413107 +H 7.61519620 8.53725040 10.36921680 -0.01676924 -0.03478972 -0.08538798 +H 7.45442460 7.41695360 11.73781060 -0.07991329 -0.49101044 0.15225446 +H 6.88429700 9.08280780 11.89115400 -0.09161575 0.03202473 0.06869727 +H 11.70101040 8.46644380 12.82895220 0.04997198 -0.00686921 0.42784215 +H 11.76461940 9.46752880 11.37446300 0.02144917 0.06426108 0.01707362 +H 12.32406160 7.78370760 11.31439800 -0.01327666 0.00520544 0.04968656 +H 8.62775380 10.79991380 11.89486700 -0.47425801 0.37698557 0.22186017 +H 10.88550120 11.85610460 9.92888000 0.05427057 -0.00028118 0.15900689 +H 9.32185160 11.71655000 9.10048440 -0.27640978 0.03745248 0.01307634 +H 10.62634080 9.61429700 8.87381040 -0.00948547 -0.00070725 -0.02920774 +H 11.96943920 10.51394600 8.13106020 0.16491528 0.01799625 -0.01692572 +H 11.58902020 13.09417760 8.11491960 0.76388008 0.10494912 0.02747787 +H 10.22601660 11.17893680 6.56554040 0.00419360 0.17068062 -0.08304894 +O 9.33297600 10.24072280 11.55918060 0.44798935 -0.38241207 -0.24740546 +O 10.64741860 12.91372260 8.11689740 -0.89471742 -0.18185014 0.01699513 +O 10.23292000 10.30805860 7.00013900 -0.23782824 -0.22516231 -0.37029762 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=0.1 energy=-133.74703078 stress="0.0003763062649728062 -1.0881378353464488e-05 -3.840308190820906e-05 -1.0881378353464488e-05 0.00023115437161670512 8.603314903644861e-06 -3.840308190820906e-05 8.603314903644861e-06 0.0002321591547218263" free_energy=-133.74703078 pbc="T T T" +C 9.11523780 9.05394120 11.90319440 -0.16189688 -0.19645953 0.01073189 +C 10.22213720 8.21028920 11.27900600 -0.01623117 0.36516264 0.00626913 +C 7.73068100 8.65638780 11.39178840 0.17790389 0.45536837 -0.04575705 +C 11.59984760 8.49696980 11.85518920 0.18222027 0.00996938 0.14077132 +C 10.13399640 11.98610520 8.43112280 0.03205178 -0.04490018 0.39183280 +C 11.24047420 10.97665800 8.63968120 0.22719620 -0.06850915 -0.00328226 +H 9.14499000 8.92185740 13.00241400 0.00749861 -0.02855914 0.09643744 +H 9.96617580 7.15746420 11.42038660 -0.07526155 -0.29610663 0.04444840 +H 10.22231400 8.40362440 10.19780780 -0.01129846 -0.00214502 -0.16397836 +H 7.69089040 8.76323820 10.30010560 -0.00988392 -0.00466466 -0.09820856 +H 7.50180740 7.62645040 11.65265440 -0.09215551 -0.42202180 0.10193387 +H 6.94813660 9.29658000 11.82749360 -0.02425783 0.01450324 0.02481916 +H 11.63826840 8.28683940 12.93574800 -0.01946536 -0.01706302 0.03127796 +H 11.88721180 9.54833160 11.72079260 -0.04682387 0.04745073 -0.02984786 +H 12.36986780 7.88114460 11.37330020 0.04520023 -0.05893251 -0.05325534 +H 8.72632760 10.98745700 12.00481680 -0.14487065 0.07714612 0.09712154 +H 10.43861900 12.96762400 8.82570040 0.02574399 0.16901842 0.06681425 +H 9.23935720 11.65632060 8.97564840 -0.07043060 -0.01813188 0.02563040 +H 11.44084980 10.84845720 9.71140940 -0.02124193 0.03602586 0.09465511 +H 12.17816700 11.32881280 8.15775540 -0.00209771 0.05121578 -0.01182103 +H 10.46985900 12.49902160 6.56260600 -0.02231979 -0.01160958 0.01613408 +H 10.42859220 9.86449760 7.28364840 -0.12733419 0.02445607 -0.23202338 +O 9.40634480 10.42944520 11.59785580 0.21338965 0.09760788 -0.17157459 +O 9.75368660 12.06284440 7.06042420 -0.10889861 0.04276587 -0.48013516 +O 10.87908600 9.69838280 8.12881140 0.04326342 -0.22158727 0.14100623 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=0.1 energy=-133.62039983 stress="0.0003482954268308844 1.112260643967075e-05 -3.8090869138714126e-06 1.112260643967075e-05 0.0001744796524745295 7.271623395791847e-05 -3.8090869138714126e-06 7.271623395791847e-05 0.0002835960493376337" free_energy=-133.62039983 pbc="T T T" +C 8.98381900 8.79635140 11.98635840 0.00941205 -0.43068191 -0.17303053 +C 10.10891960 7.94443420 11.38595080 0.07931797 0.21565410 0.42885572 +C 7.60816520 8.33248320 11.50846680 0.12381903 0.05415593 0.02124036 +C 11.51190960 8.42523360 11.76727720 -0.25525496 0.08283845 0.01080876 +C 10.89979980 10.92855060 7.21760780 -0.41268751 -0.08856309 0.07890468 +C 10.27790140 10.95742660 8.60623860 0.25512472 0.00130785 -0.20398533 +H 9.03275820 8.70611020 13.08593080 0.03536487 0.00046709 0.19524837 +H 9.96121960 6.91048700 11.72288660 -0.04564070 -0.16259679 0.02846903 +H 9.99503340 7.93942320 10.29908860 -0.03758360 0.01174374 -0.35555915 +H 7.54252420 8.44199340 10.41837380 -0.02690575 -0.01094481 -0.10870093 +H 7.42045240 7.28159000 11.76777380 0.01610776 -0.06556963 0.03851921 +H 6.81206900 8.93687880 11.96105680 -0.11685810 0.06825680 0.05805776 +H 11.64644880 8.43437160 12.85809120 -0.00381516 -0.03039359 0.07508899 +H 11.67789280 9.44839700 11.41039920 0.03664898 0.07310853 -0.03609286 +H 12.28028660 7.77667600 11.33874180 0.15481737 -0.12878116 -0.08378328 +H 8.56519860 10.71726980 11.99340060 -0.29337995 0.27204620 0.16345292 +H 10.44948060 10.12091520 6.61139980 0.00490869 -0.04895584 -0.01551725 +H 11.97390220 10.75473680 7.28744140 0.31185066 -0.06597586 0.04574713 +H 10.45401380 10.00930300 9.11985760 0.01116981 -0.21697473 0.12064861 +H 9.18532740 11.08689980 8.52895080 -0.24633994 0.03563256 -0.03914542 +H 9.82931940 12.34272160 6.35194480 -0.03465016 -0.02705327 0.00256699 +H 10.95120780 12.75481220 8.83627800 0.02495059 0.22810346 -0.18200768 +O 9.23749580 10.14719620 11.60247200 0.29683764 -0.00416726 -0.23763628 +O 10.76784560 12.19926700 6.56853560 0.05982952 0.24968645 -0.14504232 +O 10.85532180 11.97527200 9.40738320 0.05295618 -0.01234321 0.31289250 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=0.1 energy=-133.97394242 stress="0.00034689587451506025 -7.284278055544574e-07 2.2298172084274618e-05 -7.284278055544574e-07 0.0002977985222139624 3.859113857817192e-05 2.2298172084274618e-05 3.859113857817192e-05 0.0002870874184709611" free_energy=-133.97394242 pbc="T T T" +C 9.12848340 9.16803560 11.79655760 -0.00897744 -0.27775288 -0.13545933 +C 10.25613900 8.38368220 11.12780020 -0.31114538 -0.07659570 -0.12832540 +C 7.73893500 8.70510020 11.37037440 0.16843644 0.23097525 0.09188645 +C 11.64531160 8.77046860 11.61134420 -0.04056848 0.07690862 -0.13808789 +C 10.03482100 11.81294720 8.21194600 0.03106970 0.27668412 0.19121594 +C 9.83982620 10.40541420 7.67640260 0.06354700 0.09432514 -0.05270508 +H 9.23126580 9.05493960 12.88552140 0.01410128 -0.03606306 0.28067323 +H 10.06513140 7.31393020 11.31992460 0.02680560 0.01594480 0.02379423 +H 10.16965520 8.51054920 10.03251500 0.05751539 0.02354837 0.05913856 +H 7.62478860 8.79288060 10.28751340 -0.02636892 0.01586268 -0.26548916 +H 7.57174620 7.66426000 11.65395320 -0.03533013 -0.25866046 0.08182798 +H 6.95833420 9.31389820 11.84766940 -0.06583627 0.03047179 0.04659848 +H 11.73800860 8.63384440 12.69311540 0.03367263 -0.02736745 0.22154882 +H 11.86441960 9.82067580 11.38423300 0.03468358 0.07543798 -0.00558587 +H 12.40931120 8.15516580 11.12661300 0.13230027 -0.08898481 -0.06451316 +H 8.66271380 11.09799900 11.93920860 0.03383236 -0.05924334 -0.02298167 +H 9.05789140 12.31536240 8.34994520 -0.01865670 -0.02883300 -0.01693617 +H 10.62790420 12.41754960 7.50813960 0.01879314 -0.04081161 -0.02243597 +H 9.47364760 10.44013860 6.64137940 -0.08545123 -0.01416623 -0.11136991 +H 9.08799180 9.87726800 8.28657240 -0.16277550 -0.11497272 0.12825748 +H 10.24682340 11.37627160 10.13121820 -0.22298320 -0.18001834 0.27218682 +H 11.56700220 10.05455500 8.44255040 0.03412041 0.03271706 0.05768784 +O 9.32814220 10.55872240 11.47461960 -0.03175684 0.36713553 -0.06445947 +O 10.78924240 11.79536680 9.43274720 0.19785081 0.14401662 -0.35138011 +O 11.07086220 9.69743880 7.67753500 0.16312149 -0.18055835 -0.07508664 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=0.1 energy=-133.96325743 stress="0.00039946069096953335 -1.5200259249719795e-06 -2.726238133358237e-05 -1.5200259249719795e-06 0.0003439155663904693 -1.9276401614560373e-06 -2.726238133358237e-05 -1.9276401614560373e-06 0.00019380279675093362" free_energy=-133.96325743 pbc="T T T" +C 8.98560700 9.06924480 11.64985800 0.04853910 -0.40499840 -0.03335601 +C 10.13013800 8.38085500 10.90710340 0.06273869 0.05118586 0.43121701 +C 7.61906040 8.57456720 11.20059720 -0.02751111 -0.08572900 -0.03106594 +C 11.51825160 8.76164940 11.42575260 -0.19186587 0.02364754 -0.05557878 +C 10.31258920 12.04443160 8.36411740 -0.10083418 -0.03319690 -0.22685482 +C 10.41761540 10.68031660 7.68681480 0.20236308 0.11936127 0.04304572 +H 9.10494840 8.87694060 12.73241740 0.02553499 -0.00285914 0.08628465 +H 9.98357260 7.29475840 10.99993000 -0.03352477 -0.06977582 0.01267026 +H 10.04421880 8.61430340 9.84426400 -0.01204135 0.07993135 -0.34701079 +H 7.48328860 8.74638520 10.12505960 0.00025051 0.01443096 -0.10200560 +H 7.50003000 7.49769180 11.39612040 0.04567319 0.01545992 0.01231847 +H 6.81208280 9.09426600 11.73229860 -0.10015005 0.07651102 0.07587559 +H 11.64038660 8.48308000 12.48072660 -0.00326726 -0.02874383 0.09816248 +H 11.69135700 9.84070680 11.34181060 0.01612156 0.10226661 -0.00078213 +H 12.29672680 8.25324760 10.85101700 0.15171110 -0.10196041 -0.09872831 +H 8.43266360 10.95289040 11.93427380 -0.02074356 0.02456918 0.00733625 +H 9.27237620 12.41712800 8.30274660 -0.02914673 0.01840809 -0.00778422 +H 10.96752540 12.76632620 7.85288200 0.01213031 0.01794865 -0.02563190 +H 10.25112020 10.77460420 6.60323040 0.01485969 -0.01238113 -0.05519077 +H 9.64004560 10.00629840 8.08903960 -0.10877529 -0.10576062 0.06747627 +H 10.14439780 11.45919640 10.25069340 -0.05753215 -0.04795493 0.03150835 +H 11.98598480 10.41433840 8.76269700 0.25681354 0.29444070 0.86584939 +O 9.11469280 10.48495180 11.42312740 0.05139933 0.30150008 -0.07775082 +O 10.77704060 11.98002140 9.70427740 0.15270445 0.04709005 0.26849008 +O 11.71895820 10.12266640 7.88743900 -0.35544723 -0.29339108 -0.93849442 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=0.1 energy=-133.93831335 stress="0.0003383655915096973 -1.8200927177079428e-05 2.4397559852347584e-05 -1.8200927177079428e-05 0.0003288355747800961 2.301469733192602e-05 2.4397559852347584e-05 2.301469733192602e-05 0.00021853602496407117" free_energy=-133.93831335 pbc="T T T" +C 9.11578700 9.10133480 11.95794020 -0.26191847 0.30948506 0.05921635 +C 10.20793820 8.25651160 11.32904940 -0.03778409 0.04822736 -0.07308159 +C 7.71480240 8.70924960 11.50585960 0.16222910 -0.17261992 -0.13427921 +C 11.61460420 8.63385740 11.78039500 -0.04939899 0.05022604 -0.60193906 +C 9.61910200 11.43480740 8.26365940 0.01900183 -0.18962820 -0.07539937 +C 10.34485800 10.33555440 7.48970560 0.00119829 0.43408988 -0.12196528 +H 9.18106540 9.01636500 13.05762460 0.03880248 -0.04631273 0.10247017 +H 9.99303600 7.20995420 11.58195120 -0.01583668 -0.15233101 0.03947707 +H 10.11007140 8.33227160 10.23201960 0.06971494 0.01993834 -0.01643255 +H 7.63225740 8.78047320 10.41177600 0.00086383 0.00077388 -0.04769136 +H 7.48621140 7.67612260 11.80232500 0.00013183 -0.06358944 0.01069401 +H 6.94796040 9.35228260 11.94779520 -0.12101805 0.16216077 0.12402088 +H 11.71138180 8.57852740 12.85889740 0.05039282 -0.03418138 0.53101519 +H 11.86208420 9.65532240 11.46625260 0.02547421 0.06867223 0.02709724 +H 12.35803880 7.96311260 11.33284240 0.06833834 -0.06857575 -0.00467878 +H 8.69652300 11.05427780 11.98983640 -0.27453683 0.16803210 0.16420266 +H 8.61526380 11.08517740 8.56073480 -0.10167450 -0.02880086 0.05668990 +H 9.49524020 12.31889200 7.62221000 0.03149913 0.08039660 -0.05202269 +H 9.82002300 10.11439920 6.54823120 -0.04543143 -0.03073419 -0.03632993 +H 10.37351200 9.41645820 8.09312380 0.02332556 -0.26135415 0.16453114 +H 10.13903140 11.28005880 10.14943340 -0.17333887 -0.35116449 0.49932687 +H 12.00265800 11.20455840 7.93476120 0.16188796 0.19667529 0.34864592 +O 9.38520860 10.49094840 11.61393800 0.34114415 -0.30783463 -0.18350930 +O 10.39074040 11.83834880 9.39469780 0.22016339 0.40705677 -0.44965380 +O 11.66348640 10.75898520 7.14289820 -0.13322994 -0.23860755 -0.33040449 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=0.1 energy=-133.73735613 stress="0.00035892699502309454 5.412076226446457e-05 3.3379441009004644e-05 5.412076226446457e-05 0.0002450236727358942 1.0548537396308512e-05 3.3379441009004644e-05 1.0548537396308512e-05 0.0002852935338500728" free_energy=-133.73735613 pbc="T T T" +C 9.07185820 9.02682800 11.86052820 0.16410218 0.14387701 0.05960936 +C 10.18189940 8.21916140 11.21016220 0.28271668 -0.10515206 -0.03730712 +C 7.70239560 8.65923020 11.31533160 0.01227517 0.02212585 0.52248731 +C 11.58944940 8.57550260 11.69934860 -0.35025750 -0.02980648 0.08120646 +C 11.10998180 11.60207220 8.81548040 -0.07906945 0.27571378 0.08137489 +C 11.01691580 10.32679620 8.01127840 -0.20057521 -0.08762168 0.05108698 +H 9.10753020 8.84636660 12.95421040 -0.06711294 -0.02208608 0.05064413 +H 9.98311380 7.15324440 11.40106060 -0.03721666 -0.05852931 0.02672705 +H 10.11426700 8.35704460 10.12184100 -0.03585131 0.04307858 -0.13087334 +H 7.66304520 8.83725260 10.24721080 -0.02168429 0.08981999 -0.53252368 +H 7.48772180 7.60372320 11.51082440 -0.05242067 -0.20350206 -0.00198480 +H 6.91341780 9.24506320 11.80855300 -0.07598336 0.06840034 0.00036250 +H 11.67521300 8.44075320 12.78534280 0.01136239 -0.01530720 0.13162501 +H 11.82556340 9.61807280 11.47963420 0.05104467 0.23909338 -0.04502854 +H 12.34686580 7.94710980 11.22792280 0.16629867 -0.17829862 -0.14512698 +H 8.61788200 10.94922080 11.91793140 -0.09770334 0.07935302 0.04420523 +H 12.16086740 11.90254280 8.95352460 0.14575980 0.01005891 -0.00114905 +H 10.65355220 11.46018380 9.80483540 -0.03536948 -0.04677188 0.01868927 +H 11.55724800 9.51761380 8.52745820 -0.00667048 -0.03649411 0.00334417 +H 11.49107080 10.46932820 7.02181080 0.05100898 -0.00483703 -0.13230941 +H 10.79563760 12.91402780 7.37144040 0.11186662 0.06478257 -0.20284273 +H 9.14113040 10.71262980 7.73416600 -0.34666618 0.57859634 -0.09268138 +O 9.37624700 10.42052080 11.62211480 0.05952502 -0.04061112 -0.04335055 +O 10.34892060 12.66444800 8.19523100 -0.09170026 -0.15027620 0.22285023 +O 9.65653840 9.90878280 7.86145260 0.44232097 -0.63560594 0.07096498 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=0.1 energy=-158.81209772 stress="0.00043052229763256825 3.871294787027266e-05 -4.7345217134752495e-06 3.871294787027266e-05 0.00026380493543149824 1.6630888039481745e-05 -4.7345217134752495e-06 1.6630888039481745e-05 0.00040518416732098655" free_energy=-158.81209772 pbc="T T T" +C 10.43687140 8.43340700 8.19487100 -0.03851785 -0.18999986 -0.05793963 +C 11.60842200 7.83783600 7.40477920 0.10606801 0.70061242 0.20776380 +C 9.08611440 7.95612300 7.65604400 0.16155128 0.09620322 0.05172088 +C 12.96790060 8.16250640 8.03249940 -0.04241573 0.00068422 -0.51405536 +C 9.77502140 11.26033240 13.04160220 0.08691452 0.48277084 -0.19967904 +C 10.54199500 11.35793320 11.73260400 -0.00094908 -0.10499995 -0.09543164 +C 7.73859180 11.35532740 11.86826920 0.36158291 -0.06351919 -0.01644524 +C 8.49355100 11.45137080 10.55107980 -0.14559156 -0.21844222 0.11859783 +H 10.52976460 8.10800340 9.24952600 0.01280063 0.00083614 0.06047931 +H 11.47634020 6.76354860 7.32197460 -0.08405048 -0.53859165 -0.02507482 +H 11.55512620 8.25192580 6.38413680 0.02199531 -0.01396021 -0.05023836 +H 8.97534260 8.25669800 6.60797100 -0.02988844 0.06862712 -0.14776609 +H 9.00055140 6.86410460 7.71005200 -0.01530896 -0.14779118 0.03189627 +H 8.26057320 8.39715360 8.22763800 -0.08398096 0.04689898 0.06596496 +H 13.04645820 7.74952660 9.03868700 0.02512665 -0.14587441 0.33036668 +H 13.11290000 9.24772620 8.09556880 -0.01794615 0.08304347 0.02153102 +H 13.79209720 7.74703620 7.42898120 -0.03575807 0.01631554 0.06715416 +H 10.32182860 10.22177960 9.01910840 -0.05365983 0.10718805 0.26687585 +H 10.32275980 11.77049000 13.84567660 0.03205575 -0.00982068 0.06523845 +H 9.62740100 10.20967560 13.31250140 -0.05581052 -0.39106610 0.09804401 +H 7.51779060 10.29576360 12.09594320 -0.03363758 -0.07790113 -0.00543556 +H 6.80301860 11.91375100 11.82373020 -0.24919199 0.16732422 0.01081176 +H 10.77467360 12.41368680 11.49377020 -0.02190483 0.00308723 0.04052677 +H 11.48088440 10.78503300 11.77363020 -0.02692904 -0.00415716 -0.01898303 +H 7.95443240 10.94056900 9.74093060 -0.03448235 0.01280284 -0.03986530 +H 8.65012900 12.50458240 10.27678200 0.01707358 0.22057477 -0.05704143 +O 10.52665880 9.86313720 8.13465580 0.10820509 -0.07860567 -0.28764287 +O 9.76204460 10.78969100 10.66099560 0.16233216 -0.01958674 0.07058723 +O 8.51284660 11.92427100 12.93292820 -0.12568247 -0.00265293 0.00803938 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=0.1 energy=-158.82113254 stress="0.00040328472629776126 1.7396022160205522e-06 4.536710188899544e-05 1.7396022160205522e-06 0.00017335432086215097 -3.28701650718782e-05 4.536710188899544e-05 -3.28701650718782e-05 0.0003840921668752889" free_energy=-158.82113254 pbc="T T T" +C 10.22726600 8.44117100 8.25892540 -0.00405217 -0.23031710 -0.03832302 +C 11.38527040 7.88123960 7.43210260 0.03511953 0.24939627 0.07435697 +C 8.88512680 7.81907840 7.86070020 0.18073056 0.51015480 -0.10092766 +C 12.74718840 8.42681020 7.86310340 -0.26857784 0.00490634 -0.11201373 +C 9.86255860 12.20958920 10.81312440 0.14581727 -0.03437622 0.09235720 +C 10.55538320 11.99769720 12.15126640 -0.27601956 -0.49372347 -0.15985712 +C 8.23126680 10.60224260 11.41183500 0.16552845 0.04434890 0.15671909 +C 8.94041840 10.39447560 12.74385840 -0.36704819 0.20932789 -0.05098372 +H 10.42328360 8.20918100 9.32588520 0.02312961 -0.01985127 0.08458621 +H 11.36982720 6.78704560 7.50347100 -0.00506526 -0.19076287 0.01636267 +H 11.19695160 8.13625200 6.37754940 -0.01887137 0.00453006 -0.09522105 +H 8.68156740 8.02905260 6.80167280 -0.01818022 -0.01030608 -0.07386295 +H 8.87854560 6.74400980 8.01480460 0.01421204 -0.48290995 0.07268632 +H 8.07176760 8.25872800 8.44750000 -0.15406287 0.05603142 0.11831481 +H 12.94883680 8.18576820 8.90974540 0.06646433 -0.07661351 0.28554855 +H 12.77162740 9.51671000 7.76253660 0.00058881 0.11983367 -0.01978227 +H 13.55542480 8.00580160 7.26119840 0.18736593 -0.09579539 -0.14550842 +H 9.72922200 10.25219920 8.83532360 -0.08782211 0.06388549 0.14359207 +H 10.58825600 12.42558500 10.01837440 0.04763060 0.01421322 -0.05576090 +H 9.14927140 13.04443380 10.89082640 -0.13515017 0.15130836 0.00176309 +H 7.43604520 11.35998140 11.51728000 -0.06808755 0.09143760 0.03087179 +H 7.79027500 9.67025680 11.05386940 -0.11866947 -0.24016429 -0.12030046 +H 11.33681820 11.21753320 12.04605820 0.01044928 0.02481286 -0.00137749 +H 11.01538280 12.91833520 12.50540700 0.11803981 0.30283253 0.14615342 +H 8.21268060 10.16177160 13.53756840 0.03132907 -0.03747607 -0.03265020 +H 9.66343920 9.57140100 12.66131760 0.19173871 -0.24966270 -0.03660134 +O 10.21234080 9.85672580 8.08199400 0.07256438 0.09371287 -0.18357479 +O 9.60292660 11.58924700 13.14690300 0.21823181 0.26786243 0.06522120 +O 9.16438820 11.02389740 10.40876820 0.01266660 -0.04663578 -0.06178828 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=0.1 energy=-158.874326 stress="0.0003862215638192391 4.426189914354791e-05 2.950860684535087e-07 4.426189914354791e-05 0.0002875643321832699 5.809702800027277e-05 2.950860684535087e-07 5.809702800027277e-05 0.0002498622653725344" free_energy=-158.874326 pbc="T T T" +C 10.07609080 8.69582860 8.32355480 -0.25011263 -0.05304235 0.11249763 +C 11.20091680 8.34624900 7.36128300 -0.03204767 -0.07377254 0.17096475 +C 8.69615840 8.28895700 7.79975160 0.35513061 -0.07591833 -0.14126803 +C 12.58190060 8.65623060 7.91426360 0.06411058 0.13621367 0.05644934 +C 10.15484520 12.22180340 11.65285560 -0.28547502 0.07602196 0.33343650 +C 8.69784120 11.95368320 11.32063340 -0.06625608 -0.12620442 -0.11708062 +C 10.47037620 9.95361820 12.17004960 -0.04393527 0.33457006 -0.19432859 +C 9.02343760 9.66719840 11.83721180 -0.27976158 -0.09607020 0.11059483 +H 10.26025280 8.15717140 9.27994400 0.03022858 -0.04754656 0.02257330 +H 11.12071320 7.27992140 7.11339580 -0.01094110 -0.16492057 -0.04709014 +H 11.03246220 8.90140960 6.43422980 -0.05307796 0.15869171 -0.28187759 +H 8.51503840 8.76286280 6.82697840 -0.05014189 0.06681872 -0.09790844 +H 8.63255600 7.19983080 7.67105700 -0.02644606 -0.09731273 -0.00129018 +H 7.90734280 8.60230520 8.48598060 -0.19325503 0.08041887 0.19813284 +H 12.77419440 8.10457460 8.84156940 0.00199823 -0.12199748 0.17680160 +H 12.68369900 9.72432760 8.14276120 -0.02578097 0.07243305 -0.00040879 +H 13.37138160 8.38621980 7.20739520 0.13622124 -0.05297045 -0.16521746 +H 9.48487660 10.32392860 9.26811260 0.00114183 -0.04611174 -0.00387531 +H 10.27021680 13.22481060 12.08747580 0.02139010 0.05275323 -0.02201097 +H 10.76579040 12.14430680 10.74716620 0.22404587 -0.02574550 -0.31792561 +H 11.09461580 9.80466900 11.27156980 0.08348780 -0.02635290 -0.09806501 +H 10.82218000 9.29788360 12.96290660 0.14088001 -0.21195962 0.31680808 +H 8.05955040 12.11030880 12.20866160 0.00236562 0.01925660 0.06385908 +H 8.34501140 12.60348480 10.50646780 -0.00144481 -0.01980863 -0.02130538 +H 8.89632900 8.66882840 11.39637420 0.03859061 -0.07483674 -0.00198031 +H 8.39248180 9.73540240 12.74659780 0.06692517 -0.00288113 -0.00242224 +O 10.13559560 10.10305040 8.56217220 0.05098424 0.21047577 0.00572510 +O 8.52557440 10.59323940 10.86036360 -0.00150516 0.26832916 -0.14883412 +O 10.61735460 11.30116620 12.64292480 0.10268075 -0.15853089 0.09504573 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=0.1 energy=-158.82458014 stress="0.0003569842628925721 4.426184296996578e-05 3.8420015122467584e-05 4.426184296996578e-05 0.0001853351348066307 -1.6333910793763096e-05 3.8420015122467584e-05 -1.6333910793763096e-05 0.0003074735229590488" free_energy=-158.82458014 pbc="T T T" +C 10.31303040 8.63472240 8.18441060 -0.02916665 -0.49880596 -0.01403773 +C 11.41907140 7.94058000 7.38663060 0.07349676 0.41518947 0.00329555 +C 8.91621520 8.15168220 7.79161660 0.27556915 0.02876138 -0.00492127 +C 12.82084620 8.31487960 7.87389760 -0.29258482 -0.01739565 -0.13313265 +C 10.57640160 10.87977000 11.26748100 -0.10533357 -0.23025520 -0.04442295 +C 10.23584540 10.59780140 12.71387060 -0.01667342 -0.14166158 0.14117394 +C 8.40143400 11.74825800 10.94284280 0.02493102 -0.19812793 -0.09047273 +C 8.07729720 11.46888840 12.39742040 0.20539995 -0.12073349 -0.00869143 +H 10.47073100 8.39727020 9.25662960 0.00923270 -0.02281041 0.10361213 +H 11.27182340 6.85660260 7.43524300 -0.04832377 -0.21354817 0.02527687 +H 11.29990860 8.23932460 6.33062360 -0.00371982 -0.04247871 -0.02222137 +H 8.74077620 8.33958540 6.72862660 -0.04593320 0.04869664 -0.22628612 +H 8.79579800 7.08012340 7.98109000 -0.00949040 -0.20581611 0.04417970 +H 8.15750280 8.68646460 8.36466300 -0.22724505 0.14454692 0.16491101 +H 12.96729120 8.00994680 8.91248180 0.03608630 -0.09849510 0.31293909 +H 12.97377100 9.39606220 7.81930300 -0.00149460 0.17973126 -0.02623516 +H 13.59394020 7.83013460 7.27657560 0.21788642 -0.13551474 -0.17558133 +H 9.94200960 10.47768280 8.69177380 -0.15077036 0.13112513 0.22386630 +H 11.26168940 10.12523400 10.85948520 0.06386812 -0.02720092 -0.02415883 +H 11.03467640 11.87286800 11.17043700 0.11750148 0.24929917 -0.02913997 +H 8.78180840 12.77223140 10.82575260 0.09421416 0.25581963 -0.00406238 +H 7.51917340 11.62176520 10.30225140 -0.07767546 -0.02190471 -0.02720571 +H 9.85122800 9.56349040 12.82284160 0.01596012 -0.03172457 -0.05855382 +H 11.11688460 10.71017640 13.35791920 0.11080699 0.01322647 0.03219892 +H 7.38921260 12.22066220 12.79505300 -0.09500254 0.14097038 0.09242584 +H 7.60932540 10.47110940 12.48810000 -0.04161149 -0.08684127 0.01552931 +O 10.44761440 10.03378520 7.98502120 0.19949589 0.25682545 -0.28886989 +O 9.26391120 11.52075560 13.20171420 -0.21566143 0.17609734 0.02851610 +O 9.38736620 10.81703600 10.45964920 -0.08376247 0.05302527 -0.00993140 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=0.1 energy=-158.64269162 stress="0.00036136820527995567 -9.52547291095761e-06 3.943909128348704e-05 -9.52547291095761e-06 0.00033979639506171485 -4.03687515847691e-05 3.943909128348704e-05 -4.03687515847691e-05 0.00026187168415333804" free_energy=-158.64269162 pbc="T T T" +C 10.22612720 8.55179840 7.95502000 0.22100723 0.01797191 -0.14146366 +C 11.38706040 7.87110640 7.22879120 -0.03297306 0.34954003 0.00314958 +C 8.86906020 8.07465880 7.47663840 -0.04539616 -0.05094666 -0.11189902 +C 12.75713280 8.29943540 7.75134380 -0.12189616 0.03882267 -0.14064333 +C 8.87279820 11.12770640 10.80245440 0.28459076 0.05046847 -0.00830356 +C 10.08891080 10.33196540 11.26662740 -0.18735905 0.14423585 0.07594466 +C 8.73061520 12.14219900 12.90740360 -0.15594891 -0.01474533 0.07764465 +C 9.93130940 11.33910340 13.37269360 -0.14895270 0.08618189 0.38044316 +H 10.32411220 8.33327040 9.03279220 0.00006878 -0.05071182 0.21279602 +H 11.26159500 6.78826020 7.32667500 -0.02203562 -0.25337885 0.01968946 +H 11.29911600 8.11469580 6.15684300 -0.00892643 -0.02529087 -0.03510471 +H 8.74945580 8.25454900 6.39880980 0.00526162 0.01356926 -0.04859204 +H 8.74342520 7.00029400 7.66559100 -0.00046455 -0.08544780 0.00866013 +H 8.05824780 8.59399040 8.00347780 -0.12165814 0.07791412 0.07515832 +H 12.87146380 8.04321080 8.80771460 0.02785060 -0.06479282 0.27317056 +H 12.89452520 9.38296920 7.65441380 -0.01265129 0.06720711 -0.02142891 +H 13.56370460 7.80453340 7.20090140 0.11533387 -0.07969777 -0.08631254 +H 9.57174300 10.41264500 8.02009820 -0.32276734 0.17457734 0.09837505 +H 8.28051080 10.54530380 10.08644580 -0.12660679 -0.09508469 -0.07965215 +H 9.21441060 12.06194280 10.30804560 -0.01830234 0.00139138 0.02551590 +H 9.06075460 13.11663200 12.51195160 0.09851067 0.19149974 -0.06603357 +H 8.01465360 12.31954800 13.72467260 0.05568572 -0.03156670 0.03619227 +H 9.75999620 9.34875100 11.64913220 -0.02983241 -0.11886203 0.07031718 +H 10.78976960 10.18169180 10.44189300 0.15091429 -0.00915185 -0.16963300 +H 10.52060820 11.91412160 14.10509680 0.00697410 -0.02426782 -0.02943724 +H 9.58172100 10.40402320 13.85806200 0.01730935 -0.02427835 -0.01690511 +O 10.38861800 9.97141120 7.75406540 0.30348475 -0.12814640 -0.12739375 +O 10.79691300 11.03940000 12.28886300 0.20521397 -0.05473659 -0.20931791 +O 8.00858740 11.43794980 11.89411940 -0.13643473 -0.10227345 -0.06493644 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=0.1 energy=-158.84338978 stress="0.0002959546930370487 5.42743033889613e-05 2.9758897602807913e-05 5.42743033889613e-05 0.00038837216941119905 -6.0715322354053414e-05 2.9758897602807913e-05 -6.0715322354053414e-05 0.00021770775173702997" free_energy=-158.84338978 pbc="T T T" +C 10.26352120 8.79028460 8.39420060 0.21578523 0.12113315 -0.15918871 +C 11.34936400 8.09222120 7.56819880 -0.22106464 0.07881819 -0.00866381 +C 8.86053060 8.31716000 8.03998880 0.09928204 -0.01106840 -0.03881277 +C 12.76300380 8.41284020 8.03174460 -0.24063273 0.30166040 0.10245093 +C 10.69918720 11.47687000 11.51866440 -0.66437495 0.03883425 0.27285169 +C 10.30762600 10.20976820 12.27009260 0.11223004 0.06921271 -0.25670798 +C 8.42163040 11.82218940 10.96674220 0.01095608 -0.49331596 -0.25627732 +C 8.05553500 10.54153500 11.70366600 0.01561569 0.29161310 0.12032845 +H 10.45541200 8.56727240 9.45823800 0.02857087 -0.03877954 0.22676207 +H 11.16840440 7.00977520 7.59578060 -0.00495041 -0.17129611 0.02452419 +H 11.21011220 8.40415060 6.52173480 0.00579983 0.03695671 -0.09961078 +H 8.63866100 8.54688860 6.99312200 -0.02931575 0.04686215 -0.19389809 +H 8.75413740 7.23648960 8.18798700 -0.00377447 -0.17857353 0.03539066 +H 8.10989520 8.81631380 8.65858700 -0.16068178 0.13788089 0.14284114 +H 12.93698600 8.03343260 9.04412360 0.05466883 -0.08579699 0.21382161 +H 12.91384760 9.50210340 8.05226520 0.02683908 -0.01070239 -0.02342338 +H 13.51257840 7.97387840 7.37632520 0.25543952 -0.15340424 -0.22186727 +H 10.08238240 10.69543540 8.94522720 -0.12742329 0.18290714 0.29012255 +H 11.67551700 11.38490680 11.05557960 0.41780218 -0.05757847 -0.22377208 +H 10.69650420 12.34006160 12.21263980 0.03206573 -0.00350420 -0.01714895 +H 8.34396100 12.68206040 11.63454120 -0.03633029 0.36269653 0.29855267 +H 7.77109940 11.97719180 10.09560060 -0.05077426 0.02103242 -0.04062619 +H 10.40817980 9.33741780 11.59395340 -0.02575776 -0.04073515 -0.01888468 +H 10.96321620 10.05675400 13.13141340 0.10569589 -0.03059448 0.20380838 +H 7.06234520 10.62674280 12.16116580 -0.10172829 -0.00032822 0.04846272 +H 8.05304600 9.69313840 11.00399820 0.00868927 -0.20630472 -0.18804781 +O 10.40845480 10.20065440 8.16997500 0.11868274 -0.21237498 -0.30310645 +O 8.97453880 10.29206740 12.76966160 -0.02975585 0.00189862 0.10176542 +O 9.75945680 11.73473240 10.45421560 0.18844147 0.00285113 -0.03164619 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=0.1 energy=-158.63327185 stress="0.0004139985513387414 -1.788578089829533e-05 4.735308767776023e-05 -1.788578089829533e-05 0.00026242430737134374 -3.854883987082581e-05 4.735308767776023e-05 -3.854883987082581e-05 0.00030643122214257194" free_energy=-158.63327185 pbc="T T T" +C 10.29304400 8.57142460 8.03707900 -0.16084779 0.09058229 0.01220870 +C 11.43228820 7.91933000 7.26981560 0.15957519 0.11997171 0.12113758 +C 8.91698980 8.15312600 7.53622320 -0.00578490 -0.04855768 0.10972345 +C 12.81192120 8.26387440 7.83429760 -0.31319004 0.02052783 0.05414072 +C 8.69162740 10.36511440 11.09106660 0.18230029 0.09814049 -0.11827125 +C 10.10596080 10.10449960 11.58828160 -0.05260586 0.00810520 0.06425309 +C 8.58655040 12.30522220 12.39678920 -0.13840831 0.07653602 -0.00717186 +C 9.98814540 12.04351980 12.90954400 0.08091896 0.00247507 -0.17562040 +H 10.38264140 8.28234020 9.10151160 0.03011428 -0.05836155 0.14146618 +H 11.27701160 6.83363200 7.27732580 -0.02988088 -0.17959855 0.01169260 +H 11.36128900 8.24473600 6.22443480 -0.01227795 0.04646026 -0.20348797 +H 8.80356180 8.40030280 6.47757720 -0.01561298 0.06039710 -0.23980213 +H 8.76658800 7.07231500 7.65900880 -0.00221294 -0.09811823 0.00869028 +H 8.11366480 8.66153240 8.09127720 0.00252950 0.03525965 0.04416435 +H 12.90626680 7.92604300 8.87378920 0.01129194 -0.05995227 0.14243288 +H 12.97493360 9.34456060 7.82291180 0.02228029 0.18077403 -0.01489739 +H 13.60652380 7.79242260 7.25816000 0.24522028 -0.16224958 -0.19109749 +H 9.74515940 10.44481680 8.37558460 -0.07395067 0.01467351 0.04450129 +H 8.16413300 9.42743640 10.89416800 -0.12477876 -0.18974751 -0.01404254 +H 8.73577780 10.95159660 10.14580880 -0.01000917 0.01764004 0.02490214 +H 8.62671280 12.96215160 11.50560020 0.03095507 0.03415868 -0.02823025 +H 7.96217980 12.78769000 13.16230900 0.00155454 0.01882304 0.03863956 +H 10.06906480 9.43672660 12.47145320 -0.01171536 -0.04424397 0.03505558 +H 10.72381840 9.63863500 10.81080780 0.02735338 -0.04517334 -0.07699896 +H 10.52086220 12.98622300 13.09434960 0.03490787 0.04268855 0.01425566 +H 9.94270720 11.46540080 13.84797740 -0.00302223 -0.09537080 0.14430603 +O 10.47648480 9.99464320 7.92040200 0.13245232 0.01808371 -0.07913658 +O 10.75571580 11.32708400 11.93224220 0.06681663 0.15070492 0.07965921 +O 7.92704080 11.08122120 12.05574040 -0.07397271 -0.05462863 0.05752751 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=0.1 energy=-158.82451436 stress="0.0003366694863707751 3.0259185766793085e-05 6.801033580529451e-05 3.0259185766793085e-05 0.0003225113594167857 2.220596002844882e-05 6.801033580529451e-05 2.220596002844882e-05 0.0002812020498558008" free_energy=-158.82451436 pbc="T T T" +C 10.19235820 8.66571800 8.16940460 -0.17944504 0.12589427 0.13562664 +C 11.33690220 8.01203660 7.39902220 -0.30750609 -0.14928094 0.06091358 +C 8.81359380 8.10966740 7.79241000 0.68591156 -0.29199972 -0.19843964 +C 12.71419620 8.43045700 7.88830460 0.00215311 0.01243379 -0.26961021 +C 8.27134460 10.65985880 11.21818340 0.03200286 -0.13123095 0.27860289 +C 8.27608460 11.36540200 12.56707860 0.01682348 -0.06701235 -0.04545352 +C 10.61789940 10.89385520 11.11539520 -0.05139684 0.08333173 -0.35388783 +C 10.60718660 11.60967560 12.44573940 0.03928256 -0.46500778 0.11906209 +H 10.35802320 8.48121620 9.25335880 0.00952200 -0.02013024 0.00500288 +H 11.21557680 6.91654580 7.47071360 0.02982079 0.02962859 0.01815926 +H 11.20366300 8.26710180 6.33774760 0.04476287 0.05006335 -0.13895668 +H 8.65328400 8.21760100 6.71428060 -0.06220093 0.03823680 -0.16738517 +H 8.74192680 7.04264560 8.04785260 -0.02520326 -0.07079261 0.01711450 +H 8.02644480 8.63988760 8.31138260 -0.42062140 0.30642631 0.30495230 +H 12.85925040 8.16399820 8.93806020 0.04536905 -0.07865163 0.27645379 +H 12.83993060 9.51250460 7.79116860 0.02241502 0.18313768 0.01340026 +H 13.50510340 7.94541160 7.30209360 0.08559535 -0.04651263 -0.01371737 +H 9.76497160 10.52533100 8.63862800 -0.28252042 0.22265306 0.42731809 +H 7.36274100 10.88936520 10.65842740 -0.23344734 0.06679650 -0.14541976 +H 8.33307980 9.56332960 11.36439860 0.01061208 -0.02403874 0.02348557 +H 10.77358920 9.81154100 11.25377880 0.02016452 -0.14552157 0.09922097 +H 11.40550020 11.27225060 10.44641360 -0.02456147 0.02658497 0.02384052 +H 8.10932420 12.44852740 12.41993720 -0.01876231 0.09674795 -0.01893642 +H 7.48290880 10.96914320 13.21669340 -0.00531279 -0.01733491 0.03047170 +H 11.51962840 11.37779420 13.01039560 0.08767723 0.03498664 0.03795431 +H 10.53993620 12.69030780 12.29392400 -0.03198469 0.45670159 -0.06331428 +O 10.25157100 10.08165880 7.92622220 0.33802972 -0.32258245 -0.47617899 +O 9.51568320 11.15526220 13.25037140 -0.12495975 0.00565391 0.09421688 +O 9.36791740 11.10010700 10.41762400 0.29778014 0.09081938 -0.07449633 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=0.1 energy=-158.6037969 stress="0.00036140823831948905 6.283447074001893e-05 1.9348303799690547e-06 6.283447074001893e-05 0.0002908653103222214 -1.3122679314532662e-05 1.9348303799690547e-06 -1.3122679314532662e-05 0.00028520128434519226" free_energy=-158.6037969 pbc="T T T" +C 10.47006440 8.54491600 7.88633920 -0.43026877 0.18645955 0.12733145 +C 11.55973560 7.76915700 7.18143920 0.28613207 0.02203768 -0.03213620 +C 9.06324680 8.04377440 7.55301940 0.37540510 0.00949680 -0.26086585 +C 12.97015080 8.17841680 7.61008860 -0.23419858 0.11930327 -0.23075379 +C 10.34312080 11.70532280 12.77445540 0.24514161 -0.08521182 -0.15253381 +C 8.97128120 11.93075100 13.37513040 0.02308764 -0.56185176 -0.12521538 +C 9.36195220 10.67138780 10.90708720 0.17022067 0.07534689 -0.12524546 +C 7.98882060 10.90197740 11.50334060 0.03012433 -0.01054150 0.12978050 +H 10.62792440 8.45672640 8.97770360 0.05440257 -0.03638247 0.14317912 +H 11.40283280 6.70200920 7.37451120 -0.04004375 -0.21554632 0.05179667 +H 11.43340760 7.91372580 6.10003620 -0.00798757 0.02882919 -0.17613094 +H 8.89052900 8.10166620 6.46801100 -0.01956334 0.01208237 -0.01406092 +H 8.94061280 7.00491820 7.86815300 -0.04817788 -0.26462298 0.08013503 +H 8.29573600 8.63781220 8.05288960 -0.19551172 0.19620754 0.15852684 +H 13.12009020 8.00755340 8.67698240 0.04196214 -0.05307811 0.32814344 +H 13.13647200 9.24429580 7.41345880 0.01757161 0.06797223 -0.00647016 +H 13.72985440 7.61010260 7.06833500 0.15548630 -0.13239681 -0.11508935 +H 9.97812180 10.46073680 7.99639840 -0.07548962 0.02284365 0.07272343 +H 11.09887680 11.52455300 13.55209880 0.00113856 -0.01902155 0.03344892 +H 10.64913880 12.59108140 12.18458940 -0.01196308 0.05670148 -0.01955802 +H 9.63047820 11.51470840 10.23372140 -0.04736005 -0.00264306 0.00861395 +H 9.39319680 9.73469880 10.33442820 -0.04598988 -0.07502177 -0.04308948 +H 8.71272920 11.07216400 14.03014000 0.00915358 0.04401632 0.04280569 +H 8.93984260 12.84896700 13.95609020 -0.01642234 0.35277092 0.22384963 +H 7.24514900 11.07979820 10.71653540 -0.08858514 0.06446160 -0.05155119 +H 7.68495880 10.00966140 12.08414100 -0.02506935 -0.04432995 0.05444624 +O 10.62339220 9.92571140 7.50609620 0.15084049 0.02888953 -0.13539566 +O 7.98991020 12.05619540 12.34898580 -0.26505687 0.12654315 -0.19376101 +O 10.35523860 10.54451160 11.92355980 -0.00897873 0.08668594 0.22707632 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=0.1 energy=-158.82913073 stress="0.00034810214601778313 3.131401329208561e-05 -2.5574277809359484e-05 3.131401329208561e-05 0.0002950708703787872 5.200720627067585e-05 -2.5574277809359484e-05 5.200720627067585e-05 0.00029277574264301734" free_energy=-158.82913073 pbc="T T T" +C 10.17327000 8.73364800 8.13397100 -0.09325244 -0.18854321 -0.06474386 +C 11.27585160 8.03353640 7.33618760 -0.11946382 0.28019517 0.16129784 +C 8.77242480 8.27627320 7.71613780 0.39976655 -0.11694874 -0.08940222 +C 12.66944760 8.41054420 7.80570600 0.23316602 -0.05356152 0.01069938 +C 8.25603420 11.41153080 12.49478420 0.00991197 -0.00579666 0.09882749 +C 8.33161180 10.87238000 11.08425900 0.19846497 -0.10798580 -0.16335028 +C 10.58739280 11.24550300 12.70378860 -0.22038225 0.09904283 -0.25256246 +C 10.68960840 10.70456920 11.28543280 -0.38110217 -0.04726228 0.33127155 +H 10.31962440 8.47894280 9.20261720 0.01875379 -0.00288594 0.10723167 +H 11.12858400 6.95232460 7.40258880 -0.06724261 -0.29243322 0.03473804 +H 11.14880420 8.30662960 6.28332480 -0.03924484 0.06352563 -0.27770158 +H 8.60951140 8.50237000 6.65712020 -0.03865158 0.04450823 -0.17178911 +H 8.64585400 7.19494080 7.86398960 -0.00574236 -0.09006752 0.02720930 +H 8.00913920 8.79221720 8.29399120 -0.29694473 0.20202697 0.23075340 +H 12.82941280 8.12519420 8.85419400 -0.01173421 -0.04257764 0.14239028 +H 12.82941700 9.49027700 7.73015980 -0.01686229 0.15816158 -0.01777318 +H 13.45034740 7.91358180 7.21438680 0.02237862 -0.05019531 -0.06422767 +H 9.94330320 10.59660460 8.72920900 -0.09124963 0.11772975 0.20255342 +H 7.32339520 11.09883100 12.98306800 -0.05903699 -0.01864116 0.02690837 +H 8.29690840 12.51546280 12.47593900 -0.00819301 0.12763929 -0.00741991 +H 10.70682380 12.34498420 12.69130840 0.01248278 0.08292566 0.01025645 +H 11.36036360 10.81097500 13.33568660 0.23027176 -0.14065638 0.23492123 +H 8.20188260 9.77387540 11.08519620 -0.00339057 -0.05799030 0.03157777 +H 7.56338540 11.31766100 10.44098540 -0.05891281 0.06954887 -0.06862745 +H 11.60677380 11.01995040 10.79162720 0.29419384 0.10890751 -0.15303923 +H 10.64788020 9.60309320 11.30850720 0.04693918 -0.17311254 0.00235384 +O 10.32930260 10.14356380 7.95366400 0.12057952 -0.02811895 -0.23070532 +O 9.60369680 11.19792120 10.48465620 -0.18632864 0.11043148 -0.10259720 +O 9.32643200 10.90270500 13.29372760 0.11082595 -0.04786580 0.01094945 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=0.1 energy=-160.38333731 stress="0.0004035292062102221 -4.386052017468061e-06 -3.1057686995303836e-05 -4.386052017468061e-06 0.000167446757440539 -1.5410348446897024e-06 -3.1057686995303836e-05 -1.5410348446897024e-06 0.00025105019307993643" free_energy=-160.38333731 pbc="T T T" +C 8.52423540 9.13971260 12.17498800 0.09047747 -0.02990565 0.00465225 +C 9.71166320 8.32232040 11.66896660 0.06340920 0.14452926 0.02405340 +C 7.21608900 8.71624040 11.51847520 0.07272991 0.07851114 0.22213811 +C 11.06789760 8.75125760 12.23204060 -0.48170287 0.18458392 0.14403308 +C 11.10347400 10.65312840 7.91041580 -0.15894743 -0.14707411 0.03742538 +C 11.88679680 11.89932500 8.30893500 0.11217634 0.12910549 -0.55096049 +C 9.68842080 10.63089720 8.48234820 0.20519729 0.01620510 0.08906654 +C 13.28318440 11.95927680 7.67418400 -0.37109179 -0.41572796 0.10219134 +H 8.45228320 9.00323840 13.27370680 -0.01502361 -0.01273780 0.03420306 +H 9.51782480 7.27180380 11.91112160 -0.04463379 -0.22730390 0.05265334 +H 9.72039740 8.39023120 10.57075940 0.02017877 0.01890943 -0.11412325 +H 7.26976800 8.86847220 10.43841780 0.02144845 0.03949348 -0.28214038 +H 7.00855300 7.66008200 11.71799200 -0.04560981 -0.19698827 0.02891925 +H 6.36942180 9.29611540 11.91265640 -0.06171752 0.05670472 0.02850440 +H 11.06811140 8.69337320 13.32988000 0.03266960 -0.03093174 0.06950048 +H 11.28315180 9.78959480 11.96183600 0.05880167 0.13026661 -0.04911529 +H 11.86918960 8.11986520 11.85733860 0.29777074 -0.24127646 -0.13731121 +H 8.03074840 11.05130780 12.10663920 -0.01197020 0.00254789 0.00190699 +H 11.04269760 10.56070660 6.81448300 0.02212478 0.05735999 -0.07890634 +H 11.64006700 9.75481960 8.26160260 0.07489640 -0.08225045 0.05392121 +H 11.97105860 11.94705740 9.39485020 0.02360211 0.02203760 0.40840869 +H 11.31452140 12.79207980 8.00073380 -0.00644511 0.02499002 0.03791921 +H 9.71207360 10.72449500 9.58206580 0.01524045 0.01829741 0.06469880 +H 9.11670620 11.48111700 8.09711980 -0.12236286 0.19266807 -0.08111361 +H 13.88300520 11.08927940 7.97597640 0.07669585 -0.04709355 0.04595706 +H 13.21965420 11.93965340 6.58098360 -0.03272516 0.02869820 -0.18983300 +H 13.82055760 12.85671140 7.96461040 0.22660604 0.37751548 0.13337648 +H 9.43236920 8.68368040 8.36490440 0.00374095 0.02064400 0.00631749 +O 8.82096160 10.52257040 11.89961440 0.02837061 0.07652761 -0.02131897 +O 8.93433880 9.47691200 8.09638220 -0.09390649 -0.18830553 -0.08502401 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=0.1 energy=-160.30565767 stress="0.0002577259364787256 -5.018123405137133e-05 -3.4107126074973124e-05 -5.018123405137133e-05 0.0001644536230146943 4.4432392206830534e-05 -3.4107126074973124e-05 4.4432392206830534e-05 0.000279662200897845" free_energy=-160.30565767 pbc="T T T" +C 8.18586920 8.60088400 12.74525460 0.11773429 -0.01864782 -0.04727012 +C 9.39486480 7.82353400 12.19547360 -0.30123133 -0.01461430 0.00928640 +C 6.95977520 8.45752700 11.84965880 0.22208754 0.06405986 0.07438812 +C 10.67743880 8.02623960 12.98560780 0.05542207 0.04523293 -0.14917931 +C 11.06657340 11.58940740 7.66873940 0.13240551 -0.11688773 -0.02166564 +C 11.02496400 10.46583620 8.70920340 -0.52251725 0.29167789 -0.08042136 +C 11.77604420 11.18273000 6.37820160 -0.06561993 -0.00501540 0.25607462 +C 10.34211660 10.89266500 10.01141100 0.21648355 0.17185614 -0.28508262 +H 7.95634040 8.21639980 13.75152440 -0.03641078 -0.03520510 0.07608646 +H 9.11889440 6.75712580 12.17486880 0.00347333 -0.08244420 0.01662413 +H 9.53603160 8.10592840 11.13996140 0.07043900 0.05056947 -0.10234475 +H 7.16079440 8.88798600 10.85925260 0.02764747 0.05660242 -0.13600657 +H 6.69659620 7.40787280 11.70627540 -0.07245243 -0.29639681 -0.03779134 +H 6.10042860 8.97341060 12.28038400 -0.18842675 0.14035850 0.10785996 +H 10.55525040 7.71702140 14.02811320 -0.02082068 -0.07189664 0.20010718 +H 10.96796620 9.08351460 12.99151360 0.03379570 0.08777770 0.02698635 +H 11.50338020 7.44795880 12.55135100 0.05958779 -0.04730199 -0.00092353 +H 8.66187880 10.40870940 12.12365860 0.02422256 0.07856521 -0.17771076 +H 10.04998820 11.92585540 7.42327020 -0.14252039 0.02656295 -0.01288627 +H 11.58677820 12.45829460 8.10428740 0.05663833 0.10934110 0.03516646 +H 12.03575960 10.12632800 8.92256200 0.48013032 -0.13797629 0.09996441 +H 10.49250460 9.60124800 8.28626200 -0.04494392 -0.12144188 -0.05048079 +H 12.79188460 10.82254380 6.61354180 0.17761450 -0.03376734 0.01892964 +H 11.24605220 10.34671660 5.90841200 -0.10994343 -0.12260669 -0.11888433 +H 10.83036540 11.77880620 10.43910580 0.03872894 0.07329732 0.04495547 +H 9.29085640 11.14835720 9.83889920 -0.20434197 0.04474351 -0.04482961 +H 10.38930720 10.10066460 10.75542960 0.02534380 -0.25017594 0.24767582 +H 12.30543680 12.96197540 5.76018840 0.20897568 0.33302420 0.15158896 +O 8.49336740 9.98640960 12.98197460 -0.02419254 -0.01046345 0.17056348 +O 11.81337180 12.21587120 5.39588480 -0.21730898 -0.20882763 -0.27078046 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=0.1 energy=-160.40015707 stress="0.0002741417171476929 9.549276154310989e-05 6.257874362811324e-05 9.549276154310989e-05 0.0002755087699254986 -1.1406170682277879e-05 6.257874362811324e-05 -1.1406170682277879e-05 0.0002265430136028109" free_energy=-160.40015707 pbc="T T T" +C 8.52221520 9.19778140 11.99569320 0.31598668 0.13928772 0.06657532 +C 9.69071720 8.35827280 11.47122380 -0.06809229 0.01884671 0.44485416 +C 7.18242880 8.72883340 11.45866660 0.05874172 -0.05222122 0.07461916 +C 11.05498420 8.77242980 12.02745540 -0.37521693 0.16156522 -0.05341202 +C 10.96134600 10.52816960 8.16497160 0.17829867 0.02246554 -0.01046882 +C 9.62272160 11.24301920 8.26584980 -0.17360164 -0.01000466 -0.06163370 +C 12.11663560 11.34233580 8.72941320 -0.07463728 0.15624048 0.01778223 +C 8.46185360 10.39961900 7.73698280 0.13066602 0.08733560 0.11556649 +H 8.51828440 9.13955240 13.10569820 -0.00063272 -0.01916728 -0.04189117 +H 9.48320060 7.30604780 11.72974320 -0.00101109 -0.00496103 -0.02875433 +H 9.68905420 8.42231460 10.38011120 0.00657583 0.01952422 -0.32708787 +H 7.18436780 8.74907980 10.36601200 -0.02004216 0.01374723 -0.24915227 +H 6.97203240 7.70363400 11.78704380 -0.04000741 -0.11886222 0.03856767 +H 6.36532760 9.36712960 11.81307680 -0.14317700 0.10203863 0.06999817 +H 11.07673500 8.68827060 13.11989240 0.00039235 -0.03579023 0.17353542 +H 11.27394920 9.81529180 11.77342620 0.04384538 0.09352143 -0.04229410 +H 11.85060760 8.14864040 11.62335440 0.24955069 -0.18563344 -0.12813704 +H 8.05538760 11.11185140 11.90725000 -0.55248240 0.40563214 0.23190912 +H 10.91979280 9.57510380 8.70479480 -0.02975189 -0.20998252 0.12497044 +H 11.17600440 10.27462960 7.11429600 0.01910231 -0.00637006 -0.16238680 +H 9.66864320 12.19479700 7.71365340 0.01051181 0.08499078 -0.04569072 +H 9.43291380 11.49446940 9.31863880 -0.03050665 0.01690864 0.10832137 +H 12.18344020 12.31775420 8.20894260 -0.01058089 0.04393369 -0.02060973 +H 11.94022260 11.55603640 9.79328920 -0.04003155 0.02042025 0.07002744 +H 8.59809100 10.14262600 6.68042660 0.02715023 -0.03846302 -0.17418032 +H 8.38135200 9.46118540 8.29965920 -0.01284714 -0.12856363 0.05450400 +H 7.50589780 10.92438760 7.83597280 -0.14779593 0.08539966 0.00264419 +H 13.58684200 10.46615060 7.76678140 0.01504760 -0.02497514 -0.10622051 +O 8.78930100 10.56986040 11.61132680 0.52595602 -0.51116637 -0.22415523 +O 13.37508420 10.66759420 8.69324460 0.13858965 -0.12569713 0.08219944 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=0.1 energy=-160.57539832 stress="0.0003639638117480637 -5.05293854304131e-06 5.9203485289054597e-05 -5.05293854304131e-06 0.00023502543671619655 3.270062695949183e-05 5.9203485289054597e-05 3.270062695949183e-05 9.312854030131658e-05" free_energy=-160.57539832 pbc="T T T" +C 8.48594900 9.15782360 11.91989980 -0.16935614 0.14153951 -0.39107516 +C 9.64770860 8.29641220 11.46090460 0.29443177 0.05292317 -0.06085932 +C 7.13626300 8.63386440 11.43811600 0.22053935 0.04000117 -0.09041028 +C 11.01260740 8.76186800 11.98089020 -0.07867384 -0.07850631 -0.65605726 +C 10.97773220 10.54111940 8.30753280 -0.05454243 0.19102277 0.07518387 +C 12.37809900 11.15194220 8.26798680 -0.01660624 -0.32359009 0.28028693 +C 9.86024560 11.58520160 8.36659260 0.02626352 -0.25350199 0.06918661 +C 13.48145400 10.09017940 8.25906600 -0.17577729 0.23567707 -0.00766093 +H 8.49566640 9.21660340 13.01552660 -0.00313449 0.01767472 0.32305643 +H 9.45686540 7.26972440 11.79178320 -0.06557874 -0.20974718 0.08826123 +H 9.64864220 8.26322700 10.35712500 -0.01570369 0.05138452 0.01679156 +H 7.12611360 8.55208040 10.34116060 0.00955168 0.01988809 -0.01500855 +H 6.93691160 7.64480260 11.85914980 -0.05798852 -0.21638684 0.09471246 +H 6.32045020 9.29845340 11.74025040 -0.14221127 0.11856991 0.06480810 +H 11.04305400 8.76219660 13.06453060 0.00969681 0.00539607 0.54555253 +H 11.23407720 9.77811900 11.63145240 0.01148469 0.06941725 0.01634943 +H 11.81714440 8.10266080 11.61774420 -0.04906727 0.01444584 0.02933018 +H 8.05182480 11.08668320 11.75318320 -0.41564501 0.35786279 0.22881079 +H 10.81669620 9.89234020 7.43858840 -0.03391974 -0.13011233 -0.18768512 +H 10.88746940 9.89538240 9.19332880 0.03375797 -0.04973692 0.10675578 +H 12.50384180 11.79539200 9.15243680 0.02805535 0.10286735 0.06511474 +H 12.47837660 11.80405080 7.39576000 0.03478285 0.18018998 -0.25885634 +H 10.09516120 12.32670760 9.14993200 0.02155767 0.09976061 0.11930101 +H 9.80144740 12.12585560 7.41732020 -0.02668627 0.14663533 -0.22788840 +H 13.39875220 9.43089400 9.12907600 -0.02425818 -0.11094630 0.19128382 +H 13.41048900 9.46291340 7.36785380 -0.00487379 -0.17608075 -0.24548571 +H 14.47835860 10.53972100 8.27384920 0.19545890 0.08990642 -0.00360789 +H 8.55595760 10.72698660 9.51836240 -0.02308308 -0.15304217 0.48160955 +O 8.72117640 10.49606600 11.39436020 0.42435649 -0.38997935 -0.18505161 +O 8.57007140 11.01049460 8.58739840 0.04716894 0.15646765 -0.46674842 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=0.1 energy=-160.33515638 stress="0.0001813059660394715 3.4647803044511885e-05 5.3389725508095495e-05 3.4647803044511885e-05 0.0002119813356347785 2.8098032024410377e-05 5.3389725508095495e-05 2.8098032024410377e-05 0.00033685379189375323" free_energy=-160.33515638 pbc="T T T" +C 8.36512340 9.03183400 12.17026360 0.01142995 0.09133531 -0.57866434 +C 9.56954900 8.16292040 11.80878020 -0.01489346 0.16303428 0.10852655 +C 7.09519000 8.62698800 11.41680680 0.56671842 -0.16977029 -0.07711877 +C 10.81018140 8.45196840 12.65311580 -0.15152561 -0.05674275 -0.01012959 +C 11.39549300 10.87191240 7.87648640 -0.18854508 0.02094173 -0.02028168 +C 10.33968660 11.57600880 7.01907540 0.30865305 0.01901270 -0.14613057 +C 11.20820220 11.10495960 9.37228260 0.44239726 0.16792241 -0.27240314 +C 10.57975420 11.40263400 5.51568460 0.15793448 -0.23023541 0.42995276 +H 8.18472560 8.94904000 13.24800600 -0.05123520 -0.01814750 0.41430077 +H 9.26987880 7.11162500 11.91906380 -0.03835834 -0.13064831 0.01753839 +H 9.79971740 8.31829400 10.74364900 -0.00192661 0.01497580 -0.09318923 +H 7.25875800 8.69534500 10.33216700 0.01650087 0.03380111 -0.04936509 +H 6.82119180 7.59461780 11.65458420 -0.08442538 -0.20513982 0.06427293 +H 6.25844660 9.26610620 11.68092240 -0.38884829 0.30630987 0.12451406 +H 10.59851360 8.31206420 13.72321880 -0.01484529 -0.01466770 0.07251916 +H 11.15531500 9.47701600 12.49744180 0.04367525 0.14911245 -0.02907415 +H 11.63297380 7.78123100 12.38201020 0.09542242 -0.07997427 -0.03537791 +H 8.00324220 10.96961840 12.12886020 -0.55328456 0.43578299 0.20809480 +H 11.37453300 9.78871420 7.67904080 -0.00788675 -0.08372305 -0.00022909 +H 12.39675340 11.22114620 7.57557380 0.12697453 0.05631350 -0.01480860 +H 10.32924900 12.64865460 7.26361280 -0.00743644 0.12518687 0.03733316 +H 9.34942040 11.19515140 7.28430580 -0.28523645 -0.11415588 0.06640726 +H 11.25978140 12.18801200 9.58953820 -0.03600644 0.09244494 0.01983957 +H 10.23802840 10.75295180 9.71056660 -0.42596849 -0.14287053 0.14936036 +H 11.54410500 11.82841740 5.22243760 0.20233611 0.10110451 -0.05726000 +H 10.59928600 10.33915960 5.24398620 -0.02586479 -0.11188438 -0.04463690 +H 9.80911800 11.88666440 4.92476860 -0.35465854 0.21161888 -0.25615349 +H 13.05636760 10.66040840 9.89144680 0.06752732 0.05850767 -0.05106361 +O 8.72366740 10.39967880 11.85409620 0.57607703 -0.51552524 -0.17005665 +O 12.16314020 10.39315640 10.16472200 0.01529903 -0.17391988 0.19328304 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=0.1 energy=-160.36238476 stress="0.00038823250316148916 9.09396368093602e-05 1.4607359573324763e-05 9.09396368093602e-05 0.000212079333569564 8.125206566489426e-05 1.4607359573324763e-05 8.125206566489426e-05 0.00021061437023810054" free_energy=-160.36238476 pbc="T T T" +C 8.58427880 9.20666140 12.08602800 -0.14958597 0.00580461 -0.32756002 +C 9.71348040 8.31049440 11.60617420 0.27374101 -0.21241396 -0.05078752 +C 7.25180440 8.83525920 11.43807320 0.07442376 0.12978287 0.47492871 +C 11.09566400 8.72432160 12.11789700 -0.14977223 0.08150664 -0.11986104 +C 10.81190440 11.11459400 8.40061040 -0.04385651 -0.13143091 -0.10323268 +C 12.30692360 10.87024280 8.20945440 0.21408069 0.02103670 0.07607453 +C 9.96337760 9.94142940 7.91962460 -0.16325463 0.28116515 0.26352861 +C 13.16464700 12.10457660 8.50881880 -0.11922915 -0.26721718 -0.18329517 +H 8.50437300 9.11230280 13.17951520 -0.05583258 -0.03511317 0.29882744 +H 9.49074660 7.27585900 11.92104200 -0.02209957 0.02197389 0.01463130 +H 9.70865060 8.30403500 10.50304040 -0.00772977 0.03774234 -0.00223534 +H 7.30906000 8.96016440 10.35806100 0.03609470 0.04567458 -0.38085146 +H 6.99304220 7.79660840 11.66738620 -0.05572333 -0.19368401 0.00658851 +H 6.43742080 9.46507220 11.83204980 -0.01446265 0.02341931 -0.02314489 +H 11.13021320 8.72480460 13.21456980 0.00814650 -0.00489155 0.13227997 +H 11.34164420 9.73895920 11.77581760 0.01167490 0.01804432 0.01498297 +H 11.87637500 8.04501040 11.75498520 0.05549135 -0.08914347 -0.03186875 +H 8.13495180 11.06913660 11.62234120 -0.08824579 0.05079304 -0.01378910 +H 10.58383480 11.30876180 9.45792360 -0.03484991 0.00594832 0.11555776 +H 10.51822780 12.01450960 7.83717240 -0.04196377 0.14678942 -0.06925095 +H 12.50420340 10.53642900 7.17637860 -0.03128828 0.00158094 -0.04864744 +H 12.62617700 10.03619100 8.85916200 -0.02678460 -0.00486510 0.00581422 +H 10.15734000 9.74288840 6.85833200 0.06093698 -0.05155103 -0.32547755 +H 10.23124340 9.03639620 8.47308360 0.01925081 -0.20002831 0.11479879 +H 12.90379660 12.92890960 7.83709920 -0.05036805 0.17093390 -0.11970753 +H 13.01517920 12.45208700 9.53160360 -0.05656214 0.09567760 0.32030115 +H 14.23195700 11.89648500 8.37823660 0.14859301 -0.05051236 -0.01711723 +H 8.28388320 10.92602240 7.70056320 -0.23818339 0.73428191 -0.41651553 +O 8.94872740 10.56425860 11.77739560 0.14644755 0.13941982 -0.01818067 +O 8.55427200 10.12405680 8.14601100 0.30091108 -0.77072432 0.41320890 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=0.1 energy=-160.33323489 stress="0.00034777080926432657 6.815927693756547e-06 -6.212260165817544e-05 6.815927693756547e-06 0.00014829028018232334 2.3178861504954998e-05 -6.212260165817544e-05 2.3178861504954998e-05 0.00026369562788217663" free_energy=-160.33323489 pbc="T T T" +C 8.23742300 8.59816540 12.60725740 -0.00994257 -0.08263020 -0.28891197 +C 9.49200180 8.08201360 11.88946500 -0.23446592 -0.09171080 0.06368258 +C 6.95832240 8.25175720 11.84241620 0.15358991 0.45354261 0.12538769 +C 10.78437940 8.41740180 12.60451420 0.29249118 -0.00108651 0.19844951 +C 10.87223560 11.04844300 7.74808740 0.26215144 -0.11863188 0.21624722 +C 11.05206540 11.49799820 9.20450060 -0.57079112 0.24350252 -0.35453974 +C 12.17441620 11.09311340 6.95534000 -0.05294309 0.01681166 0.11997409 +C 9.72036660 11.59656720 9.95552940 0.31052396 0.09567860 -0.01432256 +H 8.19643560 8.14567400 13.60581180 -0.00997804 -0.09606210 0.20721104 +H 9.39079880 6.99192120 11.76922180 -0.00467267 -0.08311165 -0.00176626 +H 9.50401020 8.49393700 10.87093040 0.00295088 0.09012663 -0.20817420 +H 6.97110160 8.72727480 10.84919480 0.00920357 -0.00410582 -0.07754797 +H 6.85497600 7.17775660 11.70137940 -0.03445328 -0.38841130 -0.04615393 +H 6.08052000 8.62735620 12.38161980 -0.07864519 -0.00403231 0.05077226 +H 10.79902120 8.00004760 13.62483320 -0.01547368 -0.01701778 -0.02626357 +H 10.91216860 9.50228980 12.70423740 -0.00656083 0.08664553 -0.00590286 +H 11.66265320 8.02093720 12.07309100 -0.02602393 -0.01160605 -0.02171208 +H 8.32290720 10.47914980 12.02443720 0.00608927 -0.02716372 0.00038602 +H 10.48535140 10.01870020 7.72426680 -0.06740274 -0.08585355 -0.01902740 +H 10.12358900 11.68073240 7.25018080 -0.13611548 0.13764900 -0.06604463 +H 11.54398360 12.47845480 9.22111980 0.12200882 0.18409585 0.02576865 +H 11.71687420 10.80958120 9.71931900 0.30961713 -0.34347215 0.23317463 +H 12.56136780 12.12623900 6.92615920 0.05634966 0.15489809 0.02822689 +H 12.94302640 10.47515200 7.44132920 0.03146896 -0.04475609 0.07133683 +H 9.06634100 12.35679280 9.51552300 -0.09158991 0.12232547 -0.09806482 +H 9.18954040 10.64274780 9.91678820 -0.16338202 -0.27024388 -0.01140121 +H 9.88051640 11.86031780 11.00827860 0.00477912 0.02625675 0.12248484 +H 11.38955740 11.07958340 5.15615120 -0.10813768 0.09647344 -0.07438345 +O 8.31882400 10.00490200 12.87711700 -0.02964942 0.16536349 0.03992228 +O 12.05628480 10.56477960 5.63791640 0.07900368 -0.20347387 -0.18880788 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=0.1 energy=-160.37292295 stress="0.0002789184064968226 2.000349373716189e-05 6.750169026058978e-05 2.000349373716189e-05 0.00030970684102994494 -6.58944205210562e-06 6.750169026058978e-05 -6.58944205210562e-06 0.00032819947761904083" free_energy=-160.37292295 pbc="T T T" +C 8.42345500 9.11019820 12.04753400 -0.26522713 0.27494549 0.03651507 +C 9.60947520 8.32735520 11.51456560 0.21465013 0.14290860 -0.01177198 +C 7.08779700 8.61058260 11.50451680 0.18108729 -0.07046813 -0.03500959 +C 10.94572960 8.73312560 12.14326060 -0.04785821 -0.04779123 -0.41241061 +C 10.95182940 11.07614400 7.87425560 0.13658294 -0.07963532 0.00936748 +C 11.69475780 9.73714860 7.80930900 -0.07001490 0.09254911 0.01747586 +C 10.87424000 11.62830840 9.28960360 -0.05547738 0.10470001 0.17688353 +C 11.87228960 9.21610920 6.38496100 -0.17197936 -0.04171464 0.17794602 +H 8.41647560 9.03447580 13.15190000 0.02215572 -0.02456501 0.06821959 +H 9.42111200 7.26217140 11.69266420 -0.04923862 -0.19020801 0.02770563 +H 9.64250920 8.45877540 10.41905500 0.02072671 0.01615623 -0.01755267 +H 7.07569420 8.67969760 10.40915420 0.00340273 -0.00139856 -0.09865330 +H 6.91354160 7.56471200 11.79006200 -0.00595974 -0.09720213 0.02308243 +H 6.25368000 9.20364220 11.89137020 -0.14682523 0.13299557 0.09109178 +H 10.94313640 8.56505340 13.22234780 -0.00754191 -0.04668134 0.27539957 +H 11.15188040 9.79454940 11.96338640 0.01150196 0.08616484 0.02287111 +H 11.77464220 8.15351440 11.70910220 -0.01238303 -0.00400860 0.03413068 +H 8.00146700 11.04259980 12.17284000 -0.51814379 0.38872663 0.40261606 +H 11.45162760 11.81510420 7.22941960 0.02456232 0.06264895 -0.06644363 +H 9.93341480 10.95345520 7.47636840 -0.13554822 -0.02867580 -0.04542845 +H 11.14938000 8.99515000 8.41711700 -0.01431430 -0.04558776 0.00023854 +H 12.68154160 9.84546500 8.28738760 0.08164709 0.01692884 0.03018770 +H 10.43689700 10.88298360 9.97503300 0.00569941 -0.02028800 -0.00446740 +H 11.88539220 11.86107540 9.66315820 0.01735798 -0.00006282 -0.02979810 +H 10.90015500 9.08968180 5.88881660 -0.07642404 0.00234302 -0.05449213 +H 12.46496220 9.90969260 5.78226880 0.12277237 0.15616796 -0.13630640 +H 12.37615940 8.24445560 6.37372880 0.10337955 -0.15914788 -0.01412378 +H 9.19916280 12.62814920 9.46958280 -0.33887369 -0.09786657 0.03667733 +O 8.62467980 10.50237800 11.68596120 0.58402070 -0.55476861 -0.44102219 +O 10.13260080 12.85958580 9.38119800 0.38626265 0.03283518 -0.06292817 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=0.1 energy=-160.36360011 stress="0.0003810699782244632 7.4771344460252405e-06 6.88755712493792e-05 7.4771344460252405e-06 0.00021281817221234042 5.4248557163817036e-05 6.88755712493792e-05 5.4248557163817036e-05 0.0002334206635803133" free_energy=-160.36360011 pbc="T T T" +C 8.48134400 9.01425440 12.41312720 -0.04697358 -0.35200942 0.02108421 +C 9.60191460 8.13971520 11.84475000 0.11880017 0.58237212 0.04484012 +C 7.09969600 8.51948820 11.98421560 0.18445902 0.15968533 0.00549851 +C 10.99770880 8.58182380 12.29725320 -0.15032088 -0.06471854 -0.40269078 +C 10.91006180 11.26228220 7.80952480 0.18589910 0.19548568 -0.18994819 +C 10.05847460 10.30309060 8.61398380 -0.31297744 -0.29753526 0.24035978 +C 12.40006680 10.98661620 7.93750100 0.04871193 0.04574156 0.16747212 +C 8.55469600 10.55452140 8.45899720 0.27340820 -0.09001106 0.17263984 +H 8.54535560 8.97793500 13.51941020 0.00638531 0.03264476 0.06794415 +H 9.41621300 7.10519740 12.13875460 -0.07665198 -0.30526616 0.10694661 +H 9.53152460 8.18232460 10.74806980 0.01012210 -0.03553697 -0.12014597 +H 7.02172660 8.51460840 10.89063960 -0.01826473 -0.00870275 -0.13874394 +H 6.90957040 7.50476100 12.35124980 -0.00043899 -0.13805983 0.06713518 +H 6.31053360 9.17073400 12.37915980 -0.13165215 0.08412971 0.06385143 +H 11.09317160 8.53461540 13.38198120 0.03504885 -0.01979970 0.35488980 +H 11.20167260 9.61431640 11.98484960 -0.01293181 0.03120646 -0.00085143 +H 11.77117600 7.93761820 11.85819260 0.05660184 -0.03581814 0.00162585 +H 7.99020360 10.91280880 12.27237160 -0.29490339 0.23522966 0.12509086 +H 10.63838720 11.22097920 6.74312740 -0.03657082 -0.02270131 -0.08578486 +H 10.71091540 12.29608400 8.13709780 -0.04632387 0.12287557 0.04909952 +H 10.32094080 10.36871080 9.68537180 -0.01756612 0.01841910 -0.07204153 +H 10.28518680 9.26422740 8.30952880 0.01576736 0.02847435 -0.01122891 +H 12.70803960 11.03608380 8.99956260 -0.02644164 0.00076255 0.07739887 +H 12.62883140 9.97492480 7.58887940 0.02761106 -0.23821733 -0.07966555 +H 8.29405180 11.55612440 8.81344620 -0.05997313 0.22935946 0.03560947 +H 8.23961340 10.46881740 7.41577420 -0.06772331 -0.01833461 -0.24576523 +H 7.97017580 9.84641880 9.05693280 -0.05346318 -0.10068934 0.04150466 +H 13.04684600 12.76482880 7.40233040 0.00064941 -0.03397982 0.00225576 +O 8.72115980 10.36019060 11.96922020 0.31738979 -0.17147968 -0.16433183 +O 13.22193180 11.84253880 7.14106740 0.07232287 0.16647359 -0.13404851 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=0.1 energy=-160.38245162 stress="0.00025096987734050453 3.4810469255350655e-05 0.00010238080363330689 3.4810469255350655e-05 0.00022257285830443695 3.8913294071704384e-05 0.00010238080363330689 3.8913294071704384e-05 0.0002544351070336128" free_energy=-160.38245162 pbc="T T T" +C 8.52820680 9.20835500 11.92718200 -0.27689701 0.05482413 -0.01081033 +C 9.68192700 8.33892040 11.45628360 0.12861833 0.02817147 0.18221185 +C 7.17515640 8.71261100 11.41945020 0.25148698 -0.10381342 0.23753205 +C 11.02908760 8.73697420 12.06338060 -0.25462044 -0.64254569 0.04774313 +C 10.88818120 10.68261440 8.60630600 -0.05007048 -0.04688848 0.01424503 +C 11.76718140 11.91653900 8.81321960 -0.03816893 -0.07333398 -0.17294535 +C 10.62464440 10.35812020 7.14285740 -0.06423648 -0.06938770 0.00114130 +C 11.98321040 12.24928740 10.28250000 0.02960156 0.04973874 -0.06383996 +H 8.51487700 9.22118800 13.03445860 0.02236673 -0.03917593 0.08101671 +H 9.44433240 7.29309560 11.70792660 0.01393012 -0.02712797 0.00598067 +H 9.72809920 8.39771220 10.36162360 -0.00179853 -0.00172169 -0.19363073 +H 7.16899080 8.68154740 10.32963140 0.00066958 -0.01564698 -0.33568793 +H 6.96347240 7.70412780 11.79963160 -0.02163904 -0.08094491 0.01942863 +H 6.36450220 9.36712100 11.74948080 -0.19561453 0.17350762 0.08683020 +H 11.02506400 8.59077360 13.15125860 -0.00854747 0.01699605 0.13002955 +H 11.25678740 9.77217040 11.86245520 0.11321079 0.59915941 -0.12478062 +H 11.83617140 8.11802920 11.65487700 0.11350702 -0.05191795 -0.05604909 +H 8.08194100 11.13273560 11.78298300 -0.03283453 -0.01290028 0.02677537 +H 11.35396880 9.80484280 9.08220820 0.03786673 -0.03934629 0.03112676 +H 9.92557020 10.83273880 9.12570320 -0.01989097 0.00719935 0.02577754 +H 11.30594140 12.77602000 8.30048220 -0.03839541 0.07781282 -0.02301612 +H 12.73928680 11.75846960 8.31773120 0.06654267 0.00147073 -0.02317198 +H 10.18803320 11.23520120 6.63041300 -0.04362912 0.07803948 -0.03057882 +H 11.56203520 10.11637120 6.62285400 0.07479808 -0.02908083 -0.03644780 +H 11.02904280 12.39071700 10.79781220 -0.20383049 0.02978130 0.10795531 +H 12.50923560 11.43982300 10.79645640 0.12678857 -0.17873493 0.10356087 +H 12.57719760 13.16045420 10.40766240 0.09654132 0.15129672 0.01376478 +H 8.95945320 9.36381980 7.41876700 -0.61701225 0.12817198 0.35316109 +O 8.78613140 10.54748840 11.45474100 0.10311707 0.08561340 -0.08137052 +O 9.78563000 9.20271960 6.95769340 0.68814009 -0.06921617 -0.31595160 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=0.1 energy=-143.99358338 stress="0.0002944605007183488 -1.8730394396228104e-05 3.1567499702215104e-05 -1.8730394396228104e-05 0.00021916322173311297 4.3076155964339986e-05 3.1567499702215104e-05 4.3076155964339986e-05 0.00018566469272998645" free_energy=-143.99358338 pbc="T T T" +C 8.69992100 8.90629900 11.53054660 -0.17810340 -0.22862678 0.03845171 +C 9.72985420 7.80973320 11.25944140 0.17707080 0.51172437 -0.06484990 +C 7.29547740 8.53033440 11.05821680 0.47012542 -0.16388345 -0.11301811 +C 11.12735680 8.14683060 11.78829940 -0.12645613 -0.10982590 -0.41232980 +C 10.61090800 12.22977680 8.49915000 0.43843549 -0.19986631 0.27483150 +C 11.33812680 10.91743220 8.19125400 -0.04837503 0.19568405 0.12664088 +C 11.46804340 13.45656760 8.22913020 0.12452771 0.07153760 -0.22991593 +H 8.67551720 9.10639840 12.61774680 0.00814155 0.03987674 0.09913900 +H 9.36899040 6.88421480 11.70865760 -0.14592103 -0.30238828 0.17032791 +H 9.77075520 7.64680260 10.17311360 0.01140930 -0.05645115 -0.12898135 +H 7.30835000 8.32303560 9.97946300 -0.03390788 0.00588675 -0.07321055 +H 6.94338980 7.63129740 11.57554660 -0.05816704 -0.11294533 0.09636006 +H 6.58272880 9.33109680 11.25478860 -0.24758907 0.27270295 0.06594713 +H 11.11713000 8.28397600 12.86731860 -0.00380629 0.05928862 0.43166182 +H 11.51132820 9.06637880 11.33128420 0.01225169 0.07282164 -0.03730789 +H 11.83512180 7.34212920 11.55491980 0.05535514 -0.07180660 -0.00381980 +H 8.44959360 10.75588580 10.86120100 -0.24862297 0.22894116 -0.00262650 +H 9.69426560 12.26307960 7.91503660 -0.40648535 0.01934451 -0.27004619 +H 10.31897040 12.21551740 9.56125520 -0.06306200 0.00459921 0.08151765 +H 11.65674680 10.90742720 7.14300320 0.06875075 -0.00674026 -0.24140139 +H 12.26017160 10.85479320 8.80418580 0.04096219 0.01118283 0.07059613 +H 11.75177980 13.52624620 7.16586700 -0.02035326 -0.02675765 0.01264929 +H 10.94167100 14.38106720 8.48443100 -0.11167390 0.16221046 0.04464314 +H 12.39956080 13.44364200 8.80959300 0.09213185 -0.05604548 0.09390622 +H 10.07172560 9.85706700 9.24203720 -0.05779908 0.01532961 0.07394119 +O 9.16227260 10.10289300 10.86132720 0.32885003 -0.18877004 -0.05545013 +O 10.52317900 9.76969240 8.37356680 -0.07768948 -0.14702327 -0.04765610 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=0.1 energy=-143.82619374 stress="0.00023772047042467992 -3.140577595925434e-06 8.699693166812187e-05 -3.140577595925434e-06 0.00023052319276484104 5.7734901882298145e-05 8.699693166812187e-05 5.7734901882298145e-05 0.0002560893878198825" free_energy=-143.82619374 pbc="T T T" +C 8.65349520 9.06837640 11.50324920 -0.03462947 -0.07364682 -0.26276670 +C 9.77545280 8.16455020 10.99641200 0.04214006 0.10050733 0.36118388 +C 7.28443020 8.66593720 10.95957540 0.29575615 -0.05933426 -0.01685774 +C 11.14397860 8.49137140 11.60425900 -0.34064776 -0.46819289 0.19742909 +C 10.84500620 12.01086560 8.58099500 0.41029354 -0.10928242 0.02567142 +C 11.28202540 10.57544420 8.28731140 -0.62402830 0.10869588 0.06423440 +C 11.49957220 12.55389240 9.85448540 0.03913143 0.22234667 -0.39095422 +H 8.63543060 9.02429600 12.60414040 0.00505782 -0.01767774 0.23528086 +H 9.49854720 7.12361200 11.22069380 0.00935877 -0.06879895 0.02196728 +H 9.81432220 8.24785680 9.90618900 -0.00090924 0.02816005 -0.30611364 +H 7.28797840 8.71393960 9.86392420 -0.01236771 0.01329223 -0.12840731 +H 7.03385360 7.64218940 11.25817120 -0.06072589 -0.15319889 0.06343041 +H 6.49860720 9.32757720 11.33254320 -0.19066667 0.16353201 0.09198005 +H 11.13619780 8.32399260 12.69501560 -0.00150380 0.04057748 -0.05281134 +H 11.41913360 9.52542780 11.42506960 0.10523471 0.40809791 -0.07071805 +H 11.92037100 7.84696720 11.18004600 0.13633691 -0.07463793 -0.07240822 +H 8.31184140 11.00953440 11.43128740 -0.22322338 0.21135121 0.10957518 +H 11.08726200 12.63982180 7.71168800 0.00850573 0.06805960 -0.04796372 +H 9.75756480 12.02969340 8.69889600 -0.30890540 -0.02869160 0.03417459 +H 12.34234040 10.53433180 8.04211560 0.35872678 -0.00618320 -0.11960075 +H 11.11778320 9.96199600 9.18808680 0.04211318 -0.04651721 0.05097214 +H 12.59532780 12.50484180 9.79200960 0.09983048 -0.00621995 -0.00737141 +H 11.22908500 13.60604480 10.02140820 -0.01384907 0.02560400 0.02239168 +H 11.18229700 11.98086940 10.72265520 -0.11822376 -0.21266679 0.32605125 +H 9.65047620 10.00358260 7.35431980 -0.33829601 0.02280234 0.11336523 +O 8.98961280 10.40906000 11.09254700 0.25032377 -0.08571770 -0.14286131 +O 10.59759540 9.99622880 7.16145860 0.46516713 -0.00226036 -0.09887305 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=0.1 energy=-143.85199623 stress="0.0003036456491027085 -3.851129719343362e-06 4.870333831299906e-05 -3.851129719343362e-06 0.000170065663462214 3.2267703403502316e-05 4.870333831299906e-05 3.2267703403502316e-05 0.0002385525696968153" free_energy=-143.85199623 pbc="T T T" +C 8.62066880 8.99455600 11.54549200 -0.09350015 -0.12470727 -0.25627038 +C 9.75693880 8.16198980 10.96586660 0.07037189 0.09847297 0.16683577 +C 7.26525800 8.61259300 10.95214460 0.25078344 0.36494894 -0.08967592 +C 11.11255860 8.43867320 11.60587040 0.01267367 0.03067445 0.01045697 +C 11.77836760 11.24710260 8.82023700 0.01766316 0.05489831 -0.08957566 +C 10.41670980 11.29506380 8.14733440 -0.16730601 0.00997165 -0.06442134 +C 11.81661880 12.08542060 10.09398460 0.05371252 0.04628346 -0.04281390 +H 8.59464340 8.84369120 12.63613260 -0.01101968 -0.04771734 0.26916254 +H 9.49563940 7.10589540 11.08626540 -0.06926757 -0.25202124 0.04343638 +H 9.80377540 8.34885740 9.88785340 -0.00750328 0.06909895 -0.27003351 +H 7.28203360 8.73438820 9.85973140 0.00639914 -0.02312775 -0.04429834 +H 7.01200420 7.58104740 11.18995260 -0.09055659 -0.36465185 0.07601696 +H 6.47167280 9.25586120 11.35120100 -0.14171088 0.07285826 0.07667955 +H 11.08827900 8.24777560 12.68662980 -0.01508679 -0.03792311 0.12602345 +H 11.41217820 9.48281300 11.46456980 0.01065666 0.09185862 -0.01723777 +H 11.89632800 7.80367020 11.17524480 0.05408297 -0.07094110 -0.05642529 +H 8.20445040 10.92506240 11.58703680 -0.10117769 0.06248481 0.05156585 +H 12.01732660 10.20057160 9.04063200 0.04955287 -0.21007839 0.06991187 +H 12.54578600 11.59483420 8.10662180 0.04922751 0.04843831 -0.01248810 +H 9.65141980 10.88687080 8.82166760 -0.03280047 -0.02425045 0.06575550 +H 10.13431900 12.34393660 7.93590740 0.00571118 0.08658816 -0.01457378 +H 11.04596880 11.75227580 10.80009840 -0.06688981 -0.03003515 0.07603994 +H 12.79275440 12.01368520 10.59074740 0.05830107 -0.00630962 0.03996252 +H 11.63571180 13.14721280 9.87375160 -0.02066806 0.07487415 -0.00300357 +H 10.98374180 10.84038940 6.32193020 0.19019352 0.08814315 -0.18054946 +O 8.93756380 10.37115700 11.27349220 0.11913649 0.11911853 -0.09248590 +O 10.32979080 10.50480560 6.95199380 -0.13097912 -0.12694944 0.16200561 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=0.1 energy=-143.76208845 stress="0.00023700702224102759 6.59227756970151e-05 6.083671970655185e-05 6.59227756970151e-05 0.0002194607731976712 -3.0072520953365295e-05 6.083671970655185e-05 -3.0072520953365295e-05 0.0002522027314305946" free_energy=-143.76208845 pbc="T T T" +C 8.43594240 8.80394100 11.90597360 -0.02620812 0.07305852 0.01127374 +C 9.54072020 7.83481560 11.52339460 0.36747715 -0.06314946 -0.00658763 +C 7.15201880 8.54398860 11.13193660 0.01211503 -0.09544031 -0.03771055 +C 10.85470520 8.04803980 12.28397080 -0.31283212 0.25256168 -0.07055289 +C 11.65185440 10.94046560 7.92159240 0.03390490 -0.06050437 0.20126476 +C 10.85668040 12.23975220 7.94650420 -0.01122335 -0.08624602 0.02036422 +C 11.29799200 10.02081160 9.09357940 -0.37842326 0.53260282 -0.18983283 +H 8.23745560 8.69568280 12.99012660 -0.01889221 0.00931185 0.09262901 +H 9.17687280 6.81232580 11.69354100 -0.09220207 -0.11003879 0.03263523 +H 9.72353100 7.92052880 10.44073160 -0.02412650 0.02982447 -0.05555582 +H 7.33023560 8.64696200 10.05361620 0.03227540 0.00467396 -0.09446763 +H 6.76872740 7.53151500 11.32401220 -0.00132652 -0.04730547 0.02726654 +H 6.36600600 9.25279080 11.41358880 -0.14451709 0.13649576 0.06989913 +H 10.71047780 7.90319880 13.36079740 -0.01038028 -0.03310500 0.17478204 +H 11.22188700 9.07214880 12.13347300 0.02165602 -0.00591492 -0.00098984 +H 11.62807120 7.35409340 11.95031240 0.15940708 -0.18249729 -0.09236505 +H 8.24734800 10.76209960 11.89796240 -0.54293091 0.49649217 0.19275475 +H 11.46790500 10.43218980 6.96932520 -0.04753391 -0.09077940 -0.22024648 +H 12.72864400 11.17560020 7.94646160 0.09529275 0.04511856 -0.00010325 +H 9.78051280 12.02170980 7.87119060 -0.03760907 0.01005745 -0.02153696 +H 11.01290060 12.75522060 8.91174380 0.01976530 0.06396844 0.07854759 +H 10.22211720 9.79160380 9.09436440 -0.00181749 -0.03719791 -0.00796881 +H 11.84487040 9.08658880 9.06037140 0.28583215 -0.44283170 -0.04393784 +H 11.50341520 10.50438080 10.05341760 0.06265449 0.06644014 0.18238521 +H 12.09063040 13.33386700 6.88394060 0.19640770 0.04640467 0.00356653 +O 8.92985680 10.13659620 11.65035740 0.54893379 -0.49598401 -0.20243437 +O 11.14765280 13.11093060 6.84779380 -0.18569884 -0.01601584 -0.04307880 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=0.1 energy=-143.99334024 stress="0.0002526534058385381 1.048987969354346e-05 8.261672170319564e-05 1.048987969354346e-05 0.0003085529545133156 -4.0210529328427955e-05 8.261672170319564e-05 -4.0210529328427955e-05 0.00016146795343376417" free_energy=-143.99334024 pbc="T T T" +C 8.53072840 8.87688440 11.43534820 0.30835693 0.16612741 -0.07509662 +C 9.65387860 7.84566160 11.30927180 -0.04721302 0.41123468 0.47866956 +C 7.18278040 8.35445700 10.97956580 0.10176032 -0.16710449 -0.01828082 +C 11.00178080 8.32845600 11.85361640 -0.11834257 -0.12193558 -0.49314857 +C 10.77001700 12.21681120 8.02834660 0.58899744 -0.12805832 -0.18131567 +C 11.43152620 10.95317620 8.59717320 0.01056673 0.29941302 -0.09648233 +C 11.61335820 13.47285620 8.25942600 -0.13016800 -0.06852795 -0.01007632 +H 8.47150020 9.20564040 12.48905440 -0.03080307 -0.00183582 0.09445944 +H 9.33227340 6.95291240 11.85606260 -0.07314619 -0.21603544 0.10228921 +H 9.74580380 7.56348000 10.26323120 0.06554956 -0.12627043 -0.48192425 +H 7.23827740 8.02085600 9.93558980 -0.02082935 -0.02562244 -0.10027934 +H 6.87475500 7.50179900 11.59966720 -0.04781633 -0.04959270 0.03833316 +H 6.40793040 9.12376120 11.05998660 -0.15729739 0.14054040 0.01749350 +H 10.93055920 8.62147300 12.89841520 -0.05633607 0.11204229 0.41871372 +H 11.36743260 9.18716600 11.27889060 0.02559513 0.07866636 -0.02434108 +H 11.75469780 7.53575220 11.77373180 0.07598458 -0.08102875 0.00741251 +H 8.20829680 10.67013420 10.63604420 -0.44516249 0.37137966 0.00460994 +H 10.60734040 12.06074440 6.95158820 -0.05666352 -0.00674669 -0.07129053 +H 9.78717840 12.33441560 8.48178820 -0.41996066 0.04951279 0.20965709 +H 12.40160920 10.78463920 8.09808060 -0.04137475 -0.03214953 -0.04275162 +H 11.65249640 11.11737180 9.66644980 0.02679578 -0.00489416 0.18371576 +H 12.61180100 13.37869440 7.81262220 0.09330265 -0.04121537 -0.06260184 +H 11.13975040 14.36235800 7.82311460 -0.02869387 0.04663891 -0.02349594 +H 11.75129000 13.66393960 9.33144900 0.02449200 0.02842947 0.13132583 +H 9.94809040 9.80312760 9.08762420 -0.33461283 0.01329193 0.32632298 +O 8.92979320 10.03401100 10.64070420 0.40745082 -0.49707309 0.03157958 +O 10.65078580 9.78187200 8.41424700 0.27956817 -0.14918614 -0.36349735 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=0.1 energy=-143.71261359 stress="0.00023664837264363608 -9.560575158281577e-06 3.494951759565708e-05 -9.560575158281577e-06 0.0001758225194044724 -2.1633738471787844e-05 3.494951759565708e-05 -2.1633738471787844e-05 0.0002038919341095406" free_energy=-143.71261359 pbc="T T T" +C 8.40552180 8.81710080 11.65690720 0.28753555 0.11414403 -0.01926426 +C 9.58923000 8.00576200 11.12586500 0.06696938 0.49821600 0.14388201 +C 7.09534240 8.43517760 10.99526840 -0.10096575 0.09536203 -0.01036503 +C 10.91198760 8.29883400 11.83708160 -0.42242035 0.21961697 0.06476885 +C 11.19730200 12.19267360 7.85738940 -0.06406758 0.04405898 0.15181739 +C 11.58806620 10.98891340 8.70252580 0.02521916 -0.17768450 -0.04286268 +C 11.09211140 11.86803540 6.37238520 0.10360343 -0.28980135 0.17177400 +H 8.33257020 8.63935160 12.74466920 -0.03146744 -0.02753329 0.18223404 +H 9.33555300 6.95006640 11.20928140 -0.10180309 -0.43225580 0.04216281 +H 9.68525180 8.22659980 10.05601720 0.02007121 0.02825497 -0.25385383 +H 7.15660500 8.59417960 9.91347340 0.00900381 0.02850565 -0.18541492 +H 6.85141660 7.38443060 11.17725060 -0.04181865 -0.22734140 0.04964186 +H 6.26211160 9.04006000 11.38095880 -0.05348191 0.04687036 0.03454818 +H 10.82431160 8.08929260 12.91064380 0.01310645 -0.03931757 0.15527839 +H 11.19072280 9.35223240 11.71678640 0.02565954 0.06020656 -0.03882771 +H 11.71613720 7.68293520 11.44176020 0.29928116 -0.22938311 -0.16039063 +H 8.00545820 10.74257660 11.79987460 -0.54264242 0.38410958 0.27635053 +H 10.24728880 12.59260040 8.24110760 -0.08012190 0.03644818 0.00578432 +H 11.94741580 12.98252900 8.01360400 0.12081499 0.13168146 -0.01443831 +H 10.78795980 10.23603940 8.69075680 -0.09920418 -0.05832869 -0.02167687 +H 12.48856000 10.50689720 8.27861320 0.10455626 -0.03162617 -0.08061215 +H 10.35386100 11.07509620 6.19141940 -0.08232922 -0.05482294 -0.02770107 +H 10.79582460 12.73973860 5.79265100 -0.10295458 0.28612810 -0.19622795 +H 12.05573280 11.51306360 5.98019020 0.05734382 -0.01841931 -0.05224050 +H 12.48221760 11.95923400 10.15122140 0.17643641 0.16189237 0.01560545 +O 8.71452600 10.21137760 11.43277400 0.54464219 -0.51532467 -0.31663898 +O 11.78831880 11.28610180 10.08350040 -0.13096628 -0.03365644 0.12666707 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=0.1 energy=-143.78738467 stress="0.0002772394093344144 6.463474042474307e-05 2.0275848229378932e-05 6.463474042474307e-05 0.00017224671513569 8.072339735891371e-05 2.0275848229378932e-05 8.072339735891371e-05 0.00021279705718696754" free_energy=-143.78738467 pbc="T T T" +C 8.57653780 8.94965140 11.76881780 -0.11750177 -0.00813530 0.09181922 +C 9.69215300 8.04125520 11.26506840 0.25017343 0.49118563 -0.06593949 +C 7.21345800 8.54778220 11.21619040 0.01755756 -0.01454435 0.13544674 +C 11.08934480 8.45134700 11.74447720 -0.53411726 0.14865962 0.17910614 +C 10.34564480 11.24878060 8.30107940 -0.14237226 -0.18867905 0.04292073 +C 11.85576160 11.40129060 8.20779220 -0.07439713 0.20527849 0.01870945 +C 9.86044020 9.89470100 7.77560960 0.48853379 0.17601157 0.03579153 +H 8.55311820 8.89642120 12.87672420 0.00825932 -0.02550149 0.03479640 +H 9.46494760 7.02404520 11.57849380 -0.09428189 -0.40987198 0.14421740 +H 9.66076440 8.04798620 10.16647680 -0.00343652 -0.02206384 -0.13185913 +H 7.21812980 8.61284960 10.12389800 0.00599075 0.01018054 -0.20874019 +H 6.95944760 7.51852880 11.50147820 -0.01980218 -0.09792453 0.03542030 +H 6.41473800 9.20231180 11.59476380 -0.01982206 0.04923719 0.03844111 +H 11.13439360 8.46815840 12.84253100 0.02606089 -0.02155639 0.08634010 +H 11.33992600 9.45622580 11.39467000 0.04149799 0.15516842 -0.07831648 +H 11.84492280 7.76078940 11.38728340 0.34850188 -0.31998212 -0.16761619 +H 8.21235280 10.88942580 11.70673320 -0.17357448 0.11859283 0.08337882 +H 10.02880080 11.37082540 9.34711720 0.02830956 0.00881848 0.05209516 +H 9.86935560 12.05700620 7.72789400 -0.07913315 0.14576815 -0.11821600 +H 12.34637240 10.67315520 8.86370500 0.11104149 -0.10512623 0.11093379 +H 12.19928400 11.19887040 7.17699900 0.03646209 -0.01686583 -0.10829449 +H 10.36539260 9.07704460 8.30641360 0.01156905 -0.10503292 0.05986024 +H 8.79008160 9.77027640 7.91184400 -0.40730051 -0.02780639 0.07238551 +H 10.08671900 9.77511980 6.70989560 0.01358633 -0.01470295 -0.18365017 +H 11.90143340 13.35543860 8.10386020 -0.33778909 0.53543276 -0.43531065 +O 8.90492520 10.29650760 11.38006160 0.26173148 -0.05801971 -0.14569206 +O 12.31900220 12.68770700 8.65014280 0.35425266 -0.60852060 0.42197221 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=0.1 energy=-143.78542832 stress="0.000277544812617453 3.7243578033366346e-05 7.001014029526402e-05 3.7243578033366346e-05 8.848702331532612e-05 2.9120815641850615e-05 7.001014029526402e-05 2.9120815641850615e-05 0.0002441628937293254" free_energy=-143.78542832 pbc="T T T" +C 8.52489700 8.95054260 11.66902760 0.03494943 -0.10963281 -0.22783632 +C 9.69187880 8.15519880 11.08078520 -0.18477701 0.21017702 -0.01961840 +C 7.19468440 8.60165000 11.00247220 0.23675470 0.51410390 -0.02061694 +C 11.02492800 8.42078640 11.76388600 -0.10278768 -0.08796162 -0.03896265 +C 11.29394320 11.09570800 9.03272700 0.31427998 0.10992393 0.10774675 +C 11.08003060 11.53424780 7.59602660 -0.11126888 0.01644358 -0.04787727 +C 12.45144180 11.84002400 9.71271480 -0.51641297 -0.04681462 0.01467296 +H 8.45999280 8.72008860 12.74433060 -0.01984860 -0.03947224 0.26744686 +H 9.43589120 7.09156580 11.13983680 -0.04560604 -0.22120227 0.03237419 +H 9.75102900 8.40207600 10.00960320 0.03750067 0.03160066 -0.09986424 +H 7.24369240 8.82692640 9.92867360 -0.00392359 -0.00586655 -0.08370892 +H 6.95629540 7.55035640 11.13278020 -0.10487692 -0.45596443 0.06263625 +H 6.37458100 9.19209760 11.43520700 -0.07490202 0.02181102 0.03684819 +H 10.98591000 8.14125660 12.82151340 0.00268193 -0.06401368 0.21477727 +H 11.28044740 9.47832640 11.71102860 0.08736762 0.29100238 -0.01605506 +H 11.83210120 7.84883880 11.29616240 0.13866939 -0.09613745 -0.07387695 +H 8.10789280 10.86872260 11.83873380 -0.40799354 0.28316351 0.18326511 +H 10.36856560 11.22772580 9.60008380 -0.21018134 0.06930217 0.11691211 +H 11.50550020 10.01784380 9.05438040 0.04205898 -0.23495756 -0.04711228 +H 10.85169740 12.61030420 7.55711560 -0.01246133 0.04022763 -0.01407316 +H 12.00120500 11.37474900 7.00576360 0.08180881 -0.01140153 -0.06281305 +H 12.25816360 12.91842940 9.73251840 -0.00112050 0.19116460 -0.01456137 +H 12.56574420 11.51490960 10.75165340 0.04757150 -0.07642320 0.13875584 +H 13.39653840 11.67720840 9.19798420 0.34863673 -0.06688520 -0.18982246 +H 10.07947720 9.94017780 7.04889060 0.08309275 -0.59264564 0.04600677 +O 8.84550880 10.34637680 11.50720560 0.39369199 -0.26305844 -0.20352057 +O 9.96002640 10.89112620 6.96654920 -0.05290408 0.59351683 -0.06112266 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=0.1 energy=-143.81834363 stress="0.00025834455117271926 7.578498426682323e-05 6.141070136878633e-05 7.578498426682323e-05 0.00018711163682460347 2.2168429834074883e-05 6.141070136878633e-05 2.2168429834074883e-05 0.00021751769154263771" free_energy=-143.81834363 pbc="T T T" +C 8.59670420 8.99108020 11.57962400 -0.14502109 -0.19762178 -0.12762560 +C 9.70380080 8.09326700 11.03462800 0.00400295 0.10869908 0.04083721 +C 7.23783840 8.66790820 10.95801060 0.14812393 0.16589961 0.16333532 +C 11.04557180 8.29008280 11.72719840 0.07327063 -0.08012472 0.03901103 +C 11.63908140 11.87687120 8.59465520 0.04615569 -0.37463063 -0.02543556 +C 10.65281360 10.78873320 8.16958820 0.12202855 0.12432360 0.07243354 +C 12.25881260 11.58843000 9.95772880 0.01854775 0.01086255 0.04858820 +H 8.53768920 8.84130320 12.67284840 -0.01289585 0.00704856 0.15992797 +H 9.37887520 7.04783820 11.13185580 -0.06321987 -0.08895762 0.02520610 +H 9.79796980 8.29232140 9.95791580 0.01430763 0.02347402 -0.14401551 +H 7.28251320 8.77828920 9.87047140 0.00200376 0.02400648 -0.20440782 +H 6.93344200 7.64367200 11.19521860 -0.03941004 -0.18694250 0.03988509 +H 6.45928420 9.34142300 11.34359760 -0.06296241 0.05474612 0.01645407 +H 10.98386540 8.04114120 12.79582820 -0.02826803 -0.03144511 0.08391036 +H 11.37853780 9.32811540 11.65067840 0.04130525 0.16088381 -0.02310858 +H 11.82566780 7.65458460 11.28554640 0.00823842 -0.03993067 -0.03277845 +H 8.29173380 10.93129760 11.64799100 -0.59150503 0.48904237 0.29972645 +H 12.41943220 11.96235520 7.82771420 0.10702901 0.03292804 -0.12710353 +H 11.11738220 12.83767000 8.62148200 -0.17931965 0.31380236 0.00910234 +H 11.17230480 9.82467020 8.08362820 0.07600589 -0.10299263 -0.01666478 +H 9.87673040 10.67153520 8.94093220 -0.12899732 -0.01286536 0.11014680 +H 12.80349960 10.63475940 9.95852100 0.05171465 -0.09648011 -0.04171577 +H 12.96933680 12.36886420 10.25488500 0.06682594 0.09712492 0.00186905 +H 11.48880880 11.52182440 10.73555400 -0.11133879 -0.00171113 0.08626427 +H 9.55960680 11.83791060 6.92755600 -0.15867034 0.24443267 0.00403917 +O 8.97747900 10.35458220 11.31135280 0.65235388 -0.42594627 -0.31127727 +O 10.07144640 11.01811840 6.88116700 0.08969448 -0.21762564 -0.14660410 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=0.1 energy=-144.00234804 stress="0.00032566984390239333 -2.379587837261244e-06 3.07076381974878e-05 -2.379587837261244e-06 0.00015168348910162802 1.882480970477534e-05 3.07076381974878e-05 1.882480970477534e-05 0.00018582560507676086" free_energy=-144.00234804 pbc="T T T" +C 8.57072920 8.96779680 11.70218920 0.23628527 0.05195737 0.04213107 +C 9.74982840 8.23053040 11.07512980 0.07654126 0.12891436 0.13160572 +C 7.24608760 8.63796780 11.03728100 0.09024354 0.00399800 0.29062550 +C 11.09201100 8.49061900 11.76141800 -0.23462311 -0.01932201 0.06335694 +C 11.45664780 11.87461620 7.68926120 0.19004965 0.11982427 -0.02808545 +C 10.78622400 10.91030200 8.64715320 -0.07105829 0.44571521 0.35639385 +C 12.82337640 11.37595700 7.22444340 -0.04069631 0.04486610 0.07898708 +H 8.53324060 8.71516400 12.77956180 -0.05885881 -0.03439329 0.03192921 +H 9.52094900 7.16062620 11.09619300 -0.06171455 -0.25853823 0.00542415 +H 9.80474040 8.51417140 10.01652560 0.00600352 0.04954741 -0.18648826 +H 7.28354160 8.86830820 9.97388060 0.01059763 0.07692769 -0.36087644 +H 7.00876200 7.57812160 11.16519360 -0.04723309 -0.22650965 -0.01011897 +H 6.43007720 9.21125620 11.49048980 -0.16403266 0.10898302 0.05712784 +H 11.06843100 8.16237840 12.81118840 0.00751228 -0.03391372 0.03762068 +H 11.33125820 9.55755820 11.75725680 0.04956250 0.17080220 -0.01402824 +H 11.90480780 7.95742960 11.25813980 0.09821834 -0.08736372 -0.07075415 +H 8.12921560 10.88215640 11.97475100 -0.25787812 0.19254519 0.13838066 +H 10.80007060 12.02836340 6.82511340 -0.15552423 0.01402621 -0.15597387 +H 11.55677860 12.85768880 8.17741020 -0.02575062 -0.01296342 0.04662180 +H 10.70642380 9.92479280 8.17439320 -0.06405679 -0.40965115 -0.18721135 +H 11.41958140 10.79154960 9.54708640 0.03388264 -0.03419011 0.02697008 +H 12.74257420 10.41414380 6.70799660 -0.02898106 -0.20804758 -0.10584720 +H 13.30255020 12.07722220 6.53194260 0.01512408 0.11213804 -0.06638465 +H 13.50632220 11.23354440 8.07217160 0.07924922 -0.00856071 0.10681790 +H 9.25720880 11.04422540 9.88062000 -0.10631261 -0.20465016 0.45763824 +O 8.86597060 10.38576940 11.59338400 0.23735407 -0.13876007 -0.14667263 +O 9.49591500 11.41044260 9.01165160 0.18609625 0.15661873 -0.53918949 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=0.1 energy=-160.63329314 stress="0.0003264611736369185 1.8159471073465314e-05 -6.907035002467064e-06 1.8159471073465314e-05 0.00018862729369318733 -1.6430061241847328e-05 -6.907035002467064e-06 -1.6430061241847328e-05 0.0001757489507364056" free_energy=-160.63329314 pbc="T T T" +C 9.98220600 8.51201300 8.35775980 0.18423623 0.11177553 -0.02015471 +C 11.15186400 8.07305840 7.47214520 -0.02822260 0.58792606 0.17149595 +C 8.65826480 7.89099960 7.93283480 0.17819393 -0.01674818 0.24017659 +C 12.50739540 8.56828740 7.98160900 -0.14283688 -0.05860227 -0.19084367 +C 10.05988780 11.17097700 11.83854040 -0.14269384 0.01098206 0.17598095 +C 9.11694560 12.28411300 12.29241620 0.05214013 -0.20182892 -0.04626254 +C 11.20486640 11.67240440 10.97498220 -0.20404924 -0.05538430 0.02383777 +C 8.09757680 11.83174600 13.32995620 0.01838301 0.10278825 0.01222970 +H 10.21962560 8.18459920 9.39555380 -0.03137496 -0.03562941 0.02404075 +H 11.14312660 6.98798240 7.40079680 0.00643012 -0.47995907 -0.02486776 +H 10.96209300 8.46362240 6.46051500 0.00142395 0.01851537 -0.09556354 +H 8.43995040 8.14204640 6.89623180 -0.07898849 0.09662679 -0.35512578 +H 8.68672960 6.80109880 8.03433660 0.00767605 -0.21594428 -0.01400616 +H 7.84402420 8.26655120 8.55654360 -0.20230329 0.09268935 0.13313302 +H 12.71074480 8.18640480 8.98899100 0.03956244 -0.06447350 0.17499499 +H 12.53021340 9.66297500 8.02238860 -0.02145550 0.09992591 0.01465617 +H 13.32373400 8.23411900 7.32854920 0.06914500 -0.02373988 -0.04332780 +H 9.49405620 10.23900420 9.14764160 -0.28675349 0.18891663 0.56924470 +H 10.46299320 10.66658700 12.73788060 0.04063703 0.00740871 0.02184160 +H 9.72530180 13.10673760 12.68639500 0.10126679 0.14613547 0.07378124 +H 8.60692920 12.67024240 11.39969700 -0.07078811 0.07468874 -0.15067933 +H 10.82059480 12.19682940 10.09510140 -0.06155556 0.11332221 -0.16304413 +H 11.83839660 12.35721320 11.54194320 0.16784972 0.18265313 0.14346438 +H 11.82222920 10.84551260 10.62110300 0.18131026 -0.22282644 -0.09333274 +H 8.59057240 11.51776940 14.25631760 0.11026504 -0.06283547 0.17064543 +H 7.51132100 10.98613340 12.96462380 -0.11841047 -0.17447752 -0.12047020 +H 7.39990900 12.63620180 13.58938140 -0.06463162 0.11405073 0.00493332 +H 9.69858340 9.34974340 11.13918260 0.10186069 -0.17797457 0.03153762 +O 9.91621700 9.94803460 8.32661560 0.30842372 -0.31660282 -0.61977387 +O 9.24244500 10.20541220 11.11972500 -0.11474002 0.15862170 -0.04854193 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=0.1 energy=-160.51045615 stress="0.00038089240104832267 2.7447154969745017e-05 2.658978382715894e-05 2.7447154969745017e-05 0.00025027251352586957 5.74822206268459e-05 2.658978382715894e-05 5.74822206268459e-05 0.00015076639295821638" free_energy=-160.51045615 pbc="T T T" +C 10.07386980 8.77153640 8.21306160 -0.05472908 0.05734152 -0.42511567 +C 11.17624960 8.07448180 7.41277780 0.08343276 -0.07762046 0.73087295 +C 8.67762360 8.29442020 7.81595900 0.18114012 0.20710803 0.13458656 +C 12.58283120 8.44036680 7.89693620 -0.16838355 -0.04911112 -0.50542092 +C 9.15404220 11.37471980 12.52862160 0.00569888 -0.05761567 0.04530097 +C 9.81020800 10.25904300 11.72468000 0.17029516 0.19321018 -0.00314664 +C 7.67475440 11.12837600 12.76287460 -0.23446565 -0.17957329 0.08728454 +C 11.31338780 10.45299940 11.52045320 -0.18636979 -0.03104251 -0.10181803 +H 10.23260100 8.56638160 9.28200900 0.05835267 -0.06300248 0.25990874 +H 11.02024820 6.98762900 7.50285500 -0.00944190 -0.04611267 -0.02937805 +H 11.05056280 8.33046100 6.36367100 -0.04745868 0.13723873 -0.47832464 +H 8.49970060 8.47978840 6.75346320 -0.02204808 0.03634979 -0.23123748 +H 8.56197160 7.22576760 8.01073220 -0.03370685 -0.27023251 0.05067796 +H 7.90650060 8.82635260 8.38661260 -0.10828352 0.06508184 0.08706949 +H 12.73835260 8.14369640 8.93249060 0.02845465 -0.12303089 0.39459261 +H 12.74097440 9.51868820 7.82554960 0.03399558 0.21264072 0.00924814 +H 13.34990500 7.94503400 7.28663040 0.05433651 -0.04073966 -0.01924724 +H 9.64517820 10.66920680 8.56718740 -0.34450977 0.28740305 0.35923838 +H 9.66786180 11.44990660 13.50483220 0.07801605 -0.01431805 0.13422811 +H 9.61204800 9.30795420 12.23206720 -0.03439656 -0.17756640 0.10113347 +H 9.29393940 10.20710420 10.75484400 -0.06235394 -0.02112577 -0.13468378 +H 7.13755120 11.05046780 11.80642040 0.00785814 -0.00627536 -0.05486634 +H 7.50860820 10.19529860 13.32797020 0.03696081 0.04633372 -0.03214128 +H 7.21461060 11.94271560 13.34070960 0.00467967 0.07876380 0.04107488 +H 11.84040640 10.46048780 12.48095260 0.08598501 0.00551877 0.15158943 +H 11.51734940 11.40118440 11.01038220 0.01292805 0.06851206 -0.02401270 +H 11.73563060 9.64737100 10.90761620 0.04584218 -0.06977248 -0.03473563 +H 8.96211660 13.32859100 12.28961540 0.00620207 -0.05405996 -0.00675830 +O 10.22799080 10.18616040 7.97278920 0.35118550 -0.32741981 -0.34322629 +O 9.36387420 12.59098520 11.79639160 0.06078357 0.21311686 -0.16269325 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=0.1 energy=-160.69374364 stress="0.00023907245619945574 3.643989635228112e-05 -1.9281582067134857e-06 3.643989635228112e-05 0.00019406432222481725 -7.012207551992761e-05 -1.9281582067134857e-06 -7.012207551992761e-05 0.00025601722349136906" free_energy=-160.69374364 pbc="T T T" +C 9.83453060 8.53385660 8.52360520 0.05140451 -0.29635544 -0.13467365 +C 11.04594220 8.11341780 7.68611520 0.05466229 0.49971006 0.04511336 +C 8.56519760 7.78570340 8.11009040 0.14033946 0.20277660 0.09044006 +C 12.35871760 8.74722580 8.16100820 -0.62089741 -0.05838706 0.28816581 +C 9.20888900 11.45715480 12.02563100 -0.50396598 -0.03238383 0.18424467 +C 10.70062120 11.58537420 11.85291780 0.42709419 0.18523872 -0.22025975 +C 8.81537640 10.86038240 13.37720720 0.14777853 -0.22216591 -0.42524953 +C 11.14043040 12.31006280 10.57150480 0.03474578 0.13526449 0.60505836 +H 10.05209120 8.29973500 9.58018180 0.04122212 -0.01975593 0.18607998 +H 11.12591600 7.02460880 7.69807340 0.00150804 -0.33556324 0.01423377 +H 10.84723860 8.41041380 6.64360140 -0.01460814 -0.00894230 -0.07969447 +H 8.31584020 8.02548020 7.07304500 -0.05108527 0.03821375 -0.23973103 +H 8.68374740 6.70251360 8.20165700 0.05321605 -0.24405657 0.03041634 +H 7.72090460 8.09048580 8.73693940 -0.15059697 0.04909121 0.11421204 +H 12.58383860 8.44092680 9.19176040 0.05307850 -0.05208611 0.10752904 +H 12.27820260 9.83657400 8.15618080 -0.01453727 0.22318617 -0.03532215 +H 13.19164400 8.45837940 7.53481400 0.46375229 -0.16235647 -0.34923907 +H 9.27289140 10.27860520 9.22292620 -0.01339317 0.02196226 0.05608454 +H 8.74553300 12.45822960 11.92300580 0.02252920 0.05805356 0.00849253 +H 11.08783420 12.12047120 12.73511200 0.00881423 0.02983353 0.01392590 +H 11.14574200 10.58103140 11.88384320 0.03409137 -0.16722712 0.01345755 +H 9.27858460 9.87023280 13.50119260 0.01363686 -0.00696015 0.01789663 +H 9.13823060 11.50355800 14.19085540 0.14874013 0.26289152 0.34319927 +H 7.73129680 10.74053280 13.45774140 -0.24817746 -0.00952178 0.00268340 +H 10.67189080 13.30037100 10.51121560 -0.07838408 0.12231396 -0.04189870 +H 10.88143800 11.75026800 9.68138040 -0.12246782 -0.25748480 -0.41242877 +H 12.22607100 12.46586360 10.57183740 0.10251143 -0.02750707 -0.01014607 +H 7.74625840 10.54031260 11.03925360 -0.28744301 0.00080686 0.06149864 +O 9.65610040 9.94410840 8.38335460 0.00660371 0.14879345 -0.07403922 +O 8.70617560 10.62227340 10.95287680 0.29982789 -0.07738237 -0.16004948 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=0.1 energy=-160.51283267 stress="0.0003164526516101814 7.873826041539002e-06 4.723647132125223e-05 7.873826041539002e-06 0.00031796745339201496 3.057594235493166e-05 4.723647132125223e-05 3.057594235493166e-05 0.00011075524239730563" free_energy=-160.51283267 pbc="T T T" +C 10.08084260 8.67881820 8.29480060 -0.44062368 0.24226112 0.03337344 +C 11.22645820 8.05310640 7.52107100 0.19502346 -0.07449882 0.49737374 +C 8.70750780 8.14608440 7.87375540 0.29938591 -0.02651438 0.58193445 +C 12.59724660 8.47157760 8.05403580 -0.08193718 -0.01085713 -0.08431420 +C 9.94151940 11.09503840 12.26533120 0.02110735 0.08846529 -0.02569262 +C 9.26156800 11.67131680 11.03194740 -0.09652751 0.16392187 -0.20382646 +C 10.73296340 9.82982940 11.96083100 -0.03620370 0.06216136 0.22874099 +C 8.50618060 12.98258080 11.27381180 0.35821818 -0.29558851 0.55176004 +H 10.22255620 8.47861280 9.37583120 0.03897709 -0.05610497 -0.00519218 +H 11.12067300 6.96091140 7.58147140 -0.02041380 -0.12340025 -0.02583776 +H 11.12082120 8.32943580 6.47331220 -0.03070182 0.11624504 -0.44343807 +H 8.54031900 8.31319500 6.81751240 -0.09161899 0.09620734 -0.56392967 +H 8.63726780 7.07168280 8.08257700 -0.02117821 -0.15658541 -0.01577725 +H 7.90536420 8.63952920 8.44056980 -0.04384684 0.06726179 0.01912364 +H 12.73590060 8.15383300 9.09606880 -0.02990671 -0.04492099 0.10777575 +H 12.70767900 9.55998920 8.02037560 0.01537962 0.14637725 -0.01347486 +H 13.40788880 8.02921920 7.46516780 0.10804720 -0.06330439 -0.09091327 +H 9.48679920 10.53805740 8.61705280 -0.41009233 0.19500528 0.34150077 +H 10.62635640 11.86728620 12.66748860 0.07905438 0.05341858 0.03289231 +H 10.03768440 11.82538040 10.26356480 0.02093028 -0.01115925 0.00563321 +H 8.56184300 10.90898880 10.64519120 -0.02880511 -0.05888429 -0.00353199 +H 10.05706320 9.04504460 11.60800520 -0.12315731 -0.15124389 -0.09340952 +H 11.49403680 10.01029560 11.19577580 0.13984700 0.03899030 -0.14180582 +H 11.23971180 9.45563100 12.86382500 0.02879988 0.00316547 0.01719922 +H 9.19267560 13.75472920 11.65529280 -0.00532618 0.03454322 -0.02052482 +H 7.72277500 12.83799900 12.02828640 -0.06038121 0.01277635 0.00803840 +H 8.05145900 13.35647740 10.36401460 -0.20729035 0.15214204 -0.43353690 +H 9.30167580 10.46058220 14.01881160 0.12056940 -0.10600333 0.22775729 +O 10.15788280 10.10731100 8.07875520 0.51712099 -0.33363693 -0.38062102 +O 8.90253520 10.84488340 13.22550700 -0.21444981 0.03976022 -0.10727687 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=0.1 energy=-160.51196618 stress="0.00028150123659575 2.9667272248839946e-05 6.169161921152407e-05 2.9667272248839946e-05 0.00022739554133431532 2.7893678774119833e-05 6.169161921152407e-05 2.7893678774119833e-05 0.0002957801492343434" free_energy=-160.51196618 pbc="T T T" +C 10.24975320 8.79736120 8.38399420 0.35988915 0.09311174 -0.04900779 +C 11.33826420 7.99489600 7.66420860 0.03513698 0.09821576 0.56567986 +C 8.85049760 8.29831300 8.06944040 0.04381061 0.15425838 -0.12781470 +C 12.75502960 8.38085820 8.10334020 -0.24561591 -0.29208241 -0.10970182 +C 9.29494560 11.19912800 11.32516320 0.21168573 -0.16888710 0.29803369 +C 9.70528140 11.92149200 12.60986800 0.07428904 0.05287735 -0.28750795 +C 8.51133180 12.09411420 10.38382220 -0.17291918 -0.19622800 0.00858757 +C 10.57368620 11.08898800 13.54464580 -0.12139218 0.03953441 0.07402862 +H 10.43044120 8.73044940 9.47903240 -0.01733459 -0.02342686 -0.01597475 +H 11.15759100 6.92791680 7.85884360 0.00370607 -0.10383021 0.00132268 +H 11.21201340 8.15338140 6.59233560 -0.03822722 0.05273668 -0.37851960 +H 8.66935620 8.33211720 6.98739780 -0.02754987 -0.01250752 -0.09559204 +H 8.70938740 7.27254000 8.41863400 -0.02551972 -0.23516712 0.08114313 +H 8.09030700 8.92530560 8.55100960 -0.16057477 0.10143448 0.09300214 +H 12.90973700 8.16803600 9.16752200 -0.00529910 -0.02075910 0.16865815 +H 12.93240480 9.44236380 7.94226360 0.05732556 0.32437138 -0.06107026 +H 13.50776160 7.81501360 7.54294380 0.09496505 -0.05473677 -0.07753587 +H 9.77362520 10.71438360 8.40737380 -0.40494807 0.35876441 0.27891317 +H 10.21735660 10.84418160 10.82458400 0.06611964 0.00485626 -0.07880873 +H 10.23404380 12.84413840 12.31585600 0.00977166 0.00310407 0.02345663 +H 8.78528620 12.23598320 13.11769340 -0.17224322 0.05781078 0.13342048 +H 7.63219100 12.50383860 10.89237620 -0.14980485 0.07273877 0.07425360 +H 9.12417800 12.92055560 10.02582140 0.20338744 0.27804783 -0.12830953 +H 8.14542160 11.53397740 9.50931380 -0.02841043 -0.03327887 -0.08119295 +H 11.50797840 10.78744600 13.05653280 0.13667454 -0.03786716 -0.06673930 +H 10.04618580 10.17928300 13.85646680 -0.01981453 -0.05950505 0.01403629 +H 10.83186520 11.65966660 14.44796880 0.02941827 -0.00188847 0.01763286 +H 8.28834000 9.53762060 10.94232140 -0.01668803 -0.05104155 -0.08605037 +O 10.43192280 10.16948960 7.96630580 0.33403828 -0.40926591 -0.26641347 +O 8.52185020 10.05290620 11.73224280 -0.05387638 0.00860978 0.07807026 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=0.1 energy=-160.7219656 stress="0.00029583685958626117 1.303605340937453e-05 -2.7758306682688553e-05 1.303605340937453e-05 0.0002566924486731345 8.158388925606273e-06 -2.7758306682688553e-05 8.158388925606273e-06 0.0001944635478730361" free_energy=-160.7219656 pbc="T T T" +C 10.00556240 8.62582260 8.45312960 0.38076048 0.03625610 -0.02938028 +C 11.16582780 8.05619240 7.63268100 0.06775062 -0.02955554 0.55076706 +C 8.66801160 8.04005640 8.05665140 -0.21351895 -0.14080725 0.03054023 +C 12.53644480 8.55165540 8.10395060 -0.22713855 0.09692851 -0.24774668 +C 9.95763180 11.33595000 11.32494740 -0.01174122 -0.13823522 0.03275420 +C 9.73452980 11.23974260 12.82527020 -0.03214794 -0.12784945 0.37723629 +C 10.49379760 12.67565380 10.87864520 0.06946415 0.31567999 0.10182918 +C 9.22534880 9.87187900 13.29195000 0.04282660 0.15091323 -0.30239077 +H 10.19757940 8.39560620 9.52001940 0.01012188 -0.06911000 0.12871230 +H 11.12112840 6.95943760 7.69601860 -0.00265885 -0.12047733 -0.01254840 +H 11.00156820 8.32155360 6.58870440 -0.04486104 0.12413548 -0.42183866 +H 8.45501800 8.25612920 7.00556640 -0.03187200 0.05053792 -0.22489312 +H 8.64856160 6.95031300 8.19596200 0.02046192 -0.09884551 0.02178442 +H 7.85799360 8.46720080 8.66117460 -0.07233828 0.06158881 0.07551119 +H 12.72195780 8.27208300 9.14660980 0.02356908 -0.05448626 0.19220406 +H 12.58945660 9.64644060 8.02929980 0.01447489 0.01482677 0.02670582 +H 13.34217440 8.12874320 7.49250240 0.10223995 -0.05257784 -0.05396169 +H 9.41551960 10.43729880 8.94175040 -0.03000223 0.00520481 0.03138578 +H 10.65692820 10.54554040 11.01588440 0.10372831 -0.09871747 -0.02775388 +H 10.68546740 11.47145560 13.33386120 0.04022013 0.02583751 -0.02890855 +H 9.02958980 12.02906380 13.13918120 -0.05493625 0.06607470 -0.02358433 +H 9.79381380 13.48939900 11.13250520 -0.04402204 -0.00684143 0.02525528 +H 11.44797280 12.90717720 11.37113120 0.06293410 -0.01812390 0.04575784 +H 10.65903020 12.69010920 9.79975980 0.03067712 -0.03179431 -0.24607753 +H 9.92842500 9.07946020 13.00344400 0.07585168 -0.09276808 -0.00634341 +H 8.26066800 9.63774480 12.82503480 -0.06461459 -0.02653446 -0.01379589 +H 9.10163120 9.83537200 14.37667620 -0.01688294 0.02135005 0.20954792 +H 8.12189680 11.73865980 10.68801960 -0.06595029 0.10278289 0.02110498 +O 10.02383980 10.04494560 8.27640300 -0.01575935 0.18044634 -0.06638190 +O 8.75033380 11.00120680 10.60164560 -0.11663638 -0.14583904 -0.16549147 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=0.1 energy=-160.51996736 stress="0.0002665713782458909 -3.275454111532121e-05 2.3081082022988914e-05 -3.275454111532121e-05 0.0002501813063530131 -2.647136367451356e-06 2.3081082022988914e-05 -2.647136367451356e-06 0.00017936178587883188" free_energy=-160.51996736 pbc="T T T" +C 9.99791040 8.75712020 8.44904340 -0.27269843 0.06764304 0.02974026 +C 11.14915520 8.18149540 7.64136820 -0.16394431 -0.13711347 -0.07858199 +C 8.63442120 8.21436720 8.01876160 0.25931513 -0.02605806 0.60011406 +C 12.51799500 8.59626040 8.14699200 0.19761903 0.16338543 -0.00988090 +C 9.01886340 11.04262540 11.65660880 0.11144959 0.00447121 0.06562847 +C 10.42817160 11.60400900 11.47862660 -0.05111205 -0.07645188 -0.06761119 +C 7.94001200 12.04285280 11.27160260 0.05742554 0.12090715 -0.01182136 +C 11.53685980 10.59045440 11.74741340 -0.39054995 0.02002392 0.06297769 +H 10.15947400 8.51670400 9.51934720 0.00515509 -0.05741058 0.05430211 +H 11.05297360 7.08329120 7.65191780 0.01879300 -0.02314759 0.00097655 +H 11.01169820 8.49840580 6.59640180 0.00237282 0.02491524 -0.10655910 +H 8.45359180 8.42133100 6.97237360 -0.09319183 0.11501326 -0.58006379 +H 8.58371460 7.13287160 8.18537660 -0.01840697 -0.18829000 -0.01573136 +H 7.82801680 8.67117860 8.61107260 -0.04617334 0.05806161 0.02310870 +H 12.69104820 8.23757340 9.16827140 0.00658783 -0.05789581 0.17390110 +H 12.62359500 9.69037600 8.15953320 -0.02750572 -0.00015300 -0.01751234 +H 13.31905280 8.18772500 7.51788600 0.05211293 -0.03351443 -0.06441193 +H 9.32280980 10.57951140 8.78882740 -0.25043319 0.10188571 0.17643838 +H 8.92030580 10.14092320 11.01986560 -0.00655797 -0.11746983 -0.06768569 +H 10.51727760 11.98570980 10.44908560 -0.00355294 0.00281360 -0.02813544 +H 10.52746580 12.46897120 12.14776840 0.02276408 0.13832833 0.11685356 +H 8.02688620 12.95542720 11.87591860 0.02330641 0.06079366 0.06295364 +H 8.01940540 12.33046820 10.21472100 0.03939179 0.02061320 -0.12999596 +H 6.93636360 11.63144560 11.42016980 -0.19219859 -0.11342637 0.04931361 +H 11.45688620 9.74277720 11.06211520 0.00503192 -0.18888316 -0.16324829 +H 11.47057180 10.20507680 12.76793280 0.00220197 -0.06016188 0.18864883 +H 12.51894240 11.03420460 11.60907000 0.37416398 0.18217977 -0.05300788 +H 7.99805460 10.30713580 13.17510820 -0.36462207 -0.13722775 0.05338228 +O 10.04835800 10.18684220 8.28457860 0.30959442 -0.00322158 -0.22046124 +O 8.89166760 10.64512060 13.03610120 0.39366184 0.13939029 -0.04363079 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=0.1 energy=-160.68259102 stress="0.00024616355954755427 -2.578580879514479e-05 2.9447652267227495e-05 -2.578580879514479e-05 0.00022464057041369609 2.642882154831154e-05 2.9447652267227495e-05 2.642882154831154e-05 0.00025527894658441394" free_energy=-160.68259102 pbc="T T T" +C 10.39161520 8.79042840 8.59168200 -0.02192664 -0.44997464 0.13023068 +C 11.41701400 8.05958100 7.72825100 0.03103149 -0.07020761 -0.11184676 +C 8.96302220 8.40986600 8.21769120 -0.10909222 -0.02404064 -0.03747521 +C 12.85514280 8.33439140 8.14050840 0.10057483 0.12840112 0.01355107 +C 9.32548460 10.62283980 11.84601700 -0.16525661 0.14112648 0.08131580 +C 8.18261060 11.63038960 11.72023260 0.17613241 -0.12098976 0.31487634 +C 9.69295500 10.31985280 13.28602840 -0.15213068 0.04802674 0.06639796 +C 7.85444920 12.02218540 10.29517380 -0.11502101 -0.15804120 -0.26246444 +H 10.57065100 8.48985860 9.64664400 0.00959601 0.01595365 0.04324147 +H 11.21235680 6.97659980 7.76012520 -0.04342900 -0.00931520 0.02785751 +H 11.26173960 8.37524260 6.68400740 -0.02350547 0.02787451 -0.07515654 +H 8.75574540 8.70622620 7.18058180 -0.00094006 0.03234083 -0.08130416 +H 8.78863220 7.32734160 8.30669340 0.03781614 -0.04932816 0.02355729 +H 8.23626320 8.92259360 8.86086760 -0.04498041 0.05758845 0.06795587 +H 13.04461140 8.00424900 9.17089120 0.00628725 -0.06009297 0.13555730 +H 13.06980700 9.41094400 8.09423440 -0.00766542 0.02421056 -0.00792593 +H 13.57638680 7.81818420 7.49438880 0.02575189 -0.05917513 -0.07599845 +H 10.46652740 10.61923740 9.32129240 -0.02541839 0.07721513 0.10895576 +H 9.02364740 9.68976800 11.34545400 -0.08757472 -0.22421458 -0.12080344 +H 7.30472560 11.18312320 12.20857500 -0.10571522 -0.04571418 0.04159527 +H 8.44662000 12.52178460 12.31273900 0.02232492 0.05836877 0.00616408 +H 10.01785820 11.23084000 13.80157120 0.03268229 0.14526796 0.06310374 +H 8.83444880 9.90564880 13.83183420 -0.06375524 -0.02163684 0.01119271 +H 10.50049420 9.58371600 13.34800200 0.18274887 -0.17493363 -0.01555025 +H 7.62735620 11.14367060 9.66916100 -0.00464783 0.00463110 0.04458901 +H 8.68797600 12.54436100 9.82302000 0.20673018 0.10582753 -0.10301661 +H 6.98584220 12.68510820 10.25823940 -0.17357497 0.12199982 0.01053991 +H 11.26490640 10.72689420 11.44694580 0.06414996 -0.04894342 0.03978191 +O 10.59881480 10.18676080 8.45126840 0.08605519 0.37428776 -0.15052469 +O 10.45674360 11.16819320 11.13449860 0.16275247 0.15348757 -0.18839721 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=0.1 energy=-94.70552161 stress="0.00027734246289159184 4.791810653288994e-05 7.426608805500304e-05 4.791810653288994e-05 0.00022690683741126777 -2.1279114647782535e-06 7.426608805500304e-05 -2.1279114647782535e-06 0.0001459573538672872" free_energy=-94.70552161 pbc="T T T" +C 9.35492140 9.79309600 10.80924700 -0.02977248 -0.08336576 -0.33255490 +C 10.49382000 8.93110300 10.27050300 0.17875760 0.32870622 -0.00163027 +C 7.97506240 9.24891660 10.45064180 0.20435265 -0.10026428 0.05491658 +C 11.88437220 9.38259020 10.73439940 -0.43214097 0.20666391 0.11335587 +H 9.45002380 9.86445820 11.90015560 0.02351050 0.02386026 0.33171405 +H 10.31067420 7.89668960 10.57329780 -0.05702284 -0.26373772 0.08683950 +H 10.44878580 8.95842420 9.17210040 -0.03319514 -0.02009408 -0.11915242 +H 7.86261580 9.18045540 9.36234980 -0.00528290 -0.00159508 -0.13113055 +H 7.83338200 8.24454160 10.87646160 -0.01280428 -0.01361414 0.02238690 +H 7.17960360 9.89296800 10.84094640 -0.13704662 0.11226566 0.06615001 +H 11.97545420 9.29150200 11.82531260 0.04009002 -0.01488241 0.10729355 +H 12.06217500 10.43394800 10.46936120 0.01808345 -0.02762480 -0.04153853 +H 12.66704240 8.78087900 10.27641240 0.23464417 -0.19239929 -0.14408858 +H 8.89136560 11.71962380 10.63739700 -0.30808411 0.27379868 0.16758937 +H 10.44367180 11.38776760 8.62312260 -0.35051746 -0.03124661 0.46420623 +H 10.45866200 11.44216660 7.07818320 0.02265143 0.01005711 0.05439014 +O 9.53894960 11.11954720 10.25063800 0.31685122 -0.23679734 -0.17979779 +O 11.03977140 11.43611700 7.85761480 0.32692575 0.03026967 -0.51894916 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=0.1 energy=-94.70207719 stress="0.0002961823083918514 -3.3338078528027415e-05 -1.2965362077014776e-05 -3.3338078528027415e-05 0.00015685087819751066 2.2306123766900997e-05 -1.2965362077014776e-05 2.2306123766900997e-05 0.00011896209039976526" free_energy=-94.70207719 pbc="T T T" +C 9.30918260 9.76742900 10.74241460 0.07737022 -0.12378538 -0.04626610 +C 10.46019080 8.87279060 10.28550500 0.05291118 0.26432067 0.03998668 +C 7.94083480 9.16947900 10.45182500 0.07648354 0.20063438 -0.08007884 +C 11.84715060 9.38840160 10.68420320 -0.26196590 -0.52531803 0.14088696 +H 9.41303380 9.94341080 11.82658340 -0.00181557 0.00670239 0.17844347 +H 10.28771620 7.87161260 10.70096200 0.00362774 -0.13240539 0.06919926 +H 10.39962820 8.77792400 9.19141060 -0.01294655 -0.03496770 -0.12475888 +H 7.82576320 8.98002480 9.37791280 -0.01094610 -0.02225295 -0.12590547 +H 7.80869960 8.22857880 10.98627860 -0.03990285 -0.28799656 0.16553299 +H 7.13761460 9.84791720 10.76991760 -0.08187689 0.06315953 0.02825242 +H 11.93692300 9.46308180 11.77571300 0.00276446 0.04185231 0.12301213 +H 12.04910120 10.36013560 10.25241620 0.08112129 0.45579987 -0.21372675 +H 12.62418500 8.69619340 10.33833060 0.08648199 -0.04188861 -0.04344926 +H 8.74297460 11.63209700 10.32523420 0.01786740 -0.02815372 0.00523642 +H 10.47096440 11.31864700 8.52278360 -0.04775866 -0.01713840 0.09012913 +H 10.64079960 11.03314480 7.02300540 -0.40379170 -0.36421272 -0.70760549 +O 9.46709580 11.03474780 10.06743600 0.02300191 0.16300200 -0.11736489 +O 11.08220280 11.44118020 7.76422940 0.43937450 0.38264833 0.61847622 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=0.1 energy=-94.70556801 stress="0.00024840589035762816 2.1298850299638576e-05 7.337368332169337e-06 2.1298850299638576e-05 0.00020353202372730566 3.689255556012667e-05 7.337368332169337e-06 3.689255556012667e-05 0.0001328102390445267" free_energy=-94.70556801 pbc="T T T" +C 9.31821920 9.78542400 10.76405460 -0.21761090 0.17045966 0.14410835 +C 10.46998660 8.92359820 10.27287480 -0.20377675 -0.12020320 -0.02906878 +C 7.94198620 9.20469860 10.46148440 0.03858882 -0.01860191 0.08999789 +C 11.83871700 9.43408140 10.69371580 -0.08274227 -0.22982560 0.16109784 +H 9.41564260 9.92682760 11.85826920 0.03588098 -0.02288869 0.04586337 +H 10.30067580 7.90230100 10.65177080 0.03829519 -0.01485064 0.02612038 +H 10.40386240 8.86421720 9.17672040 0.02916879 -0.00187902 -0.11937125 +H 7.80097540 9.08344560 9.38293100 0.00821206 -0.01838362 -0.19895885 +H 7.82466000 8.22175840 10.93659720 -0.00278016 -0.08182573 0.04552519 +H 7.13482600 9.84986180 10.84202120 0.02737818 0.04849089 0.01230710 +H 11.94166140 9.42416040 11.78654260 0.01612548 0.02374360 0.13525395 +H 12.00590840 10.44883400 10.34512440 0.06617641 0.37071615 -0.14040558 +H 12.63034040 8.80619920 10.28049840 0.18934035 -0.13896391 -0.09425418 +H 8.78129160 11.69038460 10.46497900 -0.04688002 -0.02151839 0.03275377 +H 10.48375920 11.39156060 7.00141560 -0.24133516 0.15076572 -0.40046347 +H 10.41532960 11.18499580 8.52426520 -0.17553258 0.03116981 0.25047518 +O 9.46794900 11.08597840 10.13697060 0.10983332 0.03725105 -0.08072605 +O 11.00742260 11.09457300 7.75155880 0.41165825 -0.16365620 0.11974515 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=0.1 energy=-94.71748806 stress="0.0002797663092700647 3.945901418061686e-05 7.194754841850205e-05 3.945901418061686e-05 0.00014554127614442846 3.3542163393425544e-05 7.194754841850205e-05 3.3542163393425544e-05 0.0001794973576985552" free_energy=-94.71748806 pbc="T T T" +C 9.36970060 9.79255640 10.78927960 -0.49779749 0.20280869 0.21638755 +C 10.49362060 8.91341140 10.30135480 0.42767025 -0.08316939 -0.07087231 +C 7.98702220 9.26414380 10.41222960 0.19877406 0.02709852 -0.08288510 +C 11.88590500 9.39906080 10.72274800 -0.22338323 -0.56035755 0.13558693 +H 9.42779640 9.88748600 11.89254700 0.04277220 -0.03862487 0.02027897 +H 10.31466300 7.89679980 10.68068660 -0.00412567 -0.07607062 0.05500424 +H 10.44144280 8.85237980 9.20447060 -0.02464762 -0.00824677 -0.11665470 +H 7.90243740 9.15972600 9.32125460 -0.00348756 -0.01365108 -0.04037830 +H 7.81237640 8.28527400 10.87339200 -0.02608253 -0.13047952 0.04518712 +H 7.19208540 9.93747100 10.75814060 -0.07916808 0.09556338 0.05474876 +H 11.96792720 9.44552380 11.81658040 0.00839757 0.04061833 0.12749015 +H 12.09595280 10.38136380 10.32054060 0.09466288 0.47558472 -0.19868251 +H 12.66277680 8.71077600 10.36417700 0.02614800 -0.01994763 -0.04120762 +H 8.80620140 11.66619660 10.41745220 -0.13750761 0.04207801 0.06110342 +H 10.31438460 11.17633560 8.49832400 -0.23275530 0.06818169 0.49181907 +H 10.91673060 11.95298860 7.30687960 0.04257852 0.14388153 -0.05305396 +O 9.58015280 11.11277180 10.22820660 0.21030404 0.04861197 -0.15635276 +O 10.72457640 11.05878100 7.62358120 0.17764760 -0.21387942 -0.44751894 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=0.1 energy=-94.72139554 stress="0.0002658140460115744 4.279322211415457e-06 3.005315355054768e-05 4.279322211415457e-06 0.00020666084856154707 2.7600958237625038e-05 3.005315355054768e-05 2.7600958237625038e-05 9.795979292322478e-05" free_energy=-94.72139554 pbc="T T T" +C 9.34334980 9.74870960 10.81789000 0.31253895 -0.04469711 -0.00858733 +C 10.48237440 8.85573500 10.31839660 0.00105201 0.26664076 0.57876926 +C 7.97313820 9.21482320 10.45069660 -0.03093418 -0.02081805 0.16090823 +C 11.87312360 9.33569660 10.74311320 -0.13772979 0.04801599 -0.45224702 +H 9.42956500 9.85436200 11.91681140 -0.03608887 -0.04766495 0.05416739 +H 10.30254460 7.85069920 10.71292540 -0.03624435 -0.25187494 0.06449612 +H 10.41393280 8.79573200 9.23513460 -0.00839353 -0.03029172 -0.49592979 +H 7.88294160 9.09996660 9.36691840 -0.02362744 -0.02133469 -0.20927772 +H 7.80308620 8.23886360 10.92400200 -0.02355726 -0.08480697 0.01849922 +H 7.17911220 9.88975800 10.80024060 -0.07926146 0.05533529 0.01168634 +H 11.97746520 9.36151100 11.82678160 0.00941053 0.00182022 0.38489619 +H 12.07087820 10.34875240 10.36346940 0.00202732 -0.00430506 0.02117231 +H 12.65011160 8.67221500 10.34317340 0.06425759 -0.05332577 -0.00958984 +H 8.80129960 11.61913460 10.42888180 -0.19223053 0.14643922 0.05748408 +H 10.25268900 11.10105680 8.48975460 -0.18575257 0.02958128 0.44404809 +H 11.59742020 11.13464520 7.74181320 0.03946923 0.02004587 -0.01138973 +O 9.56454400 11.05521900 10.23553060 0.19222379 0.03139660 -0.15237011 +O 10.64315260 11.02731960 7.59995120 0.13284055 -0.04015595 -0.45673570 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=0.1 energy=-94.70563327 stress="0.00027565471513338915 4.7252037645012176e-05 3.810119883631746e-05 4.7252037645012176e-05 0.00026363295688904367 6.753980715682155e-06 3.810119883631746e-05 6.753980715682155e-06 0.00014086960642785084" free_energy=-94.70563327 pbc="T T T" +C 9.32073620 9.78080100 10.75328460 -0.09816769 -0.07039463 -0.63683607 +C 10.44771620 8.88950520 10.22925060 0.03214397 0.12592238 0.41403931 +C 7.93719680 9.19952040 10.47381560 0.14728305 0.05781687 0.02431320 +C 11.84329340 9.38866620 10.61651600 -0.24362341 0.06579225 -0.35945611 +H 9.44713540 9.93097180 11.83004700 0.05933248 0.05298597 0.40365451 +H 10.29002440 7.87747960 10.63210680 -0.01229633 -0.06330869 0.00813511 +H 10.35066320 8.81923820 9.14044360 -0.01602926 0.00577081 -0.22029894 +H 7.79429280 9.03540300 9.39690760 0.01650958 0.00688883 -0.04606901 +H 7.81598020 8.24024060 10.99225740 -0.02750089 -0.10165475 0.05007007 +H 7.14556120 9.87176300 10.83255220 -0.07273529 0.05584100 0.02169589 +H 12.00294360 9.34341020 11.69346200 0.02428253 -0.01731136 0.35170797 +H 11.98693580 10.43027880 10.30110860 0.00958517 0.06425200 -0.00108635 +H 12.61757780 8.78760780 10.13399980 0.17860578 -0.15008627 -0.06685851 +H 8.73550980 11.63619680 10.32223840 -0.37449855 0.27223145 0.12051103 +H 11.75437640 11.03343900 7.76055160 -0.03394230 0.02396116 0.00868184 +H 10.35821120 11.15866120 8.41048560 -0.18093062 0.01543432 0.35164040 +O 9.47790360 11.06724860 10.09133100 0.41023879 -0.34068491 -0.05190391 +O 10.81245360 11.14376160 7.54762440 0.18174300 -0.00345643 -0.37194042 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=0.1 energy=-94.69756653 stress="0.0002644175520352219 8.344128123230695e-05 7.281737137179428e-05 8.344128123230695e-05 0.0002039509163707802 7.917291911091655e-06 7.281737137179428e-05 7.917291911091655e-06 0.00016640446910708037" free_energy=-94.69756653 pbc="T T T" +C 9.32767560 9.74029440 10.85000760 -0.21300030 0.01851076 -0.42181730 +C 10.44981980 8.84899140 10.34562280 0.23777309 -0.16603069 -0.03276088 +C 7.94079040 9.21666160 10.47770860 0.45021013 -0.20796032 -0.17198956 +C 11.85128280 9.33811180 10.72996660 -0.20296444 -0.00683770 -0.21104296 +H 9.40789380 9.82427340 11.94013080 0.01888263 0.04102770 0.37399026 +H 10.28610080 7.83411420 10.74598600 -0.02213088 0.02294246 0.02723414 +H 10.36370540 8.75764200 9.24736040 -0.02039653 0.04497555 0.03571988 +H 7.85205180 9.11396160 9.38474960 -0.00855805 0.03658381 0.02948947 +H 7.77456180 8.23029460 10.92939480 -0.04104897 -0.08430315 0.05196372 +H 7.15649720 9.88238180 10.83425300 -0.28972827 0.24838080 0.12264060 +H 11.95616620 9.42041340 11.81554720 0.01669110 0.01011196 0.23295681 +H 12.05472500 10.32597860 10.29926920 0.01233856 0.07812249 -0.01130630 +H 12.62314960 8.64910980 10.36870020 0.06758498 -0.09494610 -0.03309458 +H 8.78043440 11.60681760 10.45597780 -0.31342287 0.24296318 0.07894643 +H 10.30984940 11.26705940 8.57858300 -0.22311784 -0.06892260 0.48774121 +H 11.27291000 10.68938420 7.52731120 0.13256230 -0.12062953 -0.04699854 +O 9.55062920 11.05331060 10.27675640 0.32323769 -0.19982769 -0.04523886 +O 10.66835180 11.42755340 7.68854420 0.07508767 0.20583906 -0.46643356 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=0.1 energy=-94.71098829 stress="0.00023698691834013312 9.204609409814202e-06 2.465195752280946e-05 9.204609409814202e-06 0.000190942693850598 3.746291714706814e-05 2.465195752280946e-05 3.746291714706814e-05 0.00014824453616193976" free_energy=-94.71098829 pbc="T T T" +C 9.32541140 9.71639780 10.83148760 0.46567419 0.02838829 0.09630529 +C 10.46728400 8.84228940 10.31275760 0.01346570 0.15470295 0.10755047 +C 7.96245840 9.16979040 10.49280700 -0.31572001 -0.33214636 -0.09302409 +C 11.86049740 9.32399340 10.72142560 -0.20858012 -0.03065767 -0.12325418 +H 9.43025860 9.81681980 11.92935440 -0.01588214 -0.04017411 0.05932220 +H 10.29797700 7.82795140 10.69196200 -0.03865948 -0.20570739 0.05710147 +H 10.38977280 8.79126000 9.21766440 -0.00373520 0.00248200 -0.13547226 +H 7.84065160 9.06887560 9.40509300 0.02738017 0.00063483 -0.05997106 +H 7.80901560 8.17601460 10.94672520 0.04282672 0.06222046 -0.01610773 +H 7.15985840 9.81867400 10.86387740 -0.10394429 0.12878413 0.06869169 +H 11.95961720 9.36553220 11.81039080 0.01528593 0.00498555 0.23926795 +H 12.06185860 10.32281100 10.32492120 0.03693018 0.14838760 -0.06863970 +H 12.63392640 8.64965520 10.33929680 0.09072915 -0.09006157 -0.05378942 +H 8.80855260 11.61731700 10.56344080 -0.06969960 0.04716569 0.03429030 +H 10.28049180 11.23994920 8.55586340 -0.27664009 -0.02504872 0.52606112 +H 10.29857640 11.77000380 7.11231060 -0.15969998 0.18757942 -0.24839660 +O 9.51695120 11.02929160 10.25355660 0.04318408 0.14430416 -0.11582728 +O 10.80016460 11.23041360 7.73459940 0.45708478 -0.18583925 -0.27410817 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=0.1 energy=-94.70209934 stress="0.00028908375892336576 1.668948332715554e-06 5.1616231897521404e-05 1.668948332715554e-06 0.00019288953913563437 4.8963028783199686e-05 5.1616231897521404e-05 4.8963028783199686e-05 0.00014764005224460707" free_energy=-94.70209934 pbc="T T T" +C 9.34151180 9.76660640 10.84894920 -0.04416096 -0.27431585 -0.07742936 +C 10.47044480 8.85121500 10.37678600 0.09193299 0.40993516 0.00371062 +C 7.96142920 9.21851980 10.49355940 0.17594514 0.54590080 -0.29320596 +C 11.86505220 9.32765200 10.79561080 -0.15970604 -0.11305720 -0.48070711 +H 9.41648000 9.87451020 11.94426060 0.01721753 0.04433521 0.17132187 +H 10.27784760 7.85156940 10.77475140 -0.06911484 -0.26119480 0.12190749 +H 10.40683200 8.77209720 9.27904640 0.03016490 -0.00941998 -0.04542229 +H 7.87240920 9.09519700 9.40366100 -0.01164109 -0.02501888 -0.01099298 +H 7.78576860 8.26064240 10.96956620 -0.06062907 -0.46056322 0.23589619 +H 7.17041720 9.90728480 10.82361160 -0.07589813 0.03443513 0.03045384 +H 11.94428540 9.41860060 11.87703360 0.01890355 0.03303388 0.40759004 +H 12.09938800 10.29801320 10.34415280 0.00855555 0.09444606 -0.00832619 +H 12.62835200 8.61701440 10.45509300 0.07693639 -0.06072477 0.01058619 +H 8.80619040 11.63786220 10.45996980 -0.14495868 0.12955977 0.04559440 +H 10.69956840 10.89090060 7.21934020 -0.03834958 -0.05278324 -0.09792866 +H 10.49921460 11.33597600 8.68072800 -0.23397493 -0.05697152 0.33555430 +O 9.55804100 11.06383960 10.24896960 0.13959387 -0.09196437 -0.08044824 +O 11.05545580 11.48842760 7.89397020 0.27918339 0.11436781 -0.26815416 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=0.1 energy=-94.70104305 stress="0.0002470975826637153 7.982866454270008e-05 7.28398283216292e-05 7.982866454270008e-05 0.00016087670151577837 1.1246587776947294e-05 7.28398283216292e-05 1.1246587776947294e-05 0.00016036523480894875" free_energy=-94.70104305 pbc="T T T" +C 9.31788840 9.78369080 10.77748080 -0.44983139 0.21828318 0.19688077 +C 10.45344560 8.92229440 10.28310920 0.47429321 -0.22986700 -0.11008563 +C 7.93452740 9.21246060 10.46350320 0.61408883 -0.30125074 -0.27245315 +C 11.84617760 9.41785380 10.69555720 -0.47660912 0.13069608 0.14529947 +H 9.41419400 9.91597220 11.87328120 0.01697443 -0.02345869 0.04535499 +H 10.29759200 7.89967120 10.65839620 -0.04543638 -0.06137525 0.04795226 +H 10.40028540 8.86308200 9.18570720 -0.04701971 0.00573676 -0.10409839 +H 7.81937880 9.08432600 9.37712620 -0.02163829 0.01483427 -0.02476879 +H 7.81788520 8.23083860 10.93552940 -0.05899102 -0.14739127 0.08764690 +H 7.14161100 9.85579200 10.82592580 -0.39312164 0.35673326 0.19236161 +H 11.94473820 9.42827160 11.78970360 0.03882592 -0.01418509 0.10293598 +H 12.01575240 10.43573380 10.33497640 0.05301862 0.14886177 -0.07704919 +H 12.63139580 8.78526260 10.28765780 0.22324341 -0.24221199 -0.13552853 +H 8.76955640 11.67970640 10.46697360 -0.04746374 -0.01007655 0.03628622 +H 10.39485480 11.20572680 8.53298900 -0.29349248 0.04407043 0.35262260 +H 10.44650900 11.39949040 7.00056360 -0.15365422 0.07455181 -0.19187357 +O 9.47452300 11.08531700 10.16060820 0.11818970 0.10775834 -0.10336355 +O 10.98544780 11.14474720 7.76060420 0.44862386 -0.07170933 -0.18811999 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=0.1 energy=-136.32694338 stress="0.0003741746023610433 0.00012254526589082533 -4.004853095906566e-05 0.00012254526589082533 0.0002612781977750852 0.00013019633871317067 -4.004853095906566e-05 0.00013019633871317067 0.00035910672551988347" free_energy=-136.32694338 pbc="T T T" +C 9.52466320 9.69309920 12.22724240 0.10616601 0.08365019 0.04074137 +C 10.87519780 9.08567120 11.87835360 0.21638507 0.01633341 0.00995120 +C 8.38096720 8.69954560 12.10272240 0.01137014 0.09857565 -0.06783135 +C 12.05900540 10.03232240 12.10261120 -0.10932729 -0.47310201 0.17135147 +C 9.19475800 9.89605020 8.14111100 -0.12404611 -0.10676425 0.02032944 +C 8.41051960 9.85846160 6.84000540 0.05412649 -0.04514491 0.17354728 +H 9.57574580 10.07263140 13.26616640 -0.02436305 -0.01988909 0.07718668 +H 11.00109700 8.17062720 12.47909480 0.00044088 -0.01866136 0.03916302 +H 10.85833300 8.76672320 10.82547620 -0.03866566 -0.02505364 -0.10520334 +H 8.33138740 8.29673900 11.08327000 0.00058433 -0.04101069 -0.10574025 +H 8.51540940 7.86753000 12.79709700 0.02456835 -0.23263376 0.17012376 +H 7.41927620 9.17308620 12.33035180 -0.15212547 0.07389444 0.02994780 +H 12.08770320 10.37492300 13.14406420 0.01185671 0.08001192 0.15409745 +H 11.98891820 10.90153460 11.45819020 -0.03878887 0.36092265 -0.26724897 +H 13.01185260 9.52695620 11.89497700 0.01762905 -0.02097365 -0.04219098 +H 8.61234960 11.37138240 11.70430280 0.04362140 -0.05042691 -0.02361980 +H 9.37839860 8.90150060 8.56242400 0.00411951 -0.02409251 -0.00476390 +H 8.71198660 10.51333620 8.91261280 0.03172837 0.00441799 0.00432845 +H 8.31095060 10.85974220 6.41562960 -0.02115687 0.15632888 -0.05493027 +H 8.89736680 9.20908300 6.10499740 0.06384175 -0.07122982 -0.10584933 +H 7.40704920 9.45717420 7.03483500 -0.03162124 -0.00757767 0.02547345 +N 10.56205740 10.51782440 7.96441220 -0.94536546 0.37258966 -0.33297980 +O 9.32899460 10.81844080 11.34352180 -0.09953901 0.17556666 -0.09720987 +O 10.60305800 11.60757480 7.38226300 0.03439918 0.33108744 -0.18070397 +O 11.52591960 9.92263540 8.41881500 0.96416178 -0.61681861 0.47203046 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=0.1 energy=-136.33742353 stress="0.0003572070598023296 -4.857671057585314e-05 -6.932379898574539e-05 -4.857671057585314e-05 0.0003280030698098675 1.6780515737756546e-05 -6.932379898574539e-05 1.6780515737756546e-05 0.000325637750062468" free_energy=-136.33742353 pbc="T T T" +C 9.66270120 9.71006020 12.75001020 0.21907571 0.02359437 0.09887824 +C 10.99207480 9.07623860 12.33999720 -0.16065613 -0.01426201 -0.01209573 +C 8.53661380 8.69393660 12.87548340 -0.02860107 0.23613263 -0.10225454 +C 12.15478680 10.06236720 12.28202960 0.04006844 -0.45610247 0.20797499 +C 10.08135760 10.38166880 8.42083400 0.15912035 0.27532245 -0.02630467 +C 9.10117460 9.25628380 8.60504380 0.17951294 -0.00410516 0.04700117 +H 9.80887680 10.21755580 13.72486120 0.00425067 -0.01382214 0.05147943 +H 11.20667460 8.26353000 13.05145280 0.04970765 -0.01402749 0.03496854 +H 10.84919940 8.59404780 11.35790980 0.00085980 -0.01376292 -0.04040451 +H 8.38939040 8.16943300 11.92603260 -0.02014762 -0.12286952 -0.16426602 +H 8.75586240 7.95763020 13.65134880 0.05712818 -0.17996091 0.19701656 +H 7.59068000 9.18897080 13.13563580 -0.07182906 0.02368652 0.04951728 +H 12.32338560 10.52172420 13.26028400 0.02545527 0.13103370 0.21128239 +H 11.96564420 10.85447340 11.56788060 -0.09990683 0.36535582 -0.33385326 +H 13.08426360 9.55326680 11.99838000 0.07979712 -0.03246720 -0.05365542 +H 8.55997060 11.18751020 12.03267080 0.02085821 -0.02541223 0.00038755 +H 11.11051960 10.13875640 8.72133640 -0.04034350 -0.04674949 0.00885914 +H 9.80059420 11.28920760 8.97737460 -0.01324408 -0.04994286 -0.00542886 +H 8.11308380 9.52569820 8.23520380 -0.24493374 0.05712962 -0.08805097 +H 9.43120000 8.35208200 8.08858420 0.02326159 -0.16586430 -0.10101441 +H 9.03183560 9.05186380 9.67659140 -0.04328271 -0.04443922 0.16755551 +N 10.21202120 10.84969980 6.97745960 -0.08653635 -0.18622754 0.37554964 +O 9.36218700 10.70926260 11.75630980 -0.09820757 0.10504737 -0.14167887 +O 9.42350580 10.40106300 6.14417360 -0.32345577 -0.18328519 -0.32927998 +O 11.10371500 11.66719860 6.74410740 0.37204851 0.33599816 -0.05218320 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=0.1 energy=-136.37981452 stress="0.0003188335876134138 1.9876934656616355e-05 1.4656848499183893e-05 1.9876934656616355e-05 0.00037282430803524055 1.4247611470327106e-05 1.4656848499183893e-05 1.4247611470327106e-05 0.00039995471265835616" free_energy=-136.37981452 pbc="T T T" +C 9.64442560 9.70229280 12.16125200 -0.01810587 0.00335984 -0.40290141 +C 10.97594880 9.09149560 11.77024760 0.35396218 0.03819223 -0.09273571 +C 8.48891280 8.74638440 11.93326320 -0.29335492 -0.10577993 -0.08327289 +C 12.17326120 10.02612560 11.96415060 -0.32890663 -0.07432624 -0.12744094 +C 10.03678900 11.27886280 7.87532620 -0.04674060 0.20951511 -0.01798787 +C 8.66088840 11.86466620 8.11408060 0.02764850 -0.52666655 0.06132627 +H 9.68598540 9.98621220 13.21932140 0.02068676 0.12250325 0.38867207 +H 11.11586140 8.18353080 12.37157020 -0.00505658 -0.13765086 0.09664870 +H 10.93210220 8.75769220 10.72098280 -0.05552999 0.01962505 -0.02769629 +H 8.43216360 8.44733720 10.87455820 0.04392875 0.04494539 0.02556847 +H 8.59771040 7.83805120 12.54157040 0.04787517 -0.05961136 0.06198767 +H 7.52435400 9.20506220 12.20798020 0.02457651 0.02427549 0.00510193 +H 12.25585380 10.35211080 13.00344960 0.02176455 0.09567435 0.28830438 +H 12.06981840 10.91896620 11.34043440 -0.01361644 0.13690125 -0.07540660 +H 13.10679460 9.53311640 11.69151880 0.23691953 -0.16000440 -0.07666653 +H 8.66219780 11.33357220 11.66378660 -0.26740060 0.14959164 0.08167563 +H 10.80896580 11.73624820 8.50488040 0.03970736 -0.00181278 0.02906877 +H 10.36057600 11.36511080 6.82767360 0.02146303 -0.00434341 -0.01470463 +H 7.90241440 11.34822020 7.51147080 -0.00832301 0.04245242 -0.01300960 +H 8.39080060 11.75861880 9.17148780 -0.02333361 0.02590080 0.01710184 +H 8.66956720 12.91989840 7.84735240 0.01253965 0.33323623 -0.07746961 +N 10.13580660 9.80064080 8.17022860 0.12126265 0.03634444 -0.00143147 +O 9.47700760 10.90518760 11.36769840 0.23961500 -0.09491347 -0.07586951 +O 9.09848760 9.15373380 8.32977800 -0.27704906 -0.11750433 0.03694397 +O 11.28053980 9.32959520 8.21645700 0.12546766 0.00009582 -0.00580665 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=0.1 energy=-136.35360838 stress="0.0003694609709786124 4.940087064838039e-05 -1.1938459063551453e-05 4.940087064838039e-05 0.000296293101420345 -6.874795735379139e-05 -1.1938459063551453e-05 -6.874795735379139e-05 0.0002782016066227697" free_energy=-136.35360838 pbc="T T T" +C 9.49524780 9.45014660 12.38863440 -0.36719019 0.00719080 0.08813149 +C 10.81801300 8.79015600 12.04273080 0.09230300 0.08558940 0.02532210 +C 8.33206180 8.45601060 12.45490280 0.26524342 0.34755973 0.46843560 +C 12.00602960 9.75027680 12.04709300 -0.49701337 0.15386198 -0.01225057 +C 10.37455560 10.11013620 8.23354500 -0.03955761 0.19904090 0.03298018 +C 10.17382260 8.69795100 7.75708520 0.05823769 -0.00195142 -0.08124193 +H 9.59654140 9.95878540 13.36881400 0.02100583 -0.02098795 0.03122074 +H 10.98561400 7.97845020 12.76129020 0.03436607 -0.13358938 0.11790247 +H 10.71137160 8.31421540 11.05916840 -0.00316378 -0.08935516 -0.19251308 +H 8.22275720 7.93872880 11.50953580 -0.06181588 -0.26423111 -0.49078309 +H 8.50432400 7.71675800 13.24688220 0.01487181 -0.11381435 0.07612167 +H 7.38834320 8.96868420 12.68608280 -0.06528014 0.05388883 -0.00799064 +H 12.12004520 10.21693940 13.03041240 0.04996882 0.08533783 0.20843096 +H 11.85647880 10.55811900 11.32107100 0.00154954 0.05496840 -0.07365556 +H 12.93136800 9.23926680 11.81015880 0.44458344 -0.25547924 -0.12397466 +H 8.45100260 10.94926100 11.61420280 -0.20960559 0.09912022 0.10068450 +H 11.42424000 10.34941600 8.43578240 0.14146210 0.03016725 0.03754415 +H 9.81271600 10.34573540 9.14799260 -0.02177437 0.00310795 0.05016736 +H 9.12649780 8.49936860 7.52913940 -0.24875883 -0.03874129 -0.05420980 +H 10.76271120 8.47834780 6.86167840 0.06799447 -0.01033836 -0.10153200 +H 10.48421940 8.01229200 8.55038340 0.07689631 -0.12822010 0.17018895 +N 9.94676360 11.16215820 7.22682840 -0.01614569 -0.42560371 -0.06568292 +O 9.24540840 10.44870840 11.37918840 0.26091850 -0.02650824 -0.23482010 +O 9.53024480 10.78390080 6.12366420 -0.03980134 -0.01731171 -0.10998217 +O 10.04647040 12.33734800 7.58370320 0.04070580 0.40629873 0.14150638 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=0.1 energy=-136.41031554 stress="0.00040650527635011666 3.5751926008880636e-05 -1.9222381353075854e-05 3.5751926008880636e-05 0.0002430266457174857 3.559510185058369e-05 -1.9222381353075854e-05 3.559510185058369e-05 0.00037752543767489234" free_energy=-136.41031554 pbc="T T T" +C 9.71282600 9.79631640 12.09766540 0.08244967 -0.13154482 -0.19094531 +C 11.02804680 9.07995560 11.78637020 -0.00295462 0.25240732 0.36840402 +C 8.50263820 8.88385180 11.94381260 0.10700864 0.11656836 0.36422798 +C 12.25545960 9.97599080 11.97158140 -0.11581122 -0.30028457 0.04938515 +C 10.49252180 10.74542220 7.74721320 0.22906963 0.02018282 -0.07741033 +C 11.31516280 9.62774780 7.13383240 -0.40312283 0.08005386 0.12387140 +H 9.75724500 10.17735360 13.13346200 -0.00207199 0.03485084 0.16710260 +H 11.10132740 8.20079840 12.44525800 0.01244854 -0.06097367 0.01871525 +H 10.97286060 8.70905260 10.75984620 -0.00934095 -0.12403452 -0.32195252 +H 8.41611860 8.52848880 10.91754860 -0.02224762 -0.12140771 -0.32494669 +H 8.58747340 8.01808040 12.61769700 -0.00213643 -0.02559374 -0.01111515 +H 7.57875640 9.41455960 12.21334900 -0.09688524 0.04309194 -0.00963920 +H 12.34639380 10.31000420 13.01221840 -0.00584252 0.04548772 0.14294175 +H 12.18672420 10.86465440 11.34526340 -0.01883140 0.25373320 -0.19135243 +H 13.17740940 9.44247260 11.71400300 0.11761717 -0.06340126 -0.03688605 +H 8.70486880 11.14775840 11.05651420 -0.18114838 0.05674088 -0.02960957 +H 10.28296060 11.56287420 7.04586100 -0.03394949 0.01263348 0.01115514 +H 10.96624780 11.18077620 8.64076020 -0.03122177 -0.01112976 0.02877860 +H 11.54017320 8.85595300 7.86996340 0.06966198 -0.16277521 0.16182279 +H 10.77670100 9.15555200 6.30529320 -0.02628381 -0.03657710 -0.10772548 +H 12.25145460 10.03568320 6.75376940 0.25455079 0.13846514 -0.09139767 +N 9.14034560 10.29677780 8.24749660 0.33051847 0.43986194 -0.17587917 +O 9.63742440 10.92619860 11.20389920 0.17517859 0.01798515 -0.05149976 +O 8.94808780 9.09727120 8.41350400 -0.12022974 -0.77595065 0.10164051 +O 8.32376140 11.19088620 8.48688860 -0.30642546 0.30161035 0.08231414 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=0.1 energy=-136.3427565 stress="0.0003474849169388154 -4.513954270777486e-05 2.5823245366881837e-06 -4.513954270777486e-05 0.00028455996928250776 4.3283973252195394e-05 2.5823245366881837e-06 4.3283973252195394e-05 0.0003354355088090423" free_energy=-136.3427565 pbc="T T T" +C 9.62820040 9.63965880 12.22015500 0.07773431 -0.25139026 0.06049782 +C 11.00011840 8.97214560 12.08700840 -0.19835982 0.09975025 0.04889188 +C 8.47904800 8.64423620 12.07661500 0.07594173 0.18567128 0.10934610 +C 12.16506260 9.95195880 12.17333840 -0.09148810 -0.21319358 0.35337226 +C 10.65098400 9.86055360 8.22148900 -0.16523458 0.07623239 -0.01115483 +C 10.54408400 8.72918920 7.22162920 0.25006070 0.18515103 0.04383136 +H 9.57824540 10.11258220 13.21918420 -0.02457436 0.08027382 0.08712572 +H 11.07720000 8.20428760 12.87222640 0.01570284 -0.01314703 0.05313105 +H 11.02533300 8.42955640 11.13119100 0.02516055 -0.08184120 -0.16290137 +H 8.49401460 8.19215560 11.08019920 0.00025796 -0.09975947 -0.18327875 +H 8.54892640 7.84674800 12.82669680 0.02278039 -0.07886543 0.08480591 +H 7.50899680 9.14278780 12.21278260 -0.07182800 0.02939820 -0.00598385 +H 12.16305860 10.47531800 13.14149940 0.00371093 0.02987007 0.02008184 +H 12.10376200 10.70357760 11.39244220 -0.02298079 0.28951466 -0.30262221 +H 13.12222020 9.43143580 12.08196300 0.18991421 -0.08934842 -0.02470182 +H 8.68242600 11.06989160 11.24119420 -0.22209387 0.10788547 -0.01313042 +H 11.61694500 10.36561740 8.22664260 0.18485901 0.05833386 -0.05595045 +H 10.41406060 9.54637180 9.24265080 -0.03595644 -0.05680430 0.13795529 +H 9.53551120 8.32388660 7.19766400 -0.29039548 -0.12864891 0.00551681 +H 10.81951160 9.06731260 6.21803780 -0.00050497 0.02885485 -0.17346296 +H 11.24101540 7.93609140 7.50967320 0.08200464 -0.14232788 0.04746596 +N 9.63042760 10.94834500 7.95872260 -0.11941676 -0.64157539 -0.01987390 +O 9.55869080 10.65845920 11.20920760 0.21497114 -0.02970967 -0.10268493 +O 8.45754920 10.58616600 7.78560160 -0.13902531 -0.03222361 -0.00768194 +O 10.01836480 12.11237200 7.96054120 0.23876006 0.68789928 0.01140540 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=0.1 energy=-136.34796295 stress="0.00041414612558051376 9.198611319544229e-05 -1.552156589801114e-05 9.198611319544229e-05 0.000324068534804075 4.236340058820062e-05 -1.552156589801114e-05 4.236340058820062e-05 0.0003132941047094825" free_energy=-136.34796295 pbc="T T T" +C 9.63054540 9.82290140 12.52260900 -0.01619509 -0.28976687 -0.12856724 +C 10.92375720 9.13493960 12.08480180 -0.02649791 0.54476706 -0.16496786 +C 8.42484300 8.88608900 12.45761600 0.05844180 0.47443202 -0.26670141 +C 12.14711420 10.05548380 12.15538640 -0.14411828 -0.36030737 0.23563078 +C 9.25906440 9.85072300 8.46824540 0.01309370 0.13687801 0.01388494 +C 9.59527460 8.38677160 8.34746900 -0.06630037 0.02013502 0.10432583 +H 9.76160660 10.18226740 13.55551880 0.02182924 0.07186913 0.22299671 +H 11.06546440 8.24934460 12.70580040 0.07121822 -0.26486769 0.21689507 +H 10.78805660 8.77823620 11.05332820 -0.02299330 -0.07409736 -0.10870661 +H 8.27119060 8.54822460 11.42462680 -0.00582205 -0.06594856 -0.08547901 +H 8.56244080 8.01685320 13.09145920 0.07254684 -0.40074687 0.31297663 +H 7.51174640 9.40266600 12.77963720 -0.11610662 0.04039218 0.06142862 +H 12.31346700 10.40014220 13.18493080 0.01286562 0.06342316 0.08580885 +H 12.02206040 10.93162640 11.52182680 -0.06510547 0.23687634 -0.17990700 +H 13.04928120 9.52522460 11.83827240 0.17625007 -0.08338913 -0.07571859 +H 8.66351660 11.45564220 11.94694540 0.04036369 -0.03477918 -0.01258029 +H 9.48542740 10.27306180 9.45949700 0.00136162 0.00920145 0.02688272 +H 8.20448340 10.07078360 8.26442160 -0.08799318 0.01594551 -0.03131603 +H 9.34205480 7.98835160 7.36523880 -0.07126422 -0.07615316 -0.24804608 +H 10.65659940 8.20458380 8.51740000 0.24965609 -0.02140377 0.05078356 +H 9.02897260 7.82620640 9.10181340 -0.07384430 -0.03110397 0.07328818 +N 10.02154060 10.73065640 7.49679960 0.00143589 -0.28420033 0.05278184 +O 9.44731520 10.95655680 11.65361080 -0.04211601 0.12283612 -0.09402754 +O 10.86520280 10.20025460 6.76158720 0.06984914 -0.00692780 -0.05810933 +O 9.74642980 11.93399120 7.51735660 -0.05055511 0.25693606 -0.00355672 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=0.1 energy=-136.35567507 stress="0.00046670091192982166 5.560370114221055e-05 -1.7562595555757097e-05 5.560370114221055e-05 0.00029842446443966987 3.3129137768529346e-05 -1.7562595555757097e-05 3.3129137768529346e-05 0.00031577345058710277" free_energy=-136.35567507 pbc="T T T" +C 9.65649580 9.72628100 12.13250500 0.00244995 -0.15833328 -0.35697041 +C 10.99276760 9.06789620 11.78891900 0.01643375 0.27352495 0.38136989 +C 8.47075080 8.79061600 11.92440820 0.09921453 0.11191911 0.35045899 +C 12.18851120 9.99824600 12.00832540 -0.26570760 -0.07544926 -0.18749694 +C 10.61149000 9.78989780 7.63827220 0.09048315 0.15456019 0.06762226 +C 11.73330200 10.76347000 7.94064560 -0.20675780 -0.14744687 0.12097185 +H 9.68485740 10.04930220 13.18578000 0.00796567 0.08417433 0.22882580 +H 11.10126040 8.16817780 12.40705920 0.01758674 -0.17010405 0.10273602 +H 10.94920300 8.73301620 10.74992240 -0.01504390 -0.08490682 -0.34613994 +H 8.39443640 8.48696120 10.88141940 0.00602956 -0.09510149 -0.34212593 +H 8.57202060 7.89249220 12.54974960 0.00266066 -0.04856634 0.03254471 +H 7.53050600 9.28385580 12.21050240 -0.07179108 0.03591506 0.01350754 +H 12.28539700 10.27683540 13.06123860 0.01410905 0.05022499 0.23164527 +H 12.06587960 10.92181700 11.43177240 -0.00530359 0.11166500 -0.04545846 +H 13.12124360 9.52542460 11.69569220 0.24581025 -0.13027811 -0.04803686 +H 8.61617700 11.09834900 11.14995820 -0.11972356 0.03329954 -0.00749154 +H 10.75713640 8.80654720 8.08765820 -0.00563099 -0.14874993 0.08471083 +H 10.46240420 9.65765380 6.56083340 -0.03654383 -0.01401301 -0.17298516 +H 11.51276120 11.74785520 7.53208400 -0.04181759 0.25888511 -0.11758027 +H 11.88191180 10.86162760 9.02146540 0.01392199 0.00914803 0.08593033 +H 12.65799120 10.39403640 7.48912960 0.15915101 -0.07607264 -0.06495373 +N 9.26042660 10.26253380 8.13977480 0.07350957 -0.40483566 0.02294761 +O 9.55425240 10.89286680 11.29103480 0.12053495 0.04229055 -0.03026047 +O 9.02097220 11.46881520 8.11745080 -0.08812319 0.34556030 0.00935292 +O 8.47066240 9.37926420 8.51114040 -0.01341774 0.04269028 -0.01312431 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=0.1 energy=-136.38330956 stress="0.0003819652415689525 2.2840222185821077e-05 5.3659021660840855e-05 2.2840222185821077e-05 0.0003846266834753204 5.278931729622203e-05 5.3659021660840855e-05 5.278931729622203e-05 0.00031894728918515996" free_energy=-136.38330956 pbc="T T T" +C 9.64064980 9.68442200 12.41356220 0.02836091 -0.11904722 -0.35969443 +C 10.95559560 9.14375220 11.85132840 0.01913773 0.17903839 0.36945923 +C 8.46702700 8.75684300 12.11345280 0.10333430 0.08896239 0.18599208 +C 12.15747840 10.04845760 12.13492380 -0.08324704 -0.36417781 0.10715913 +C 9.33069680 10.82579200 8.52250020 -0.08654843 0.20171676 0.08941036 +C 9.36414220 12.15776980 7.80519220 -0.19850264 -0.19997376 0.05386504 +H 9.74523500 9.81171420 13.50222480 0.03159801 0.02035046 0.23189100 +H 11.11686900 8.15144320 12.30039480 0.02267480 -0.05503700 -0.00881174 +H 10.83637860 8.98132380 10.77459560 -0.03173201 -0.03926518 -0.23199516 +H 8.37137020 8.59589100 11.03638500 -0.00816631 -0.02660970 -0.22497450 +H 8.61260180 7.78283760 12.59696440 0.01474854 -0.11089211 0.04539351 +H 7.52537900 9.17459380 12.49307040 -0.11571154 0.05095935 0.03727513 +H 12.29834940 10.19507940 13.21564880 -0.01612873 0.01735419 0.06051666 +H 12.02698980 11.02774140 11.67981220 -0.04118294 0.32104692 -0.14186922 +H 13.07896920 9.60497360 11.74099480 0.10637655 -0.03639470 -0.06201694 +H 8.61015660 11.35066340 12.17109600 -0.31531606 0.14749088 0.13411187 +H 8.31881780 10.41678500 8.62840160 -0.06880473 -0.03164842 -0.00735388 +H 9.74608580 10.88056460 9.54084660 -0.00223882 -0.00484029 0.01129723 +H 10.38396040 12.51107200 7.67558560 0.31298453 0.10959233 -0.04088657 +H 8.89157380 12.09851780 6.81888800 -0.02599180 -0.00427458 -0.09384184 +H 8.81696340 12.89287200 8.40786900 -0.05740654 0.05449640 0.05860724 +N 10.11042340 9.73970600 7.83691060 -0.00833165 -0.18418037 0.07035053 +O 9.43239800 10.98754920 11.81741700 0.30137472 -0.08144663 -0.14008248 +O 10.81617740 10.02937220 6.86761640 0.16903285 0.11943206 -0.23567919 +O 10.00201060 8.59938240 8.31702300 -0.05031370 -0.05265234 0.09187696 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=0.1 energy=-136.3768565 stress="0.00043104423135020196 8.33760137713776e-06 7.190468173382549e-06 8.33760137713776e-06 0.00023680520928495127 4.4070983862405395e-05 7.190468173382549e-06 4.4070983862405395e-05 0.000325413636194285" free_energy=-136.3768565 pbc="T T T" +C 9.47174660 9.65160640 12.05335360 -0.19257799 -0.07750031 -0.02558541 +C 10.83263140 9.06631860 11.70752520 -0.00362088 0.43932879 -0.32645596 +C 8.37024080 8.59240500 12.09767800 0.03312156 0.36305571 -0.26132823 +C 11.96954300 10.09019160 11.76441840 -0.06363507 -0.39037784 0.22681622 +C 9.19813680 10.65957260 7.82933980 0.27887302 -0.21337816 -0.16138791 +C 8.55553300 9.30301840 7.73153660 -0.03356728 -0.24334725 -0.00431658 +H 9.54007600 10.14275040 13.03945520 0.02433276 0.06770991 0.15443437 +H 11.02471520 8.23981980 12.39153840 0.08980471 -0.29022944 0.25588660 +H 10.77298220 8.63812340 10.69455520 -0.00107512 -0.05468347 -0.05786517 +H 8.31310180 8.06956320 11.13438680 -0.01508555 -0.06550989 -0.08464433 +H 8.56632980 7.86206460 12.87866520 0.07808309 -0.30369843 0.31022402 +H 7.38967860 9.04812400 12.29757440 -0.04513970 0.02398428 0.02344239 +H 12.05815420 10.51840960 12.77156600 0.00943788 0.06886805 0.11353723 +H 11.80639660 10.90293640 11.06272320 -0.07706263 0.28249367 -0.26010688 +H 12.92767000 9.61872440 11.51916880 0.10944489 -0.04184898 -0.04572226 +H 8.39359020 11.15937300 11.37341500 -0.23588486 0.14191346 0.11576297 +H 8.81109880 11.25084260 8.65478840 -0.12342656 0.18631029 0.27136624 +H 9.11632620 11.24231480 6.90938200 -0.03410676 0.14847411 -0.18024729 +H 8.99772440 8.68371620 6.93772660 0.01522469 0.08344963 0.02941584 +H 8.64285160 8.75614820 8.67830120 0.01809919 0.00830873 0.02860521 +H 7.48763260 9.42945660 7.51039480 -0.08085910 0.03375049 -0.01631693 +N 10.69506440 10.60695220 8.09914260 -0.49955217 -0.83032702 0.00838438 +O 9.16373040 10.66382620 11.06286080 0.27581337 -0.16455861 -0.14586373 +O 11.22794560 9.49499080 8.23598220 0.02046163 0.04518915 -0.01440852 +O 11.26927500 11.68486800 8.17124480 0.45289690 0.78262312 0.04637374 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=0.1 energy=-149.1791386 stress="0.00024028925088656494 2.1941426147166507e-05 -2.5956501586719447e-06 2.1941426147166507e-05 0.00017699951822939497 6.526304194090011e-05 -2.5956501586719447e-06 6.526304194090011e-05 0.00021234054696799132" free_energy=-149.1791386 pbc="T T T" +C 8.59167960 9.11240740 12.16048220 -0.06095607 -0.06897686 -0.17414265 +C 9.78361840 8.36859600 11.56563560 0.08750800 0.10049396 0.63850649 +C 7.25925020 8.56388280 11.65591900 0.10371819 0.18905282 0.06493434 +C 11.13398580 8.84573000 12.10662160 -0.15028213 -0.25979835 -0.15775841 +C 11.00708660 10.82640740 8.52558480 -0.44641558 0.33531995 -0.04790488 +C 11.15826460 11.21268340 7.05126980 0.22565653 -0.06307922 0.02022185 +C 10.80619580 12.04386740 9.43498180 -0.01306351 -0.20514745 -0.22669086 +H 8.62636720 9.02253400 13.25990260 0.03132344 -0.05737595 0.19533532 +H 9.65064920 7.30204900 11.78564080 -0.01137724 -0.18691702 0.00313069 +H 9.74780280 8.47987420 10.48557220 -0.01103770 0.06328025 -0.53485452 +H 7.21162320 8.63545380 10.56358640 -0.00971350 -0.00659696 -0.16094678 +H 7.13140580 7.51676340 11.94712700 -0.02394505 -0.19262357 0.04829867 +H 6.41495280 9.13239400 12.07170920 -0.05854923 0.03072944 0.04062332 +H 11.19754320 8.71078060 13.19140360 -0.01320801 -0.02450210 0.19831869 +H 11.28934280 9.90178900 11.89110280 0.04622366 0.29023276 -0.06268163 +H 11.95689220 8.27849160 11.65355120 0.07627359 -0.03110236 -0.04046314 +H 7.99313140 10.99682020 12.14324400 -0.07138603 0.03045852 0.03873390 +H 10.14003040 10.15079900 8.62677720 -0.00449169 -0.04876713 0.01173636 +H 11.88393580 10.25822680 8.84091540 0.32475735 -0.20757232 0.13089248 +H 11.99325140 11.92500240 6.94398780 0.04892667 0.03428861 0.01192886 +H 10.26520460 11.75525860 6.72111880 -0.22418097 0.12229438 -0.03792819 +H 11.68742040 12.69068960 9.41924020 0.21591106 0.16739306 0.00382213 +H 9.95019160 12.64572260 9.10159080 -0.09846926 0.04279024 -0.04284941 +H 10.61076000 11.74557020 10.46611620 -0.04902155 -0.06631428 0.21858856 +H 10.63498260 9.44006940 6.15762580 -0.22547635 -0.16427317 0.00114005 +H 12.23995460 9.61792020 6.34340080 0.21673025 -0.10187887 0.04936337 +N 11.38857180 10.12193780 6.10203740 0.01893863 0.16966570 -0.09857029 +O 8.75362060 10.49634560 11.80400220 0.07560651 0.10892592 -0.09078434 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=0.1 energy=-149.21425507 stress="0.0002538723600878049 1.8167098197617142e-05 3.2011408314266176e-05 1.8167098197617142e-05 0.00023970091999485008 7.813489372819089e-06 3.2011408314266176e-05 7.813489372819089e-06 0.00019181377758873362" free_energy=-149.21425507 pbc="T T T" +C 8.85916660 9.40847820 11.90538900 -0.14173515 0.22568958 0.03242683 +C 10.00737780 8.48577120 11.53554940 -0.02007174 -0.05614776 0.00962291 +C 7.50005960 8.84684040 11.52345300 -0.16291544 -0.18843536 -0.03998444 +C 11.36276620 8.96617000 12.03094320 -0.03823542 0.06693311 0.08981837 +C 10.17491240 10.96956340 7.53458800 -0.14250580 -0.02261056 -0.04738916 +C 11.45134080 10.73528720 8.33747580 0.17474786 -0.05230454 -0.09878601 +C 9.23466660 9.76372620 7.55494040 0.12483557 0.16076660 -0.06774626 +H 8.87874080 9.58333980 12.99841120 0.03966366 -0.00904908 0.10403336 +H 9.78402260 7.48946880 11.94497580 -0.00729392 -0.08508985 0.03493257 +H 10.01424440 8.37869060 10.44120260 0.01266248 -0.01952932 -0.13098273 +H 7.44848040 8.64632760 10.44403520 0.03515478 -0.00378923 -0.06745295 +H 7.29592960 7.90402800 12.05554700 0.02898545 0.00600319 0.00986735 +H 6.68445980 9.54207380 11.77258280 0.00791786 0.07395789 0.04045057 +H 11.38433580 9.02832180 13.12710420 -0.01439975 0.00676754 0.11675288 +H 11.59885720 9.95981400 11.64017000 0.01994224 0.16453698 -0.06857261 +H 12.16382780 8.29127640 11.72416220 0.17882266 -0.18598992 -0.08463745 +H 8.38499200 11.27944280 11.46511440 -0.18289777 0.12408869 0.07056507 +H 9.65558940 11.85188220 7.94603260 -0.01983549 0.02683780 0.01434158 +H 10.44305520 11.22381900 6.49606720 0.01901304 0.02070286 -0.08341132 +H 11.97922460 9.84904320 7.94326360 -0.01562711 -0.02355635 -0.03787431 +H 11.18426100 10.49263420 9.36949800 -0.09494940 -0.05923622 0.25267226 +H 9.72792240 8.86803680 7.15905480 0.08304852 -0.13602989 -0.06622980 +H 8.91764280 9.54849260 8.57761220 -0.07880964 -0.05578462 0.25063061 +H 8.33475820 9.93893500 6.95724560 -0.14348567 0.03631429 -0.11160075 +H 11.98801860 12.65709400 8.81974960 -0.05090494 0.07502062 0.07287916 +H 12.66617380 12.12708000 7.43597000 0.06135571 0.02406089 -0.17483489 +N 12.41185200 11.83791300 8.38059000 0.07013076 0.01492707 0.09312291 +O 9.09787320 10.66634020 11.23351240 0.25738664 -0.12905438 -0.11261373 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=0.1 energy=-149.15993333 stress="0.0002761215051178957 2.4625605871279984e-05 4.320503688628034e-05 2.4625605871279984e-05 0.00015991651399336162 0.00010000721388631563 4.320503688628034e-05 0.00010000721388631563 0.0002835768067649986" free_energy=-149.15993333 pbc="T T T" +C 8.73716520 9.34747100 11.95218020 -0.38420672 0.11219861 0.04955792 +C 9.89882480 8.51790080 11.43471080 0.08835124 0.05310761 0.01774105 +C 7.37731740 8.79290200 11.52274440 0.15747313 0.09309881 0.04536900 +C 11.26598340 9.03615740 11.87391120 -0.22443891 0.03501909 0.10270440 +C 11.19055780 10.46269980 7.32927200 -0.06449734 0.00608799 -0.05001874 +C 10.78771960 11.29021280 8.55710740 -0.08383160 0.01869911 -0.20145621 +C 9.99400020 9.80512080 6.63241480 0.49280427 -0.30119574 0.07664701 +H 8.78002580 9.37767340 13.05943900 0.03102093 -0.03519813 0.07278881 +H 9.75279940 7.48401420 11.76986820 -0.00623029 -0.18723504 0.06358581 +H 9.83460800 8.50154960 10.33789820 0.00548450 -0.00004470 -0.18115290 +H 7.32620280 8.72520340 10.42828500 -0.01271579 -0.00279903 -0.09397335 +H 7.21055960 7.79646120 11.94529520 -0.03329875 -0.18547899 0.05775230 +H 6.55619600 9.44077960 11.86621360 0.00397493 0.02626186 0.02019711 +H 11.38032320 8.97797400 12.96464340 0.00108575 -0.00670236 0.10354125 +H 11.39051360 10.08363840 11.58550260 0.01951187 0.17362782 -0.05001052 +H 12.07162400 8.45486000 11.42547400 0.23649689 -0.18599124 -0.13155113 +H 8.18699760 11.24394440 11.74769280 0.04414541 -0.08667067 0.00322112 +H 11.72442140 11.11355800 6.61667400 0.04273583 0.04049990 -0.03717733 +H 11.91745420 9.69310060 7.64078580 0.00300376 -0.05441394 0.01246243 +H 10.19538420 10.67198340 9.23989400 -0.10499904 -0.10562652 0.15813790 +H 10.10548900 12.09752980 8.23429480 0.04323674 0.02535526 0.02544169 +H 9.50543960 9.08233360 7.29849800 -0.09269179 -0.06006013 0.09075412 +H 9.25073560 10.54190340 6.33980080 -0.31085966 0.32498252 -0.12917458 +H 10.30397980 9.25680780 5.72768740 -0.02400072 0.05280399 0.04142945 +H 12.43400000 12.49829540 8.73292180 0.16323609 0.15360830 -0.11937329 +H 12.49582360 11.17175940 9.67426080 0.36012594 -0.40760300 0.21064570 +N 11.87516580 11.88918940 9.32719040 -0.40169051 0.34007568 -0.08136003 +O 8.92053020 10.67921720 11.44326080 0.05077384 0.16359291 -0.07672899 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=0.1 energy=-149.21020869 stress="0.0002682636323736825 7.513862606476501e-05 0.00011276638146784773 7.513862606476501e-05 0.0001722895943033848 9.613397050013926e-06 0.00011276638146784773 9.613397050013926e-06 0.00024042361185351786" free_energy=-149.21020869 pbc="T T T" +C 8.73506900 9.37792700 11.85556760 -0.01715004 -0.15243184 0.01468039 +C 9.87525900 8.42321640 11.50491920 0.06776329 0.17778866 0.37185635 +C 7.36949540 8.81915340 11.45929120 0.24070984 0.23239918 -0.08637640 +C 11.24337900 8.88668600 12.01444980 -0.45286941 0.09266652 0.09753781 +C 11.59488840 10.75834560 8.44604800 -0.05888630 0.12556731 -0.16660991 +C 10.35993840 11.03244380 7.57184160 0.17350088 0.09911993 0.15677809 +C 11.93961520 11.92199120 9.37272980 0.12477052 -0.10365524 -0.11486826 +H 8.74762480 9.54839080 12.95128160 0.01963216 0.02002527 0.03983800 +H 9.63374120 7.43732100 11.92828060 -0.03229172 -0.07965385 0.02974003 +H 9.89259640 8.30382680 10.41866660 0.01152823 -0.03128787 -0.35337531 +H 7.33877300 8.62959800 10.38052760 -0.00789337 -0.04934891 -0.16033733 +H 7.15841300 7.88668280 11.98682000 -0.04566248 -0.22858782 0.13853922 +H 6.57185060 9.53066680 11.69935440 -0.15412931 0.11282882 0.05884737 +H 11.23568420 8.99256800 13.10830300 -0.00412530 -0.00588230 0.08434516 +H 11.50637820 9.85837700 11.59281300 0.06373357 0.20065602 -0.10502337 +H 12.02335660 8.17605880 11.75617420 0.30902166 -0.28080303 -0.12363478 +H 8.30681120 11.24180280 11.39223400 -0.55630722 0.48449883 0.16423825 +H 11.40085420 9.85930480 9.04087840 -0.03740798 -0.22440058 0.15793443 +H 12.45068800 10.51855520 7.79315040 0.05824440 0.00652736 -0.04771246 +H 10.54672240 11.92560140 6.95600360 0.01945072 0.08590847 -0.07995060 +H 9.51840300 11.29036560 8.23257180 -0.09894351 -0.02299954 0.03056505 +H 12.12259540 12.84249220 8.80319060 0.01728822 0.11276115 -0.06981271 +H 11.11894380 12.11140460 10.06944240 -0.18426963 0.04509685 0.16318643 +H 12.84242520 11.71787080 9.96584680 0.02555257 -0.02502836 0.01629703 +H 9.68195140 9.13185060 7.24156400 -0.02037729 -0.07988406 -0.00946119 +H 10.68948200 9.66844400 6.07775920 0.40664019 -0.14315868 -0.32523658 +N 9.93179680 9.95229540 6.68451880 -0.43364146 0.10673602 0.32074457 +O 9.00828040 10.62322200 11.18250560 0.56611878 -0.47545832 -0.20272928 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=0.1 energy=-149.18539997 stress="0.0002667567323424022 4.605734414171774e-07 -1.0012379279376889e-06 4.605734414171774e-07 0.00021910677976608758 2.9774076953002062e-05 -1.0012379279376889e-06 2.9774076953002062e-05 0.00012860695713879188" free_energy=-149.18539997 pbc="T T T" +C 8.80445920 9.42288260 11.90573600 -0.05154761 -0.41623659 -0.07244363 +C 9.95528760 8.50377380 11.49630640 0.07934690 0.10844323 0.19416787 +C 7.44476220 8.85621520 11.49629560 0.19002640 0.16738955 0.08538901 +C 11.33038180 8.98854080 11.96178420 -0.37601590 0.05307788 0.11498431 +C 11.03663160 11.49402220 7.55101620 -0.05945939 0.05028458 0.46011160 +C 10.75566620 10.21436860 8.35002120 -0.09805000 0.03498947 -0.47199010 +C 10.42566300 12.73023500 8.22117440 0.42547218 -0.18772286 -0.11235633 +H 8.83080820 9.54132720 13.00152860 -0.01069137 0.03539591 0.25630760 +H 9.75525240 7.50071140 11.90191360 -0.03752761 -0.05555248 0.04387309 +H 9.94801060 8.40508200 10.40707220 -0.01043083 -0.03094781 -0.29037498 +H 7.40816080 8.71748020 10.41174460 -0.01515632 -0.02892666 -0.20662257 +H 7.25549160 7.89344280 11.97933780 -0.01568996 -0.20424912 0.10299325 +H 6.63432960 9.53649720 11.78628700 -0.12111455 0.09901068 0.02759612 +H 11.39959180 8.98539960 13.05810320 0.02559784 -0.02684425 0.10827211 +H 11.50687540 10.01556460 11.63115500 0.06100101 0.16880472 -0.08732413 +H 12.12585580 8.35657680 11.56708920 0.21726351 -0.18047468 -0.10130840 +H 8.32500060 11.29899120 11.55400000 -0.07693890 0.06942413 0.02886100 +H 12.12458780 11.61650160 7.45080760 0.16313326 0.04477861 -0.01520231 +H 10.64400480 11.38612180 6.53679040 -0.13921745 -0.06066029 -0.32938813 +H 9.66928800 10.09563500 8.46771480 -0.12004351 0.00455397 0.04018155 +H 11.14517120 10.32658380 9.36134280 0.13696487 0.06070265 0.32659338 +H 9.34419060 12.64321420 8.29002460 -0.44174850 -0.04032799 0.02614795 +H 10.81047160 12.85149880 9.24002880 0.04904621 0.00569377 0.16623869 +H 10.65978100 13.64283000 7.66756600 0.02406585 0.20446184 -0.12654291 +H 12.30046000 9.01583520 7.70283960 -0.01932903 0.00388465 0.02790717 +H 10.91995780 8.80033200 6.85523520 -0.04807728 0.02491150 -0.01417578 +N 11.28142260 8.96484740 7.79839920 0.12791484 -0.12372151 -0.00425182 +O 9.03706520 10.69431520 11.28936520 0.14120534 0.21985712 -0.17764360 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=0.1 energy=-149.27885971 stress="0.00026363534738703886 4.607240490323849e-05 1.6565670510625394e-05 4.607240490323849e-05 0.0002849925495554953 5.334867510257456e-07 1.6565670510625394e-05 5.334867510257456e-07 0.0001543411923440295" free_energy=-149.27885971 pbc="T T T" +C 8.79744240 9.39185260 11.88068620 -0.35064244 -0.07411726 -0.03444333 +C 9.98335320 8.44944120 11.73437460 0.06487359 0.47867474 -0.30129745 +C 7.46057960 8.70611740 11.59240000 0.38091187 -0.19853891 0.04023738 +C 11.30892900 9.08097320 12.13386640 0.16748162 0.13220235 0.15785940 +C 10.68993180 11.60089860 7.58962380 0.06185636 -0.23886208 0.11463331 +C 11.02297500 10.17451220 8.06812580 -0.32971776 0.04415771 -0.41480927 +C 11.91455500 12.50923800 7.52545840 -0.31103251 0.11298782 0.24687218 +H 8.78031900 9.79286780 12.90793180 0.02584429 0.04243118 0.21132905 +H 9.78941260 7.56879020 12.33986180 -0.09990642 -0.42571273 0.27529782 +H 10.02724760 8.12510380 10.68400200 -0.00611804 -0.07592048 -0.09916190 +H 7.47052180 8.26868760 10.58561860 -0.00909755 -0.03426700 -0.09013083 +H 7.27440500 7.90144340 12.31716600 -0.01682846 -0.05842945 0.03987107 +H 6.62962920 9.40895480 11.65661860 -0.25451771 0.24723567 0.02550900 +H 11.31618720 9.38002780 13.19571100 -0.04583776 -0.01147543 -0.01939692 +H 11.52610580 9.98015960 11.54131700 -0.06116751 0.01446151 -0.04536182 +H 12.14233020 8.38397300 11.98870500 0.08059922 -0.10703113 -0.02792648 +H 8.29179800 11.14055860 11.09860340 -0.12872654 0.07747984 0.05249625 +H 10.21050640 11.54159820 6.60119760 -0.04349050 -0.02758578 -0.13950180 +H 9.93289140 12.01892440 8.27010740 -0.04375225 0.09170546 0.08343343 +H 11.51106000 10.23004420 9.04419380 0.10660173 -0.00926194 0.29800323 +H 11.75529080 9.72878740 7.37854400 0.11390323 -0.05524528 -0.06943299 +H 12.35930960 12.63126020 8.52282440 0.08050489 -0.00598746 0.06754555 +H 12.67918380 12.10129980 6.86456920 0.25795038 -0.13024429 -0.22198459 +H 11.65030000 13.51029680 7.16263780 0.00759294 0.09511357 -0.05953250 +H 9.38473420 9.19027900 7.30586480 -0.27237085 -0.00864369 -0.52041554 +H 9.23912800 9.62666580 8.88458820 -0.07546463 -0.01226917 0.02463388 +N 9.88349560 9.25236140 8.18153080 0.44689095 0.13388084 0.59978365 +O 9.00170280 10.49246460 10.96967760 0.25365985 0.00326139 -0.19410979 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=0.1 energy=-149.28870448 stress="0.00034550629613081923 3.126008665323798e-05 5.546526446979846e-05 3.126008665323798e-05 0.00016029506776335558 2.4965630805439854e-05 5.546526446979846e-05 2.4965630805439854e-05 0.00017010924792044003" free_energy=-149.28870448 pbc="T T T" +C 8.88702100 9.53565500 11.80181180 0.06055294 -0.10731813 -0.14040195 +C 10.02349980 8.60499200 11.38198480 0.12941728 0.48778621 0.03151600 +C 7.52188460 9.01027540 11.37562420 0.19863054 0.10314673 0.03800393 +C 11.40030340 9.04678000 11.88940940 -0.19998745 -0.24313248 -0.26043826 +C 10.09180900 10.70152400 7.72692000 0.12537111 0.32155756 0.14216902 +C 11.47044360 10.75448240 8.41501020 -0.11307741 -0.21173839 -0.35960645 +C 9.86824920 9.44292460 6.90358120 0.15311748 -0.02226344 0.11204451 +H 8.90959420 9.63748080 12.89930540 0.00342762 0.02285764 0.22233409 +H 9.79010520 7.60452380 11.74875700 -0.07899664 -0.33366977 0.12399484 +H 10.02058080 8.55110680 10.28374120 0.01178093 -0.02922734 -0.13231946 +H 7.48136760 8.88547660 10.29116520 0.00462360 -0.02906242 -0.26951552 +H 7.31355300 8.04568080 11.84460860 -0.03629578 -0.23123880 0.11463177 +H 6.72463620 9.69756640 11.67028420 -0.20472483 0.18321387 0.07688836 +H 11.42039900 9.08553280 12.98005920 0.00855360 0.00689645 0.30924481 +H 11.66890700 10.03340460 11.51031020 0.04976157 0.23725928 -0.08150899 +H 12.17703700 8.34434380 11.56212740 0.07067242 -0.06517890 -0.00172871 +H 8.42747140 11.42632580 11.45252660 -0.09110697 0.07705699 0.03611850 +H 9.32784840 10.78201920 8.51514760 -0.08904075 -0.02399331 0.05852340 +H 9.97767400 11.60268180 7.09713460 -0.00245082 -0.02137336 -0.02780073 +H 12.26290760 10.76316360 7.64528720 0.00653390 0.02741155 0.01174001 +H 11.61302380 9.81680000 8.97029160 0.03831722 -0.13711144 0.10765807 +H 10.62664800 9.33696920 6.11886040 0.11036858 -0.01684707 -0.13993753 +H 9.93225580 8.54925120 7.53927920 -0.00434257 -0.12086612 0.05406766 +H 8.88743240 9.43901100 6.42313080 -0.22286359 -0.00172877 -0.11333220 +H 10.95954160 11.87096160 10.03671700 -0.10308822 -0.01021938 0.13332719 +H 11.65650520 12.74715020 8.84180700 -0.00017160 0.21315752 -0.10978679 +N 11.70200980 11.85753160 9.33459660 0.06822608 -0.01042112 0.12991326 +O 9.15489320 10.82931980 11.21367200 0.10679174 -0.06495357 -0.06579884 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=0.1 energy=-149.20849924 stress="0.0002834446490507671 3.5910560204824085e-05 6.382478602698633e-05 3.5910560204824085e-05 0.00019653853134042688 3.3308437601188598e-06 6.382478602698633e-05 3.3308437601188598e-06 0.00014357019507945626" free_energy=-149.20849924 pbc="T T T" +C 8.78153740 9.41068420 11.95034640 -0.32415577 0.11219972 0.06420533 +C 9.91933100 8.52552740 11.47137640 0.00682543 0.02705871 0.08049767 +C 7.41784360 8.90047260 11.48607760 0.20088610 0.04742729 0.22294644 +C 11.29854720 9.03359060 11.85544620 0.19888346 0.10504267 0.05690737 +C 11.37314660 11.34426320 7.65154680 0.30985618 0.22941641 0.11590271 +C 10.50656480 10.26169360 8.27515940 -0.07472009 -0.20432779 -0.04373740 +C 12.64106180 11.62944820 8.47123120 -0.11795409 -0.16028276 -0.56446526 +H 8.80041120 9.45643660 13.05936520 0.02245108 -0.04724365 0.01676389 +H 9.75880140 7.52564640 11.89281040 -0.04340394 -0.18452387 0.06513711 +H 9.83941420 8.42163380 10.38311900 -0.01331683 -0.00889674 -0.20902239 +H 7.38860780 8.86564880 10.39634660 -0.00959882 -0.00922685 -0.32375045 +H 7.22314640 7.89490380 11.87446740 -0.02442277 -0.17094245 0.06673944 +H 6.60705320 9.55120880 11.83790280 -0.08592613 0.09817973 0.05410502 +H 11.41736720 9.11662380 12.94546320 -0.04924149 -0.01340879 0.08236400 +H 11.49026260 10.02782760 11.43362120 -0.01903582 0.05851146 -0.03952333 +H 12.08715120 8.36355820 11.49244700 0.06275446 -0.10002011 -0.05218972 +H 8.26781160 11.30263020 11.67910500 -0.06781664 0.00802288 0.03636683 +H 11.64686160 11.05282860 6.62830820 0.06714036 -0.07427464 -0.17813274 +H 10.78736660 12.26863680 7.55391800 -0.13691104 0.14770964 0.00131238 +H 10.25257220 10.53782700 9.30185780 -0.03977246 0.09648854 0.24621391 +H 11.08953480 9.32803360 8.34811220 0.06731737 -0.05258254 -0.00154255 +H 12.39444200 11.97866660 9.46866560 -0.12826897 0.16338477 0.46096609 +H 13.24229200 10.72049320 8.57575620 0.13113973 -0.18843272 0.05467102 +H 13.27565900 12.38478540 7.99077120 0.01830522 0.08623256 -0.03413246 +H 9.40935400 9.74091440 6.60984760 0.04141319 -0.05286361 -0.12410250 +H 8.61708880 10.74988660 7.62242880 0.03033503 -0.01038629 0.02558579 +N 9.24874540 9.94369800 7.59771360 -0.17643320 0.03186460 0.01694154 +O 9.02138720 10.73857940 11.43861820 0.15367047 0.06587384 -0.09702775 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=0.1 energy=-149.18721449 stress="0.0003283824911496299 6.006265398626893e-05 2.74993090200009e-05 6.006265398626893e-05 0.00026856669509079886 -4.905646417481416e-05 2.74993090200009e-05 -4.905646417481416e-05 2.8951976578486346e-05" free_energy=-149.18721449 pbc="T T T" +C 8.80757780 9.41222220 12.02001680 -0.00008047 0.16247256 0.02459831 +C 9.96176400 8.51576180 11.59798480 0.18040691 0.05768707 0.21394485 +C 7.46153900 8.84465860 11.61002160 -0.22890622 -0.11471524 0.12689451 +C 11.34290280 9.07267960 11.94935880 -0.24762599 -0.04075239 -0.45649710 +C 10.10611860 10.88540720 8.06949720 0.30234531 0.09119493 -0.15218182 +C 11.62213580 10.73207000 7.84641900 -0.11935321 0.18880651 0.22704341 +C 9.33972200 9.59230300 7.82688640 -0.02139650 0.13087701 0.37262199 +H 8.83684420 9.52817180 13.12109080 0.01516426 0.01282641 0.08345142 +H 9.81726640 7.53455100 12.07566260 -0.02333655 -0.05284227 0.04130575 +H 9.88784740 8.34689000 10.51942820 -0.00162919 -0.02051120 -0.26130840 +H 7.41357840 8.72230320 10.52377540 0.01650494 -0.01695117 -0.21546557 +H 7.28165940 7.86101440 12.07316240 0.03439328 0.02577998 0.01588869 +H 6.63220980 9.50373940 11.91246900 0.01462108 0.02697646 0.03270285 +H 11.45171020 9.21892380 13.01984020 0.04230531 0.06963755 0.48362387 +H 11.50283360 10.03843820 11.45634140 0.01710764 0.09212470 -0.01530850 +H 12.13242060 8.39252660 11.61713420 0.14516165 -0.13343807 -0.03687209 +H 8.27365280 11.27449700 11.63557180 -0.34146559 0.23520361 0.11323033 +H 9.93537480 11.23964740 9.09337060 -0.05408687 0.00414485 0.18358324 +H 9.73446200 11.67691900 7.39954480 -0.05918096 0.06114246 -0.08768911 +H 11.80478400 10.28240140 6.86192280 0.06338395 -0.03689324 -0.18487917 +H 12.01611920 10.01724260 8.58506280 0.04402455 -0.09730939 0.06005491 +H 9.37481800 9.29352920 6.78170780 0.00959994 -0.12414016 -0.41827712 +H 9.76451820 8.77307620 8.42121440 0.04187777 -0.11681603 0.04421619 +H 8.28849180 9.69380060 8.12326600 -0.11581331 -0.00964781 -0.01821580 +H 12.27696720 12.41012820 8.83196480 -0.12673460 0.30863307 0.68611214 +H 12.12852300 12.61978960 7.22773660 -0.01291896 0.13855535 -0.08188054 +N 12.42830480 11.95906800 7.94519640 0.04536061 -0.54382354 -0.67340772 +O 9.02197720 10.70790120 11.41329500 0.38027121 -0.29822204 -0.10728950 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=0.1 energy=-149.1714873 stress="0.0002104877861915185 5.0742795110445295e-05 5.1817027487610185e-05 5.0742795110445295e-05 0.00015064106969647775 -3.180377827168454e-05 5.1817027487610185e-05 -3.180377827168454e-05 0.0002200815661783498" free_energy=-149.1714873 pbc="T T T" +C 8.65213400 9.33431340 12.01050780 0.46880829 0.24313667 0.10758376 +C 9.83091300 8.45960940 11.58362180 -0.21025669 0.01977370 -0.00570890 +C 7.32771800 8.83261740 11.49575240 -0.32916850 -0.08795507 -0.16281727 +C 11.14889600 8.84880940 12.23188320 0.07712047 0.15694028 -0.03337060 +C 11.14109700 10.57999580 8.55518680 0.30903669 0.13620360 -0.19818159 +C 10.88509820 11.19490320 7.17261300 -0.30729114 -0.07552324 0.17906522 +C 12.43786960 11.08100140 9.19575580 -0.12830704 0.11054619 -0.44214104 +H 8.62898240 9.36839120 13.11630980 -0.01972264 -0.01215144 0.11294834 +H 9.58348100 7.41352460 11.82035040 -0.01562542 -0.06417248 0.01259067 +H 9.90816920 8.52655200 10.48921380 0.01368974 -0.00780032 -0.13002398 +H 7.34066380 8.75174180 10.40153460 0.01971420 0.00544744 -0.12803174 +H 7.08996080 7.84396560 11.90801560 0.00249953 -0.11907419 0.06102166 +H 6.50466400 9.50637400 11.77309780 -0.04655918 0.06902327 0.03685590 +H 11.12881520 8.67534480 13.31239060 -0.02633139 -0.02943341 0.22335946 +H 11.36639600 9.91270700 12.07090460 -0.01865746 0.04374396 -0.01862685 +H 11.98575080 8.27341140 11.82239700 0.10235518 -0.11257135 -0.07145629 +H 8.23977680 11.25312880 11.81793600 -0.65703564 0.54645606 0.28373899 +H 10.29633300 10.79802280 9.21365660 -0.25162925 0.07524381 0.19030135 +H 11.17970940 9.48786440 8.45162660 -0.00192737 -0.23953544 -0.01773414 +H 11.72117740 10.96418200 6.50585140 0.24299589 -0.06269798 -0.18213512 +H 10.86672920 12.29175000 7.26815400 -0.02694011 0.09249110 -0.01909000 +H 13.31387240 10.83551140 8.57662840 0.03135485 -0.02906723 -0.03122196 +H 12.41834380 12.17262380 9.31163440 -0.00329562 0.12064028 0.03207506 +H 12.59031420 10.64704120 10.17828340 0.07687800 -0.18663868 0.41362720 +H 8.84195800 10.98055880 7.09539140 0.00433054 -0.02502334 -0.03422707 +H 9.64938700 9.78189140 6.34232300 0.00481690 -0.65039405 -0.08508448 +N 9.64719800 10.77886940 6.49438180 0.05612132 0.74582943 0.18549048 +O 8.93610880 10.67019880 11.51976460 0.63302585 -0.66343758 -0.27880706 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2,4-trimethylbenzene perturbation=0.1 energy=-140.55422438 stress="0.0002193081370919977 -4.1618913379665264e-05 -2.9363504241192336e-05 -4.1618913379665264e-05 0.0001771512305917178 -1.4966683253701864e-05 -2.9363504241192336e-05 -1.4966683253701864e-05 0.00024885322555818937" free_energy=-140.55422438 pbc="T T T" +C 9.80749800 9.38152320 9.00845600 -0.05256160 0.04149041 -0.13554687 +C 10.74051380 10.44037200 8.90891440 -0.02899450 -0.10552613 0.38758937 +C 10.19179580 9.23327420 11.42725100 0.05398203 -0.06066168 0.28134220 +C 9.55827320 8.80220160 10.25782240 -0.07701232 -0.05610474 -0.10398236 +C 11.37338020 10.87400740 10.08355300 -0.14478150 -0.15216278 -0.11867000 +C 11.10517140 10.28486400 11.32350580 0.05938163 0.12844249 -0.19859591 +C 9.07160920 8.89822800 7.78335620 0.20251420 -0.30940044 0.28649977 +C 11.03122820 11.09290100 7.59681580 -0.00101105 -0.04123181 -0.16872281 +C 9.90700740 8.57618040 12.75525180 -0.04030798 0.20984200 -0.15281165 +H 7.66935860 11.12648720 10.32459320 -0.13377822 -0.28783856 -0.18090027 +H 8.93981680 11.64496820 10.97703040 -0.00625591 0.01853511 -0.00067667 +H 8.83312980 7.98520380 10.32463000 -0.01753812 -0.01039066 -0.02597451 +H 12.08569260 11.69505500 10.02047980 0.10251490 0.11330109 0.01774733 +H 11.61564980 10.65576600 12.21127460 0.04087862 0.01625365 0.12639434 +H 8.38605360 8.07659800 8.03509620 -0.01874418 0.03691807 -0.01437632 +H 8.49529060 9.69846720 7.31494980 -0.17172480 0.23697118 -0.13078021 +H 9.77040180 8.52248120 7.02149360 0.04812937 -0.00036387 -0.07092384 +H 11.42476880 10.37456460 6.86226080 0.01440354 -0.06676892 -0.05175860 +H 10.12761460 11.52945100 7.15143160 -0.13276943 0.04793461 -0.05589417 +H 11.76566280 11.89330100 7.70096280 0.16207904 0.16851055 0.05030978 +H 8.83414960 8.39019900 12.88039480 -0.12724098 -0.04254430 0.02649064 +H 10.41918180 7.61201600 12.83576360 0.10345388 -0.21109845 0.01102060 +H 10.24156280 9.20092060 13.59258820 0.02739971 0.04345934 0.03389719 +O 8.00581960 11.88365740 10.82030540 0.13798365 0.28243386 0.18832295 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2,4-trimethylbenzene perturbation=0.1 energy=-140.51309842 stress="8.254008221263892e-05 -9.714603120490123e-06 -5.7059832738260865e-05 -9.714603120490123e-06 0.00020397730547136442 2.3087179977404898e-05 -5.7059832738260865e-05 2.3087179977404898e-05 0.000176126087683828" free_energy=-140.51309842 pbc="T T T" +C 10.51775920 9.02832180 10.60719420 -0.37634221 -0.35049577 0.12542417 +C 9.26676460 8.93078800 9.94557080 0.05048833 -0.24605952 0.23016381 +C 11.14584660 10.90702480 9.16181460 0.48459288 -0.10154916 0.37658158 +C 11.41811040 10.00254340 10.21102400 0.19612707 0.48556590 -0.33786509 +C 9.00251880 9.81257780 8.90373820 -0.06037067 0.22963284 -0.26618129 +C 9.92836960 10.79260100 8.51347800 -0.48035738 -0.20198052 -0.07235955 +C 10.85957860 8.08690540 11.72745880 0.01241390 -0.01283404 -0.07572423 +C 8.24563400 7.90714340 10.37541400 0.16805160 0.41620079 -0.11235983 +C 12.16831260 11.93173720 8.75246340 0.08166058 0.02490511 0.02041702 +H 7.66908780 11.40894160 10.59081960 -0.02641202 -0.02392121 -0.02899342 +H 8.97378820 11.83774360 11.21789120 0.52970571 -0.05075025 -0.02285615 +H 12.37667760 10.07764820 10.72759620 0.09181786 0.00125116 0.06005552 +H 8.04510700 9.74314280 8.37548200 0.03975422 -0.00128422 0.01834348 +H 9.67866380 11.47173960 7.70155300 -0.03947662 0.11049800 -0.14060448 +H 11.86917780 8.26695420 12.10422320 0.18237256 0.04724321 0.05844054 +H 10.16774740 8.18547840 12.57115480 -0.16586276 0.04937578 0.15026376 +H 10.80551920 7.03775800 11.40740780 -0.01177787 -0.11258868 -0.06581697 +H 8.62116740 6.88916320 10.27738560 0.15704166 -0.36571861 -0.03763794 +H 7.96825500 8.04462240 11.42432300 -0.05826299 0.02302771 0.26858043 +H 7.33679880 7.99151760 9.77914440 -0.22588909 -0.00104170 -0.16298767 +H 12.70324060 12.34913000 9.61821040 -0.01580915 -0.02944275 0.03807164 +H 12.93090380 11.49505420 8.08815040 0.01185568 -0.04930170 -0.01658334 +H 11.70904400 12.76592940 8.21100680 -0.07664117 0.08448975 -0.06712670 +O 8.02232600 11.96681140 11.30506960 -0.46868011 0.07477789 0.06075469 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2,4-trimethylbenzene perturbation=0.1 energy=-140.53979248 stress="0.00014843307966961442 -1.3934755825392207e-05 -2.4438254491848343e-05 -1.3934755825392207e-05 0.0002119780588424874 3.134871608282552e-05 -2.4438254491848343e-05 3.134871608282552e-05 0.00018103995292052637" free_energy=-140.53979248 pbc="T T T" +C 10.98806580 9.88751820 10.65343340 0.07269906 0.19427021 -0.16647561 +C 11.01387060 10.72674420 9.51026620 -0.06823141 -0.14403210 0.10178418 +C 9.10328920 8.62971740 9.70435060 0.10687306 -0.12018965 0.35219499 +C 10.04405660 8.86639140 10.72751960 -0.35295005 -0.18312404 -0.27273504 +C 10.08685100 10.48418660 8.49530860 0.01254617 0.04879829 -0.06344697 +C 9.14763740 9.45877140 8.58310040 -0.17009855 -0.15388921 -0.04869054 +C 11.96802900 10.09190060 11.76558060 0.15678573 0.14304798 0.19514303 +C 12.00908600 11.84096280 9.39007620 -0.02945337 0.06382947 -0.02982686 +C 8.07259780 7.53525840 9.84927680 0.19197057 0.24870908 -0.06108022 +H 7.65835040 11.24061940 10.24412800 -0.04563747 -0.07490981 -0.10375267 +H 8.93971040 11.58859100 10.96666280 0.50973216 -0.13840599 0.00840869 +H 10.02776200 8.22563300 11.61103260 0.01154371 -0.04316723 0.08604664 +H 10.09408080 11.11574800 7.60930360 0.02936354 0.12299157 -0.13383615 +H 8.43781200 9.29277060 7.76770940 0.02511258 0.03978511 -0.01947611 +H 11.82040840 9.36720320 12.57147960 -0.04976996 -0.11566355 0.09662488 +H 13.00782380 9.99436380 11.42119400 0.07757775 -0.01388211 -0.07740485 +H 11.89160800 11.09812880 12.21084420 -0.03632132 0.01152261 -0.03705342 +H 11.90544840 12.56795200 10.20725900 -0.00737266 0.08051215 0.09797311 +H 13.03996260 11.47000840 9.43355080 0.17955488 -0.06989549 0.01317436 +H 11.88807200 12.38349780 8.44571620 -0.02244027 0.03195331 -0.07463174 +H 8.51237360 6.62077400 10.25749880 0.09858045 -0.16358164 0.07132470 +H 7.27270500 7.84069980 10.53467460 -0.13101624 0.05567449 0.11110250 +H 7.61115040 7.29264640 8.88809800 -0.07706708 -0.04062921 -0.16079485 +O 7.99874760 11.80041700 10.96034340 -0.48198131 0.22027575 0.11542795 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2,4-trimethylbenzene perturbation=0.1 energy=-140.53794982 stress="0.00016438818703301856 -2.9887709868147893e-05 -9.066090973632562e-05 -2.9887709868147893e-05 0.00017619387047293508 -6.008780726804624e-05 -9.066090973632562e-05 -6.008780726804624e-05 9.922783040025746e-05" free_energy=-140.53794982 pbc="T T T" +C 10.75392500 10.54134020 9.38907980 0.29300711 0.26793407 0.16706826 +C 11.09464460 10.24699700 10.72932500 -0.22303781 -0.35333176 0.12375862 +C 9.18975300 8.65648300 9.35156840 -0.08296070 0.02367493 -0.20402568 +C 9.81815720 9.74603680 8.73364400 -0.10640735 -0.12696190 -0.03100501 +C 10.46174440 9.15322320 11.34931440 0.22460509 0.36185282 -0.16282579 +C 9.52609220 8.37608400 10.67372960 -0.02685307 -0.15233698 0.21840870 +C 11.38345720 11.71782940 8.69344440 0.01945433 -0.15300267 -0.06814009 +C 12.09833780 11.06801740 11.48037540 0.10747379 0.10809518 0.05253053 +C 8.19832940 7.81355980 8.59825200 -0.03302722 0.02406409 0.16365226 +H 7.62837360 11.18726720 10.28838300 -0.29324084 -0.46264132 -0.42262231 +H 8.90594580 11.50793160 11.02370060 0.27837703 -0.11968832 0.06036937 +H 9.56339420 9.99026380 7.70283840 -0.05558980 0.02234616 -0.16124797 +H 10.71445200 8.92256120 12.38282400 0.01089334 -0.05177436 0.14301943 +H 9.05165340 7.54003380 11.19220800 -0.03343163 -0.03158381 -0.01135391 +H 11.01279820 11.81676500 7.66913760 -0.04842840 0.00247856 -0.14696122 +H 11.16814020 12.65725060 9.21360520 -0.06221230 0.17297686 0.13307999 +H 12.47941360 11.63124680 8.64774660 0.05754937 -0.04247177 0.01731423 +H 13.08323080 11.05693460 10.99163600 0.08236097 -0.02308291 -0.06941340 +H 11.80496060 12.12607120 11.54157340 -0.05378337 0.09635639 -0.00994162 +H 12.23575500 10.70582620 12.50613120 -0.02969021 -0.06193603 0.05059628 +H 7.52236500 8.42652720 7.99451740 -0.12368112 0.12992804 -0.10613326 +H 8.70401080 7.12969020 7.91058580 0.14372293 -0.17508287 -0.16760726 +H 7.58920260 7.20417460 9.27667040 -0.04026592 -0.03793619 0.06129997 +O 8.01311060 11.85057960 10.86517120 -0.00483421 0.58212378 0.37017985 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2,4-trimethylbenzene perturbation=0.1 energy=-140.50003369 stress="0.00013353214447304462 -6.479941016001125e-06 -4.324508240883202e-05 -6.479941016001125e-06 0.00022312495723567611 1.6400538903681898e-05 -4.324508240883202e-05 1.6400538903681898e-05 0.00023212535070840052" free_energy=-140.50003369 pbc="T T T" +C 9.22723220 9.59270720 9.69530960 0.26272497 -0.13015317 0.12204066 +C 9.89640540 8.57403560 10.42190780 0.23348169 0.42771307 -0.22783988 +C 11.35713320 10.75012600 9.31484200 0.50711265 -0.05719361 0.10255250 +C 9.97342500 10.65592780 9.15765200 -0.10044583 -0.38943189 0.22028575 +C 11.29148920 8.67982840 10.56602020 -0.27054150 -0.21304994 0.08035071 +C 12.02063220 9.73819320 10.03027200 -0.86052221 0.12787843 -0.19791046 +C 7.74131120 9.53185040 9.49735000 0.07101569 -0.07940473 -0.01053164 +C 9.14051660 7.41958700 11.00866940 -0.11530440 0.20186494 -0.15537145 +C 12.12439860 11.91349700 8.75004080 0.06092179 0.08435394 -0.03647574 +H 7.49878760 12.21658740 11.13481160 -0.55984358 -0.16645648 -0.20609677 +H 8.97667380 11.82938400 11.02731300 0.01187090 -0.01779247 -0.01892795 +H 9.45429060 11.42238840 8.59086500 -0.15041168 0.21924835 -0.16991381 +H 11.81322480 7.89374560 11.11570700 0.05481983 -0.04122812 0.03944921 +H 13.08833740 9.77603720 10.16037360 0.54175526 0.04911967 0.05484240 +H 7.38023440 10.39071020 8.93027780 -0.09238965 0.21598915 -0.14622795 +H 7.44393920 8.62552560 8.95397080 -0.03813936 -0.12585554 -0.07736969 +H 7.20692320 9.50440020 10.45402920 -0.09857024 -0.00755671 0.19035130 +H 8.41292360 7.75745280 11.75781580 -0.10869801 0.04359881 0.12429254 +H 8.56682820 6.88125020 10.24184760 -0.05064540 -0.07746398 -0.08449056 +H 9.81166660 6.71208840 11.48764540 0.23168282 -0.25679669 0.17434763 +H 11.71751020 12.23982080 7.78556360 -0.06992038 0.01811933 -0.10834173 +H 12.08290280 12.78463960 9.42106980 -0.02564941 0.04340862 0.07423394 +H 13.18647940 11.67374300 8.60040860 -0.00212001 -0.05679550 0.02303892 +O 8.36956600 12.46374400 11.45468620 0.56781605 0.18788450 0.23371208 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2,4-trimethylbenzene perturbation=0.1 energy=-140.53128958 stress="0.00024202013995584579 2.094214805309435e-05 -2.274895883938241e-05 2.094214805309435e-05 0.00012507633515457175 -5.236495709075323e-05 -2.274895883938241e-05 -5.236495709075323e-05 0.00023568765459294365" free_energy=-140.53128958 pbc="T T T" +C 10.38756780 10.63114860 9.30973240 -0.03389573 0.19672526 0.13718754 +C 10.39323440 9.37493760 8.67208540 -0.00332956 -0.10786689 0.28109553 +C 10.40928720 9.54118560 11.51022660 -0.00142849 -0.28290349 0.43427174 +C 10.40071600 10.68474800 10.71664020 0.00902746 0.23905892 -0.45004666 +C 10.40593080 8.22523620 9.47774900 0.00478968 0.21029203 -0.22198830 +C 10.41307400 8.30173000 10.86666400 -0.00548580 -0.22448886 0.01844687 +C 10.36405240 11.90528820 8.50130100 0.32078747 -0.14820504 0.38314618 +C 10.39832280 9.26844040 7.18019920 0.01874648 0.09797706 -0.26632956 +C 10.38518460 9.63427120 13.01744660 -0.17439631 0.17796720 -0.26830741 +H 6.63146300 11.22643780 10.31060320 0.04164864 -0.00334237 0.02130168 +H 8.13518620 11.12527440 10.63259080 0.34163856 -0.23825677 -0.07847356 +H 10.41354020 11.66382820 11.19649140 0.00242964 0.13999854 0.06923678 +H 10.41389220 7.25294020 8.98865180 0.00477090 -0.18088344 -0.03765978 +H 10.42573900 7.37787720 11.45358540 -0.00404250 0.06348453 0.01102873 +H 10.33209100 12.78633940 9.15189680 -0.01626524 0.06178700 0.04939989 +H 11.25554580 11.98822920 7.86481780 0.09879037 0.00493292 -0.08654771 +H 9.50072360 11.94424100 7.84142640 -0.36784142 0.01232587 -0.27779634 +H 9.50511960 9.73121220 6.72791020 -0.01207253 0.00881327 0.02773692 +H 11.26620200 9.78435780 6.73460020 -0.01067825 -0.00054395 0.03383159 +H 10.43240140 8.22546860 6.85078980 -0.00516214 -0.14629399 -0.01656826 +H 10.96058420 10.49663740 13.36810100 0.10507260 0.12647182 0.07437835 +H 9.35440820 9.76880180 13.38266180 -0.02600569 -0.01418841 0.00639328 +H 10.78950540 8.73509540 13.48444860 0.09292414 -0.21651502 0.09034750 +O 7.34433660 11.65545740 10.81456140 -0.38002229 0.22365382 0.06591501 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=0.1 energy=-67.87020876 stress="0.00022584383350902033 3.7276920175116815e-05 -3.684046392496205e-05 3.7276920175116815e-05 0.00026563556381661065 3.333309780374496e-05 -3.684046392496205e-05 3.333309780374496e-05 0.00027522326457355334" free_energy=-67.87020876 pbc="T T T" +C 11.02884040 10.75352480 9.55530640 -0.08055607 0.14695544 -0.27574494 +C 11.09327200 9.94596720 10.83186120 -0.07713824 -0.11125572 0.25212308 +H 7.60244480 8.36162280 9.07596300 -0.29721838 0.06613308 0.07102326 +H 8.85227120 7.51267140 9.33186500 0.13634511 -0.20916153 0.16826276 +H 11.73404940 10.34566600 8.80690540 0.03330650 -0.03707239 -0.01348917 +H 11.30558840 11.80084760 9.74652860 0.02287604 0.02886880 0.04209047 +H 12.09265300 10.01463260 11.29067060 0.00525364 0.01664849 0.00063482 +H 10.90866520 8.87529860 10.59795140 0.00293034 -0.01831904 0.01497710 +H 9.40137200 9.88689520 8.83958200 -0.08086321 -0.21472298 -0.06228238 +H 9.38061500 10.70588760 11.27543460 -0.46893677 0.18518997 -0.31500179 +O 8.49776700 8.19782200 8.74772500 0.17338727 0.14238996 -0.24195114 +O 9.69044360 10.80120440 9.04289300 0.09367747 0.20649863 0.08977707 +O 10.14256500 10.41335180 11.79364220 0.53693631 -0.20215271 0.26958086 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=0.1 energy=-67.67696753 stress="8.905531896274691e-05 -2.0246425755359518e-05 -1.0473670494343543e-05 -2.0246425755359518e-05 0.00029846165135104187 -5.065608806566853e-08 -1.0473670494343543e-05 -5.065608806566853e-08 0.0002711642052191903" free_energy=-67.67696753 pbc="T T T" +C 10.27497740 9.88383360 10.73320060 -0.01938865 -0.22006662 0.28149622 +C 9.87039400 10.73750580 9.56380960 0.07785379 0.29372006 -0.40309360 +H 7.28320760 7.51903860 9.24381460 -0.81166473 -0.14088811 0.21450778 +H 8.65905480 6.87333120 9.10597420 -0.02336539 0.03758088 -0.03463966 +H 10.01109220 8.82924280 10.54615080 -0.03718579 -0.02437675 -0.02682373 +H 9.75248720 10.21315860 11.64309540 -0.03609919 0.02572662 0.02679091 +H 8.79315520 10.65541320 9.38349660 -0.16937634 -0.03182659 0.00085904 +H 10.37908980 10.38019600 8.63978340 -0.01506897 -0.00401694 0.07243691 +H 12.18250200 9.61152420 10.33021480 0.15409076 -0.13448328 -0.22590486 +H 11.04086740 12.15142680 10.17763540 0.43654052 0.03811634 0.20466785 +O 8.18364760 7.71470420 8.98627100 0.82568576 0.09911739 -0.19215931 +O 11.67124460 10.03309000 11.03614860 0.04403006 0.16967680 0.24974755 +O 10.15739600 12.12290200 9.78487620 -0.42605185 -0.10827980 -0.16788510 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=0.1 energy=-67.88412785 stress="0.0002542437111562676 -7.7006715987651e-05 6.855018265411953e-06 -7.7006715987651e-05 0.0002493696480232649 3.1170639585954946e-05 6.855018265411953e-06 3.1170639585954946e-05 0.00024008160836096507" free_energy=-67.88412785 pbc="T T T" +C 9.78925500 11.25572000 10.08513980 0.15303029 0.07509885 -0.27844313 +C 10.91466300 10.58968180 9.29308020 -0.14407446 0.07950102 0.02621096 +H 7.52398240 7.68957300 9.50847920 -0.35875769 -0.21638525 0.01309022 +H 9.05957500 7.49720140 9.51152320 -0.07758931 0.05277042 0.00066519 +H 8.99573800 11.60109400 9.39600340 -0.02743989 -0.00655424 -0.01785921 +H 10.18334900 12.13149220 10.61690060 0.02549880 0.08158809 0.09742641 +H 11.41075220 11.32159520 8.63555120 0.02420519 0.02496457 0.01886811 +H 10.48558360 9.79993380 8.64650440 -0.01120513 -0.07773515 -0.04205812 +H 8.83612200 9.63417140 10.63136840 -0.15507028 -0.24783470 -0.14945043 +H 11.40581520 9.76546380 10.95510840 -0.30672553 -0.19325402 0.52501908 +O 8.35777300 8.17363440 9.53020440 0.43005248 0.15909207 0.00855143 +O 9.28221380 10.37609980 11.08419400 0.06420802 0.11827114 0.27868537 +O 11.89703220 10.04558500 10.17158720 0.38386751 0.15047722 -0.48070588 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=0.1 energy=-67.68747065 stress="0.00023108581488046642 3.334698516155005e-05 1.3784572632805203e-05 3.334698516155005e-05 0.0002421335107276083 1.6034206008556435e-05 1.3784572632805203e-05 1.6034206008556435e-05 0.00016726392491371448" free_energy=-67.68747065 pbc="T T T" +C 10.91457300 9.80358120 10.03919820 -0.00442312 -0.05597099 -0.02805724 +C 10.55675280 11.11594820 9.38347540 -0.03317265 0.21401339 -0.14238565 +H 7.58334260 7.88502820 9.35637400 -0.11365043 0.08480111 0.03762590 +H 8.62436420 6.76664560 9.43239520 0.10602514 -0.42090283 0.22198145 +H 11.82227840 9.38038940 9.58377520 0.14662654 -0.07998291 -0.10243192 +H 10.09506160 9.08604960 9.91392880 -0.07914889 -0.07514651 -0.02492978 +H 10.34036980 10.96943180 8.31709820 0.01234984 -0.07118120 -0.12471276 +H 11.40704900 11.82385500 9.45398040 0.11922519 0.02968918 0.01531514 +H 11.89999160 10.45647100 11.61952240 0.11903707 0.07181772 0.00548679 +H 9.47824380 11.56883500 10.91905420 0.01519208 -0.03174759 0.31458881 +O 8.41614500 7.58126140 8.96205800 0.00753396 0.33453647 -0.26182028 +O 11.07456900 9.97116840 11.45471280 -0.10521282 -0.06080267 0.27648163 +O 9.39094180 11.69384900 9.96003960 -0.19038192 0.06087683 -0.18714209 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=0.1 energy=-67.68923328 stress="0.00019247096480912526 -5.2881317140737544e-05 -2.624033421421899e-05 -5.2881317140737544e-05 0.00032199300208388116 3.1756355285346084e-05 -2.624033421421899e-05 3.1756355285346084e-05 0.00028829056297761203" free_energy=-67.68923328 pbc="T T T" +C 10.38500260 9.99148440 9.53073500 0.16416812 0.14855144 0.38969072 +C 9.61401980 10.88167440 10.49919040 -0.09792443 -0.08132770 -0.40331619 +H 7.29440300 7.28794920 9.46943560 -0.31459183 -0.14863629 0.08055051 +H 8.82042140 7.20055860 9.46012560 0.11888289 -0.06320957 0.01961511 +H 9.80098800 9.79300580 8.62625140 -0.14508176 -0.03211580 -0.20642274 +H 10.61387180 9.03507240 10.02255580 -0.01433335 -0.05720384 0.00378952 +H 8.67076720 10.39148360 10.76896200 -0.11923358 -0.06531923 0.07181393 +H 9.35855720 11.83610220 9.99050220 0.00807852 0.03226357 -0.00027573 +H 11.53889320 11.31275920 8.62167460 -0.00136217 -0.01812891 0.02012922 +H 11.25301220 11.31468000 11.42156880 0.10684880 0.01671829 -0.01170333 +O 8.08347500 7.77584960 9.20008400 0.17468407 0.20465730 -0.10243533 +O 11.67289220 10.56443660 9.23189900 0.05684590 0.06027916 -0.08565526 +O 10.33710840 11.11941140 11.69378320 0.06301882 0.00347158 0.22421957 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=0.1 energy=-67.89129918 stress="0.00025102444685479213 -5.328672188299105e-05 1.7951060842242944e-05 -5.328672188299105e-05 0.00023322740149173948 -3.4941322494174794e-05 1.7951060842242944e-05 -3.4941322494174794e-05 0.0002613737927288572" free_energy=-67.89129918 pbc="T T T" +C 9.56292420 11.13080020 10.44155740 0.20329906 -0.44444947 -0.28713514 +C 10.70658940 10.26950820 10.96755260 -0.26434303 0.06330822 -0.05107397 +H 8.41323440 7.06790840 9.47685620 0.01538948 0.01959529 0.01748131 +H 9.37579140 8.24196260 9.79602640 0.57473021 0.10154769 0.08168619 +H 9.33500000 11.93645160 11.14000540 -0.09090591 0.35595420 0.26462539 +H 8.66945440 10.50701580 10.30742880 -0.08407729 -0.01275425 0.02935766 +H 10.42548020 9.80604280 11.92094560 -0.02379103 -0.05010113 0.12550383 +H 11.60684440 10.88110140 11.13266980 0.17575560 0.13256436 0.04030411 +H 10.48657500 12.37236160 9.21111120 0.11268323 0.13281142 0.02149304 +H 11.05257920 9.60823380 9.17308040 -0.00517785 0.03467719 -0.01119617 +O 8.44146640 8.02645500 9.63270520 -0.57931759 -0.14947820 -0.08932618 +O 9.87400360 11.62422920 9.12586480 -0.07295640 -0.04427773 -0.02915578 +O 11.00046280 9.20099640 10.06166480 0.03871152 -0.13939759 -0.11256430 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=0.1 energy=-68.03273674 stress="0.0002649591465066022 2.0933216453535208e-05 -5.361081848586166e-06 2.0933216453535208e-05 0.00021049642444014873 -3.093519113719925e-05 -5.361081848586166e-06 -3.093519113719925e-05 0.0003310956314760875" free_energy=-68.03273674 pbc="T T T" +C 10.72352940 10.80269580 10.80985780 -0.34154240 0.31547423 -0.09591550 +C 10.68020820 11.01248220 9.29611820 -0.40814457 -0.28901910 0.22816717 +H 8.85153260 8.83005520 10.36562640 0.05942759 0.15718288 0.19522830 +H 8.67819800 7.42839420 9.70673260 0.02173833 -0.20498166 -0.00447343 +H 10.90739820 11.77251300 11.30887840 0.02962402 -0.02649641 0.02561045 +H 11.52873020 10.11403620 11.06768800 0.18130081 -0.19056264 0.06765492 +H 11.54332120 11.61820600 9.01503320 0.29667982 0.21265753 -0.10507810 +H 9.76907920 11.59698280 9.03680980 0.03027478 0.01807905 0.02194647 +H 8.80315580 10.85988660 11.29585140 -0.32834892 0.36074649 -0.03683140 +H 9.95593860 9.26353700 8.72075560 -0.00906443 0.03415168 0.03972582 +O 8.54430520 8.37401060 9.54833680 -0.08697425 0.03930001 -0.20351035 +O 9.51289940 10.20898880 11.35585380 0.47742863 -0.35242929 -0.02286817 +O 10.75697540 9.81580220 8.54638360 0.07760061 -0.07410278 -0.10965618 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=0.1 energy=-67.84731567 stress="0.0002089370520416472 -3.939147481036568e-06 1.4585795159294839e-05 -3.939147481036568e-06 0.00025117101621359526 2.8257115609010894e-05 1.4585795159294839e-05 2.8257115609010894e-05 0.00016803479498132495" free_energy=-67.84731567 pbc="T T T" +C 10.07658240 11.54053560 10.37928240 0.01099245 -0.31181022 0.53262785 +C 9.48712180 10.14855720 10.27434560 0.09493192 0.01710339 0.10412131 +H 8.23477780 6.80312980 9.47237440 -0.09388485 -0.45431379 0.53758670 +H 9.18112740 7.87899580 8.92194920 0.20629865 0.13830111 0.04340209 +H 9.40791420 12.18920560 10.96188120 -0.12300006 0.15354594 0.08665019 +H 10.20412600 11.96866240 9.39245200 0.08237107 0.21132132 -0.50119776 +H 8.51160860 10.16930780 9.78303560 -0.25247536 0.03548536 -0.11287025 +H 9.34685960 9.71158140 11.28257740 -0.01522369 0.05022883 0.07771940 +H 11.30930740 11.35181940 11.91543780 -0.03842493 -0.02067265 0.10433811 +H 11.23565680 9.42968580 9.77954680 0.07722647 0.02052255 0.04319206 +O 8.36015940 7.38735160 8.72395040 -0.10520332 0.29990550 -0.58982379 +O 11.39358100 11.49044380 10.95742440 0.11444449 0.02468725 -0.15672011 +O 10.31575860 9.29776800 9.48455600 0.04194715 -0.16430459 -0.16902581 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=0.1 energy=-67.69772141 stress="0.0002463654161941944 -1.6514845901813326e-06 3.1042576301710074e-05 -1.6514845901813326e-06 0.00021249431278681658 -6.61427701691751e-06 3.1042576301710074e-05 -6.61427701691751e-06 0.0002546023233046043" free_energy=-67.69772141 pbc="T T T" +C 10.70705660 9.96543880 10.84905460 -0.05214239 -0.18269758 -0.23341881 +C 9.54648880 10.60805260 10.11801740 -0.02482337 0.07079304 -0.04517598 +H 7.56373960 7.52481460 9.20230220 -0.07328447 0.04057435 -0.01612828 +H 8.76012900 6.61628160 9.47714140 0.16128979 -0.57718115 0.15497402 +H 10.54574120 8.87579500 10.93061700 -0.03354983 -0.01616188 0.01810233 +H 10.79972940 10.38650960 11.85117620 0.03363266 0.11516505 0.28504668 +H 8.61185600 10.41015760 10.65340420 -0.18127868 -0.04384532 0.12292875 +H 9.44294980 10.16057280 9.11286680 0.02978251 -0.07358588 -0.09849508 +H 11.96735140 9.78145720 9.35327360 0.00450357 -0.13841796 -0.23607297 +H 10.61538340 12.19404240 9.79563180 0.06373290 0.01789617 -0.01821112 +O 8.53488860 7.51392400 9.21841160 -0.05867629 0.54055083 -0.14230302 +O 11.95300180 10.25913000 10.19623680 0.13755491 0.16851669 0.18634048 +O 9.68400760 12.02571360 10.03224240 -0.00674129 0.07839365 0.02241299 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=0.1 energy=-67.64090052 stress="0.00020637078066643077 2.446968673180629e-05 -1.3094611247993564e-05 2.446968673180629e-05 0.00026463829548847704 -2.204426749303369e-05 -1.3094611247993564e-05 -2.204426749303369e-05 0.00023619091995678184" free_energy=-67.64090052 pbc="T T T" +C 10.10051060 9.85333500 10.60698500 -0.00984526 0.03533401 0.13945973 +C 11.18229560 10.32520180 9.65421100 -0.08427843 0.12044643 0.08638637 +H 7.43371660 7.51493720 9.28615620 -0.45924293 -0.02043421 0.25993301 +H 8.91239580 7.13697220 9.41346540 0.06909177 -0.08446546 0.08860840 +H 10.37327020 8.87404280 11.04322540 0.02623142 -0.04531652 0.01580791 +H 9.15278760 9.73796380 10.06745700 -0.07246649 0.00330302 -0.04270289 +H 11.29760000 9.60218340 8.84071500 0.03860677 -0.16243052 -0.17605415 +H 12.15106920 10.39040080 10.18811160 0.09597061 0.01135996 0.05804870 +H 10.60636240 10.84860860 12.23069320 0.45605299 0.00845803 0.34881252 +H 10.48223080 12.12612520 9.76593280 -0.12212220 0.18922353 0.23069399 +O 8.26835520 7.53494560 8.80737080 0.38776476 0.08788410 -0.36211163 +O 9.84508240 10.82508960 11.64103840 -0.43738458 -0.03076044 -0.40507463 +O 10.84813260 11.57374080 9.05688500 0.11162157 -0.11260195 -0.24180735 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=0.1 energy=-92.84015094 stress="0.00026383748490158975 -9.219464201533804e-06 -5.04451812307958e-05 -9.219464201533804e-06 0.00027269522244173294 1.748626814065667e-05 -5.04451812307958e-05 1.748626814065667e-05 0.00032100425965721343" free_energy=-92.84015094 pbc="T T T" +C 11.04559920 11.22642800 9.48300980 -0.04278048 -0.00269220 0.07894463 +C 9.91230960 11.14061100 10.49305680 0.06313477 0.10197428 -0.11971014 +C 11.41187360 8.91187780 9.68003460 0.01835060 0.14019365 0.01681947 +C 10.27448680 8.81389560 10.68347400 0.12237989 -0.10853579 -0.11030347 +H 6.12017740 9.29524860 9.89582220 -0.15595453 -0.09495999 0.14631835 +H 7.60138120 9.69347700 9.73623480 0.37610167 -0.01104290 0.16809819 +H 11.57022080 12.18677420 9.56807520 0.03234972 0.07668691 -0.00766497 +H 10.64533980 11.12433780 8.45690260 -0.04580347 -0.00840362 -0.06305249 +H 11.03218900 8.71758000 8.66102200 -0.05692602 -0.01856011 -0.11209069 +H 12.20561160 8.18675360 9.90618800 0.01928464 -0.03504271 0.03467075 +H 10.29535960 11.33574260 11.51030540 0.03937633 0.03226261 0.08466007 +H 9.11343340 11.85734240 10.25965820 -0.02674736 0.05012829 -0.00028766 +H 9.75059900 7.85145480 10.59120320 -0.05891138 0.01624801 -0.01427666 +H 10.67490740 8.90534020 11.70579820 0.04405597 0.03033955 0.18161949 +O 6.73032220 9.75362160 9.30258860 -0.20339752 0.13128665 -0.31362564 +O 9.30767440 9.84490000 10.45563620 -0.20036247 -0.18474674 -0.01355013 +O 12.01970860 10.20992000 9.73046300 0.07584966 -0.11513589 0.04343089 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=0.1 energy=-92.86854129 stress="0.00022184603456672783 -5.994701130518456e-06 -1.58327488185003e-05 -5.994701130518456e-06 0.0003026127604819934 -1.3912192769902139e-05 -1.58327488185003e-05 -1.3912192769902139e-05 0.00029211286940781204" free_energy=-92.86854129 pbc="T T T" +C 11.22097360 10.76309460 9.24010800 0.14732730 -0.14575903 -0.41042742 +C 10.79985200 11.02154120 10.65987060 -0.10871802 0.01467458 0.49547127 +C 10.34519260 8.58832440 9.36006580 0.00335636 -0.04179012 0.05861508 +C 9.91681300 8.82753440 10.79908840 0.33191349 0.22307628 -0.12332775 +H 6.50998920 10.81102980 10.12952080 -0.21517932 0.09746920 0.13289124 +H 8.02494760 10.52334580 10.16388360 0.46691653 0.03050638 0.31724928 +H 12.14978900 11.30324380 8.99919840 -0.01822330 -0.00122200 0.02582605 +H 10.42889040 11.09357320 8.54153620 -0.06295173 0.02427933 -0.02657118 +H 9.51245800 8.83641380 8.68006920 -0.11825484 0.03170633 -0.07948580 +H 10.62722780 7.53806000 9.20851860 0.01778646 -0.06919814 -0.00350243 +H 11.62431720 10.78133660 11.35961560 0.01877743 -0.00474330 -0.02977225 +H 10.50577820 12.06968880 10.81171680 -0.00922267 0.03663584 -0.02806637 +H 8.99314420 8.29865020 11.02891240 -0.28752486 -0.15544222 0.07359002 +H 10.71315740 8.50431560 11.49278760 0.04576636 -0.03975590 0.05336830 +O 7.23496320 10.45572260 9.59915960 -0.25502337 -0.13170499 -0.46998934 +O 9.64999580 10.22792240 11.01808660 -0.01341424 0.02080526 -0.03209539 +O 11.49632220 9.37037020 9.02902380 0.05666842 0.11046251 0.04622670 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=0.1 energy=-92.82542883 stress="0.0003117645230340388 -4.1114718030967284e-05 -2.2873258493624376e-05 -4.1114718030967284e-05 0.0002838848626894157 -7.092988283854504e-06 -2.2873258493624376e-05 -7.092988283854504e-06 0.00019431491257471234" free_energy=-92.82542883 pbc="T T T" +C 10.59232980 11.02803980 9.20169780 -0.01587169 -0.39650038 -0.04147993 +C 11.59150760 9.87576960 9.15984400 -0.03927233 0.33993438 -0.16719762 +C 9.67155480 10.12399960 11.18106140 -0.09686245 0.16920995 -0.01366018 +C 10.67085940 8.98751240 11.12136720 -0.09180228 0.03869955 -0.17091522 +H 6.62087760 9.01640840 8.94087620 -0.00728782 -0.45093242 -0.30188577 +H 7.62210160 10.10441500 9.39650300 0.07230617 0.01309240 -0.01583285 +H 10.30466000 11.33933060 8.19303140 -0.02988377 0.06836521 -0.17142213 +H 11.02495800 11.88345440 9.73778500 0.09842794 0.21196436 0.14115821 +H 10.07189600 10.95637180 11.79203320 0.01638539 -0.01004833 0.00555335 +H 8.70850700 9.80149720 11.60369340 0.01161097 -0.03031437 -0.01116267 +H 11.19216920 9.05943240 8.53647620 -0.11403303 -0.16173302 -0.13052180 +H 12.54589620 10.20908280 8.72890220 0.05940957 0.01734770 -0.00724230 +H 10.94917520 8.66449620 12.12612300 0.11031623 -0.07419752 0.24603493 +H 10.22332460 8.12993780 10.58447840 -0.02214348 -0.07353504 -0.05646217 +O 6.68287960 9.82607840 9.45412940 -0.03155487 0.44948305 0.29713825 +O 11.87398640 9.39805360 10.46567460 0.13217991 -0.09783911 0.30116142 +O 9.38464820 10.61249440 9.85602980 -0.05192447 -0.01299640 0.09673646 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=0.1 energy=-92.8299319 stress="0.0002808274282365562 8.505292002822864e-06 6.139235757346535e-06 8.505292002822864e-06 0.00028404746024365406 5.488015419679254e-05 6.139235757346535e-06 5.488015419679254e-05 0.00026659496490887756" free_energy=-92.8299319 pbc="T T T" +C 11.28514560 11.19081380 10.46339280 -0.11076894 0.08297791 -0.10726010 +C 9.85368240 11.13246060 9.94948480 0.24392571 -0.58806029 0.35136621 +C 11.39455680 8.84823320 10.47859100 0.43280987 0.06459491 0.16048547 +C 9.97909500 8.76475900 9.97297360 -0.22477526 -0.01589071 -0.14990235 +H 6.32736300 9.39210620 8.73096680 -0.07370905 -0.06652057 -0.08614003 +H 7.75261600 9.90192520 9.05229680 0.36891775 -0.03049052 -0.07925828 +H 11.42428680 12.06412300 11.11427460 0.01364774 0.06489483 0.03349763 +H 11.98548360 11.26396520 9.61094580 0.06768792 0.02871727 -0.09716794 +H 12.10920020 8.82999360 9.62921220 -0.04509068 0.00039833 -0.00724495 +H 11.62640220 8.00202200 11.14553400 -0.03472923 0.05049704 -0.01983726 +H 9.15009380 11.14620960 10.79799140 -0.10080799 0.02799565 0.09891938 +H 9.63284340 11.96064280 9.28760180 -0.10771215 0.37074432 -0.35695312 +H 9.84227680 7.89615980 9.31265060 0.01752206 -0.03180238 -0.01126190 +H 9.26980500 8.68796320 10.81066300 -0.10024739 -0.04704484 0.20442182 +O 6.81519460 9.99650680 9.30979920 -0.29394296 0.10163552 0.16204552 +O 9.64205740 9.92024840 9.18711940 -0.00449177 0.23418858 -0.14674534 +O 11.60268820 10.04378260 11.24764200 -0.04823563 -0.24683506 0.05103527 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=0.1 energy=-92.84091166 stress="0.00027247004751699845 -4.5338946441328575e-06 -1.4977481064489641e-05 -4.5338946441328575e-06 0.0002608184482128726 -2.4579275149038553e-05 -1.4977481064489641e-05 -2.4579275149038553e-05 0.00021699733692681283" free_energy=-92.84091166 pbc="T T T" +C 10.75761660 11.59745360 9.78786820 0.07995447 -0.16993405 0.31990829 +C 9.42157160 10.94258320 10.04577700 -0.23224451 -0.22367024 0.04983199 +C 11.83627480 9.52797420 10.05702840 -0.03875554 0.03278012 0.40337856 +C 10.50342700 8.86116040 10.32010620 -0.13931282 -0.23482917 -0.15844781 +H 6.47504380 8.11898760 9.44102180 -0.14080861 -0.21216033 -0.19950996 +H 7.72564480 8.93017500 9.84057040 0.14300621 0.05091420 -0.00476558 +H 10.76641360 12.62071240 10.17177860 0.01810105 0.21617539 0.08067263 +H 10.96314760 11.61713620 8.71203660 0.08168180 0.00782992 -0.39051228 +H 12.08282840 9.46087480 8.99173140 0.09666138 -0.01828401 -0.39064200 +H 12.63077220 9.04738780 10.64226640 0.07941184 -0.05803776 0.02220425 +H 9.16002500 10.98939960 11.12013240 0.05023265 0.02505045 0.02032104 +H 8.61278580 11.41361520 9.47203300 -0.01848940 0.03782580 -0.06027266 +H 10.48658980 7.82723420 9.93998520 0.03531982 0.03493030 0.00528925 +H 10.27839860 8.84341600 11.39722520 0.02728688 0.01782241 0.22127990 +O 6.78357280 8.77811420 10.07503340 -0.00306974 0.15977208 0.19904617 +O 9.45191440 9.55689540 9.63221060 -0.05249698 0.18494463 -0.08051102 +O 11.80625940 10.89511440 10.47110240 0.01352151 0.14887028 -0.03727078 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=0.1 energy=-92.62108569 stress="0.0002141926274199694 -1.4690664995627928e-05 7.871346914114203e-05 -1.4690664995627928e-05 0.00025119214372198637 -3.436345237175489e-05 7.871346914114203e-05 -3.436345237175489e-05 0.00029664408020302075" free_energy=-92.62108569 pbc="T T T" +C 10.03123420 9.83424300 11.18906060 -0.03441969 -0.28424090 -0.38604461 +C 9.41236520 10.39089100 9.91279500 0.45735556 -0.23338414 -0.01825264 +C 12.14282880 9.84658980 10.16788040 0.12788263 0.14915367 -0.01466561 +C 11.53002780 10.38991020 8.89485320 -0.06945835 0.21660356 -0.10178253 +H 5.58688000 8.75096580 9.92982180 -0.00366278 0.00468776 0.00580369 +H 7.00133460 9.20634200 9.55092320 0.47168851 -0.17450827 -0.35807970 +H 9.32719320 9.16440800 11.70042200 -0.01115725 -0.05248466 0.03830391 +H 10.29463140 10.65893160 11.85882200 0.11540848 0.30782221 0.26515808 +H 12.48963080 10.68681740 10.80066380 0.04392796 0.05715591 0.03014313 +H 12.99575960 9.19380040 9.94656100 0.11153264 -0.06788303 -0.03031114 +H 9.07693760 9.54492680 9.27752960 -0.03319263 -0.07831976 -0.05153584 +H 8.56561380 11.03539260 10.13153000 -0.31844430 0.27404359 0.08497309 +H 12.22332060 11.05841620 8.36472540 0.05051188 0.01748062 0.01395110 +H 11.26000540 9.55809780 8.22188240 -0.03723228 -0.15637147 -0.09040116 +O 6.23300700 9.46456740 10.06739520 -0.49214015 0.14395679 0.34539635 +O 10.36197680 11.17191120 9.17998160 -0.03254244 0.01718805 0.05070903 +O 11.20323180 9.05802700 10.88516420 -0.34605780 -0.14089991 0.21663486 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=0.1 energy=-92.82177559 stress="0.00030535081691288155 -6.163415363700207e-05 -1.278754148201836e-05 -6.163415363700207e-05 0.0001918852179021885 5.549660308711952e-05 -1.278754148201836e-05 5.549660308711952e-05 0.00025345158250857433" free_energy=-92.82177559 pbc="T T T" +C 9.54385360 10.41459140 9.15363560 0.24006137 -0.35740584 -0.05472433 +C 10.86982560 10.00059740 8.53318080 -0.02049768 0.53992577 0.24931523 +C 10.48253100 10.13527160 11.30424180 -0.29998132 0.07972199 0.07426622 +C 11.80380640 9.75258140 10.66993860 0.02732627 -0.15638626 0.14923976 +H 6.22902000 8.74602460 10.40254080 -0.28735319 -0.70408603 0.11724447 +H 7.50564800 9.58946360 10.55922840 0.23143224 0.00958581 0.06612360 +H 8.69664440 10.07998240 8.55009700 -0.18398910 -0.02667343 -0.14231591 +H 9.49640520 11.50425300 9.27485680 0.01457649 0.28349088 0.01352994 +H 10.44924960 11.22568180 11.50140220 0.02850444 -0.02291076 -0.01735673 +H 10.31308260 9.60055320 12.25194700 0.03262642 -0.01428851 -0.04935411 +H 10.88130520 8.92067380 8.35509240 -0.00426293 -0.40622718 -0.05697812 +H 11.03512420 10.52554420 7.58532920 0.04331635 0.04923783 -0.10861310 +H 12.64619620 10.09150760 11.28692140 0.06131378 0.02660622 0.07134389 +H 11.85875920 8.65001800 10.57156700 0.00882616 -0.04981401 -0.00946759 +O 6.57417460 9.62739560 10.26374520 0.05832601 0.68703086 -0.16711863 +O 11.95979300 10.36516440 9.39756120 -0.01000605 0.07611528 -0.32297397 +O 9.38828560 9.78035420 10.43405920 0.05978076 -0.01392261 0.18783937 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=0.1 energy=-92.64709761 stress="0.00021190189370662424 -2.066173577259579e-05 -7.939099119826577e-05 -2.066173577259579e-05 0.00027824125268873727 -2.627069915611641e-06 -7.939099119826577e-05 -2.627069915611641e-06 0.000300374124645322" free_energy=-92.64709761 pbc="T T T" +C 11.72736020 10.22966220 11.02096680 -0.19649893 -0.09519598 -0.15107009 +C 12.01767040 9.54245580 9.69406880 -0.18601485 0.22093781 0.00552838 +C 9.53077540 10.65792440 10.31266580 -0.04693495 -0.00534791 0.22336934 +C 9.81896500 9.98672400 8.99294040 0.24043023 -0.10121770 -0.15117635 +H 5.57142320 8.94742020 9.80483180 -0.07374942 -0.01604881 -0.03309082 +H 6.95738520 9.13868820 10.41891720 0.30165605 -0.16603570 0.32812321 +H 12.61700120 10.73489300 11.40254500 0.19961014 0.16096243 0.09283967 +H 11.39868900 9.47747120 11.76353200 -0.03486052 -0.05507254 0.05082285 +H 9.11968860 9.91705340 11.03033960 -0.04565901 -0.05876038 0.01297009 +H 8.80874260 11.47305980 10.19995280 -0.11957584 0.10855293 -0.04609295 +H 12.44191460 10.27701320 8.98071600 0.02240255 0.02249973 -0.01950440 +H 12.72704000 8.72165180 9.82284980 0.16522564 -0.19227881 0.03521422 +H 8.92945160 9.49167860 8.59643900 -0.19988084 -0.11178379 -0.06585957 +H 10.16331860 10.74001780 8.25900680 0.02452877 0.05806596 -0.04032904 +O 6.36157640 9.51063540 9.75838820 -0.21175846 0.17537715 -0.28600115 +O 10.82509480 8.97264960 9.14746540 -0.07114473 -0.01891876 -0.01280222 +O 10.71273120 11.23114400 10.86780940 0.23222418 0.07426436 0.05705883 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=0.1 energy=-92.83270094 stress="0.0002541580464435148 -3.502271801468544e-05 -1.876571509637148e-05 -3.502271801468544e-05 0.00027313021193724315 5.354452117592653e-05 -1.876571509637148e-05 5.354452117592653e-05 0.0002574150032186015" free_energy=-92.83270094 pbc="T T T" +C 10.11321580 11.05027180 9.24180520 -0.18950801 0.26196876 0.14557219 +C 10.94916400 9.90874340 8.70826840 -0.18247104 -0.15227855 0.28890427 +C 10.28026420 10.14934920 11.41733740 -0.04099792 0.16631824 0.11429714 +C 11.11429900 9.00583120 10.87907800 -0.09742872 0.17030101 -0.29417673 +H 6.54579040 8.93525160 9.90445480 -0.25850171 -0.46507946 0.30523609 +H 7.71064460 9.93995340 9.88732800 0.22385595 0.08108549 0.11303210 +H 9.36069700 11.37975780 8.50877680 0.02187715 -0.04056399 0.01925658 +H 10.75655300 11.91253480 9.50841940 0.00975478 -0.03904567 -0.02839612 +H 10.93619280 10.97745180 11.74720860 0.05375393 0.00205221 0.02523055 +H 9.65805920 9.83515160 12.26552920 -0.03138664 -0.05992671 0.06585509 +H 10.28658300 9.09532960 8.36295700 -0.07619330 -0.09343327 -0.05278356 +H 11.56990540 10.23925880 7.87785800 0.21898010 0.10770000 -0.29451921 +H 11.85290420 8.68307380 11.61431960 0.21423829 -0.08484508 0.17376831 +H 10.45850320 8.15494100 10.62874220 -0.09898081 -0.15739664 -0.03975013 +O 6.90833020 9.66563400 9.39885660 0.07357782 0.36810024 -0.42848198 +O 11.83997240 9.41626140 9.71341940 0.14749225 -0.05738508 0.11106623 +O 9.37929380 10.64660560 10.41952460 0.01193788 -0.00757149 -0.22411082 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=0.1 energy=-94.56636827 stress="8.061400866997348e-05 -3.962384619512231e-05 -1.650520901172296e-05 -3.962384619512231e-05 0.00023206614999434153 1.34335189520199e-05 -1.650520901172296e-05 1.34335189520199e-05 0.00026422362834668074" free_energy=-94.56636827 pbc="T T T" +C 10.57427540 10.20109100 9.64096260 -0.02562024 -0.01096319 0.14742719 +C 10.29636580 10.91078520 8.31793140 -0.00356231 -0.02827330 -0.02465196 +C 9.74185120 10.76385880 10.78727920 0.06069244 -0.23030345 -0.01450525 +C 11.20518300 10.43946240 7.18341760 -0.44119141 -0.07801731 0.02111353 +H 7.57758040 7.63598220 11.53130740 -0.62306911 -0.11891710 0.35271769 +H 8.89054000 8.44005380 11.54236580 0.07537212 0.07017384 0.02940898 +H 10.35944760 9.12593040 9.54487700 -0.04458536 -0.06185953 -0.02605714 +H 11.64475560 10.28993280 9.89325400 0.09909811 0.01947728 0.00955303 +H 10.41127920 11.99708400 8.45313700 0.02449698 0.12455541 0.00578626 +H 9.23952140 10.74927260 8.04761240 -0.01076395 -0.01388873 -0.03786430 +H 10.01617760 11.80875860 10.99234020 0.04067472 0.17117550 0.04916968 +H 8.67657820 10.73780480 10.52599540 -0.10342805 0.00619439 -0.00986032 +H 12.24945220 10.64979240 7.39941680 0.43503703 0.09638596 0.09931309 +H 11.11003620 9.35727040 7.02640920 -0.01418101 -0.11260523 -0.00830211 +H 10.94836480 10.93326740 6.24004740 -0.00768973 0.07460298 -0.13490162 +H 10.76628340 9.89157840 12.23702240 0.63076922 -0.05777466 0.14622018 +O 8.39531860 7.75002860 11.04623640 0.55736145 0.03733459 -0.38317941 +O 9.83825180 9.98305980 12.00361000 -0.64941090 0.11270256 -0.22138752 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=0.1 energy=-94.31647486 stress="0.0001148249684907648 3.0756415591306575e-05 -1.1212515378629098e-05 3.0756415591306575e-05 0.00020012586367656478 -2.1401903856816036e-05 -1.1212515378629098e-05 -2.1401903856816036e-05 0.0002805324545152669" free_energy=-94.31647486 pbc="T T T" +C 10.65262300 10.85386560 9.60808500 -0.47993935 -0.44204717 -0.01766978 +C 10.69636340 9.73339600 8.55933860 0.23793667 0.23714718 0.05846498 +C 10.31470800 10.32784500 11.00041560 -0.01110182 0.12308648 0.07750733 +C 11.04948460 10.24281540 7.16432400 -0.02733357 -0.06140417 0.10089447 +H 6.75900320 7.67710160 11.37562520 -0.28104060 -0.08618254 0.07172332 +H 8.02047000 7.25187440 10.62037040 0.18638025 -0.35503769 -0.26584786 +H 11.60394100 11.38255180 9.64366160 0.38856872 0.19905606 0.00209426 +H 9.88700400 11.58847880 9.31163120 -0.06396381 0.12020928 -0.04226429 +H 9.72853220 9.21773580 8.53094680 -0.19741257 -0.08172196 0.02099883 +H 11.43769640 8.98103240 8.87143220 0.05540101 -0.08469310 0.02835550 +H 9.36033920 9.77085900 10.99230820 0.00053583 0.00225160 -0.04073547 +H 11.09483400 9.62754640 11.33545240 0.04446806 -0.01292069 0.03793651 +H 10.31515460 10.97416360 6.81341200 -0.16441050 0.15884037 -0.06570820 +H 12.02816460 10.73344040 7.15405560 0.18765938 0.09152047 0.03020430 +H 11.08254340 9.43202180 6.43112560 -0.00383339 -0.18097621 -0.13996180 +H 9.51480980 11.92038060 11.83073180 -0.40988445 0.27935551 -0.11070132 +O 7.65940080 7.95915560 11.16567680 0.08733081 0.44061548 0.18882916 +O 10.28177140 11.36363340 12.00136740 0.45063933 -0.34709890 0.06588008 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=0.1 energy=-94.34229315 stress="0.00011630799474963855 -2.648440218707753e-05 2.4157873418895415e-05 -2.648440218707753e-05 0.0002944729275630184 -1.931253995239924e-06 2.4157873418895415e-05 -1.931253995239924e-06 0.00025435762493932406" free_energy=-94.34229315 pbc="T T T" +C 10.65255380 10.68596440 9.42686620 -0.20453470 -0.08950849 0.12604765 +C 10.06119420 11.33461360 10.68595460 0.44461515 0.21000912 -0.17117079 +C 10.65207920 9.16382740 9.50456640 0.17472531 0.09113065 -0.09414805 +C 10.04881720 12.86407180 10.60816200 -0.03858706 -0.14383843 0.09425614 +H 6.85703680 7.94029360 11.46668900 -0.50165969 -0.07755373 0.13150544 +H 8.10952620 7.31950860 10.84991480 0.07085153 -0.09741091 -0.04362801 +H 10.07306320 10.98891160 8.54067560 -0.01820802 0.04406708 -0.06330019 +H 11.68406340 11.04036580 9.26821040 0.10852228 0.07180281 0.01302545 +H 10.64963160 11.01890280 11.56288880 0.01414532 -0.03039925 0.05533644 +H 9.04974440 10.95530180 10.84681880 -0.30720557 -0.11200434 0.03680684 +H 11.20686200 8.83100620 10.39905320 0.06392364 -0.03635010 0.12258958 +H 9.62803960 8.79683880 9.60133860 -0.24239868 -0.06033911 0.03100619 +H 11.06072760 13.26923820 10.46864680 0.08042877 0.00232219 -0.00500630 +H 9.43713020 13.21013240 9.76691160 -0.08622158 0.04977985 -0.14044528 +H 9.63383920 13.31005560 11.52201420 -0.01641694 0.02548905 0.06392772 +H 12.08393400 8.83399500 8.20106700 0.19070004 0.05897791 -0.03647081 +O 7.77092540 8.14129780 11.24017300 0.42019849 0.17807939 -0.08750471 +O 11.17179620 8.53015200 8.32693460 -0.15287831 -0.08425367 -0.03282732 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=0.1 energy=-94.31538364 stress="0.00017325471885952013 7.098701137157426e-05 6.838342825480331e-05 7.098701137157426e-05 0.0002242416131503696 -2.3533578951597197e-05 6.838342825480331e-05 -2.3533578951597197e-05 0.00018474185439817898" free_energy=-94.31538364 pbc="T T T" +C 10.48740300 10.13713800 9.69680040 0.09418842 0.03553981 0.13917174 +C 9.29671220 10.83398520 9.04241780 0.09212766 -0.32235960 -0.44035946 +C 11.51418500 11.12065180 10.25571400 -0.09093707 -0.16640068 0.08430684 +C 8.29498640 9.85331160 8.41638080 0.42209402 -0.07062586 0.31460868 +H 7.00704160 7.85754040 11.58932980 -0.75003042 -0.04392789 0.07365756 +H 8.23190960 7.27909260 10.89356900 0.11007599 -0.16835034 -0.14939440 +H 10.14052380 9.48368880 10.51123540 -0.03518679 -0.05008638 0.05980985 +H 10.98780080 9.48696320 8.95977560 0.02928059 -0.06260725 -0.11035641 +H 9.66567360 11.52185260 8.26343000 0.00437112 0.06610856 -0.03333227 +H 8.78771720 11.44992940 9.78250180 -0.21141337 0.26039853 0.30477947 +H 11.84646500 11.80420320 9.45954620 0.08384715 0.15319347 -0.17166561 +H 11.05186340 11.73975820 11.04011580 0.03774118 -0.01140385 0.04973795 +H 8.78581440 9.21416220 7.66878760 0.03230779 -0.01813597 -0.08241153 +H 7.87962980 9.19543740 9.19192100 -0.06543662 -0.03606170 0.04510929 +H 7.47246440 10.37195100 7.92980000 -0.30551856 0.19483284 -0.17912962 +H 13.09131980 9.95013080 10.21606660 0.21758847 -0.28653425 -0.37620649 +O 7.96081000 7.94131100 11.54541160 0.64322543 0.21229912 0.08475684 +O 12.64247220 10.48681240 10.87793660 -0.30832497 0.31412143 0.38691755 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=0.1 energy=-94.34433328 stress="0.00013136848788550243 5.943932695288523e-06 7.25992431108629e-05 5.943932695288523e-06 0.00021947208281220728 -3.9575374635250705e-05 7.25992431108629e-05 -3.9575374635250705e-05 0.00026930675706936393" free_energy=-94.34433328 pbc="T T T" +C 10.59526460 10.80686080 9.70484460 -0.18653326 -0.07241461 -0.11939175 +C 9.87654140 10.18526300 8.50162980 -0.00496652 0.21865584 0.08681369 +C 10.98294080 9.77983640 10.75921620 0.24346410 0.28978279 -0.04495081 +C 9.50046740 11.22090340 7.44072320 -0.19897998 -0.21548554 0.10821978 +H 6.92047720 7.92209660 11.43682020 -0.47231083 -0.15938766 0.17369594 +H 8.14440380 7.41967820 10.66028420 0.02961295 -0.09774341 -0.04449875 +H 11.49268980 11.34251200 9.36743600 0.16654171 0.04801055 -0.01967585 +H 9.93619760 11.56471680 10.15913640 -0.07201205 0.06727001 0.07911436 +H 8.97502160 9.66000740 8.85257080 -0.08928699 -0.02249413 0.01706154 +H 10.52228380 9.42216180 8.05177080 0.15912384 -0.19002952 -0.10058299 +H 10.09460480 9.23945140 11.10324720 -0.24661746 -0.15179193 0.12531397 +H 11.67775540 9.05157180 10.32624500 0.11309123 -0.16952257 -0.07060318 +H 8.82607080 11.97875660 7.86070020 -0.06312139 0.09520804 0.03037318 +H 10.38460960 11.73905700 7.06006460 0.20680067 0.10771602 -0.09098937 +H 8.98435320 10.75686480 6.58748640 0.00935098 -0.00548058 -0.02612504 +H 11.08244660 10.92684620 12.34966140 -0.12261954 0.12742994 0.10813400 +O 7.78652780 8.19631260 11.11908300 0.43682929 0.25706342 -0.14457604 +O 11.69773160 10.35463520 11.86639240 0.09163326 -0.12678668 -0.06733270 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=0.1 energy=-94.32034376 stress="0.00017245803391016502 3.4802754750071066e-05 3.901081765179631e-05 3.4802754750071066e-05 0.00017102709928645593 -2.793284424388475e-05 3.901081765179631e-05 -2.793284424388475e-05 0.00022183342671829357" free_energy=-94.32034376 pbc="T T T" +C 10.34098620 10.49176940 9.50213320 -0.14626295 -0.17201761 -0.03516549 +C 11.04099620 9.16090680 9.77031960 0.06873000 -0.04902379 0.01724815 +C 11.21522000 11.69694600 9.79300280 -0.15939655 0.05746814 0.16357141 +C 10.15544720 7.94781000 9.49888720 -0.12300797 0.11563425 -0.00527855 +H 6.19620980 8.08255760 11.73738000 -0.13584642 0.04300144 0.00378801 +H 7.30216420 7.07616160 11.43880980 0.14286703 -0.76146879 -0.26593492 +H 10.00805060 10.53397720 8.45349060 -0.01952392 0.02406025 -0.08857886 +H 9.42533080 10.54209920 10.11758200 -0.03936115 0.02732394 0.05402513 +H 11.38192520 9.13332660 10.81679780 0.02566687 0.01616102 0.10446043 +H 11.95370840 9.09681220 9.15646400 0.06773800 0.00735674 -0.06055937 +H 11.58265500 11.65352740 10.83543540 0.02544506 0.00249585 0.07782957 +H 12.09363480 11.69057240 9.14230300 0.21517897 0.04274274 -0.16696109 +H 9.24505640 7.98731080 10.11549620 -0.02748669 0.01124310 0.02235341 +H 9.83939540 7.91658200 8.44745420 -0.03038491 0.00076028 -0.10620490 +H 10.67347680 7.00777480 9.71650220 0.10047066 -0.12628251 0.04110315 +H 9.76540920 12.98582320 10.08444920 -0.40038823 -0.00026664 0.28487404 +O 7.15851820 7.96489540 11.76425240 0.00172533 0.72107245 0.27625793 +O 10.56035740 12.94656740 9.54092160 0.43383687 0.03973911 -0.31682803 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=0.1 energy=-94.53792057 stress="0.0001968433104725529 1.7450054904708296e-05 -7.516193810135019e-06 1.7450054904708296e-05 0.00010947490914729494 -2.8295663169372345e-05 -7.516193810135019e-06 -2.8295663169372345e-05 0.00015866638964752018" free_energy=-94.53792057 pbc="T T T" +C 10.80741700 10.59213480 9.92062940 0.19378382 0.11180109 0.00789600 +C 10.89320460 11.15534000 8.50520320 0.20889450 0.08569912 -0.16957803 +C 9.84261600 9.42984200 10.02230380 0.00794078 0.07425373 -0.14498523 +C 11.88064800 12.32005780 8.36578980 -0.35394295 -0.16089106 0.05354775 +H 6.81305640 7.16086160 11.25114220 -0.15997890 -0.78802037 0.03511402 +H 7.97556300 8.17098980 11.32795420 0.23152303 0.00798043 0.03068242 +H 11.80769340 10.27754900 10.25823800 0.04985989 -0.06559093 0.02705017 +H 10.49237440 11.39686160 10.60294040 -0.08781850 0.10743465 0.13555427 +H 9.89632320 11.47926400 8.17752380 -0.16397967 0.06364272 -0.02538537 +H 11.18628300 10.35217260 7.81202040 0.03213503 -0.10717095 -0.05568831 +H 8.84730200 9.72941340 9.65975640 -0.17523991 0.04592811 -0.04243655 +H 10.18247720 8.60212180 9.39050440 0.04305215 -0.16595994 -0.09619967 +H 11.58843480 13.15409780 9.01240200 -0.02291429 0.16210729 0.13411118 +H 12.89174320 12.01931280 8.64508440 0.28063098 -0.09238169 0.08311182 +H 11.91258780 12.69734260 7.33909560 0.00423162 0.03134465 -0.17300155 +H 9.59615580 9.60505300 11.96552680 -0.04083865 0.25811109 0.21116539 +O 7.00454760 8.09679340 11.21936500 -0.06083810 0.77052124 -0.04688215 +O 9.74034160 8.87767240 11.34289580 0.01349917 -0.33880916 0.03592384 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=0.1 energy=-94.5078442 stress="0.00014537370410741673 -4.520143975377624e-05 -3.41882157615366e-05 -4.520143975377624e-05 0.00022919465633985115 6.5346852925442465e-06 -3.41882157615366e-05 6.5346852925442465e-06 0.00020220250114387392" free_energy=-94.5078442 pbc="T T T" +C 10.40840280 10.25090620 9.50711620 -0.23013121 -0.08022419 0.08197966 +C 11.86859500 10.65758840 9.38383100 0.14352855 -0.08927177 -0.23725288 +C 9.62168520 11.08072240 10.52631940 0.44064510 -0.01829147 -0.12446606 +C 12.64470200 9.81533420 8.36401280 0.06978128 -0.09160531 0.53366619 +H 6.98626060 7.81039580 11.44342680 -0.12366871 -0.01782241 0.04249436 +H 8.15242580 7.39985920 10.53233280 0.10885538 -0.24022716 -0.35682027 +H 9.90521260 10.33410140 8.53013980 -0.02014226 0.00029785 -0.06280917 +H 10.34946020 9.18557240 9.79973820 0.00284210 -0.01310891 -0.00616081 +H 12.35492960 10.58757240 10.36517720 0.09091479 -0.04263211 0.18533617 +H 11.93059240 11.71555400 9.09607900 -0.01821697 0.19728455 -0.04770855 +H 10.10992400 11.00079860 11.51378180 0.08112661 -0.03503613 0.17809211 +H 9.66370700 12.13953720 10.24329760 -0.00519343 0.20417423 -0.06377871 +H 12.63150180 8.75021100 8.64989100 -0.00999220 0.02057618 -0.03978332 +H 12.21283860 9.89852920 7.36897040 -0.17991257 0.03285975 -0.37520336 +H 13.69617960 10.12400920 8.30418440 0.08160986 0.03983208 -0.01847671 +H 8.17924800 9.80515580 10.87495680 -0.00285873 -0.04275448 0.01242905 +O 7.93538540 7.95035140 11.29421680 0.01269620 0.27206665 0.30751984 +O 8.25460860 10.74520180 10.60151800 -0.44188378 -0.09611736 -0.00905753 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=0.1 energy=-94.33118355 stress="0.00014104734588322863 -2.9969648399952484e-05 1.5315689719493878e-05 -2.9969648399952484e-05 0.00028822313595452514 3.759382655947441e-05 1.5315689719493878e-05 3.759382655947441e-05 0.00026040092870140575" free_energy=-94.33118355 pbc="T T T" +C 10.78998560 10.30143960 9.59930000 0.14867916 0.16509271 0.16833633 +C 9.48950020 9.99456400 8.86314200 0.26459740 0.11722629 -0.44391276 +C 10.63185300 11.37742840 10.67680920 -0.27919537 -0.19295042 -0.26908665 +C 9.64635960 8.87140500 7.82990940 -0.24038969 0.07879821 0.27730495 +H 6.99227180 7.90388280 11.50466720 -0.32079027 -0.04154895 0.05609493 +H 8.17058520 7.35650480 10.68982140 0.03453576 -0.09516809 -0.08967611 +H 11.17981300 9.39126620 10.07997480 0.01364046 -0.10014299 0.03489089 +H 11.56630020 10.62917300 8.88230220 -0.01815405 -0.01113872 -0.05522925 +H 9.13749640 10.90918040 8.35056120 -0.01481334 -0.03070680 0.04252808 +H 8.72121160 9.72602760 9.59107280 -0.23529613 -0.10325470 0.20803271 +H 10.21836700 12.29755980 10.22488620 -0.01881966 0.12127776 -0.05196767 +H 9.90678460 11.03808680 11.42715600 -0.07671504 -0.04480741 0.11544523 +H 10.38282660 9.12172620 7.06019020 0.14283340 0.07975256 -0.13053489 +H 9.97881560 7.94287260 8.31382160 0.05630270 -0.10460020 0.03810914 +H 8.69191140 8.65966360 7.32906940 -0.04545665 -0.01437069 -0.06950281 +H 12.49224540 11.97168620 10.76440160 0.10912184 0.04040412 -0.06609185 +O 7.94078400 8.01879600 11.36050260 0.29566018 0.12806953 0.03521131 +O 11.82751860 11.65264120 11.39640600 0.18425929 0.00806780 0.20004843 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=0.1 energy=-77.97926297 stress="0.00012725830432988927 1.3327937583646461e-05 2.132477128703837e-05 1.3327937583646461e-05 0.0002194642934088182 -2.1292970798041995e-06 2.132477128703837e-05 -2.1292970798041995e-06 0.00018117028811409305" free_energy=-77.97926297 pbc="T T T" +C 10.48497460 10.84257320 10.19044400 0.03116702 -0.18159128 0.03672451 +C 10.90322040 9.49562260 9.61111760 0.06549891 0.07024739 0.03334113 +C 11.50558440 11.93499300 9.89552340 -0.21869459 -0.03579123 -0.08828102 +H 6.63624560 9.24631020 10.12475560 0.01548361 -0.02378289 -0.01019911 +H 8.17858960 9.13435080 10.18421360 0.62211671 -0.36453464 -0.36578409 +H 9.49996340 11.10537980 9.78532480 -0.10910544 0.06897619 -0.06800287 +H 10.33939620 10.73400620 11.27588540 0.01792791 0.00924879 0.11183800 +H 10.99406660 9.56340680 8.51870320 0.00799265 0.01488530 -0.11038708 +H 11.88955300 9.18907440 10.00225440 0.04597208 0.00887009 0.00553492 +H 11.65763140 12.04966940 8.81560700 0.04620950 0.02254250 -0.15762700 +H 11.16573340 12.89937040 10.28167540 -0.04545027 0.18371675 0.07885812 +H 12.47442040 11.71826900 10.34872320 0.28486443 -0.07625722 0.12003423 +H 10.06416700 8.11419920 10.74927660 0.02699880 -0.03341364 0.15341740 +O 7.41963400 9.56555420 10.60163580 -0.65694601 0.38206346 0.36575963 +O 9.94098860 8.44826240 9.84642060 -0.13403530 -0.04517958 -0.10522677 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=0.1 energy=-77.99321168 stress="7.13787784163877e-05 8.945076225643551e-05 -6.141332280261919e-05 8.945076225643551e-05 0.00019177850682066327 3.014711322892873e-06 -6.141332280261919e-05 3.014711322892873e-06 0.00019075449362592525" free_energy=-77.99321168 pbc="T T T" +C 11.17939380 10.20780840 10.49863800 -0.23829789 0.48204121 -0.01161431 +C 10.44735140 9.84691620 9.22400420 -0.18568146 -0.25414774 -0.15853936 +C 11.86874440 11.57355560 10.38249080 0.26934682 -0.57560650 0.03636927 +H 6.63005800 9.67003560 10.26335780 -0.67267101 -0.14911492 -0.29208286 +H 8.11697440 9.27292200 10.20876860 0.15867154 -0.12491269 -0.07849431 +H 10.45195580 10.22557460 11.32375780 -0.04205088 -0.00341449 0.05764557 +H 11.91064540 9.43143300 10.72851860 0.31578683 -0.27752781 0.10463258 +H 9.72279220 10.62667060 8.95641280 -0.07098109 0.07679850 0.02206135 +H 11.14654280 9.74428620 8.37725640 0.10589821 -0.01969066 -0.05280840 +H 11.14766740 12.36432440 10.21299320 -0.37309742 0.38100809 -0.07759244 +H 12.42394060 11.80780480 11.29431320 0.08198736 0.07086222 0.17756795 +H 12.58690380 11.58507380 9.55270040 0.07643018 0.01510598 -0.11437333 +H 10.21052280 7.93553480 9.69041460 0.33708422 -0.40529572 0.21299594 +O 7.48105240 9.87446620 10.65018200 0.53246552 0.23865762 0.37804975 +O 9.65289620 8.63795640 9.34095940 -0.29489094 0.54523691 -0.20381740 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=0.1 energy=-77.76553754 stress="0.00012971595472178796 -3.547993976570202e-05 3.630911801156648e-05 -3.547993976570202e-05 0.00019473094036549806 9.254404169620499e-06 3.630911801156648e-05 9.254404169620499e-06 0.00020988516848541446" free_energy=-77.76553754 pbc="T T T" +C 10.24395100 10.23494840 10.10987720 0.22093521 0.25849963 0.16635203 +C 11.56030800 9.72632480 9.53616380 0.08513277 -0.03774191 0.00421565 +C 10.37378920 10.68383440 11.56974640 0.27282180 -0.09306262 -0.35578877 +H 6.11301600 9.62014460 10.27750880 0.01563296 0.01729668 0.00377506 +H 7.55978620 10.10955620 10.41775180 0.56080524 0.09401092 -0.37069527 +H 9.89533240 11.06646740 9.48101060 -0.05783170 0.07514019 -0.06525666 +H 9.50522280 9.43031800 10.02937620 -0.24380606 -0.26100785 -0.01414496 +H 12.32788960 10.51314960 9.58504220 0.00684266 0.05891844 0.02671983 +H 11.93327240 8.87519880 10.13658600 0.00962638 -0.03546378 0.05634828 +H 11.11781780 11.48580200 11.66681660 0.04794671 0.07639264 -0.00190146 +H 9.43190340 11.05372860 11.96415220 -0.37659070 0.13408685 0.14854428 +H 10.69921720 9.85552520 12.20490500 0.06006066 -0.18135921 0.15846735 +H 10.91117680 8.59469600 8.06489840 -0.16704021 -0.22187955 -0.01058708 +O 6.74960060 9.98266600 10.91720640 -0.57152366 -0.08746987 0.35076090 +O 11.48092120 9.37205600 8.15321320 0.13698796 0.20363947 -0.09680918 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=0.1 energy=-77.94636428 stress="0.00022543578236689746 -3.4264012648361323e-06 4.1402283080924113e-05 -3.4264012648361323e-06 0.0002204643766575676 -4.7179567482551554e-05 4.1402283080924113e-05 -4.7179567482551554e-05 0.00011585753255300529" free_energy=-77.94636428 pbc="T T T" +C 11.47117500 10.31056220 10.21507960 0.14655643 -0.10756795 0.01493968 +C 10.29911840 9.72317380 9.44906300 -0.01405308 0.02877141 0.08466982 +C 12.62412540 9.31679820 10.39220260 -0.34457190 0.12349658 0.48136579 +H 6.23107220 9.72378580 10.58617180 -0.11078456 0.03154457 -0.02639759 +H 7.64963160 9.71118340 9.96805040 0.17923465 0.14015941 -0.18580396 +H 11.82580200 11.21427860 9.70083400 0.02647795 0.11281421 -0.07165700 +H 11.11285080 10.63122600 11.20729540 -0.02391202 0.01579291 0.10167229 +H 10.58700140 9.47988220 8.41757620 -0.00474118 -0.00598795 -0.10034606 +H 9.96180580 8.78965820 9.93293700 -0.04124596 -0.04789207 0.04026479 +H 13.04487380 9.01839440 9.43860300 0.19264188 -0.14270613 -0.47073186 +H 13.42872820 9.75515480 10.99603180 0.06020135 0.03289058 0.00632347 +H 12.28098620 8.40828060 10.91338900 0.01920025 0.01215688 -0.03689316 +H 9.16945680 11.15662560 10.16035840 -0.00359491 0.43275110 0.67975118 +O 7.07785320 9.25324400 10.61691140 -0.08443554 -0.19540707 0.20237039 +O 9.19299100 10.64754440 9.34754640 0.00302664 -0.43081650 -0.71952778 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=0.1 energy=-77.75750869 stress="0.00016178524679168755 2.6611385690243625e-05 -4.006674368269499e-05 2.6611385690243625e-05 0.0002142554170017758 3.4203782085296553e-06 -4.006674368269499e-05 3.4203782085296553e-06 0.0002017974334431132" free_energy=-77.75750869 pbc="T T T" +C 10.35873220 10.40713020 10.24651120 0.34397729 0.08915845 0.22638231 +C 11.42979100 9.70301380 9.42889160 0.04721166 -0.19712657 -0.08108028 +C 10.44495660 11.92683700 10.13926140 -0.06351744 0.03980772 -0.10314017 +H 6.11932920 9.45515660 10.17426900 -0.13559341 -0.08400823 -0.08804742 +H 7.53836660 9.26467840 10.70884980 0.53678032 -0.50433741 0.04583442 +H 9.38089940 10.06715760 9.90237020 -0.30004804 -0.09139615 -0.09663642 +H 10.46181060 10.10389940 11.30592240 -0.04362435 -0.00431249 -0.03837527 +H 11.32951640 9.96699860 8.36440400 -0.02542123 -0.02291877 -0.01999912 +H 12.43905180 10.02606280 9.74283200 0.05097038 0.05788555 0.06234744 +H 10.29846400 12.25666660 9.09889220 0.00798206 0.00552836 -0.00542212 +H 9.67046520 12.40870440 10.74743080 -0.06586967 0.03976453 0.04832143 +H 11.41951960 12.30785880 10.47314320 0.08828956 -0.00225803 0.03905785 +H 11.50498020 7.97937120 10.37363780 0.11814038 -0.15443537 0.58769277 +O 6.82774280 9.90621460 10.65718400 -0.42056525 0.56242720 0.04062414 +O 11.33001180 8.26771100 9.47345020 -0.13871227 0.26622119 -0.61755954 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=0.1 energy=-77.82580059 stress="0.00014580295765604024 3.510700335392137e-05 -1.8189967087054377e-05 3.510700335392137e-05 0.0001943196498801389 -1.745382477622033e-05 -1.8189967087054377e-05 -1.745382477622033e-05 0.00021427076487271634" free_energy=-77.82580059 pbc="T T T" +C 11.01606720 9.87894920 10.58839740 0.02916782 0.00791817 0.26026987 +C 10.63583360 10.20552220 9.15351240 0.02888991 0.03728516 0.14400757 +C 10.86066240 11.08265740 11.52321660 0.07884569 -0.05175476 -0.37856625 +H 6.60236300 9.73053140 10.25767420 -0.12089097 0.01559643 -0.03726135 +H 8.00950660 9.12996080 10.22586980 0.15151333 -0.15020476 -0.11717508 +H 10.38235460 9.05105980 10.94528060 -0.04599712 -0.02975812 -0.00278123 +H 12.05355140 9.50489200 10.62350200 0.05573258 -0.01604887 -0.03413913 +H 9.64312820 10.66579480 9.13106500 -0.22784930 0.07976834 -0.00593848 +H 11.33921060 10.94268660 8.73744760 0.15603036 0.14491153 -0.10627236 +H 9.81655000 11.40240340 11.55811800 -0.24241388 0.08254800 0.01177249 +H 11.17032780 10.84278620 12.53864620 0.11482448 -0.09412627 0.31569039 +H 11.46439800 11.93507880 11.18102060 0.05583173 0.05823195 -0.01767492 +H 11.41577760 8.64898060 8.24663280 0.25080843 -0.13058667 -0.00667531 +O 7.46719280 9.78301220 10.69429480 -0.01000000 0.12855565 0.10131068 +O 10.54008760 9.05594120 8.31152980 -0.27449306 -0.08233578 -0.12656690 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=0.1 energy=-77.75761673 stress="0.00019809841554267675 -5.2806781038756255e-05 -2.814330169010041e-05 -5.2806781038756255e-05 0.00019230575830407224 -2.078339526847751e-05 -2.814330169010041e-05 -2.078339526847751e-05 0.00019826113792709765" free_energy=-77.75761673 pbc="T T T" +C 10.33145480 10.56426020 9.92140620 -0.09601617 -0.35402391 0.20265803 +C 11.45218820 9.53080000 9.78607160 -0.25091502 0.06785071 0.42697233 +C 9.85482620 10.73990320 11.36888660 0.32507197 -0.45079449 -0.24217523 +H 6.14080460 9.13562940 10.02067480 -0.33623627 -0.50326506 -0.20201394 +H 7.53893040 9.48541660 10.55791320 -0.08744850 0.02095106 0.00140139 +H 10.68148200 11.51490700 9.52022160 0.12527404 0.34548309 -0.14346221 +H 9.48482020 10.25312800 9.28637420 -0.07126795 -0.01240245 -0.06524106 +H 12.31695080 9.83803740 10.39180520 0.08409425 0.02700018 0.02800608 +H 11.11099160 8.55503340 10.19460480 -0.00181164 0.02036022 -0.03499439 +H 10.65924420 11.13321440 11.99609100 0.16628687 0.11636610 0.15171368 +H 9.01005840 11.41732100 11.43627660 -0.34843900 0.27616038 0.01353602 +H 9.55957940 9.77331660 11.81250560 -0.04253219 0.00808526 -0.00860219 +H 11.20144300 9.14014520 7.88523500 -0.00850390 -0.00651966 -0.02874169 +O 6.67150940 9.87042220 10.33710420 0.42403327 0.47503166 0.22760772 +O 11.94337140 9.39079620 8.46331720 0.11841025 -0.03028309 -0.32666452 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=0.1 energy=-77.7530991 stress="8.586917210869341e-05 -1.4607191052578366e-05 1.4077723833429688e-05 -1.4607191052578366e-05 0.00021337751129416556 -1.3159185901409954e-05 1.4077723833429688e-05 -1.3159185901409954e-05 0.00025252575449389555" free_energy=-77.7530991 pbc="T T T" +C 10.96775720 10.06790740 9.07448700 0.24052451 0.31653324 0.14493731 +C 10.79300720 10.00656660 10.58393480 0.03152118 0.03628538 0.29003920 +C 10.11538040 9.05537680 8.34233780 -0.13875683 -0.20048059 -0.18251012 +H 6.25391000 9.51569260 10.24521400 -0.27546565 -0.11318743 -0.02450438 +H 7.75840440 9.25296180 10.35956980 0.07754393 -0.10288487 0.01903920 +H 10.73696040 11.09082820 8.73917100 -0.01662909 0.02703068 -0.03383047 +H 12.03259360 9.90046440 8.84583460 0.10961179 -0.03902185 -0.05933177 +H 9.76072080 10.25828440 10.86504620 -0.09380660 0.03023449 -0.00829895 +H 10.99038740 8.97779620 10.94873480 0.01398351 -0.02433033 -0.02703811 +H 9.04653500 9.26527100 8.46243980 -0.18252564 0.05563450 0.04595497 +H 10.31537820 9.05658200 7.26460780 0.04781456 0.02633449 -0.11236369 +H 10.30065920 8.03511420 8.70190040 0.03440477 -0.14214687 0.06276763 +H 12.52345880 10.77497860 11.10110880 0.48668878 -0.08701398 -0.09880784 +O 7.10169000 9.96766980 10.35610800 0.17755754 0.19467387 0.03189314 +O 11.59864760 10.95349160 11.30641760 -0.51246675 0.02233927 -0.04794615 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=0.1 energy=-77.74709606 stress="0.00021835554548618716 -1.0110246142470738e-05 -2.783449678458821e-05 -1.0110246142470738e-05 0.00021629183418427772 -6.200617878845034e-05 -2.783449678458821e-05 -6.200617878845034e-05 8.871995643590408e-05" free_energy=-77.74709606 pbc="T T T" +C 10.24844320 9.64172020 9.70738400 0.13636494 0.14871298 0.47517534 +C 11.59294180 10.34624280 9.90196780 -0.19105788 -0.14838830 -0.19966134 +C 10.11336760 8.40087380 10.59283060 0.05583747 0.08334084 -0.05799808 +H 6.03856440 9.49198120 10.22584780 -0.31162388 -0.24116385 -0.18061236 +H 7.51832980 9.43757120 10.63280940 -0.01168350 -0.01133371 0.00142572 +H 9.45472120 10.36967500 9.93563180 -0.06050509 0.03228277 -0.03974550 +H 10.13534020 9.36350100 8.65704980 -0.03916079 -0.08336508 -0.35335322 +H 11.72886860 10.61409620 10.95471860 -0.00244298 0.11609596 0.19110371 +H 12.41397340 9.65674760 9.64002020 0.13597645 -0.09218537 -0.05144298 +H 10.14113720 8.65524940 11.66071360 0.00574351 0.06748345 0.07668380 +H 9.17479500 7.86701980 10.40301340 -0.14364556 -0.09142158 -0.03274336 +H 10.92529100 7.68600300 10.40770080 0.09220645 -0.08536599 -0.03659395 +H 11.61518640 11.37308720 8.23777840 -0.08047790 -0.19841052 -0.91152479 +O 6.73661880 10.01718900 10.63343220 0.31770355 0.24185479 0.18571846 +O 11.69823940 11.56887320 9.16910760 0.09676522 0.26186361 0.93356855 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=0.1 energy=-94.72315489 stress="0.0001796297463486243 1.5239405994957332e-05 3.0302127349579164e-05 1.5239405994957332e-05 0.0002780828868776862 2.1844595374587557e-06 3.0302127349579164e-05 2.1844595374587557e-06 0.00019225659393668767" free_energy=-94.72315489 pbc="T T T" +C 10.92669260 9.49322780 10.13496960 0.04858467 -0.26545044 0.07045143 +C 10.65797360 10.71667840 9.27380760 0.04891055 -0.05271066 0.08075109 +C 11.31119440 8.25629240 9.32614140 -0.00789717 0.33777564 -0.13472658 +C 10.40281280 11.98958780 10.07387440 0.22043907 0.03540072 -0.16379248 +H 6.68721380 10.33079500 10.45571300 -0.42736276 0.31513046 0.54005179 +H 8.04378800 9.66371600 10.18028360 0.16026446 -0.03939977 0.06556570 +H 11.73853660 9.72382320 10.84936160 0.08354190 0.04737795 0.05126601 +H 11.52041020 10.84563260 8.60591440 0.12404259 0.06018706 -0.05521450 +H 9.79873780 10.49141120 8.63203060 -0.20213870 -0.01219840 -0.14535992 +H 10.53248920 8.02830380 8.58682300 -0.06935656 -0.04574826 -0.05230142 +H 12.25665620 8.43047260 8.79029020 0.00634933 -0.02011296 0.00184607 +H 11.45010340 7.38206840 9.97049960 0.02704383 -0.15616312 0.13747693 +H 11.26736380 12.23265460 10.71011840 0.00882436 0.01278122 0.04671610 +H 9.52492460 11.88385760 10.71272240 -0.19340008 -0.02363692 0.14590182 +H 10.23361780 12.84281540 9.40319220 -0.02594302 0.03485672 -0.01158793 +H 9.81312800 8.39110000 11.36619780 0.03594745 -0.04390565 0.01637450 +O 7.20792120 9.94610620 9.75111180 0.28845782 -0.26886412 -0.59552250 +O 9.72222840 9.24205860 10.90499460 -0.12630773 0.08468052 0.00210389 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=0.1 energy=-94.48657358 stress="0.00019013802601107086 -2.446733992437496e-06 5.007771862251855e-05 -2.446733992437496e-06 0.00021497768443782303 3.191965813011569e-05 5.007771862251855e-05 3.191965813011569e-05 0.00014471733452472058" free_energy=-94.48657358 pbc="T T T" +C 11.08600580 10.05027500 9.90319860 0.04042964 -0.21063253 0.18897613 +C 9.71977100 9.67078380 10.46503140 0.03178730 0.04352517 0.02022361 +C 10.98249740 10.94668580 8.68929300 0.10907321 0.17369048 -0.15951329 +C 9.78455160 8.82005780 11.72627620 0.01167389 -0.06375153 0.08817243 +H 6.39592820 11.16012420 10.23237960 -0.32983514 -0.30779617 0.77470513 +H 7.47655160 10.90774280 9.19100940 0.22708125 -0.18261704 -0.06701907 +H 11.64900920 10.57586760 10.69951100 0.04692737 0.03854571 0.05754637 +H 9.17296620 10.60532280 10.66846000 -0.02058017 0.05941836 0.01387134 +H 9.17004100 9.13202380 9.67736120 -0.06707361 -0.06245077 -0.10371305 +H 10.43009660 10.45051800 7.88544660 -0.12448987 -0.12511527 -0.14213346 +H 10.47211300 11.88643160 8.93144840 -0.08439697 0.12746108 0.06010347 +H 11.97535420 11.21029260 8.29710500 0.07985155 0.00022546 -0.00449910 +H 10.31986060 9.34412280 12.53160000 0.02650312 0.04294531 0.03092950 +H 10.31246140 7.87774320 11.53619720 0.03649302 -0.04367866 -0.02596626 +H 8.78153900 8.57469920 12.10179540 -0.05405287 0.01188838 -0.00582262 +H 12.64367160 9.02121400 9.25943760 0.37509571 0.10451683 -0.14977752 +O 6.73572040 11.49196840 9.40342200 0.10565555 0.47615985 -0.72026567 +O 11.76162360 8.81292880 9.59050760 -0.41014300 -0.08233467 0.14418208 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=0.1 energy=-94.47497955 stress="0.00016642758765688265 8.707319042662191e-05 7.570813256495623e-06 8.707319042662191e-05 0.00023165953439931758 -2.3770369324814954e-05 7.570813256495623e-06 -2.3770369324814954e-05 0.00020282180864538053" free_energy=-94.47497955 pbc="T T T" +C 10.21104540 9.52087480 9.72217660 -0.28197959 -0.24235823 -0.19800312 +C 10.94100780 10.00090220 10.96229440 0.00012270 0.14043962 0.00433415 +C 9.23598760 8.37363540 10.00125500 0.21219165 0.20204016 0.22111958 +C 11.78382820 11.25011780 10.72024820 0.03317476 -0.11406267 -0.01596137 +H 6.38994420 10.97040280 10.40407940 -0.04500792 -0.02460718 0.01556362 +H 7.83054320 10.90116740 9.89138840 0.49795846 -0.40638702 -0.08978061 +H 9.64829460 10.37448840 9.29081660 -0.06849535 0.14507454 -0.00310998 +H 10.19268840 10.19580660 11.74398520 -0.06497429 0.02624249 0.08458217 +H 11.56969700 9.17586060 11.32190700 0.10267419 -0.13370064 0.06466506 +H 9.77734960 7.51359280 10.41289820 0.06515726 -0.10782574 0.03897877 +H 8.47577840 8.67606360 10.73504060 -0.08554209 0.02350920 0.06172055 +H 8.71869680 8.05331160 9.09340140 -0.10533664 -0.05364979 -0.23636542 +H 11.15623100 12.09419380 10.41179260 -0.10432280 0.12293216 -0.05026034 +H 12.52520020 11.07515560 9.93074960 0.03808098 -0.02172644 -0.03713737 +H 12.31766560 11.54812180 11.62876780 0.07187343 0.03978131 0.12430443 +H 10.77319720 8.80967980 7.96225780 -0.09164904 -0.01861483 -0.06410255 +O 7.10107540 11.51257300 10.02458100 -0.46540848 0.42471364 0.06966588 +O 11.20805800 9.12470740 8.77133100 0.29148275 -0.00180058 0.00978655 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=0.1 energy=-94.67319995 stress="0.0001942867384025181 -2.2077403664983003e-06 5.054553845603087e-05 -2.2077403664983003e-06 0.00017773336990637982 -1.876657642463085e-05 5.054553845603087e-05 -1.876657642463085e-05 0.00025088909972939734" free_energy=-94.67319995 pbc="T T T" +C 10.33442340 9.57487380 10.55391440 -0.36764143 -0.20151646 0.12271023 +C 11.56165620 9.95551600 9.74628100 -0.19773650 0.13765375 -0.33775766 +C 10.56735820 8.38356560 11.47060580 0.08570474 0.17703411 0.06628404 +C 11.33759420 11.15957300 8.82376300 -0.43429825 -0.24231873 0.40240001 +H 6.71844280 11.46703400 9.92042000 -0.11038952 -0.01881818 -0.03166611 +H 8.09564160 10.77305460 9.78853560 0.21853022 -0.43624378 -0.14460575 +H 10.01432760 10.44017600 11.16284980 -0.00621752 0.05781851 -0.00316075 +H 12.37339600 10.16645980 10.44959340 0.20115948 0.04963177 0.18082240 +H 11.86589340 9.08122120 9.15359400 0.07493567 -0.12327456 -0.06839446 +H 10.86821960 7.50296000 10.89395880 0.06759874 -0.18228134 -0.12503890 +H 11.36773920 8.60465320 12.19109420 0.02179922 -0.00035428 0.02234656 +H 9.66683860 8.13710800 12.04976020 -0.09066714 0.00795778 0.03697083 +H 11.02642480 12.04063680 9.40246320 0.00802784 0.06953473 0.02242079 +H 10.54035220 10.94918740 8.10039860 -0.03040282 -0.01756338 -0.05997111 +H 12.23994520 11.40656960 8.27876340 0.44450435 0.13565653 -0.26832972 +H 8.77839780 8.49413860 9.93353880 -0.26494177 -0.51874453 0.25633191 +O 7.66754300 11.60828220 10.05255440 -0.09489656 0.46585422 0.14886357 +O 9.23111020 9.28439640 9.62990580 0.47493125 0.63997383 -0.22022588 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=0.1 energy=-94.72894449 stress="0.00018866625319315108 4.020611033996684e-05 9.906504560074529e-06 4.020611033996684e-05 0.0002904557799424357 3.976185220340472e-05 9.906504560074529e-06 3.976185220340472e-05 0.0001785113802604303" free_energy=-94.72894449 pbc="T T T" +C 10.64143780 9.22202200 10.21472840 -0.10699143 0.10477998 -0.04807959 +C 10.68996280 10.00318360 8.90612000 0.07930298 0.01891612 0.02314489 +C 9.88959440 7.90437660 10.08932480 -0.00108579 0.17731225 0.02909985 +C 11.50274540 11.29560020 8.98747880 -0.14152728 -0.11586643 0.09825054 +H 6.85288880 11.04130080 10.58826260 -0.27477110 0.02897326 0.21210828 +H 8.37070300 10.72971940 10.53956920 0.11946309 -0.03707702 0.06494912 +H 11.67425560 9.03515240 10.55081200 0.17091934 -0.04893738 0.07208273 +H 11.11722380 9.33520120 8.14084980 0.01623308 -0.01828192 -0.01910953 +H 9.65862300 10.22113640 8.59239120 -0.09113813 0.01707122 -0.02202158 +H 8.86155560 8.08999340 9.75816480 -0.13528366 0.01467262 -0.06200791 +H 10.37892700 7.24361900 9.36624880 0.08354529 -0.09645077 -0.11374320 +H 9.85255040 7.37908460 11.05034660 0.00409945 -0.10893978 0.16175923 +H 12.54488120 11.09317880 9.26320420 0.14611474 -0.02865094 0.04116606 +H 11.08168920 11.97642980 9.73757960 -0.02569720 0.03260457 0.03849645 +H 11.50482940 11.81555540 8.02559200 0.00582549 0.08940486 -0.17102545 +H 9.96884400 9.61101400 12.03971740 -0.01494780 -0.23310370 0.41687939 +O 7.60453120 10.99807760 9.98549100 0.15086957 0.01745605 -0.27694260 +O 10.00532140 10.08666960 11.20191920 0.01506936 0.18611699 -0.44500667 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=0.1 energy=-94.72966521 stress="9.532626928717696e-05 -2.5543688173133526e-05 4.6620047396961746e-05 -2.5543688173133526e-05 0.0002435179211422931 -9.132607360538014e-06 4.6620047396961746e-05 -9.132607360538014e-06 0.00023520219001313245" free_energy=-94.72966521 pbc="T T T" +C 10.68715860 9.53348240 9.42426400 0.30102837 0.11730404 0.15960260 +C 11.16945080 10.09513640 10.76193080 -0.06449499 -0.55756104 -0.05363463 +C 10.84647320 10.52712640 8.29034740 -0.02852568 0.14391422 -0.18271116 +C 11.06556460 9.08919840 11.91277460 0.34198180 0.18436605 -0.13258159 +H 6.79438600 11.16015700 10.41275340 -0.61545732 -0.18416072 0.33664592 +H 8.14838920 10.58285540 9.93568460 -0.00284657 0.03949968 -0.00217194 +H 11.26684240 8.61982500 9.19585840 0.04423641 -0.09150140 0.01233212 +H 12.21150580 10.40607260 10.62944560 0.19816032 0.07742791 -0.02370216 +H 10.59396180 10.99467860 10.98683820 -0.21628292 0.30441892 0.07519377 +H 10.29243680 11.45143000 8.50135920 -0.06434865 0.05396912 0.03728128 +H 11.90173100 10.78910520 8.13469640 0.08467116 -0.02360322 0.02993326 +H 10.46977940 10.11759340 7.34180720 -0.02748497 -0.04844604 -0.06018632 +H 11.65574260 8.18415980 11.70074720 -0.01037616 -0.02707020 -0.02152585 +H 10.03288080 8.78755280 12.08094620 -0.28497453 -0.08189563 0.05160712 +H 11.45796100 9.52477980 12.84091880 -0.01899301 0.01293648 0.07998281 +H 8.99087500 8.78210940 8.75889320 -0.13388961 -0.14823141 -0.31180065 +O 7.61615480 11.41219740 9.99109500 0.65425067 0.15367187 -0.32961821 +O 9.30457840 9.15685660 9.59293240 -0.15665430 0.07496139 0.33535362 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=0.1 energy=-94.71216992 stress="0.0001532810657774891 2.467445816320827e-05 -1.7168388080875435e-05 2.467445816320827e-05 0.00025467370744447704 -6.247201382206064e-06 -1.7168388080875435e-05 -6.247201382206064e-06 0.0002668027697137147" free_energy=-94.71216992 pbc="T T T" +C 10.93917800 9.71638580 10.49256840 0.08765765 -0.01046282 0.16695719 +C 10.56955540 9.08629760 9.16056520 0.03774108 0.02300889 -0.08009845 +C 10.98787400 8.70469160 11.63246980 0.02633843 0.06927595 -0.05132051 +C 10.60455580 10.05539480 7.98348720 -0.04345223 -0.04969149 -0.00916850 +H 6.73257040 10.77022400 10.14506340 -0.12402018 -0.05807013 0.06117919 +H 8.24830660 10.99729920 10.03378440 0.50915330 -0.09425444 0.22628951 +H 11.92682840 10.20881740 10.39378500 0.04195800 -0.01965291 -0.01945767 +H 11.26459680 8.25332800 8.98319260 0.08151619 -0.08467615 -0.00471856 +H 9.56907400 8.64085960 9.25549980 -0.14304861 -0.04824301 0.01704705 +H 10.02146520 8.19338480 11.73058860 -0.07565264 -0.04287463 0.01214479 +H 11.76483160 7.95213420 11.44581220 0.05974189 -0.08011925 -0.01200064 +H 11.22142500 9.19062000 12.59158380 0.00480634 0.03146725 0.02540684 +H 11.58901240 10.53054820 7.89291900 0.14408723 0.05893133 -0.00955413 +H 9.85648100 10.84648960 8.09585460 -0.08663926 0.08503824 0.01868657 +H 10.39914480 9.53461580 7.03953980 -0.02227393 -0.04245190 -0.05302072 +H 10.18990380 11.20512180 11.58716300 0.02247738 -0.03385601 -0.01694737 +O 7.40633380 11.18268760 9.58490060 -0.36786920 0.15193721 -0.30163207 +O 9.95706160 10.74085680 10.76406760 -0.15252145 0.14469386 0.03020750 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=0.1 energy=-94.50062629 stress="0.00016640340180901984 2.8460570081987305e-05 7.285136887200297e-05 2.8460570081987305e-05 0.00016357059926960083 -2.6879158914762264e-05 7.285136887200297e-05 -2.6879158914762264e-05 0.00021782753878017393" free_energy=-94.50062629 pbc="T T T" +C 10.87095440 10.22674400 9.76406840 0.03222878 0.07968317 0.03941061 +C 10.00659340 9.34251300 10.64981560 -0.01740802 -0.10150760 0.13030559 +C 10.04062960 11.10334720 8.84189900 -0.03067745 -0.02385157 -0.23498769 +C 10.79306680 8.50778460 11.65622020 0.00358477 0.05147890 0.00097096 +H 6.14463740 10.66780800 10.62664540 -0.04803694 -0.02969461 0.02365446 +H 7.47211760 10.56070420 9.87442180 0.53467817 -0.56790936 -0.30058745 +H 11.48710040 10.87631380 10.41717080 0.06220023 0.02987904 0.04561701 +H 9.28632600 9.98177000 11.18380880 -0.02532931 0.08252001 0.01428889 +H 9.42320000 8.67704620 9.99524220 -0.07433113 -0.07867064 -0.11195803 +H 9.38705140 10.48611200 8.20596560 -0.00791053 -0.05197905 -0.02066129 +H 9.41574820 11.80613260 9.40101140 -0.10178299 0.13023016 0.16635510 +H 10.67517680 11.70093620 8.17132740 0.07741711 0.02425145 -0.02088965 +H 11.33126400 9.14868660 12.36651340 0.06466393 0.08911409 0.06568666 +H 11.53159600 7.88036240 11.14910240 0.10033336 -0.09820829 -0.08700480 +H 10.13400900 7.85396900 12.23972440 -0.09346229 -0.05402443 0.03891177 +H 12.28652140 9.89247660 8.43858840 0.31033361 0.30277984 -0.32188579 +O 6.84461300 11.19906160 10.21335140 -0.50781893 0.59391049 0.26915373 +O 11.73473440 9.35317680 9.01383420 -0.27868234 -0.37800161 0.30361993 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=0.1 energy=-28.65630602 stress="0.00010005772017816227 2.350677166990153e-05 1.077927974718329e-05 2.350677166990153e-05 0.00014401065837846985 -2.558109977883407e-05 1.077927974718329e-05 -2.558109977883407e-05 0.00019712181909276806" free_energy=-28.65630602 pbc="T T T" +H 8.02398820 10.13456700 10.12254260 -0.44301494 0.38954308 0.07998854 +H 8.35822460 8.65797440 9.83490700 -0.04588547 -0.10942216 -0.00692410 +H 12.04111040 9.74206580 9.60317520 0.07087606 -0.06329237 -0.09337764 +H 10.60498960 10.02494820 10.08458220 -0.29893290 -0.11100705 -0.01475703 +O 8.75663560 9.52734760 9.99237860 0.47838037 -0.26734999 -0.08739996 +O 11.53052500 10.30362000 10.20499360 0.23857689 0.16152849 0.12247020 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=0.1 energy=-28.64650004 stress="0.0001366182586603376 4.833162523700708e-06 3.5139484167412465e-05 4.833162523700708e-06 0.00014792929626051876 -2.516923507463529e-05 3.5139484167412465e-05 -2.516923507463529e-05 0.00014420181707846828" free_energy=-28.64650004 pbc="T T T" +H 7.81277700 9.34625320 10.00334420 -0.27371835 -0.25545501 0.08273065 +H 9.33837560 9.57301200 10.16115840 0.13172769 -0.04947368 0.01894031 +H 10.99985580 10.75559200 9.65984660 0.05976884 -0.01782523 0.00843397 +H 11.76215880 9.46709140 9.32729700 0.34616321 -0.38471705 -0.60867929 +O 8.51206640 9.99192640 9.85084620 0.13582822 0.29848484 -0.11556796 +O 11.34791500 9.93395100 10.05341580 -0.39976961 0.40898614 0.61414231 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=0.1 energy=-28.68577188 stress="0.00015555148337862952 -2.7378161327867506e-05 6.329408298903072e-06 -2.7378161327867506e-05 0.00012410499405534706 -4.1635353514702846e-05 6.329408298903072e-06 -4.1635353514702846e-05 0.00013020588198062416" free_energy=-28.68577188 pbc="T T T" +H 7.80508940 9.12310600 10.05008000 -0.09849006 -0.11524671 0.01403189 +H 9.21675080 9.73155420 9.90348100 0.14324426 0.01217734 -0.00183162 +H 11.22206260 10.46570620 10.62045320 0.12481320 0.60210824 0.56037150 +H 11.48251960 10.11549540 9.15119740 0.08674240 0.07873214 -0.18882033 +O 8.26783380 9.97031000 9.96846560 -0.07548500 0.10813271 -0.00593574 +O 11.10627160 9.76909320 9.97376620 -0.18082479 -0.68590372 -0.37781571 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=0.1 energy=-28.67229011 stress="0.00014018867026523523 -2.642205575241908e-06 -3.1133215497236146e-05 -2.642205575241908e-06 0.00015265524838196416 1.5774484330810177e-05 -3.1133215497236146e-05 1.5774484330810177e-05 0.00016230939624506098" free_energy=-28.67229011 pbc="T T T" +H 7.91709840 9.26101180 9.87365460 -0.17650435 -0.25532474 -0.06305041 +H 9.39288520 9.72478960 9.96608440 0.15877263 -0.03407849 -0.01936601 +H 11.72259300 9.50821260 10.79457080 0.22970759 -0.22047589 0.41612353 +H 11.24214940 10.86056680 10.24499900 0.03668395 -0.02615343 -0.02433725 +O 8.46752380 10.03913940 10.02419920 -0.01080024 0.28229422 0.07799238 +O 11.30194440 9.91200600 10.02803540 -0.23785958 0.25373833 -0.38736223 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=0.1 energy=-28.62381015 stress="0.00011183028617065689 1.0405101275086588e-05 4.306708705158008e-05 1.0405101275086588e-05 0.00016900147991474177 1.4779762538399911e-05 4.306708705158008e-05 1.4779762538399911e-05 0.00014242678181514007" free_energy=-28.62381015 pbc="T T T" +H 7.68155880 9.59277380 10.04324600 -0.54917802 -0.17790884 0.10768399 +H 9.11302000 9.01995200 9.92915380 0.10237607 -0.11216935 0.01326847 +H 11.76600500 9.95684800 9.15057460 0.18627338 0.09388041 -0.52395459 +H 10.80791860 10.46575060 10.22644000 -0.13404367 0.06206127 0.02573201 +O 8.59767200 9.84269700 9.89964320 0.48609933 0.32089965 -0.10553871 +O 11.48618100 9.78985820 10.05534800 -0.09152709 -0.18676315 0.48280883 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=0.1 energy=-28.68134001 stress="0.00013941825582779096 -3.416808689460563e-05 2.5245849599155507e-05 -3.416808689460563e-05 0.00011908040444675548 -6.712093947938352e-06 2.5245849599155507e-05 -6.712093947938352e-06 0.00016998746983588493" free_energy=-28.68134001 pbc="T T T" +H 8.04283420 9.24083240 10.05490940 -0.32051395 -0.48721301 0.08430531 +H 9.46165040 9.83216900 9.98450980 0.13824185 -0.01829379 -0.01392024 +H 11.82997540 9.63178600 9.23799700 0.14902467 -0.07631084 -0.31276482 +H 11.49239360 10.79857400 10.18150780 0.04441895 0.13835722 0.03122835 +O 8.51206660 10.07031180 9.93818660 0.16695271 0.48791712 -0.07080041 +O 11.36145600 9.84479280 10.05555720 -0.17812423 -0.04445670 0.28195181 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=0.1 energy=-28.68811295 stress="0.00012008294685010049 -5.206379803392023e-06 3.2860546906315214e-06 -5.206379803392023e-06 0.00016875940922480347 -9.012196166481474e-06 3.2860546906315214e-06 -9.012196166481474e-06 0.000188944006590762" free_energy=-28.68811295 pbc="T T T" +H 8.02289140 9.36155800 9.65757580 -0.04178787 -0.03695344 -0.05616599 +H 9.45606640 9.83748940 9.97182060 0.53136597 -0.12100266 -0.12251726 +H 11.60723380 9.12625400 10.66906640 0.01315302 -0.02104010 0.03486952 +H 11.68348220 10.55175560 10.08900920 0.06926627 0.14062988 0.01782715 +O 8.52397700 9.99418760 10.19546420 -0.50010368 0.14711388 0.18065570 +O 11.36473820 9.65670980 9.89071680 -0.07189370 -0.10874755 -0.05466913 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=0.1 energy=-28.6508625 stress="8.339347127240269e-05 5.376801089319703e-05 4.019448864997444e-05 5.376801089319703e-05 0.0001425947907577906 -3.440882190159094e-05 4.019448864997444e-05 -3.440882190159094e-05 0.00014823337634362266" free_energy=-28.6508625 pbc="T T T" +H 7.72935020 9.39931920 9.75008620 -0.06900558 -0.04287376 -0.06318947 +H 9.22956940 9.77430920 9.78755900 0.44679039 -0.03285088 -0.24952664 +H 11.82045940 9.24058140 9.65489940 0.56749071 -0.66145282 -0.20440674 +H 11.13801200 10.01444220 10.77780060 -0.01549065 0.06933130 0.15980845 +O 8.39961440 9.85181960 10.28380480 -0.39692523 0.05454775 0.30538218 +O 11.18992280 9.94189420 9.81075640 -0.53285965 0.61329841 0.05193221 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=0.1 energy=-28.6793984 stress="0.00012652305455486022 -1.0934187762178585e-06 -1.297469313315797e-05 -1.0934187762178585e-06 7.727463276687954e-05 1.4852120353696277e-05 -1.297469313315797e-05 1.4852120353696277e-05 0.00018653797972084354" free_energy=-28.6793984 pbc="T T T" +H 8.03804760 9.20715900 9.84103380 -0.04920650 -0.10975076 -0.04318694 +H 9.45403360 9.79707540 10.03844740 0.46129844 -0.11245862 -0.04096067 +H 11.41560560 10.89650580 9.79074160 0.05874976 0.80725245 -0.13533040 +H 11.82977100 9.79237760 10.76938360 0.06025516 -0.02487082 0.13094888 +O 8.50843380 10.02113600 10.07446460 -0.41587287 0.21418329 0.06275149 +O 11.36643820 9.95028580 9.93197660 -0.11522398 -0.77435554 0.02577763 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=0.1 energy=-28.62252095 stress="0.00014841951687028388 -1.3563716832385826e-05 -3.336024212693343e-05 -1.3563716832385826e-05 0.00019459772783622434 2.7129537053347073e-05 -3.336024212693343e-05 2.7129537053347073e-05 0.00012426302282490527" free_energy=-28.62252095 pbc="T T T" +H 7.77527300 9.34681000 9.98123260 -0.31091313 -0.22624334 0.08501119 +H 9.23888600 9.60153460 10.39963380 0.11160013 -0.00554440 0.05472260 +H 12.30658960 9.65874180 9.93096620 -0.06593210 0.00263535 0.00583769 +H 11.03149020 10.05830720 9.15980180 -0.22365367 0.12171870 -0.57400922 +O 8.54619700 9.88827520 9.77793400 0.22269734 0.23373590 -0.14873322 +O 11.36895960 9.89132160 10.04484500 0.26620143 -0.12630221 0.57717096 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=0.1 energy=-70.44976011 stress="0.00016956418316998575 9.720882702821675e-05 3.36064634204404e-05 9.720882702821675e-05 0.0003207957620448633 9.725169995440243e-06 3.36064634204404e-05 9.725169995440243e-06 0.0003390924839040068" free_energy=-70.44976011 pbc="T T T" +C 9.57773000 10.97777740 9.31911440 0.09312835 -0.09912202 0.40250476 +C 10.31794420 11.78730220 10.37913140 0.26540506 -0.10470371 -0.44116321 +H 11.76659840 9.02790440 10.07046940 -0.15316260 -0.02979703 -0.00794728 +H 13.22015420 8.71690300 10.47828720 0.19642345 -0.17930354 0.09533621 +H 10.23858680 10.67411680 8.50881720 0.19539265 -0.06878045 -0.20340612 +H 8.70678360 11.49751800 8.93698080 -0.31792944 0.20227785 -0.15753533 +H 9.66786300 12.03104180 11.21193300 -0.28496464 0.09960033 0.35570505 +H 11.20881720 11.25339040 10.73246860 0.00292308 -0.02000868 0.03178941 +H 10.65197100 12.72524860 9.91345260 -0.00157780 0.02367152 0.01758182 +N 9.04374160 9.69270140 9.91434540 0.30916264 0.22378925 -0.17296784 +O 12.66113460 9.42044960 10.12318200 -0.03942119 0.20909060 -0.08438660 +O 9.85307220 8.76388500 10.07730980 0.17998437 -0.25661530 0.05074000 +O 7.85497480 9.64120080 10.21647880 -0.44536393 -0.00009883 0.11374914 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=0.1 energy=-70.35768053 stress="0.0003366620839409518 1.3241461474707347e-05 -4.001150632693092e-06 1.3241461474707347e-05 0.00020296885860038636 0.00012375646818575773 -4.001150632693092e-06 0.00012375646818575773 0.00024728090826976073" free_energy=-70.35768053 pbc="T T T" +C 8.29319840 10.00593340 9.54796680 0.04394214 -0.02793565 -0.03221173 +C 7.69408960 11.37090500 9.79368720 -0.08678169 0.18472852 -0.11834542 +H 12.27359260 9.13827400 10.44519940 0.02357476 -0.01023859 -0.01047478 +H 13.38051440 8.13828020 10.79454700 0.12999251 -0.54752314 0.41868216 +H 8.27236000 9.74222060 8.48408020 0.01446315 -0.03171083 -0.10189661 +H 7.82320300 9.21553560 10.13315160 -0.06071367 -0.14001117 0.10866735 +H 7.70959060 11.63135540 10.85423940 0.02275153 0.02498513 0.22227841 +H 8.23422160 12.14302680 9.23436040 0.04221589 0.02503156 -0.04373109 +H 6.64912680 11.37589840 9.46153640 -0.07817769 -0.03243262 -0.03212225 +N 9.75684780 9.98938340 9.92072600 -0.30917030 0.16094899 -0.21531233 +O 13.19172040 8.88388040 10.22259800 -0.15932545 0.54409112 -0.41079958 +O 10.48674520 10.80907320 9.36347360 0.23331829 0.26174583 -0.17093811 +O 10.13169800 9.15766020 10.75365080 0.18391053 -0.41167915 0.38620399 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=0.1 energy=-70.34375503 stress="0.0002653413702839622 5.0791148081643514e-05 -8.279352493220455e-05 5.0791148081643514e-05 0.0003095433010078286 -6.688213934022723e-06 -8.279352493220455e-05 -6.688213934022723e-06 0.00025763134016641373" free_energy=-70.34375503 pbc="T T T" +C 8.29050920 10.11690840 10.17224100 0.10361413 -0.17045522 -0.06230450 +C 8.44097600 8.98789540 11.17165600 -0.07328035 0.10417533 0.04560981 +H 12.34048200 9.56536980 10.06613620 -0.32430801 0.43353364 -0.07652313 +H 12.82466180 8.51726480 11.06042300 0.01041450 -0.08729305 0.23641453 +H 7.90556500 11.02865120 10.63823520 -0.07845900 0.17779570 0.09266001 +H 7.65984120 9.86073900 9.31447540 0.01311251 0.00957513 -0.03027440 +H 8.85247580 8.09256980 10.69934440 0.08190539 -0.15639944 -0.10175825 +H 9.09252720 9.27592740 12.00272360 0.04220803 0.03582899 0.05518433 +H 7.45187060 8.73602720 11.57544040 -0.04799564 -0.00380296 0.02018306 +N 9.62621460 10.53569540 9.58150260 -0.91536518 -0.04373541 -0.73688994 +O 12.92098440 8.79629560 10.13942920 0.31151983 -0.36202161 -0.16236846 +O 10.58268880 10.60743600 10.34497820 0.82748605 0.07175158 0.64293753 +O 9.64791500 10.79886660 8.37146520 0.04914774 -0.00895269 0.07712942 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=0.1 energy=-70.41050124 stress="0.000252048847023096 4.861141336659305e-05 -2.22059787529762e-06 4.861141336659305e-05 0.00021830796022061143 3.197664934994413e-05 -2.22059787529762e-06 3.197664934994413e-05 0.0003085055877005592" free_energy=-70.41050124 pbc="T T T" +C 9.83830420 10.27182300 8.98306360 -0.06869048 -0.21098182 0.06282382 +C 8.53760080 10.41872360 8.22855100 -0.24699718 0.14526811 -0.11116496 +H 11.82783120 8.75265660 10.58520720 -0.26290548 -0.04654801 0.15400245 +H 13.36132120 8.62886000 10.52453520 0.28717558 -0.10491265 0.15994025 +H 10.48959640 11.13272740 8.84768620 0.21228256 0.27853788 -0.04462928 +H 10.38520360 9.36030500 8.73424780 0.05905282 -0.08565226 -0.02428672 +H 7.88170840 9.55431220 8.38195540 -0.04035833 -0.10563081 0.04802031 +H 7.99832200 11.32620980 8.53383500 0.04429366 -0.01996774 0.01425905 +H 8.74657960 10.49029560 7.15510980 0.05679429 0.00917939 -0.09247473 +N 9.57452440 10.21411340 10.46616200 0.03769541 -0.03680017 -0.04423304 +O 12.59860820 8.94099600 10.02263360 -0.02670658 0.15161757 -0.33861677 +O 9.02097780 11.18123120 10.98527120 -0.22974301 0.39042468 0.09115001 +O 9.91653100 9.19374700 11.08364780 0.17810673 -0.36453419 0.12520960 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=0.1 energy=-70.27196786 stress="0.00024425531175495234 -4.3316672518505894e-05 -8.786473861396643e-05 -4.3316672518505894e-05 0.0003322345508538331 -4.846005052878125e-05 -8.786473861396643e-05 -4.846005052878125e-05 0.0002983325270102456" free_energy=-70.27196786 pbc="T T T" +C 9.25996060 9.17501380 10.10111700 0.51792602 0.30775799 0.08739041 +C 10.32613080 9.04546060 9.01701860 -0.00211076 -0.06689145 0.28466128 +H 13.25945140 9.18178960 11.55735200 -0.02133677 0.04599001 0.04762299 +H 14.24886180 8.49651240 10.61539060 0.50639747 -0.12946786 -0.08170595 +H 9.67467280 9.00333420 11.10249780 -0.00328265 -0.03606347 -0.02857676 +H 8.40610620 8.53718580 9.91599880 -0.37893301 -0.29780467 -0.08955198 +H 9.90843500 9.26691600 8.03459680 -0.10408655 0.04757619 -0.23721757 +H 11.17695100 9.70613540 9.21881720 0.03329497 0.04005432 0.01444558 +H 10.70734600 8.01629540 9.01799580 0.00850442 -0.03516839 -0.01324618 +N 8.72495300 10.58718540 10.11865160 -0.14474406 -0.28743734 -0.16671153 +O 13.31480240 8.70865180 10.71049740 -0.51220595 0.10886614 0.03939515 +O 9.27635200 11.40229820 10.85913120 0.30642757 0.30450542 0.34574079 +O 7.78092260 10.84036420 9.36043460 -0.20585071 -0.00191690 -0.20224622 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=0.1 energy=-70.32107155 stress="0.0002801023084308384 3.184620805072229e-05 -9.117310045821385e-05 3.184620805072229e-05 0.0002851364787559382 0.0001090930536189734 -9.117310045821385e-05 0.0001090930536189734 0.00022926589068350488" free_energy=-70.32107155 pbc="T T T" +C 8.60725880 9.45057100 10.16977860 -0.33248956 0.02903821 0.03408269 +C 7.93559940 10.14888240 11.35036880 0.29165212 0.20011040 -0.24204288 +H 12.46449720 9.29078320 10.11880360 -0.13077410 0.12418991 -0.03068298 +H 13.21695620 8.26779880 10.97359460 0.05159339 -0.15987942 0.42434778 +H 7.88533700 9.18581940 9.38768620 0.01544300 0.00873545 -0.00229223 +H 9.17104340 8.57247120 10.48517280 0.15153648 -0.16101584 0.05667749 +H 8.68208560 10.44142140 12.09860820 0.02849070 0.00779806 0.05880485 +H 7.39908780 11.04546960 11.01344300 -0.03436298 0.01779610 0.00531686 +H 7.22161120 9.47152560 11.81670040 -0.18771500 -0.19959970 0.10776693 +N 9.59727960 10.38198740 9.52500920 -0.03894276 -0.42998406 0.53967547 +O 13.16253260 8.61432380 10.07664260 0.04706066 0.03079314 -0.40838745 +O 9.22120920 11.04529400 8.57008120 -0.29894054 0.49683928 -0.73012701 +O 10.72015240 10.44610540 10.04343880 0.43744860 0.03517846 0.18686048 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=0.1 energy=-70.31487597 stress="0.0003199185741108026 -5.313964696194873e-06 -4.896289146999891e-05 -5.313964696194873e-06 0.00032756147055619305 4.275330766329455e-05 -4.896289146999891e-05 4.275330766329455e-05 0.0002621538752639375" free_energy=-70.31487597 pbc="T T T" +C 8.46606980 10.50770040 10.64787100 0.08849316 0.20278775 -0.02878663 +C 8.48129600 9.15638820 11.31873180 -0.07412552 -0.30083362 0.20138346 +H 12.47719940 9.40605580 9.97540540 -0.00906704 -0.00267582 -0.00768608 +H 12.89921360 8.23666900 10.87926500 -0.12827644 -0.20776291 0.25535538 +H 8.76043840 11.30833420 11.33571220 0.00907802 0.05852548 0.07465552 +H 7.51183040 10.74366220 10.17863300 -0.20618573 0.02474126 -0.07595873 +H 8.22579100 8.35479960 10.61404440 -0.03544319 -0.02159546 -0.05075381 +H 9.46350060 8.94044360 11.75285940 0.09169555 0.01849366 0.02706603 +H 7.74082040 9.14232860 12.13158720 -0.00345256 0.01960553 -0.02495336 +N 9.48462760 10.54646140 9.54027420 0.39132117 -0.04419805 0.13228862 +O 13.23246080 8.82715060 10.19286220 0.12609524 0.20628519 -0.26413739 +O 10.68156340 10.51582940 9.88114260 -0.02735959 0.01656689 0.12015334 +O 9.08897200 10.58278420 8.37714700 -0.22277308 0.03006008 -0.35862635 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=0.1 energy=-70.30724487 stress="0.0002588905459080333 -3.319627144068735e-05 0.00010871098587934158 -3.319627144068735e-05 0.00034252836602120514 8.41106768445488e-05 0.00010871098587934158 8.41106768445488e-05 0.00023847505639498095" free_energy=-70.30724487 pbc="T T T" +C 9.77197900 9.81055660 10.54327620 0.22606494 0.08960327 0.13492815 +C 9.99694640 10.97518280 11.50402200 0.15354130 -0.09815250 -0.24347044 +H 13.15323440 7.78607620 10.95280660 -0.00460685 -0.12914073 0.05606841 +H 13.71289580 8.95928460 10.15267380 0.39318014 0.18987757 -0.28400079 +H 9.33023520 8.95613980 11.05926600 -0.12556883 -0.14690113 0.07141648 +H 10.69569960 9.50822280 10.03973960 0.02568532 0.02953283 -0.03380112 +H 10.41978160 11.83822660 10.97273360 -0.00429020 0.03857454 -0.00496387 +H 9.06178840 11.26749660 11.98390940 -0.18797364 0.07130510 0.11262394 +H 10.71492620 10.66897100 12.27392920 0.03925304 -0.04696144 0.04290448 +N 8.78809660 10.21148340 9.47991040 -0.30278104 -0.20144609 0.78687241 +O 12.94388640 8.68871600 10.66514980 -0.39162530 -0.05257443 0.22100031 +O 7.58970280 10.20716260 9.80467460 -0.12852370 -0.00224364 -0.02312474 +O 9.22748800 10.55006140 8.38745920 0.30764482 0.25852666 -0.83645320 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=0.1 energy=-70.46597964 stress="0.00027371352465562084 0.0001218090798894274 1.7615979183310776e-05 0.0001218090798894274 0.00019183327606324288 1.944915410414657e-05 1.7615979183310776e-05 1.944915410414657e-05 0.0003857151964253653" free_energy=-70.46597964 pbc="T T T" +C 10.23530720 10.86037700 9.49614240 0.13624553 -0.19295786 0.22674713 +C 10.88219260 11.42991260 10.75678480 0.22506127 -0.15871860 -0.32113833 +H 11.55317240 8.37291720 9.88274960 -0.10812487 -0.01956643 0.03106436 +H 12.93506300 7.69396960 9.80250560 0.28101212 -0.49000464 -0.00725848 +H 10.97162980 10.37450340 8.84547940 0.04737776 0.01993167 -0.01572410 +H 9.65661940 11.60767720 8.95653040 -0.13966626 0.15960232 -0.11678808 +H 10.12665760 11.78524860 11.45312440 -0.24930049 0.13443319 0.23921078 +H 11.51925060 10.67874500 11.23951340 -0.00229972 -0.03506946 0.02404775 +H 11.51768520 12.27753820 10.46969420 0.02875525 0.02644966 -0.00645267 +N 9.24346920 9.78691580 9.88792060 -0.29503224 0.89552989 -0.13487622 +O 12.51259140 8.55678200 9.80686700 -0.17251781 0.50240679 -0.01400154 +O 9.65668060 8.63421780 10.02822680 0.27278606 -0.81252445 0.09834473 +O 8.07490100 10.14350620 10.07960980 -0.02429660 -0.02951208 -0.00317533 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=0.1 energy=-70.32887997 stress="0.00028371031888671034 -5.356468749191226e-05 2.3064442159659307e-05 -5.356468749191226e-05 0.00028004965505985243 1.2763262011518674e-05 2.3064442159659307e-05 1.2763262011518674e-05 0.0003001386637135481" free_energy=-70.32887997 pbc="T T T" +C 9.79540700 10.49287900 10.94992200 0.09153201 -0.24146581 0.00754457 +C 8.85091820 11.63684520 11.24518440 -0.12342974 0.07387140 -0.09030089 +H 12.21773780 8.09047620 9.91049560 -0.12922573 -0.21863321 -0.20510140 +H 13.39098120 8.90757520 10.44160140 0.46359846 0.09925397 -0.04494080 +H 9.72833860 9.67785180 11.67929520 -0.02049833 0.03014613 0.01959420 +H 10.83587680 10.81386340 10.85627500 0.10316659 0.05992233 0.01889392 +H 8.91024280 12.40771460 10.46592840 0.00246631 0.01351639 -0.01752371 +H 7.81423120 11.28690140 11.32586160 -0.06695330 -0.01444643 -0.00986430 +H 9.12957360 12.09093360 12.20051480 0.04359863 0.07877980 0.14720846 +N 9.46603680 9.87044560 9.61478320 -0.08531160 -0.04765818 0.24851574 +O 12.44989800 8.75201720 10.57657060 -0.35274406 0.12298197 0.25302129 +O 8.87753780 8.78079020 9.61222000 -0.05637382 -0.20372749 0.03508272 +O 9.78625940 10.50368760 8.60660900 0.13017457 0.24745911 -0.36212980 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=0.1 energy=-83.14174038 stress="0.0001956685523494065 3.8420352163960375e-05 -5.4454439583843424e-05 3.8420352163960375e-05 0.000139052790502434 3.8856652376387e-05 -5.4454439583843424e-05 3.8856652376387e-05 0.0002373871675958486" free_energy=-83.14174038 pbc="T T T" +C 9.60719240 10.46234620 9.42666100 -0.06592312 0.02575595 0.12761622 +C 9.10180380 10.72200780 10.85500860 -0.02361103 -0.07029558 -0.10714007 +C 11.03739000 10.94473700 9.19962140 -0.25235880 0.05329972 -0.16389415 +H 11.42941160 7.53558580 9.63260400 -0.11702343 -0.00707813 0.02016870 +H 12.84407320 6.94893180 9.60048820 0.18785367 -0.28282638 0.06928807 +H 9.53168000 9.38308080 9.21405680 -0.00024224 -0.10666915 -0.02072473 +H 8.92178720 10.95399600 8.71788400 -0.04205373 0.05452910 -0.07119914 +H 9.23021560 11.78703020 11.09206620 0.02148923 0.16047739 0.03165372 +H 9.74231000 10.17842940 11.56814440 0.02380772 -0.04370720 0.05404287 +H 11.10936880 12.02834760 9.34387320 0.01264307 0.19255663 0.03683701 +H 11.73333780 10.46692500 9.88663000 0.24395617 -0.18890094 0.23682161 +H 11.37901800 10.72093580 8.18310960 0.04627173 -0.03540818 -0.11353436 +H 7.53292700 9.39141040 10.91519940 -0.03053520 -0.08401386 -0.00592900 +H 7.08002580 10.91644580 10.55369140 -0.24486645 0.20787644 -0.24315031 +N 7.70551120 10.37349060 11.13898000 0.31745242 -0.17001016 0.24155338 +O 12.34498380 7.74931520 9.39201480 -0.07685998 0.29441434 -0.09240983 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=0.1 energy=-83.43162751 stress="0.00011369243417685501 1.0499635172307216e-05 -3.808552016539325e-05 1.0499635172307216e-05 0.0001617674148001149 2.1659041549784176e-05 -3.808552016539325e-05 2.1659041549784176e-05 0.00023398858473718656" free_energy=-83.43162751 pbc="T T T" +C 9.15088880 11.25611860 10.38351140 -0.05616863 0.06631870 0.11136035 +C 9.55017680 9.81253160 10.08277840 -0.08276916 0.15881967 -0.27855187 +C 8.85887580 11.48615740 11.86939240 -0.00323880 -0.19280287 -0.22148260 +H 11.46049180 8.42102900 9.06312300 -0.35082098 0.10891946 -0.19342242 +H 12.52804980 7.29256460 9.11649040 0.07196372 -0.23048354 -0.10900958 +H 9.97586540 11.91588760 10.07181680 0.08784991 0.07005600 -0.03891444 +H 8.27877340 11.54387380 9.77349080 -0.03798443 -0.01153916 -0.03694781 +H 8.71047940 9.13916320 10.28282480 -0.16810161 -0.15836844 0.06696791 +H 10.35213280 9.51194540 10.76302540 0.24228239 -0.06654373 0.16131770 +H 8.01216180 10.87406440 12.20606540 -0.10821047 -0.04538280 0.03458949 +H 9.72519980 11.20371020 12.47727040 0.14928947 -0.02011900 0.12039276 +H 8.62525180 12.53208900 12.08160220 -0.06013311 0.20006079 0.02331301 +H 10.57728280 10.32924920 8.37478720 0.15855949 0.19126690 -0.10589608 +H 9.22402740 9.47154200 8.05963760 -0.19056863 -0.00927105 -0.12485332 +N 10.00799760 9.55081900 8.70234020 0.05511280 -0.12797267 0.30813716 +O 12.28374000 8.13476840 9.52119060 0.29293804 0.06704175 0.28299976 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=0.1 energy=-83.14797994 stress="0.00016498395780361146 -1.186897858396212e-06 5.983420851075248e-05 -1.186897858396212e-06 0.00021130357640030794 -2.37429628582432e-05 5.983420851075248e-05 -2.37429628582432e-05 0.00016491424638818446" free_energy=-83.14797994 pbc="T T T" +C 9.82198000 10.20789720 10.70799360 0.11067135 0.07717372 -0.30416596 +C 8.90812300 10.93004060 9.70821220 0.00188701 -0.00600108 0.23504354 +C 11.25838400 10.72368460 10.67331900 -0.05217268 0.05831212 -0.02680347 +H 11.40475560 7.76439920 9.63238960 -0.41746707 0.02676415 0.39351325 +H 12.88632320 7.41766780 9.45886960 -0.02825813 0.02123380 -0.02900989 +H 9.40430000 10.30980360 11.71477840 -0.11442237 0.03367416 0.27417945 +H 9.79909640 9.13096220 10.47676260 -0.01486393 -0.15175533 -0.01203946 +H 9.31983600 10.82477080 8.69936440 0.12936840 -0.03785445 -0.24432386 +H 8.91979540 12.00900480 9.92641780 0.00905376 0.10383357 0.02861281 +H 11.70200980 10.60898460 9.67571100 0.00988306 -0.02473782 -0.08250368 +H 11.30025000 11.78854980 10.93916320 -0.01133047 0.10334806 0.01766713 +H 11.90129080 10.18717380 11.37741500 0.10813875 -0.10403723 0.14252361 +H 7.07773200 10.59987940 10.58854040 0.01561123 0.02408897 -0.02220116 +H 7.44698560 9.50927060 9.42819080 0.01707967 -0.10866869 -0.05477764 +N 7.51478920 10.49978440 9.66716920 -0.21281223 0.03258815 0.06539938 +O 12.11014940 7.75578160 8.97853100 0.44963363 -0.04796210 -0.38111405 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=0.1 energy=-83.15224022 stress="0.00016868656457179532 2.967788281435395e-05 5.5948319827087076e-05 2.967788281435395e-05 0.00022577914650843972 4.358081318471328e-05 5.5948319827087076e-05 4.358081318471328e-05 0.00017880022481975793" free_energy=-83.15224022 pbc="T T T" +C 9.25136060 9.78341140 10.23563200 -0.19094479 0.03678722 -0.10606714 +C 9.33135340 11.31621400 10.15795640 0.05444653 -0.12939760 0.26558349 +C 8.35200140 9.17576420 9.15137460 0.13275314 0.45505133 0.13494986 +H 11.61171420 7.53513480 9.39172260 -0.08298832 -0.08165477 -0.01090134 +H 13.14422800 7.58129020 9.41409680 0.36068424 -0.25758186 0.00414665 +H 10.27006740 9.38184180 10.15245520 0.14463104 -0.04961218 -0.00992897 +H 8.88154320 9.49471520 11.23292620 -0.01957035 -0.01306042 0.07563477 +H 8.32589580 11.74388180 10.28843120 -0.10885224 0.03642410 -0.00539593 +H 9.65872420 11.60628600 9.15045140 0.07316320 0.06892083 -0.12886584 +H 7.32729940 9.56428000 9.22827040 -0.10400001 0.00485508 0.01588512 +H 8.72246160 9.43882640 8.15205840 0.04494281 -0.01752380 -0.12493803 +H 8.30277340 8.09041900 9.22071060 -0.01379416 -0.36469853 0.02369804 +H 11.17382220 11.60348120 11.01367320 0.00349089 0.02571288 0.03128196 +H 9.94502760 11.73799380 12.07161440 -0.24132059 -0.18642874 0.71160819 +N 10.22213500 11.96403460 11.13147120 0.21897460 0.13407179 -0.86861241 +O 12.36429880 8.14784880 9.40045560 -0.27161597 0.33813469 -0.00807842 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=0.1 energy=-83.15680958 stress="0.00017937996115340645 2.032433851377792e-05 -2.1815728394880348e-05 2.032433851377792e-05 0.00019051697299613974 -1.6419962480081647e-05 -2.1815728394880348e-05 -1.6419962480081647e-05 0.00019067282347901305" free_energy=-83.15680958 pbc="T T T" +C 9.70858200 10.42447520 9.60803920 -0.00638083 -0.04236048 -0.08206513 +C 8.80828100 10.87919160 10.75825960 -0.07670971 -0.08747302 0.12414971 +C 11.12424480 10.06856120 10.05899780 -0.28929063 0.04106327 0.31091965 +H 11.91114040 7.61909540 9.39830140 -0.14467318 0.20733265 0.11334909 +H 13.24408300 6.88077500 9.50812300 0.35514587 -0.02887612 0.21430142 +H 9.24002440 9.56015240 9.10764900 -0.00504299 -0.03754589 -0.02900324 +H 9.74760380 11.22671700 8.85429160 0.02774919 0.06762777 -0.06313538 +H 9.30006380 11.69641320 11.30355580 0.10626492 0.13754281 0.07276197 +H 8.69873360 10.06059180 11.49085980 0.03216070 -0.03432646 -0.00862379 +H 11.61059560 10.92641620 10.54257480 0.06788029 0.07652372 0.02380786 +H 11.10126140 9.25893820 10.80737800 0.02003908 -0.04374459 0.00937124 +H 11.75361580 9.76068000 9.22464680 0.19649731 -0.08084422 -0.28149297 +H 6.94528080 10.60171240 9.92154800 -0.00349728 -0.04739210 0.00870829 +H 7.51393980 12.12391260 9.76169720 0.01096267 0.14286594 -0.09184272 +N 7.46492760 11.33664160 10.40846900 -0.08747804 -0.08233739 0.01603163 +O 12.43355780 6.91584040 8.98675760 -0.20362737 -0.18805587 -0.33723763 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=0.1 energy=-83.14103164 stress="0.0001018375364374809 -4.897646675234771e-05 -3.305325974208599e-05 -4.897646675234771e-05 0.0001794250373323136 2.5711990466712972e-05 -3.305325974208599e-05 2.5711990466712972e-05 0.00022421239664615136" free_energy=-83.14103164 pbc="T T T" +C 9.76232440 10.25863120 9.64166440 -0.04902138 0.19256814 0.08230539 +C 8.83903600 10.90334240 10.68556340 0.16832095 -0.10767632 -0.03483769 +C 10.93052140 11.15579320 9.24231040 0.00308876 -0.20072745 0.03746615 +H 11.63220220 7.64096380 9.38503360 -0.92829622 -0.39512391 -0.00698114 +H 13.10752700 7.24944040 9.49510260 -0.07024838 0.08293511 -0.01726602 +H 10.14223820 9.31450840 10.05305680 0.08629466 -0.17915586 0.09804396 +H 9.16548760 9.99461420 8.75792040 -0.10173049 -0.04066854 -0.16709947 +H 8.45204320 11.85108840 10.28973600 -0.05747775 0.17954316 -0.07383183 +H 9.43264940 11.16636220 11.57511440 0.05260995 0.03466936 0.06430819 +H 10.57655540 12.09357800 8.80619360 -0.09234449 0.22636564 -0.11420277 +H 11.54504660 11.40549860 10.11509620 0.09069518 0.04093725 0.12491602 +H 11.58713100 10.66409380 8.51477560 0.04110105 -0.04222060 -0.05519760 +H 8.00714680 9.21928220 11.53124320 0.02367078 0.05593723 0.00653603 +H 7.09586600 9.87000940 10.34125480 -0.03502482 0.01853453 -0.04855341 +N 7.69746000 10.11161120 11.13264800 -0.13835675 -0.16721241 0.08994584 +O 12.51099100 8.01113500 9.37755480 1.00671894 0.30129467 0.01444833 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=0.1 energy=-83.16243692 stress="0.0002095030383306914 2.0768783895613814e-05 1.133340716888833e-05 2.0768783895613814e-05 0.00021911998055788883 -1.8116960154808922e-05 1.133340716888833e-05 -1.8116960154808922e-05 0.00018195145667176124" free_energy=-83.16243692 pbc="T T T" +C 9.64144300 11.23821300 9.75184360 0.27301053 -0.47924078 -0.09986672 +C 9.07281920 10.00614040 10.47542480 -0.00733019 0.11148269 -0.13650726 +C 11.17384500 11.22375060 9.67954300 -0.18572185 0.11535204 0.14378328 +H 11.40409360 7.55706140 9.80081340 -0.46285693 -0.12887001 0.26064370 +H 12.84277600 7.11246160 9.52933760 0.07932384 -0.07112004 0.00510544 +H 9.22139200 11.26776760 8.73601360 -0.07054391 0.04777424 -0.13723134 +H 9.29084520 12.13849240 10.26246840 -0.09444958 0.29550885 0.17359332 +H 9.53069640 9.93416800 11.47114280 0.05515165 -0.01585531 0.17774415 +H 9.37587820 9.09197620 9.93760400 0.03948158 -0.01904740 -0.06438317 +H 11.60885080 11.20589620 10.69068400 0.02802309 -0.00468348 0.02640419 +H 11.55240460 10.34360860 9.14858780 0.01266973 -0.13720841 -0.06595210 +H 11.56145420 12.11574840 9.17229780 0.01889455 0.08748035 -0.05530946 +H 7.15251580 10.01164540 9.73920240 -0.06989912 0.01247087 -0.15807121 +H 7.30317260 10.76448680 11.18244340 -0.06324169 0.08094749 0.05119364 +N 7.61917240 9.95607400 10.64426580 0.07023340 -0.08531298 0.12887086 +O 12.21178800 7.82852260 9.35310120 0.37725492 0.19032189 -0.25001733 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=0.1 energy=-83.15324407 stress="0.00021780039445698548 3.6506087556561104e-06 2.1260614814733415e-05 3.6506087556561104e-06 0.0001666318909751002 6.713119427887735e-05 2.1260614814733415e-05 6.713119427887735e-05 0.00018986595238676448" free_energy=-83.15324407 pbc="T T T" +C 8.69917620 10.03757200 9.83224620 0.30809838 0.12283055 -0.19427654 +C 9.68670640 11.12037960 10.29403780 -0.23170891 -0.01315972 -0.00830237 +C 9.23672720 9.20746180 8.66643340 -0.06157544 0.02302572 -0.02394148 +H 12.45248740 6.97651340 10.19693520 -0.12555883 -0.50449420 0.10696271 +H 13.54377060 7.89365000 9.64616640 0.13173625 0.03084176 -0.05860194 +H 8.47233520 9.38728840 10.68177680 -0.05857421 -0.22007554 0.26595777 +H 7.75224600 10.51537800 9.55061820 -0.19601919 0.10866128 -0.06070901 +H 9.91374080 11.78762840 9.44906020 0.03911641 0.05286723 -0.10284198 +H 10.63688500 10.64728400 10.57382060 0.15009067 -0.07661357 0.04197726 +H 9.41503680 9.83471640 7.77890680 0.00274696 0.02202800 -0.00289963 +H 10.19054700 8.73054980 8.92826940 0.09676866 -0.04674285 0.03054338 +H 8.53101340 8.41697300 8.37338120 -0.02013773 -0.02395608 -0.01047882 +H 9.07328900 11.38491000 12.23386100 -0.03289194 -0.19257443 0.27764477 +H 8.36436620 12.41798240 11.19443120 -0.04693669 0.03857620 -0.04961979 +N 9.25099620 11.95837680 11.41402900 0.08154270 0.18620199 -0.15777444 +O 12.64887840 7.90196660 10.01982300 -0.03669709 0.49258365 -0.05363987 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=0.1 energy=-83.18746403 stress="0.00010553705365864742 6.593429752286147e-05 4.028145159662537e-07 6.593429752286147e-05 0.00016076540292504562 -5.0759222762464616e-05 4.028145159662537e-07 -5.0759222762464616e-05 0.00025564782601526277" free_energy=-83.18746403 pbc="T T T" +C 9.85905920 11.11700620 9.98965460 -0.02261251 -0.49846098 -0.48981762 +C 8.90603180 9.95767720 10.32167360 0.16230042 0.16328024 0.22979319 +C 9.81366480 11.49571020 8.50337500 0.28189298 -0.12670107 0.31096375 +H 11.22938860 7.85143240 9.57429600 -0.29954519 -0.16174647 -0.01426584 +H 12.74952340 7.84027140 9.49487500 0.51730548 -0.33979772 -0.07375082 +H 9.60819180 11.97694780 10.60677080 -0.12954150 0.39437129 0.30280840 +H 10.87999460 10.80719160 10.25760160 0.08450428 0.00689810 0.01655409 +H 9.10533060 9.11606700 9.64031800 0.04823224 -0.08137434 -0.07168975 +H 7.87179760 10.26331440 10.12066200 -0.20304662 0.04468064 -0.05824816 +H 10.11905860 10.64503880 7.88014180 -0.00181500 -0.09509796 -0.06302349 +H 8.81325800 11.80174140 8.19431840 -0.31220311 0.09267654 -0.08589459 +H 10.50257740 12.31815180 8.28410340 0.07188187 0.14919341 -0.04244378 +H 8.68401980 10.18063400 12.35390120 -0.05123244 0.13969186 0.11458274 +H 9.92333560 9.20539780 11.93370500 0.10202521 -0.02847235 0.04371243 +N 8.95865420 9.44923560 11.69911220 -0.00956428 -0.15206879 -0.21426240 +O 12.00207440 8.43015760 9.62296120 -0.23858184 0.49292758 0.09498185 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=0.1 energy=-83.21120539 stress="0.00014534361379192083 4.738697907231378e-05 4.526411074690924e-06 4.738697907231378e-05 0.00011715788232278268 4.334291182287111e-06 4.526411074690924e-06 4.334291182287111e-06 0.00024357523067908694" free_energy=-83.21120539 pbc="T T T" +C 8.88493340 10.04317900 10.51063800 0.07825185 0.06972686 0.02484674 +C 9.85687640 11.01875440 9.83078420 0.23426244 -0.29781717 0.03727506 +C 7.47302380 10.13482720 9.95451260 -0.12907911 0.10740790 -0.20000317 +H 11.29009900 7.63606560 9.61915860 -0.34851078 -0.22096877 0.11717554 +H 12.81027520 7.59860040 9.47144120 0.41305198 -0.26465230 0.05016414 +H 9.26522940 9.01578700 10.40469040 0.07540774 -0.12039748 -0.01394905 +H 8.87380940 10.25156760 11.59310640 0.00536227 0.02386609 0.07554867 +H 9.42124180 12.02326040 9.86364480 -0.08192285 0.28469368 0.03285075 +H 9.94092920 10.75841800 8.76397460 -0.01332846 -0.00039867 -0.07879309 +H 7.06483560 11.14882020 10.07696300 -0.00549404 0.07530197 0.00989806 +H 7.44280680 9.90632220 8.87717100 0.04313483 -0.01286565 -0.00909552 +H 6.78187380 9.44873860 10.45231340 -0.09797658 -0.16007256 0.11169950 +H 11.69563560 10.19742040 10.22595340 0.22249034 -0.46348707 -0.07774726 +H 11.18489800 11.25265360 11.38191940 0.04921866 -0.01468900 -0.02890799 +N 11.21736520 11.07743300 10.37335700 -0.37793411 0.52142969 0.09942181 +O 12.04406340 8.16571220 9.33383040 -0.06693419 0.47292248 -0.15038420 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2,4-trimethylbenzene perturbation=0.1 energy=-182.34170016 stress="0.0003635252957998974 9.339525246928381e-05 -4.843036591137855e-07 9.339525246928381e-05 0.00013021320951233793 -6.357852104291547e-05 -4.843036591137855e-07 -6.357852104291547e-05 0.0004568619717060348" free_energy=-182.34170016 pbc="T T T" +C 9.26077160 10.08780520 6.88404880 0.14035195 0.06117923 0.55476293 +C 8.55730400 9.53483940 8.12137100 -0.13152275 0.28510220 -0.32253630 +C 10.76499140 9.58279520 11.10683440 0.19452883 0.01428405 -0.03610839 +C 10.52802440 10.97556680 11.15861080 0.09285197 -0.02815246 -0.03314306 +C 8.51536500 9.14492540 11.96992460 -0.29261462 0.10842699 0.10971048 +C 9.75750840 8.70245300 11.51245520 0.14127548 0.22654286 -0.06062066 +C 9.28511100 11.41898100 11.60753480 -0.40715347 -0.14527651 0.15703895 +C 8.28290020 10.52218640 12.00935520 0.37194483 0.18069950 -0.14906397 +C 12.09108320 9.05544340 10.62105340 -0.28917174 0.03092173 -0.18494245 +C 11.58457540 11.95798220 10.74178860 0.00303311 -0.05825204 0.09296865 +C 7.47117420 8.17174680 12.44032440 -0.01222543 -0.10791397 0.10621145 +H 8.94538820 11.10398820 6.64546020 -0.04636410 0.15135983 -0.05252362 +H 9.15066340 9.43185920 6.02698780 -0.04822142 -0.25631856 -0.33188522 +H 8.93198620 8.54535740 8.36876840 0.10926502 -0.32345215 0.08149463 +H 8.69086800 10.19160240 8.98557100 0.04357069 0.09672138 0.11742792 +H 7.48205640 9.46432760 7.90768840 -0.02562336 -0.03274592 0.01058065 +H 9.95214520 7.63637360 11.46956660 0.06955166 -0.34015797 -0.01515018 +H 9.08453080 12.49094940 11.65516600 0.01221103 0.07156616 -0.01760927 +H 7.32712200 10.90741020 12.35974800 -0.14401365 0.02417358 0.04462796 +H 12.11189880 7.96261440 10.65425720 0.03052450 -0.16235046 0.02238322 +H 12.28870020 9.35779060 9.57905300 0.01018725 0.01084937 0.02648876 +H 12.92206160 9.43435420 11.22327640 0.18203826 0.08764577 0.14522442 +H 12.50486120 11.83247660 11.32858400 0.09880112 -0.01791366 0.07995373 +H 11.86608400 11.82820040 9.69200940 0.04912383 -0.03477291 -0.22437936 +H 11.24389040 12.98924940 10.87184140 -0.07177666 0.13653692 0.02667347 +H 7.42655260 7.28209100 11.79984460 0.00827715 -0.09154803 -0.07720758 +H 7.68851440 7.81637340 13.46172720 0.02002697 0.00927986 -0.00187997 +H 6.47027040 8.61979220 12.46331340 -0.05566926 0.07520184 -0.01904000 +N 10.75306820 10.16736180 7.14461220 -0.53707723 0.42693530 -0.14094538 +O 11.23415100 11.28797720 7.35824280 0.12159446 0.17904835 0.05790691 +O 11.37965700 9.11050780 7.14545120 0.36227559 -0.57762027 0.03358128 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2,4-trimethylbenzene perturbation=0.1 energy=-182.29948205 stress="0.0002983896243357292 4.824143543013807e-05 -7.4954220677640796e-06 4.824143543013807e-05 0.0003349802468918913 -2.926353398952306e-05 -7.4954220677640796e-06 -2.926353398952306e-05 0.00044515613368760503" free_energy=-182.29948205 pbc="T T T" +C 9.43570340 9.90623540 6.86698080 -0.17850090 -0.01514069 0.08512182 +C 8.61425480 9.34297580 8.01737180 0.28463233 0.02549059 -0.03062382 +C 9.08313500 10.82882740 11.51145120 0.15191454 -0.47582750 0.11012999 +C 10.33655300 11.02560500 10.89445720 0.10685392 0.10989680 -0.07618245 +C 9.72880420 8.52207060 12.08303220 -0.03889270 -0.24777460 0.12898474 +C 8.81136420 9.57409620 12.09273700 -0.15850562 0.49096229 -0.12282372 +C 11.25466300 9.96887560 10.87769680 0.02343958 0.04922052 -0.03916663 +C 10.96115220 8.74174780 11.46184740 0.07681960 -0.25263691 0.05125286 +C 8.06285040 11.92657260 11.54206020 -0.07810629 -0.20143677 -0.01994977 +C 10.69377760 12.34522340 10.26753800 -0.08976091 0.03290407 0.08394110 +C 9.38456720 7.18667940 12.70841700 -0.35140922 0.52180892 -0.21561377 +H 9.15109140 10.92684800 6.60212200 -0.01155756 0.11749590 -0.01292633 +H 9.37743460 9.26607900 5.98077420 0.00922800 -0.09832095 -0.12103226 +H 8.92985640 8.32363100 8.25735900 0.02923510 -0.11812784 0.01382103 +H 8.72843940 9.95352500 8.91842140 -0.00497783 0.08118577 0.11346978 +H 7.56110260 9.33110160 7.73390020 -0.24628035 -0.00964364 -0.08260584 +H 7.83802580 9.43718280 12.57166060 -0.04134796 -0.06485661 0.04510204 +H 12.22127200 10.10646700 10.38858080 0.01603817 0.04922814 -0.02257724 +H 11.70026900 7.93482020 11.44038400 -0.00527075 0.04982458 -0.03320356 +H 7.15153220 11.60623600 12.05670540 -0.11646158 -0.02818996 0.06866905 +H 8.44215940 12.81713000 12.04706180 0.11791012 0.26922876 0.16129200 +H 7.78301820 12.24211260 10.52949020 -0.05396960 0.06145951 -0.18298165 +H 9.98116040 12.63531800 9.48264980 -0.09349723 0.01755952 -0.07811491 +H 10.68480280 13.15897800 11.00889300 -0.00474047 0.04599410 0.05268928 +H 11.68435340 12.31714320 9.80761240 0.15508769 -0.03836104 -0.05700507 +H 8.79353320 7.31793600 13.62376900 -0.02112978 0.01111601 0.08751826 +H 8.77666000 6.58131640 12.02266220 -0.05980663 -0.09396931 -0.09500991 +H 10.27297500 6.61808020 12.94983140 0.46064812 -0.27932569 0.12422935 +N 10.89898540 9.96370900 7.21689920 0.03369389 0.06201351 0.03353696 +O 11.45207820 11.07293420 7.19829020 0.02805507 0.07959825 -0.00627438 +O 11.45147060 8.89675220 7.50614240 0.06065925 -0.15137574 0.03633307 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2,4-trimethylbenzene perturbation=0.1 energy=-182.31240498 stress="0.00040712206228193644 3.121060396888797e-05 -2.3922362555048462e-05 3.121060396888797e-05 0.00019404710190113893 6.300840911633904e-06 -2.3922362555048462e-05 6.300840911633904e-06 0.00035745835544275596" free_energy=-182.31240498 pbc="T T T" +C 9.81760200 10.06814200 6.94094680 0.06578770 0.13202228 -0.05402938 +C 8.68005260 9.31216640 7.59318640 0.27087758 0.09482191 0.37736549 +C 10.74973100 9.95158540 11.62387100 -0.10529228 0.13758267 -0.03174874 +C 10.10475020 11.18557600 11.36287560 -0.21365620 -0.30161438 0.06195255 +C 8.59489820 8.76358580 11.49806780 0.24563929 0.30880785 -0.01748264 +C 9.97939240 8.78126260 11.68850040 0.31843895 -0.04777378 0.03940444 +C 8.71366400 11.16698480 11.15457140 0.39867753 -0.04432919 0.06927866 +C 7.97654760 9.98319040 11.21823380 -0.23287941 0.25068984 -0.07265025 +C 12.24345820 9.89968420 11.80689180 -0.23734580 0.00240838 -0.18017886 +C 10.88515960 12.46833500 11.31479460 -0.39520860 -0.07392113 -0.45053032 +C 7.81048300 7.50225200 11.62090940 -0.17046637 -0.28586374 -0.11458219 +H 9.53059100 11.05771660 6.57540760 -0.06368199 0.07151069 -0.01626904 +H 10.27508140 9.49758080 6.12687080 0.05340316 -0.11825054 -0.13403439 +H 9.03747000 8.36069500 8.00036200 0.00925587 -0.10220908 0.01863016 +H 8.25035520 9.89533580 8.41813320 -0.04406022 -0.00013965 0.01477325 +H 7.90862180 9.11615020 6.85388480 -0.29015260 -0.07173823 -0.26743897 +H 10.49859520 7.83817560 11.89334860 -0.02992866 0.00459218 -0.01212362 +H 8.21440660 12.11027960 10.93761300 -0.13519087 0.10634236 -0.02072964 +H 6.89552180 10.01866080 11.04800820 0.01919867 -0.02122016 0.01878197 +H 12.57425420 8.89081760 12.05529060 0.08374619 -0.24421943 0.06992235 +H 12.75679800 10.20148840 10.88278160 0.02851001 0.03686562 -0.08008716 +H 12.58155120 10.57648980 12.59728280 0.06069552 0.14707155 0.18478146 +H 11.42704220 12.64296440 12.23866640 0.26505979 0.09079548 0.45439504 +H 11.61946040 12.44830820 10.49972220 0.12223253 0.00093153 -0.08185896 +H 10.21838780 13.32273620 11.13842920 -0.00598121 0.04592930 0.01619803 +H 8.42171360 6.61929140 11.40388520 0.09741950 -0.10467849 -0.04277575 +H 7.41784640 7.37344180 12.63539000 -0.08675985 -0.00836910 0.23621790 +H 6.94675860 7.48805340 10.94294940 -0.05776580 0.02407725 -0.06025506 +N 10.95175520 10.31565500 7.90902940 -0.12553458 -0.30288744 -0.00948046 +O 11.27993240 11.48331960 8.12708740 0.08878462 0.52257640 0.03536138 +O 11.48338200 9.32432340 8.41992100 0.06617757 -0.24981097 0.04919272 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2,4-trimethylbenzene perturbation=0.1 energy=-182.31592588 stress="0.0003558532078163252 3.2758822790581565e-05 4.763227038096099e-05 3.2758822790581565e-05 0.00014940938901010332 3.3821970247538894e-05 4.763227038096099e-05 3.3821970247538894e-05 0.0004043810536172318" free_energy=-182.31592588 pbc="T T T" +C 9.31761320 9.93056120 6.76300180 0.11299940 -0.27375317 0.03288993 +C 8.42809240 9.40197200 7.87446840 0.01726178 0.32380974 -0.13458302 +C 10.20240900 10.91628000 11.09451140 -0.14515949 0.47404217 0.07794297 +C 9.15978660 10.97527940 12.04682820 -0.08751128 -0.14716281 0.09311080 +C 10.27213420 8.47676580 11.28849780 0.27052421 -0.02373360 -0.20578937 +C 10.73624260 9.68580900 10.74097220 0.12334581 -0.44391544 -0.07096672 +C 8.69784380 9.77794020 12.59700020 0.18794225 -0.24477754 -0.16010334 +C 9.24260440 8.54139060 12.22087420 -0.18765157 0.32415260 0.12980670 +C 10.72047080 12.18001080 10.46734520 0.07514123 -0.03554013 -0.08811529 +C 8.55765940 12.28254960 12.46618660 -0.05251674 0.28332184 0.03664807 +C 10.89185580 7.16309800 10.87966500 -0.30359220 0.18041916 0.11528552 +H 9.13572620 10.97562300 6.52198260 -0.02986086 0.24281916 -0.02437484 +H 9.23965000 9.31701740 5.85503540 -0.02194604 -0.01915681 -0.02371055 +H 8.68130440 8.37533760 8.11628320 0.09160567 -0.39912695 0.09392281 +H 8.52080320 10.00815740 8.78085760 0.02383802 0.07097394 0.12270251 +H 7.38836660 9.43835980 7.53697040 -0.17433880 -0.00670511 -0.03840914 +H 11.54084120 9.65319920 10.00153440 0.03673500 -0.00134117 -0.02328276 +H 7.89825880 9.80247200 13.33431860 -0.14710105 0.02570347 0.11709616 +H 8.85612120 7.62791440 12.66511440 -0.07721980 -0.18530993 0.08717148 +H 11.49336880 11.96540460 9.72134300 0.07115092 -0.01752288 -0.05866695 +H 9.92371200 12.74315580 9.96125340 -0.11192944 0.03953651 -0.04224506 +H 11.14886260 12.86236660 11.21367320 0.04741999 0.06400401 0.12199320 +H 9.31241980 12.96432760 12.89698700 -0.01209910 -0.04556334 -0.02477317 +H 8.11020940 12.82628080 11.61538160 0.02556579 -0.03790884 0.00533325 +H 7.76875580 12.14607480 13.22027220 0.03164992 -0.05022228 -0.02613822 +H 11.04447000 7.11791360 9.79978560 0.05303827 -0.00072263 -0.28868670 +H 11.86802920 7.02154380 11.35006500 0.26529855 -0.02252399 0.12960019 +H 10.25673520 6.31993740 11.17316340 -0.06008978 -0.10516477 0.03611519 +N 10.78079320 9.84227280 7.15765680 -0.48432992 0.69496406 -0.18986772 +O 11.41488540 10.90438960 7.22479720 0.13597143 0.10264855 0.02933014 +O 11.23167960 8.72689800 7.39096380 0.32585784 -0.76624382 0.17076394 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2,4-trimethylbenzene perturbation=0.1 energy=-182.18994682 stress="0.00039562859161151485 3.986084877965035e-05 1.2750485642337993e-05 3.986084877965035e-05 0.0003136155237049381 -8.474928933378181e-05 1.2750485642337993e-05 -8.474928933378181e-05 0.000422525395272576" free_energy=-182.18994682 pbc="T T T" +C 9.56319260 10.52288420 6.24303140 0.12394927 0.16089052 0.00430831 +C 8.31726700 9.84661700 6.78407960 0.03082626 -0.04372384 -0.31466869 +C 10.36236260 10.14908160 12.63036480 -0.35981759 0.47350369 0.26628160 +C 9.08405320 10.66028760 12.28262000 0.29817976 -0.36585050 -0.24053217 +C 10.27943460 8.55826200 10.77487620 -0.27309780 0.02634995 -0.14698952 +C 10.92541360 9.12446120 11.87368020 0.18484879 -0.04615904 0.07099583 +C 8.43832140 10.08787860 11.17457880 -0.00080455 0.29759930 0.35031493 +C 9.01354040 9.06051000 10.43955820 0.30366862 -0.21488895 -0.01313698 +C 11.10093440 10.72560420 13.81179860 -0.11082312 0.06577917 -0.15264621 +C 8.44923400 11.77467260 13.06305760 -0.24541211 -0.36911083 0.02021974 +C 10.90884260 7.43852280 10.00149980 -0.02434370 -0.22516587 -0.16915723 +H 9.38502680 11.56962700 5.96936060 -0.03399976 0.00517616 0.00790884 +H 10.00904680 9.97946860 5.40439500 -0.01879778 -0.08204192 -0.06695867 +H 8.53511580 8.81500620 7.06859940 0.03010403 -0.19458481 0.08756090 +H 7.92291520 10.38443840 7.64538380 -0.10616607 0.13691247 0.22346009 +H 7.55161440 9.82500260 5.99653680 -0.03206647 0.02672798 0.00558446 +H 11.91737840 8.75756960 12.15246620 0.03685722 -0.02418255 0.00206285 +H 7.45756220 10.46892100 10.89208260 -0.15093971 0.04178617 -0.05967328 +H 8.48095700 8.63536440 9.59110120 -0.08751008 -0.05418065 -0.11723445 +H 12.05596640 10.22240640 13.96207960 0.26072080 -0.12836560 0.03587596 +H 11.30434260 11.80107220 13.68272620 -0.01021909 0.01571422 -0.03132845 +H 10.52290380 10.63011140 14.74143300 -0.08912660 -0.02127940 0.08099971 +H 8.29915700 11.49166580 14.11779640 0.01602945 0.02005983 0.03028715 +H 9.06335600 12.67449140 13.06045000 0.23363970 0.33241459 0.00534475 +H 7.46692420 12.03018820 12.64724060 -0.05575288 0.04516958 -0.02454143 +H 11.99759440 7.55258240 9.93604840 0.09407460 0.04179102 0.01211090 +H 10.71330600 6.46033320 10.47504260 -0.01188313 0.03702954 0.01688332 +H 10.52522600 7.38363720 8.97064560 -0.00414240 0.03662472 0.06562251 +N 10.63008900 10.55859500 7.31367320 -0.08385863 -0.01469069 -0.02046835 +O 10.66417720 11.55244380 8.04669800 -0.00104569 0.14556431 0.09022956 +O 11.37121580 9.57097640 7.40505080 0.08690869 -0.12486858 -0.01871597 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2,4-trimethylbenzene perturbation=0.1 energy=-182.18513011 stress="0.00037882214240334027 6.310609497566824e-05 -1.1787289712522561e-05 6.310609497566824e-05 0.0002876024116304469 4.6017398483312086e-06 -1.1787289712522561e-05 4.6017398483312086e-06 0.0002649362089605646" free_energy=-182.18513011 pbc="T T T" +C 9.14979520 10.14588180 5.80308260 0.17036750 0.10584150 -0.01624698 +C 8.07037000 9.59492940 6.71243260 0.09810426 0.10364045 0.05666723 +C 10.32608000 8.99197820 12.40588580 0.07348545 -0.02446281 0.32647494 +C 10.18908460 9.07149020 11.01253700 -0.00538408 0.01983117 -0.40899185 +C 9.58051800 11.32200940 12.63241920 0.00990747 -0.04846299 -0.00330356 +C 10.01676260 10.11648340 13.18845880 0.04001507 -0.18809323 -0.16380351 +C 9.75042200 10.28197700 10.45211820 0.11724183 -0.38245748 -0.01148131 +C 9.45107280 11.38072700 11.23827460 -0.12190491 0.44157265 0.23800706 +C 10.81057520 7.71864540 13.05792360 -0.44364032 0.16444649 -0.02956868 +C 10.51228620 7.89182760 10.12897880 -0.14990587 0.26119815 0.21036720 +C 9.29857660 12.51547120 13.50415540 -0.01338104 -0.00651346 -0.02976172 +H 8.90007140 11.12582260 5.38614840 -0.04873415 0.06413804 0.00067166 +H 9.40846020 9.44811320 5.00263120 0.01227582 -0.12798824 -0.11036515 +H 8.38155960 8.64696540 7.15788840 0.04436601 -0.15773861 0.07419524 +H 7.82801980 10.30420940 7.51049560 -0.01813345 0.07104850 0.11691912 +H 7.16628300 9.42387160 6.12787460 -0.24073346 -0.06396570 -0.14872877 +H 10.12449700 10.03854020 14.26959160 0.01789407 0.00515294 0.18892782 +H 9.65677460 10.35903560 9.37190980 -0.00062199 0.00447947 -0.17243610 +H 9.11679860 12.31286500 10.77224260 0.00831419 -0.03301528 -0.02006831 +H 10.85583860 7.82764260 14.14538220 0.03063743 0.01522538 0.15646761 +H 10.13656880 6.87376080 12.83573000 0.03562356 0.00268826 -0.01508688 +H 11.80243160 7.43496260 12.70163440 0.29783327 -0.08487906 -0.11589540 +H 11.53900760 7.54889060 10.27874340 0.27702650 -0.09175943 0.03485119 +H 9.86097440 7.03901920 10.34952780 -0.13379196 -0.19337054 0.05123998 +H 10.39902580 8.14318200 9.07431460 -0.01179300 0.07295355 -0.24920369 +H 8.98526940 12.21614960 14.51226960 -0.02373789 -0.04106394 0.06493172 +H 10.19301380 13.14518520 13.61763580 0.09133494 0.05196455 -0.00369032 +H 8.51112780 13.14888740 13.07846060 -0.07982141 0.06046031 -0.05173513 +N 10.43178960 10.34468400 6.58580680 -0.41152009 0.36974507 -0.14497236 +O 10.72287140 11.49969060 6.92239940 0.04431461 0.12723880 0.03433219 +O 11.07283760 9.33332360 6.86765940 0.33436163 -0.49785452 0.14128673 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=0.1 energy=-109.49586889 stress="0.0004367612352566917 1.8486445012042958e-05 3.9455069546849305e-05 1.8486445012042958e-05 0.0003757770723800591 -3.64703237092698e-05 3.9455069546849305e-05 -3.64703237092698e-05 0.00044873063348098007" free_energy=-109.49586889 pbc="T T T" +C 7.88563380 9.44549420 7.81636440 -0.09012582 0.33614085 0.27915009 +C 7.32515760 9.00617500 9.16449700 0.03701978 0.13900910 -0.17275861 +C 11.10242100 10.25512500 11.00096420 0.27613939 0.14774920 -0.15359599 +C 12.25482980 10.26292380 11.98451700 0.02770476 0.02155811 0.00540861 +H 7.37657340 10.33624540 7.42857760 -0.00707453 -0.03524759 -0.01226227 +H 7.87638840 8.63944480 7.08672960 -0.01956904 -0.24075239 -0.21531373 +H 7.85983480 8.13155420 9.53417900 0.12998540 -0.22889431 0.08742427 +H 7.40866660 9.80710560 9.90594760 0.01384471 0.10259333 0.06929843 +H 6.27001100 8.74485840 9.04174780 -0.15183137 -0.03456393 -0.00851728 +H 11.26992960 9.49532100 10.22377540 0.02118080 -0.11650096 -0.11928990 +H 11.02580660 11.23301880 10.50460720 -0.01348127 0.01555462 -0.00795648 +H 13.20008180 10.45199920 11.45471940 0.04208182 0.01203005 -0.05123899 +H 12.34248600 9.26965500 12.46712120 -0.00685968 -0.12995949 0.04424712 +H 9.82819180 9.16260880 12.02394820 0.00161803 -0.09634668 0.02461464 +H 11.18279400 11.28248280 13.24132680 -0.04199212 -0.00331508 0.00739268 +N 9.32892980 9.83795840 7.97397040 0.36047475 0.02057239 0.01636413 +O 9.60581640 11.04376460 8.04957220 -0.13200117 -0.03752890 -0.03420901 +O 10.15980180 8.91604200 8.04940440 -0.11773082 -0.01257107 -0.02225571 +O 9.84603760 10.06389600 11.65825580 -0.33196986 0.02797505 0.15428728 +O 12.11932700 11.28373740 12.96683540 0.00258623 0.11249771 0.10921071 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=0.1 energy=-109.5059807 stress="0.00043540315776900896 0.000107329858498457 -1.7757580300849687e-05 0.000107329858498457 0.00023031923272962544 -3.949696255610223e-05 -1.7757580300849687e-05 -3.949696255610223e-05 0.0004447350190668817" free_energy=-109.5059807 pbc="T T T" +C 8.00552380 9.48432360 7.86152820 0.20256666 -0.24285892 0.37294830 +C 7.34953200 9.01462680 9.15658280 -0.17070810 0.29516490 -0.20013593 +C 12.03887400 10.54775900 11.30649780 0.01374574 0.18036124 -0.08932289 +C 10.80941680 9.67827480 11.45389140 -0.04934628 0.00296724 -0.11252057 +H 7.51908440 10.35697740 7.44155320 -0.17942330 0.33616221 -0.13084101 +H 8.07536560 8.68268940 7.12755640 0.00141434 -0.18545179 -0.17511499 +H 7.86413420 8.14940520 9.56920400 0.16649524 -0.25655114 0.10643601 +H 7.34487100 9.81896200 9.90277720 -0.00431731 0.03195851 0.04257173 +H 6.30761340 8.73729360 8.94715400 -0.00914919 -0.02033294 0.00579113 +H 12.32403640 10.64573520 10.24513380 -0.03680286 -0.04495561 -0.05001614 +H 12.87823980 10.11251360 11.85541500 0.18112896 -0.12844965 0.11743009 +H 10.99732900 8.68752960 11.01764840 -0.00469008 -0.09201074 0.00066666 +H 9.98004200 10.14486400 10.88598860 -0.06114687 0.00384732 -0.00438370 +H 11.26007500 12.35892020 11.31250640 -0.00381751 -0.01761560 -0.00441811 +H 10.53093260 10.35612140 13.24080440 0.03188161 0.36457402 0.18573559 +N 9.42914460 9.89398320 8.15912300 -0.49709148 0.28613856 -0.06605074 +O 9.62668800 11.08535760 8.43406140 0.03822145 0.27010872 0.05617570 +O 10.28460260 9.01295080 8.16353480 0.46809856 -0.50556270 -0.01003601 +O 11.82992900 11.83909760 11.90840360 -0.02740961 0.07912100 0.02618487 +O 10.44355820 9.48918720 12.81706900 -0.05964996 -0.35661464 -0.07110000 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=0.1 energy=-109.35353701 stress="0.00039708564070940663 1.9474463423652026e-05 -2.810016662053143e-05 1.9474463423652026e-05 0.0002551594029601259 3.100492751866275e-05 -2.810016662053143e-05 3.100492751866275e-05 0.00043492498327185684" free_energy=-109.35353701 pbc="T T T" +C 7.89974420 9.42420540 7.81086900 -0.03055471 -0.02860705 -0.02968664 +C 7.32738820 8.99163240 9.14460720 -0.10708763 -0.07609628 0.23007002 +C 10.95388020 11.01348920 12.71980220 0.00080893 -0.16373598 0.47146734 +C 10.80035800 10.83851400 11.23462440 0.00106423 -0.18429203 -0.46022171 +H 7.38625900 10.29409180 7.39839160 -0.07998021 0.12440675 -0.06035984 +H 7.90407940 8.60106820 7.09048960 0.00153978 -0.08873160 -0.09146333 +H 7.88179180 8.13487720 9.55182440 0.01133860 0.00523615 -0.02048785 +H 7.35321580 9.81107660 9.87752400 0.01285342 0.01576363 -0.02549370 +H 6.27784160 8.68939280 9.01478040 0.02694675 0.01020837 -0.02013175 +H 10.00168100 11.32861220 13.18588940 -0.03774030 0.01380758 -0.03168257 +H 11.70961580 11.77897240 12.93559140 0.08561135 0.05383616 0.01392688 +H 10.45231040 11.76684760 10.76183960 -0.02769768 0.10789628 -0.01361858 +H 10.03014440 10.06037580 11.02582420 0.02246784 0.01632810 0.03263189 +H 10.74806980 9.14845240 13.33449240 -0.44868449 -0.38731952 -0.01886752 +H 12.41742740 9.77836140 11.12444820 0.16117907 -0.27041585 0.19483348 +N 9.34196180 9.83038000 7.97563680 -0.23174011 -0.12941773 -0.03859206 +O 9.59650780 11.03459060 7.98944800 0.06087385 0.63535535 -0.00898118 +O 10.16468180 8.92478960 8.11290040 0.31556416 -0.46070459 0.05828982 +O 11.45183120 9.80494540 13.34092920 0.43352339 0.52916417 -0.06320153 +O 12.03404960 10.50115300 10.60525420 -0.17028625 0.27731810 -0.11843119 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=0.1 energy=-109.56564563 stress="0.00045037965891656583 8.758526880134588e-05 -1.1589933193962135e-05 8.758526880134588e-05 0.0002756063434376635 -7.567103303471198e-05 -1.1589933193962135e-05 -7.567103303471198e-05 0.00040934063166676816" free_energy=-109.56564563 pbc="T T T" +C 8.27179940 9.54192640 7.97277060 0.02638259 -0.25704296 0.34470120 +C 7.44683280 9.04458600 9.15874760 0.43446309 0.22716691 0.03142078 +C 10.68934320 9.72975920 12.53966500 -0.15181946 -0.05857472 -0.21467083 +C 11.60569660 10.87960120 12.15858140 0.00260963 0.00546349 0.25469325 +H 7.84342340 10.43523300 7.53030960 -0.15622539 0.34058307 -0.16997230 +H 8.41716960 8.76763040 7.22222420 0.02231275 -0.18127075 -0.18666100 +H 7.95059160 8.21177200 9.66153300 0.00825412 -0.07468040 0.02401220 +H 7.30370020 9.84835520 9.89116340 -0.04648676 0.00246994 0.00755108 +H 6.47568160 8.71282080 8.79836540 -0.31591955 -0.09947321 -0.10776868 +H 10.42600460 9.80235180 13.60681720 -0.03077900 0.04591365 0.20229995 +H 11.19738980 8.77136620 12.37580180 0.04918776 -0.08246631 -0.04054213 +H 12.44484380 10.90701920 12.87501300 0.01621771 -0.00085335 -0.02131996 +H 11.04994520 11.83167160 12.28772140 -0.05034169 0.11196414 -0.01042935 +H 9.08183120 10.54136460 11.76129800 -0.25659912 0.53223594 0.02979219 +H 11.44836180 10.80477640 10.21012120 -0.11196142 -0.00663306 -0.13510871 +N 9.65397440 9.92656420 8.42691060 0.02107580 -0.22601377 -0.07212839 +O 9.77822200 11.01593560 9.00318140 -0.04365303 0.45608300 0.22578091 +O 10.57696700 9.13065200 8.23700060 0.04915012 -0.18570327 -0.07791590 +O 9.49695400 9.67285260 11.73026340 0.34333984 -0.54266156 0.00151238 +O 12.16830020 10.77660040 10.86989060 0.19079202 -0.00650677 -0.08524668 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=0.1 energy=-109.57646735 stress="0.0004856101193209972 1.5311283214051003e-05 2.9801895359176125e-06 1.5311283214051003e-05 0.0002732031002808152 -0.0001053609869277154 2.9801895359176125e-06 -0.0001053609869277154 0.000469962811980136" free_energy=-109.57646735 pbc="T T T" +C 7.95575300 9.48142960 7.79067120 -0.08987039 0.56603051 0.51345032 +C 7.37991540 9.04429240 9.13905980 0.44339293 0.11882246 -0.17289735 +C 10.61445540 11.01152240 11.59831200 0.01830328 0.08991559 -0.00754798 +C 11.94276480 11.07127160 12.33943480 -0.13684913 -0.67945090 -0.29969131 +H 7.41584440 10.34287560 7.37809060 -0.00154135 -0.03894186 -0.03135530 +H 7.99974060 8.66754340 7.08188100 0.05647003 -0.40737267 -0.35236552 +H 7.96833880 8.22239960 9.55748080 0.04321754 -0.11372641 0.04702589 +H 7.39199200 9.87157760 9.85447920 -0.01526866 0.11665182 0.06993080 +H 6.35488180 8.71444740 8.99597400 -0.37504399 -0.12641066 -0.05496368 +H 10.53833600 11.83672340 10.86786040 -0.00370533 0.02228686 -0.01681600 +H 9.78806380 11.10115420 12.31703360 -0.05840010 0.01631917 0.05758644 +H 12.02689780 12.00043660 12.89122100 0.03971381 0.46446512 0.31375651 +H 12.77136000 11.03031100 11.60694180 0.09272528 0.01887427 -0.06110601 +H 10.94494320 9.71914600 10.13512880 0.04593558 -0.01122979 -0.07726735 +H 11.74458580 9.20216360 12.82348300 -0.10549293 -0.22196042 -0.17278390 +N 9.37786700 9.95248620 7.99306980 -0.15676509 -0.50646376 -0.09582278 +O 9.57419500 11.15389620 8.17373640 0.03652086 0.44293441 0.07381503 +O 10.25621500 9.07424380 8.01824360 0.09046499 -0.02742348 0.02365247 +O 10.42799140 9.73866320 10.96170820 -0.04161449 -0.07372948 0.06702822 +O 12.05569520 10.00003300 13.28116100 0.11780715 0.35040919 0.17637151 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=0.1 energy=-109.40576296 stress="0.0003945675849921877 5.211907908024818e-05 2.408500379985073e-05 5.211907908024818e-05 0.00029635893685860484 -8.55470540642157e-05 2.408500379985073e-05 -8.55470540642157e-05 0.0003988725535646014" free_energy=-109.40576296 pbc="T T T" +C 8.05049180 9.42213020 7.89371740 0.02632265 0.31277525 0.51674188 +C 7.47149760 9.02183680 9.24593300 0.02091973 0.20538986 -0.20726904 +C 10.37368840 10.89877640 12.10367140 -0.12494518 0.14306681 -0.05852156 +C 10.88329120 9.47306900 12.07041520 0.03148862 0.00148612 -0.14090823 +H 7.48644900 10.24863800 7.45527760 -0.11622313 0.13094916 -0.11598959 +H 8.12027840 8.59655060 7.19900580 0.03986988 -0.36746074 -0.28781144 +H 8.03858720 8.20062600 9.68258520 0.16200039 -0.24071530 0.14047608 +H 7.47438860 9.86989420 9.94161660 0.00709680 0.04469801 -0.00916613 +H 6.43663140 8.69078860 9.10607680 -0.10597819 -0.04034973 -0.00187945 +H 9.60956660 11.02182260 12.89217540 -0.05505989 -0.03220305 0.05060529 +H 9.92393340 11.16624940 11.13470340 0.00530900 -0.05070661 0.02069460 +H 10.04806420 8.78070360 11.88926180 -0.08121993 -0.07431319 -0.00868859 +H 11.32161600 9.21327740 13.05300900 0.06713351 -0.04426104 0.12989737 +H 11.79854300 11.73174480 13.17675780 0.11497171 -0.03512643 0.29463619 +H 12.36643160 10.08265100 10.97691200 0.08208192 0.13024667 -0.01706129 +N 9.46110060 9.96168900 8.05233200 -0.61705054 -0.05557313 0.06374887 +O 9.58501040 11.00161440 8.70496620 0.02113191 0.42758588 0.26601939 +O 10.37329200 9.33525980 7.52669400 0.60533663 -0.39307016 -0.36278136 +O 11.45063600 11.83139120 12.27876000 0.00739680 0.10920328 -0.28848294 +O 11.82902400 9.27177820 11.02386520 -0.09058270 -0.17162168 0.01573997 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=0.1 energy=-109.58265095 stress="0.00042589972986828396 2.5807023684663672e-05 -0.00010984137311411204 2.5807023684663672e-05 0.0003136497146919297 -3.199680942442073e-05 -0.00010984137311411204 -3.199680942442073e-05 0.00042417131867812614" free_energy=-109.58265095 pbc="T T T" +C 8.14843560 9.72398320 8.16401320 0.06258638 0.08072947 0.29927124 +C 7.42263480 9.10286540 9.35530960 0.45656240 -0.11160530 -0.06448658 +C 10.67509780 10.11374560 12.55798820 0.20167535 -0.17890183 -0.51940620 +C 11.96621220 10.63311540 11.92937580 -0.07652044 -0.44794656 -0.03132054 +H 7.92153400 10.78648380 8.04890740 -0.04461704 0.11105567 -0.03375838 +H 7.95884560 9.18090800 7.23731380 -0.02610946 -0.10801301 -0.18142301 +H 7.68067760 8.03787100 9.44313580 -0.03925866 0.02428914 -0.01102382 +H 7.70682860 9.60422140 10.28794020 -0.00442741 0.04311602 0.06067788 +H 6.34924660 9.19402420 9.20457460 -0.34495907 0.02948026 -0.04867001 +H 10.57375520 10.51461700 13.56854580 -0.04070919 0.19196921 0.46975943 +H 10.70673320 9.01653840 12.61469020 0.03273352 -0.03371846 0.03126610 +H 12.78883580 10.45438020 12.63865680 0.08350480 -0.00441345 0.01339994 +H 11.88543500 11.72274560 11.79396980 -0.01283817 0.32698495 -0.05607685 +H 9.50664900 11.36906580 11.60758260 -0.01620789 0.32070251 -0.05989860 +H 11.67210020 10.19387000 10.03389760 -0.43267809 0.14304186 -0.43357674 +N 9.64082380 9.64867700 8.39019260 -0.33872258 -0.47805220 -0.17007431 +O 10.21735180 10.67489700 8.77018160 0.22166766 0.44897411 0.14870779 +O 10.18144440 8.55040080 8.22211720 0.05000318 -0.02867705 0.00427047 +O 9.51645660 10.41457240 11.76983660 -0.14696334 -0.26397626 -0.01876096 +O 12.32531840 9.98213780 10.71558240 0.41527804 -0.06503908 0.60112315 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=0.1 energy=-109.43803802 stress="0.00042494494125126114 -1.0751061884425172e-06 -1.4929889557404782e-05 -1.0751061884425172e-06 0.00027747723579814705 -3.2736347116219265e-05 -1.4929889557404782e-05 -3.2736347116219265e-05 0.0004036633487243556" free_energy=-109.43803802 pbc="T T T" +C 8.01974340 9.47099440 7.87428340 -0.24773768 -0.00115454 -0.04364152 +C 7.32911740 9.01227560 9.14732260 -0.05021212 -0.04151665 0.13915960 +C 10.31861840 10.14968600 11.74918420 -0.13655767 -0.06580218 0.08836110 +C 11.73587080 9.78884560 11.36156640 -0.14274885 -0.29812684 -0.00816570 +H 7.55946080 10.37339520 7.46031220 0.00338182 0.07159196 -0.01469350 +H 8.04833360 8.67655660 7.12437280 0.03804866 -0.10287167 -0.09882337 +H 7.81882740 8.12125260 9.56073320 0.02783418 -0.03003209 -0.00401537 +H 7.33708100 9.80471660 9.90634220 0.00373428 0.04946108 0.03496640 +H 6.28191480 8.75913520 8.93324960 0.00366775 0.00603731 -0.04920919 +H 9.68205160 9.24808380 11.79539060 -0.00530578 -0.11107322 -0.03833342 +H 9.89507660 10.83650820 11.01160760 -0.06693420 0.13512609 -0.18850795 +H 11.72917140 9.28899840 10.38290500 0.01948169 -0.03868539 -0.08261623 +H 12.14442820 9.07209500 12.10414220 0.05103397 -0.06803770 0.06663618 +H 10.55070380 10.27515440 13.70452160 0.03023784 -0.09832766 0.07833912 +H 12.33653320 11.51468480 11.99428600 -0.02756620 0.07709929 0.10794734 +N 9.44550060 9.81804020 8.17649420 0.01652297 0.08382750 0.00163195 +O 9.71610500 11.00572020 8.38703720 0.01427566 0.22998921 0.02168006 +O 10.25002260 8.88141240 8.24196120 0.18148591 -0.26860515 0.00545806 +O 10.26998060 10.87038860 12.98890680 -0.00507245 0.19718570 0.09834857 +O 12.56083660 10.92855100 11.24938280 0.29243022 0.27391497 -0.11452215 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=0.1 energy=-109.63732427 stress="0.00045118179894489694 6.241162722126772e-05 -3.9205977159144434e-05 6.241162722126772e-05 0.000342416699181434 -1.8511891644749184e-05 -3.9205977159144434e-05 -1.8511891644749184e-05 0.0004212423157585499" free_energy=-109.63732427 pbc="T T T" +C 8.04093440 9.40656220 7.96342380 0.16000052 0.13447041 -0.08516284 +C 7.24259580 8.94185200 9.16238660 -0.09678441 -0.24902546 0.09567351 +C 12.13221940 10.28270180 11.33381560 -0.31952458 -0.13443125 -0.15880718 +C 11.02267560 9.58508020 12.11800020 -0.20017190 0.58370418 -0.30089326 +H 7.61258280 10.30232960 7.49887980 0.00941574 0.00810237 0.00090593 +H 8.18181260 8.61359180 7.22595880 0.01148775 -0.11744876 -0.10670171 +H 7.71067720 8.06858800 9.63771880 0.01064578 -0.00235673 -0.02204177 +H 7.14376260 9.73534580 9.90473520 -0.00519603 0.19405135 0.15155821 +H 6.23431520 8.65288420 8.83771660 -0.01613279 -0.00887379 -0.03532722 +H 12.52287180 9.60524040 10.55523900 0.03922654 -0.03807457 -0.05977419 +H 12.94561680 10.55192460 12.00684140 0.28284048 0.08644094 0.22631700 +H 11.41270520 8.71841560 12.64771300 0.14673253 -0.33577923 0.23441312 +H 10.24378520 9.23436880 11.40731100 0.01213268 -0.04409282 0.00735208 +H 11.08307660 11.31540640 10.02199520 -0.26577596 -0.09453125 -0.34595513 +H 10.43285200 11.34720440 12.65754400 0.00672268 0.11371961 -0.10286994 +N 9.43067420 9.79557320 8.41483520 -0.51322882 0.34142511 -0.04859921 +O 9.58801720 10.98052480 8.76384960 0.07564824 0.09980736 0.04982479 +O 10.29094100 8.92207840 8.46359880 0.39161744 -0.38283554 0.02626249 +O 11.66655000 11.51628860 10.77320900 0.24356933 0.08329682 0.37758485 +O 10.44689620 10.46958420 13.08384580 0.02677479 -0.23756876 0.09624047 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=0.1 energy=-109.5151571 stress="0.00042172721860253977 -1.306362839669268e-05 2.0613513873089216e-05 -1.306362839669268e-05 0.00028306861685046007 -2.1044976915943276e-05 2.0613513873089216e-05 -2.1044976915943276e-05 0.0005051692550574509" free_energy=-109.5151571 pbc="T T T" +C 7.90754900 9.38428900 7.82694640 -0.06784439 0.37690065 0.47729105 +C 7.37189280 8.98913960 9.20345120 0.51892982 0.19310440 -0.15971961 +C 11.06318980 10.57451560 10.98904820 0.19302341 -0.26429941 0.07126779 +C 12.14097640 10.94757380 11.98663120 -0.02274767 0.12728645 0.13874224 +H 7.37931020 10.24827620 7.41166780 -0.04565944 0.01485811 -0.04598655 +H 7.90021080 8.55199020 7.13514820 -0.00335826 -0.38611782 -0.30917645 +H 7.96856160 8.17471220 9.62351980 0.04759443 -0.12609639 0.05735432 +H 7.41243500 9.83506560 9.89830300 -0.01470380 0.07969468 0.04082599 +H 6.34337140 8.66236900 9.10379600 -0.46050081 -0.14183074 -0.04055072 +H 11.49717960 10.41025960 9.99222180 0.02625066 0.01186929 -0.14291267 +H 10.32294100 11.37266480 10.91970980 -0.19862248 0.22494446 -0.01937331 +H 12.64773840 11.86824600 11.66180740 0.02245555 0.06055464 -0.01080602 +H 12.90646920 10.14979480 12.04028380 0.04587739 -0.10334200 -0.03437094 +H 10.87329580 8.62443820 11.23400120 0.03243784 -0.02913687 -0.03000770 +H 10.97556280 10.49027400 13.46034860 -0.32018106 -0.35616450 0.10470606 +N 9.34941000 9.81046340 7.94541340 0.08937740 -0.18572998 0.00042096 +O 9.59607680 11.02095580 7.96229120 -0.02809768 0.25703719 0.00423808 +O 10.19960820 8.91275740 8.04709020 -0.01236866 -0.09041356 0.01255398 +O 10.33474960 9.41036640 11.43090800 -0.12174233 0.00191931 0.03448459 +O 11.60079400 11.20703980 13.28541680 0.31988007 0.33496209 -0.14898108 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=0.1 energy=-134.49499213 stress="0.00047986095915949096 4.1863730333618914e-05 -0.00010329894835025171 4.1863730333618914e-05 0.00030687217852080645 5.665507087144734e-05 -0.00010329894835025171 5.665507087144734e-05 0.00045630077889599927" free_energy=-134.49499213 pbc="T T T" +C 7.47599840 9.36466060 10.83298960 -0.27715792 -0.06488048 0.00168574 +C 6.25948760 8.78351180 11.55155580 0.31606061 0.10398151 0.16991078 +C 10.52389120 11.20616300 8.26172260 0.08676785 0.00300488 0.00211537 +C 11.74110380 10.85989000 7.41417660 -0.19062431 -0.15353328 0.21268865 +C 11.41352400 9.97877100 10.05916700 0.12640872 0.27436118 -0.50269812 +C 12.63219980 9.63990180 9.20769980 -0.35654990 -0.19535953 0.10230612 +H 7.24724580 10.29305640 10.30781900 -0.01911730 0.14484240 -0.04790496 +H 7.92375160 8.64712120 10.14242200 0.09798017 -0.09767969 -0.08520402 +H 6.53862100 7.87910400 12.10817780 -0.01244676 -0.02289856 -0.00686556 +H 5.83814640 9.51556620 12.25291260 -0.04026264 0.01902535 0.01974399 +H 5.49157940 8.52174440 10.82145920 -0.13838696 -0.04222305 -0.16933412 +H 9.62575540 11.29650940 7.63857100 -0.10596094 0.00691263 -0.06643451 +H 10.69560780 12.16490100 8.78687700 0.00682884 0.06748730 0.02321417 +H 11.60400800 10.90107500 10.63161120 0.02268625 0.13795900 0.11742223 +H 11.16975880 9.17624640 10.75175900 -0.07754617 -0.29040662 0.20119712 +H 11.53231820 9.94353940 6.83074280 -0.02658559 -0.07260471 -0.08538396 +H 11.98843040 11.67420600 6.72889880 0.05409584 0.17945055 -0.15194819 +H 13.52420320 9.55701860 9.83400260 0.22445393 0.03335534 0.09190313 +H 12.46272860 8.66578120 8.70491240 0.00884520 -0.00820349 -0.04420347 +N 8.54796720 9.69693360 11.83065560 -0.25709684 0.15324988 -0.19063505 +O 8.69003000 10.87831960 12.16043500 0.01737931 0.28809378 0.07611550 +O 9.19972180 8.75037360 12.27729700 0.32858048 -0.44837946 0.22094531 +O 12.88684840 10.65251500 8.23735060 0.21085255 0.12303894 0.01137063 +O 10.25925740 10.17644640 9.21903800 0.00079560 -0.13859385 0.09999324 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=0.1 energy=-134.34700233 stress="0.00046228834598158685 -9.833603733484213e-06 -1.9583046957915016e-05 -9.833603733484213e-06 0.0002542835631920363 1.734277584585261e-05 -1.9583046957915016e-05 1.734277584585261e-05 0.00044109877826523336" free_energy=-134.34700233 pbc="T T T" +C 7.50326020 9.38496460 10.95629660 0.09760931 -0.17191547 0.19494511 +C 6.32637480 8.85842480 11.75682660 -0.11018879 0.06401266 -0.00458336 +C 12.13971440 11.57000600 8.26987280 -0.09068786 0.13915946 -0.21595329 +C 12.59797120 10.75093260 9.44800180 0.20940614 -0.10599682 0.38982486 +C 10.46812900 9.98560120 7.81622140 -0.00244544 0.14681749 0.16014699 +C 10.94633080 9.15433460 8.98998200 0.10687057 -0.07090021 0.18877488 +H 7.24754740 10.24519420 10.34427920 -0.08297491 0.25296431 -0.18682809 +H 7.95347720 8.59392040 10.34626900 0.04752331 -0.02699273 -0.03876147 +H 6.62704940 8.02257660 12.39427180 0.08043823 -0.11671696 0.07180602 +H 5.89226580 9.64397080 12.38761860 -0.02075248 0.06652311 0.02790026 +H 5.54610780 8.50419780 11.07171600 -0.03913569 -0.01078322 -0.05834941 +H 12.98185600 12.07947740 7.78627600 0.11370294 0.06202224 -0.02451468 +H 11.40827600 12.32943940 8.59825280 -0.09676642 0.09661694 0.07409940 +H 9.66114720 10.66985660 8.15242400 -0.00424344 0.01606877 -0.00255613 +H 10.08151080 9.35120680 7.01473340 -0.06152555 -0.13147727 -0.20728661 +H 13.41188820 10.06368560 9.14407900 0.04953349 -0.01442287 -0.05645243 +H 12.96870680 11.39324080 10.26337620 -0.01052721 0.00323994 -0.06037073 +H 10.11984420 8.60822640 9.47027100 -0.00602065 0.01756611 -0.01391208 +H 11.69719360 8.41335340 8.64721060 0.00630949 0.00678057 -0.02661042 +N 8.59429640 9.85109020 11.90132280 -0.21542753 -0.89245866 -0.26475054 +O 8.74368440 11.05519440 12.05068940 0.12709540 0.96592195 0.13617558 +O 9.23316100 8.95998020 12.47581280 0.11347338 -0.10928482 0.12200161 +O 11.52131020 9.99144140 10.00193840 -0.17356232 -0.10598670 -0.06657528 +O 11.54795080 10.74235300 7.26454960 -0.03770396 -0.08075782 -0.13817019 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=0.1 energy=-134.37887761 stress="0.00036884052752244483 5.397869303374122e-05 -2.686248784388703e-05 5.397869303374122e-05 0.00035592028531490107 7.713550328695447e-06 -2.686248784388703e-05 7.713550328695447e-06 0.0003965906890357241" free_energy=-134.37887761 pbc="T T T" +C 7.54990260 9.22681340 10.72622200 -0.18734208 0.03403710 0.02315425 +C 6.44383000 8.76790940 11.66429440 0.14751850 0.11012540 0.17966144 +C 12.71150920 10.34717760 9.40265760 0.03867937 -0.18821606 -0.24015967 +C 11.65449540 11.30931780 9.89282420 -0.05968466 0.19029434 -0.08325349 +C 11.28053460 9.62091360 7.69233760 -0.02209392 -0.03788798 0.00946531 +C 10.20967980 10.57661680 8.18603060 0.09683281 -0.06045539 0.00912485 +H 7.25160440 10.10808500 10.14700980 0.00846944 0.05817020 0.00066500 +H 7.88012520 8.42701140 10.06344900 0.08270035 -0.15876537 -0.12734817 +H 6.76348680 7.89973060 12.25426720 0.02072857 -0.03578873 0.02715628 +H 6.15112480 9.57769180 12.34637440 0.00549527 -0.00006052 0.00404842 +H 5.56893040 8.47999340 11.07940260 -0.18813089 -0.06196333 -0.14969471 +H 13.31202760 9.96279840 10.23304440 0.07464438 -0.06369653 0.15089453 +H 13.38317840 10.84956220 8.68061740 0.03864475 0.06996779 -0.04453063 +H 11.89111720 10.11535880 6.91595160 0.07053748 0.08089965 -0.12821591 +H 10.83686520 8.71014800 7.26794620 -0.05075769 -0.06052081 -0.03471492 +H 11.06493220 10.84208040 10.69498180 -0.11315958 -0.07307107 0.13462449 +H 12.10896120 12.23109940 10.28528340 0.00713543 0.00697126 -0.01288505 +H 9.60130400 10.95314720 7.35810340 -0.11021708 0.07725382 -0.17305901 +H 9.55303560 10.04225360 8.89386720 -0.09500652 -0.06829919 0.09373205 +N 8.76112720 9.63730000 11.51963960 -0.49160739 0.35742824 -0.08754174 +O 8.75559400 10.78061340 11.99680480 0.01035068 0.17502764 0.09735318 +O 9.66204120 8.81350220 11.65149940 0.53089749 -0.51276452 0.10503554 +O 10.78957860 11.71409620 8.81657040 0.09384308 0.12269814 0.07555208 +O 12.11596580 9.20116340 8.76876200 0.09152222 0.03861594 0.17093589 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=0.1 energy=-134.37974921 stress="0.00038127928099149054 0.00011498851475439031 -4.244048322590528e-05 0.00011498851475439031 0.00020104772833294863 4.9434281446731245e-05 -4.244048322590528e-05 4.9434281446731245e-05 0.0004886744256754044" free_energy=-134.37974921 pbc="T T T" +C 7.53977440 9.22967480 10.83394460 0.28855461 -0.09829677 -0.01432159 +C 6.32302860 8.74056160 11.59169460 0.02615995 0.17971223 -0.06863902 +C 11.54925300 9.64166620 7.61227000 -0.11310447 -0.26201793 0.09782783 +C 11.45069380 9.11614840 9.04121040 0.28229915 0.32370488 -0.14469577 +C 11.59590160 11.83985380 8.41664140 0.02767826 0.07608813 -0.12919289 +C 11.50341060 11.32865480 9.83932240 0.11660297 0.03672813 0.03822328 +H 7.34769200 10.13164460 10.25148040 -0.04986073 0.15150900 -0.06455409 +H 7.97134120 8.44856160 10.19399720 -0.03208047 -0.02243088 0.00103263 +H 6.56768480 7.86455380 12.18818160 0.06079181 -0.28776840 0.18773991 +H 5.93272100 9.52379780 12.24753340 -0.07233040 0.11964797 0.10628809 +H 5.54063440 8.47051420 10.87940640 -0.16575723 -0.06671661 -0.13916035 +H 11.00669920 8.98324520 6.91535280 -0.00775047 0.03092788 -0.00168240 +H 12.61039220 9.68120820 7.30652380 0.12680424 0.02005362 -0.02525418 +H 12.65844980 11.96629040 8.12755720 0.02814738 0.00542648 0.00816975 +H 11.08069940 12.80435640 8.30496940 -0.01656321 0.03801380 0.01472308 +H 10.39387700 8.97780320 9.31456800 -0.27076018 -0.02026346 0.07523738 +H 11.97164860 8.15925660 9.14718960 0.08231877 -0.15251134 0.02520655 +H 12.06191300 11.97350160 10.53177960 0.02915221 0.04595564 0.01841867 +H 10.45292580 11.30228800 10.16487060 -0.24125819 0.01096249 0.05840231 +N 8.64089060 9.59063960 11.81702660 -0.83166226 0.62684086 -0.60708129 +O 8.77554920 10.79049220 12.08794180 0.08337676 0.32523134 0.08444783 +O 9.28866840 8.67249360 12.28911620 0.67156883 -0.91846259 0.49347980 +O 12.07913500 10.02655100 9.95185100 0.04615074 -0.23316928 0.00163409 +O 10.95936160 10.93523260 7.50481820 -0.06847808 0.07083480 -0.01624963 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=0.1 energy=-134.52407073 stress="0.00043839408894213224 5.492479347006085e-05 -6.187523816849843e-05 5.492479347006085e-05 0.0003220045863248188 2.7235180836811772e-05 -6.187523816849843e-05 2.7235180836811772e-05 0.00046993386386081016" free_energy=-134.52407073 pbc="T T T" +C 7.44052260 9.48800900 10.70288000 0.11502506 0.08757510 -0.25006829 +C 6.36772980 8.83812920 11.55564460 0.23575242 0.16864508 0.24585532 +C 11.93419420 11.57920680 8.38783180 -0.12409487 -0.34643152 0.06857373 +C 10.65050220 11.31724480 9.16182720 0.09825763 0.01611575 -0.08892478 +C 12.44247040 9.28839720 8.46818380 0.37239083 0.04370217 -0.09550222 +C 11.17537540 9.02225500 9.23651340 -0.30789807 -0.14818164 0.26952047 +H 7.07002220 10.35141100 10.13700920 -0.00395195 -0.02532422 0.02456994 +H 7.92775440 8.78037700 10.01864720 -0.03445100 0.01357676 0.03875868 +H 6.79169980 8.01903280 12.14597540 0.01707687 -0.10742220 0.04786866 +H 5.91769920 9.56997600 12.23963160 -0.04936785 0.01092497 0.01136997 +H 5.58649340 8.43791960 10.91241580 -0.24273364 -0.11877163 -0.19838872 +H 12.34874600 12.55753680 8.63715580 0.10937442 0.23666752 0.07329379 +H 11.72992040 11.53942980 7.30366040 -0.02226100 0.00410542 -0.16729834 +H 12.26610680 9.16561460 7.38345400 -0.04770929 -0.02789432 -0.11423853 +H 13.24416020 8.59811920 8.77502660 -0.03998775 -0.00851797 -0.00485907 +H 10.83095180 11.45664220 10.24026400 0.01582884 -0.00237215 0.16109922 +H 9.85584100 12.00643760 8.84788100 -0.07998655 0.02344701 -0.02744978 +H 10.74969640 8.04032460 8.97472940 0.04225563 0.00331666 0.00549336 +H 11.36888980 9.04309320 10.32804860 0.03052061 -0.00476829 -0.02995553 +N 8.55244080 10.01852080 11.57792520 -0.53903527 0.14781061 -0.26432825 +O 8.58699160 11.23634720 11.78746940 0.01706794 0.33809784 0.02898448 +O 9.32697620 9.19387280 12.05651060 0.51043286 -0.52474078 0.29391007 +O 10.16487220 9.98795620 8.91849260 -0.08555668 0.11303512 -0.06618013 +O 12.93331360 10.60772800 8.72459960 0.01305081 0.10740471 0.03789594 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=0.1 energy=-134.39511918 stress="0.00048790158329091004 0.00011022913311006667 -2.045872444676731e-05 0.00011022913311006667 0.00018287775904113357 5.6818966659583905e-05 -2.045872444676731e-05 5.6818966659583905e-05 0.0004641023719524244" free_energy=-134.39511918 pbc="T T T" +C 7.68470940 9.21665600 10.72444820 -0.04194295 -0.40892293 0.34229544 +C 6.45935420 8.75914400 11.51615220 0.48191879 0.38400401 0.24839141 +C 10.53160760 11.45764900 8.31526220 -0.12475044 0.21013093 0.28025538 +C 11.31824960 11.63323620 9.61156380 0.25525784 -0.32956252 -0.53060997 +C 11.50753460 9.36414720 7.97972360 0.16242478 -0.41676880 0.16895832 +C 12.31414780 9.52858420 9.25875640 -0.10373499 0.24665152 -0.01968024 +H 7.50179960 10.12784740 10.16638200 -0.04357468 0.34127278 -0.17919566 +H 8.05824840 8.42340320 10.07166920 0.04916379 -0.07995676 -0.11536466 +H 6.69030860 7.86308280 12.09605440 0.04177604 -0.18518745 0.07980716 +H 6.13418100 9.55027940 12.20816440 -0.02915602 -0.01825572 -0.04245445 +H 5.64719900 8.53692000 10.83599140 -0.39228208 -0.10151909 -0.33752156 +H 10.37602640 12.42714640 7.82231900 0.01847857 0.02972963 -0.08018528 +H 9.53796220 11.02471100 8.55247300 -0.03281623 -0.05634967 -0.01621290 +H 10.56717280 8.82498100 8.21252280 -0.08865937 -0.01932799 0.00349303 +H 12.06777180 8.77851680 7.23478860 0.00429081 0.02070618 -0.02219385 +H 12.26381840 12.16743700 9.39680000 0.05430480 0.06797513 0.00074844 +H 10.74939600 12.18520300 10.35268400 -0.27031503 0.23900831 0.30027589 +H 12.47865480 8.56935700 9.75998980 -0.01765734 -0.15575156 0.06835985 +H 13.29550300 9.98195460 9.02348280 0.08178859 0.04015145 -0.02552483 +N 8.81225340 9.51553480 11.68962480 -0.47342846 0.24859479 -0.36710107 +O 8.96758540 10.69543020 12.01642960 0.07604375 0.41236909 0.13604952 +O 9.45582140 8.56120960 12.11284940 0.36363059 -0.57686758 0.22601274 +O 11.60889920 10.35993800 10.18966900 0.02506486 -0.17565639 0.11021202 +O 11.21962400 10.61994780 7.39038660 0.00417438 0.28353264 -0.22881476 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=0.1 energy=-134.50389242 stress="0.00044875541227220987 7.181030387433301e-05 -5.220156062334673e-05 7.181030387433301e-05 0.0002715241280844435 -8.933923897137422e-05 -5.220156062334673e-05 -8.933923897137422e-05 0.00044655562982984703" free_energy=-134.50389242 pbc="T T T" +C 7.71270900 8.94035240 10.82276620 -0.25740403 0.23033945 0.43160211 +C 6.39526760 8.57616660 11.50077720 0.23892309 0.15552885 -0.04472745 +C 10.84024040 11.13834660 9.89164260 -0.06731872 -0.19211057 0.17050743 +C 11.75417600 11.96962460 9.02666440 0.15716105 0.07426979 -0.09697587 +C 11.14209140 9.30326040 8.46338680 0.15590721 -0.01188306 -0.07452980 +C 12.08206520 10.14361080 7.60206560 -0.23352874 -0.33631652 -0.09760191 +H 7.61288100 9.80110820 10.16278960 -0.03241544 0.16731083 -0.16327968 +H 8.15646580 8.11040940 10.29103640 0.20322276 -0.36732949 -0.20955728 +H 6.51815260 7.72157180 12.17098620 0.02787827 -0.14322445 0.11675641 +H 6.00009800 9.42581940 12.06798040 -0.01160974 0.07614316 0.05497580 +H 5.66683360 8.31043300 10.73419620 -0.19411519 -0.08770967 -0.19059481 +H 10.04949640 11.74343980 10.34593020 -0.09701280 0.14990485 0.07073321 +H 11.41416620 10.64969800 10.70146660 0.06712938 0.00415372 0.05025033 +H 11.73150380 8.74765780 9.21895080 -0.00381631 -0.01423004 0.05165121 +H 10.58572220 8.58092160 7.84645500 -0.02453151 0.02677524 0.00767310 +H 11.16029340 12.51607380 8.26996320 -0.04379929 0.05128480 -0.06591902 +H 12.31344220 12.69557500 9.63285520 0.04027579 0.02534551 0.01049256 +H 12.87109200 9.51620500 7.16486620 0.05891954 -0.03875169 -0.00604210 +H 11.50665320 10.60523960 6.77842340 -0.07760341 0.08092495 -0.09809520 +N 8.71859740 9.35831240 11.86950000 -0.13302883 -0.28880634 -0.30199413 +O 8.59653240 10.48890520 12.34662780 -0.06727556 0.45061981 0.15584743 +O 9.57724640 8.53412220 12.19914200 0.25157539 -0.21197940 0.10118826 +O 12.72645900 11.14488300 8.37014780 0.16330070 0.25533353 0.21255744 +O 10.17575580 10.13179080 9.11668160 -0.12083361 -0.05559327 -0.08491806 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=0.1 energy=-134.38164718 stress="0.0004301744770535102 -2.5737468306964826e-05 7.726955217845107e-05 -2.5737468306964826e-05 0.00029628343332270904 -4.291124905172503e-06 7.726955217845107e-05 -4.291124905172503e-06 0.0004827049839323183" free_energy=-134.38164718 pbc="T T T" +C 7.35253560 9.26450740 10.95795040 -0.01722801 0.36348978 0.15490891 +C 6.23431440 8.69175800 11.79798040 -0.13680695 -0.03588034 0.25277123 +C 11.19989220 9.59244000 9.66391760 0.11776441 0.64176778 -0.30996373 +C 10.27594880 10.10456220 8.56163860 0.08213191 -0.21576173 0.06785936 +C 12.97201020 10.82043440 8.71864120 -0.24506263 -0.30321688 -0.17069724 +C 12.04884980 11.31494260 7.61938200 -0.07758539 0.10831274 0.04405498 +H 7.04457440 10.14017620 10.37675880 -0.01880228 0.01023102 -0.03733283 +H 7.79103300 8.51043580 10.30715080 0.15614188 -0.22539009 -0.20020084 +H 6.59226660 7.85932160 12.41694820 0.03945759 -0.01033068 0.00043810 +H 5.79006380 9.45409140 12.45496480 0.04340812 0.00535756 -0.02313053 +H 5.44257080 8.31336260 11.14363620 -0.09354196 -0.04170808 -0.11520386 +H 10.92945920 8.58960320 9.98007680 -0.10059691 -0.43945566 0.11674239 +H 11.14413520 10.27461700 10.53173240 -0.01977816 0.02786713 0.10485170 +H 12.97873000 11.53523540 9.55091420 -0.00455098 0.22469031 0.26529207 +H 13.99138600 10.69338100 8.34467240 0.21773634 -0.02467789 -0.06871979 +H 10.25712700 9.37188940 7.72976720 0.01029060 -0.01653573 -0.05591419 +H 9.25512960 10.23707340 8.93505480 -0.16071292 0.04390580 0.05679804 +H 12.31526000 12.33346740 7.30672640 0.03045377 0.06792273 -0.01989077 +H 12.10807460 10.64601600 6.74187560 0.03694415 -0.09857621 -0.07726116 +N 8.49161660 9.74340000 11.84145820 -0.21781292 -0.74476565 -0.11349245 +O 8.74947080 10.94333860 11.85132720 0.15491433 0.66021086 0.02731213 +O 9.08472540 8.86774940 12.48875120 0.06430456 0.00613776 0.06265875 +O 10.69358900 11.38020760 8.08097080 0.06037213 0.06194854 0.02466703 +O 12.54903060 9.53165360 9.18619360 0.07855932 -0.06554304 0.01345268 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=0.1 energy=-134.41725626 stress="0.00048549584353041144 6.381755835941856e-05 4.307808459065989e-06 6.381755835941856e-05 0.00036549276927259477 1.3141653502275348e-05 4.307808459065989e-06 1.3141653502275348e-05 0.0004062743467539681" free_energy=-134.41725626 pbc="T T T" +C 7.45927920 9.28620240 10.96560900 -0.12398106 0.09917788 0.27989206 +C 6.22475040 8.74385280 11.67087120 0.17639417 0.08882445 0.03040014 +C 11.38288120 9.77951080 7.43498100 0.38506558 0.00238804 0.19050829 +C 12.07342600 11.13627800 7.52256040 -0.25121053 -0.14455868 0.19126679 +C 11.11958740 9.76910640 9.76173240 -0.06438180 0.13891760 0.11954849 +C 11.79833720 11.12632360 9.85511120 -0.04227253 -0.14184607 0.04125382 +H 7.25919180 10.19337040 10.39598840 -0.05749327 0.16380959 -0.11413875 +H 7.92591600 8.53432560 10.32993280 0.13060686 -0.21072136 -0.14850871 +H 6.48105340 7.86689880 12.27248200 0.02453762 -0.09555460 0.07501594 +H 5.77291860 9.50522300 12.31799840 -0.02578854 0.05055573 0.04129183 +H 5.48707260 8.44756980 10.92245720 -0.15937787 -0.05359884 -0.15466779 +H 11.80267300 9.18031520 6.61447340 -0.00762426 -0.03847753 -0.01577049 +H 10.30255180 9.91949320 7.26820420 -0.20092766 0.02788387 -0.02589051 +H 10.02631800 9.92244080 9.66316920 -0.04572955 0.01769983 0.00067653 +H 11.31721560 9.16372260 10.65579320 0.01203615 -0.04461307 0.07103160 +H 13.16560040 10.99981780 7.59480980 0.15932482 -0.04784165 0.01888184 +H 11.84669560 11.73912020 6.63979220 -0.03781003 0.16901468 -0.18647728 +H 11.37251500 11.71867380 10.67291680 -0.06073527 0.06456072 0.09980279 +H 12.87946120 10.98710280 10.03453020 0.13463949 -0.01878725 0.03259697 +N 8.51674120 9.66741620 11.98009320 -0.13753626 -0.57490169 -0.07945092 +O 8.79611880 10.85959440 12.10160420 0.12968940 0.52896879 0.04894532 +O 9.02621240 8.73769760 12.62331360 0.02113308 0.00967808 0.03858120 +O 11.59822620 11.87379740 8.65670160 -0.00033479 0.09948643 -0.22492381 +O 11.59617820 9.02893260 8.64306700 0.04177626 -0.09006493 -0.32986535 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=0.1 energy=-134.38904147 stress="0.00040966316165084814 6.872627435108808e-05 3.7541198154524966e-05 6.872627435108808e-05 0.0003086811301447247 -2.77633810296079e-05 3.7541198154524966e-05 -2.77633810296079e-05 0.0004642825268718339" free_energy=-134.38904147 pbc="T T T" +C 7.45707840 9.14069580 11.00050480 -0.21453713 0.16511137 0.36565298 +C 6.21461920 8.68735360 11.75679720 0.13475880 -0.09941177 -0.18982296 +C 12.57042600 10.31667100 7.65087660 -0.04663939 -0.21536809 -0.25546600 +C 12.63363160 11.47265860 8.61856740 -0.06690550 0.13422193 0.23138233 +C 10.53017600 9.63325660 8.59392260 -0.02571814 0.03140897 0.11783380 +C 10.59886380 10.80288040 9.57005100 -0.06320406 -0.03363034 -0.35158047 +H 7.29047800 10.09340820 10.49416080 -0.03841471 0.16891468 -0.11219271 +H 7.82089540 8.39236280 10.30637240 0.12327246 -0.28911560 -0.25038745 +H 6.40008800 7.74186680 12.27879080 0.01096775 -0.07577880 0.05903523 +H 5.89860340 9.44280560 12.47751440 -0.05143140 0.16116000 0.14235166 +H 5.40270520 8.52713560 11.03823220 -0.08597731 -0.01136599 -0.04734310 +H 13.57301600 9.93089440 7.42151580 0.07971989 0.00712510 -0.00623437 +H 12.09104700 10.63914280 6.70348600 -0.00503588 0.03554218 0.01099569 +H 9.94597980 9.92607580 7.69862360 -0.01754632 0.02322192 -0.03187987 +H 10.05324400 8.76138740 9.06675720 0.01968691 -0.02944450 -0.00803359 +H 13.19751860 11.17578120 9.52585600 0.01410284 -0.00747916 0.00497521 +H 13.12398280 12.34322240 8.16524260 0.04284363 0.08063890 -0.04724685 +H 9.59664360 11.18523980 9.79966120 -0.12004794 0.03467993 0.04213490 +H 11.08284760 10.48275940 10.50205160 0.13670807 -0.09043321 0.26669163 +N 8.58075900 9.39419960 11.97399300 -0.09334456 -0.03509645 -0.10650566 +O 8.52581700 10.42646780 12.64613420 -0.11522453 0.39446351 0.19658298 +O 9.47386660 8.54658960 12.04955200 0.30144369 -0.37917115 -0.04157733 +O 11.31503080 11.89628160 8.99178420 0.09467633 0.07366743 -0.04000384 +O 11.84068980 9.21598460 8.20391640 -0.01415350 -0.04386087 0.05063779 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=0.1 energy=-136.15144737 stress="0.0003823834726124597 2.9192973728854954e-06 3.567752097859098e-05 2.9192973728854954e-06 0.0003148788051520169 -1.9537458975259565e-05 3.567752097859098e-05 -1.9537458975259565e-05 0.00042565578048409883" free_energy=-136.15144737 pbc="T T T" +C 7.40073760 10.00808220 10.75465880 -0.18286703 -0.20134657 0.34822245 +C 6.56881000 8.77909140 11.06465840 0.30235574 0.05721150 -0.42881510 +C 11.67987940 10.37232660 8.36677480 -0.04418263 -0.12723302 0.16558750 +C 12.03249020 9.03457680 7.71735260 0.22655231 0.31468244 -0.12692050 +C 11.75916640 10.34450680 9.89154880 0.08429054 0.06085153 -0.25285618 +C 12.05862800 9.11475920 6.19458300 -0.00124520 0.05114188 -0.12072495 +H 6.81666800 10.92844920 10.70578940 -0.11409243 0.18764456 -0.03064282 +H 7.96617100 9.92590940 9.82336700 0.11978294 -0.05584287 -0.22730679 +H 7.20026680 7.88781280 11.13702680 0.02443258 -0.07599551 0.02639121 +H 6.01308740 8.88799740 11.99196260 -0.16522374 0.06625449 0.30773290 +H 5.85663820 8.63049900 10.24257200 -0.07119580 -0.01359386 -0.02519405 +H 12.36241660 11.15666060 8.01213600 0.11941123 0.08416229 -0.06457815 +H 10.67036640 10.68903920 8.06248940 -0.11317714 0.03415000 -0.02743075 +H 11.32610160 8.26265040 8.03596780 -0.21665823 -0.22018923 0.10968440 +H 13.02241020 8.71303140 8.07719780 0.07357243 -0.05293761 0.05525859 +H 11.01306920 9.65195500 10.30077720 -0.20335279 -0.19430064 0.10722565 +H 12.74625900 9.96102260 10.19646220 0.14999248 -0.08172423 0.04254927 +H 11.07988360 9.40736980 5.78922380 -0.09519233 0.02634752 -0.00510769 +H 12.78768160 9.86075140 5.84151000 0.01594233 0.02116057 0.05410557 +H 12.32836580 8.15636140 5.73626620 0.02757514 -0.14633631 -0.03328598 +H 10.83533240 11.65968860 11.03921080 0.03162387 -0.00741518 -0.02468453 +N 8.46076020 10.28754540 11.79771640 0.16350465 -0.06800829 0.13019496 +O 8.99331200 11.41011240 11.74282920 -0.01231317 0.07310370 -0.02982711 +O 8.75782720 9.40376840 12.60863640 -0.06579298 0.01601072 -0.07595988 +O 11.59616620 11.65255020 10.42749620 -0.05374278 0.25220211 0.12638198 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=0.1 energy=-136.07764231 stress="0.00037398177093659913 3.112533871271929e-05 2.4529598977905647e-05 3.112533871271929e-05 0.0002795215484896932 6.20684066344354e-05 2.4529598977905647e-05 6.20684066344354e-05 0.00034590393019421094" free_energy=-136.07764231 pbc="T T T" +C 7.57289700 10.07407460 10.65256460 0.00380353 -0.17456434 0.14461818 +C 6.74442360 8.86663700 11.03563660 0.26930063 0.16700335 0.19304830 +C 11.54547120 9.69907940 8.67195480 0.07522400 0.11840536 -0.22072111 +C 11.46433720 10.55295040 7.39874680 0.41881854 -0.57770104 0.08055448 +C 12.18119320 10.42343260 9.84849440 -0.08090435 -0.02268286 0.04711288 +C 10.89022600 9.78910680 6.21432860 -0.08602665 -0.18149437 -0.08721891 +H 6.97994320 10.98483020 10.56379980 -0.14534860 0.23755507 -0.03205639 +H 8.11500100 9.94323440 9.71278840 0.11606866 -0.03231063 -0.18631963 +H 7.36050760 7.96588480 11.10112700 0.07154012 -0.12264085 -0.01515068 +H 6.26021020 9.01133980 12.00750500 -0.05599614 0.02227087 0.05256724 +H 5.97368380 8.71511100 10.27894900 -0.20091098 -0.05706231 -0.20228753 +H 10.54057840 9.36627260 8.95742380 -0.23591158 -0.06292891 0.10108235 +H 12.11851940 8.78012860 8.45954520 0.06955941 -0.05812853 -0.03915711 +H 12.47532760 10.90646340 7.14353820 0.08871151 0.06794101 -0.01322487 +H 10.87210620 11.43975500 7.59497720 -0.34372888 0.49348432 0.11814510 +H 13.19228880 10.77197120 9.57454120 0.12780909 0.03824180 -0.02861444 +H 11.58779160 11.30747780 10.11787360 -0.03904696 0.06817624 0.01903653 +H 11.49280740 8.89899440 5.96919800 0.02256013 0.03567022 0.05500091 +H 9.86811820 9.43682960 6.41838280 -0.06050278 -0.01166370 0.04095319 +H 10.84460620 10.40729860 5.31155040 0.00152380 0.12280157 -0.12808623 +H 12.76857560 8.84593660 10.86463260 0.04718515 -0.06959605 -0.01760245 +N 8.65342040 10.43298540 11.66304460 -0.30480275 -0.17357376 -0.20680993 +O 9.31809860 11.43843520 11.40647620 0.23616445 0.40134272 -0.13147891 +O 8.78641060 9.71721780 12.65347580 0.03976302 -0.24840842 0.38177640 +O 12.21885840 9.62856200 11.03871220 -0.03485237 0.01986323 0.07483264 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=0.1 energy=-136.15634961 stress="0.00042461568916185257 2.2850882683408085e-05 3.7042938481005706e-05 2.2850882683408085e-05 0.00029656515007861484 3.592587062670987e-05 3.7042938481005706e-05 3.592587062670987e-05 0.0002906630417359789" free_energy=-136.15634961 pbc="T T T" +C 7.53439100 10.12586920 10.68886520 -0.06224038 0.03507933 0.43967688 +C 6.73323580 8.93166280 11.14077500 -0.00583310 -0.14240323 -0.12883671 +C 11.88794280 10.06189360 8.48136420 0.23008618 -0.04539518 0.24220650 +C 12.09212040 9.62377180 9.93876620 0.07033638 0.00256218 -0.16590799 +C 10.42521960 10.23617460 8.12052920 0.09592462 0.07053020 0.03487503 +C 13.56118760 9.42161560 10.31171640 -0.17217211 0.08807913 -0.19780907 +H 7.00083060 11.07524440 10.78951500 -0.04694901 0.10944962 0.00575068 +H 7.87438860 10.04185480 9.65950860 0.13980076 -0.03431799 -0.40902082 +H 7.29800280 8.00104320 11.02394180 0.05225310 -0.05762682 -0.01598966 +H 6.43543420 9.01610800 12.18741700 -0.04478157 0.05277699 0.21676407 +H 5.82264440 8.85978400 10.53336960 -0.07007087 0.01386507 -0.06981491 +H 12.42256500 11.00704540 8.29788980 0.00192570 0.07493071 -0.02328601 +H 12.34351400 9.31348440 7.81130240 0.02738109 -0.09385927 -0.08579819 +H 11.53677800 8.68963360 10.11627500 -0.04252399 -0.08121330 0.02859507 +H 11.64414480 10.37258620 10.60525740 -0.05686158 0.10264754 0.09744459 +H 9.88153720 9.30019200 8.32418500 -0.14120804 -0.24738413 0.07673968 +H 9.98156360 11.02280700 8.74296060 -0.07538452 0.11683423 0.10530058 +H 14.02605540 8.64697740 9.69019260 0.07455877 -0.10204867 -0.10753091 +H 14.13575340 10.34720680 10.17578840 0.05536011 0.09178560 -0.02035883 +H 13.66543380 9.11532720 11.35322280 0.02319937 -0.07213777 0.29030440 +H 10.64371120 10.02542400 6.17914400 -0.00432291 0.00249618 0.02998114 +N 8.81421400 10.31556140 11.48504400 -0.13666829 0.34342983 -0.26648295 +O 9.33826040 11.43858440 11.41617820 0.01449753 0.00015361 0.00882777 +O 9.26770380 9.35565520 12.10660900 0.13955318 -0.32158640 0.22106153 +O 10.20583900 10.65732300 6.77765960 -0.06586042 0.09335255 -0.30669186 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=0.1 energy=-136.09614465 stress="0.00031441284528822404 5.244994147901125e-05 8.071919058176287e-05 5.244994147901125e-05 0.0002140280887563929 4.471326635900441e-05 8.071919058176287e-05 4.471326635900441e-05 0.0003864150131530867" free_energy=-136.09614465 pbc="T T T" +C 7.48275960 10.12490860 10.68341260 0.17490409 0.08110406 -0.06240991 +C 6.72255820 8.90006000 11.10413980 -0.14378719 -0.15308281 0.03726335 +C 11.65919720 9.79823560 8.38258600 -0.10733229 -0.30001638 0.18716432 +C 11.53186580 11.30317680 8.24331840 0.01990045 0.38042971 -0.23643201 +C 11.84986400 9.33638000 9.82708140 0.05486267 0.04016795 -0.11948406 +C 11.46314040 11.76582240 6.78001800 -0.49967239 -0.11305284 0.41590787 +H 6.87794620 11.03733400 10.67365060 -0.06492788 0.10269287 0.00832059 +H 7.94208880 10.02651620 9.68885220 0.01681139 -0.00510736 -0.00648088 +H 7.35522220 8.00757960 11.09439760 0.08179609 -0.08019841 -0.01040398 +H 6.30645680 9.00802080 12.11192580 -0.02468262 0.02840195 0.07239261 +H 5.88894680 8.74048560 10.40619840 -0.02352976 -0.00116267 -0.03705307 +H 10.76491640 9.30002700 7.97107400 -0.04601296 -0.00581229 -0.01257582 +H 12.50803820 9.44254900 7.78187360 0.18533984 -0.07400999 -0.13457396 +H 12.38537000 11.79921660 8.73242260 0.08448670 0.00008404 0.05731235 +H 10.64107180 11.65108400 8.78836060 -0.08817240 0.01317156 0.03801085 +H 12.78490820 9.76328220 10.23531160 0.06349727 0.00354703 0.02238322 +H 11.03732920 9.71305200 10.45881620 -0.09957043 0.00846683 0.08272509 +H 12.36748320 11.50166140 6.24225640 0.43434325 -0.13115999 -0.26233192 +H 10.61426140 11.29245000 6.26141160 0.00503501 -0.01365514 -0.02542410 +H 11.32669820 12.84877400 6.70569280 0.00711710 0.19247589 0.00468442 +H 12.55542380 7.54424480 9.47516420 0.62910588 -0.31462536 -0.43506638 +N 8.65588340 10.45704340 11.59703560 -0.43416910 0.37216490 -0.70066311 +O 9.24476600 11.51552740 11.34449500 0.17947398 0.28385312 -0.05192179 +O 8.94891220 9.67275820 12.48542300 0.24549965 -0.62998414 0.73619401 +O 11.82915380 7.91114860 9.97965040 -0.65031637 0.31530746 0.43246230 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=0.1 energy=-136.25970381 stress="0.000445982609360018 -6.197721818610625e-05 5.9987081793772735e-06 -6.197721818610625e-05 0.00023575887021206997 -1.0070575110466623e-05 5.9987081793772735e-06 -1.0070575110466623e-05 0.00030813813757530023" free_energy=-136.25970381 pbc="T T T" +C 7.31907120 10.37825460 11.05032260 0.14447942 0.37442432 -0.05313329 +C 6.58030640 9.08721860 11.27987780 -0.12722696 -0.20323850 0.04704357 +C 11.71895220 9.54788260 8.51835320 -0.39647104 -0.02655065 -0.02977470 +C 13.03499560 10.29656260 8.58157220 0.33456607 0.01981548 0.00254892 +C 10.50432560 10.46446820 8.38537620 0.08431455 -0.26292849 0.06686379 +C 14.24189400 9.36864560 8.74290360 -0.11578015 0.09603708 -0.13137368 +H 6.86659360 11.24427860 11.54838180 -0.01356404 -0.02100609 -0.01386126 +H 7.44444500 10.59876320 9.97611560 -0.00047125 -0.01318032 0.03009777 +H 7.06781400 8.24895760 10.77325400 0.05682191 -0.06451311 -0.05476912 +H 6.50376400 8.84832900 12.34740580 0.00737507 -0.00017770 0.08917414 +H 5.56100620 9.17901060 10.88285280 -0.03967524 0.03751542 -0.03745518 +H 11.71709980 8.83842720 7.67988320 0.02507993 -0.10645958 -0.14325624 +H 11.59557300 8.94854300 9.43381560 0.00274093 -0.07673435 0.14038684 +H 13.00985640 11.00644580 9.41937300 -0.01149583 0.11544504 0.14388865 +H 13.16096840 10.90737040 7.67520380 0.00286554 0.05716571 -0.12464661 +H 10.51546920 11.20285880 9.20003980 -0.01608925 0.18440171 0.21648701 +H 10.53944280 11.01903580 7.44448380 -0.00832696 0.12384592 -0.25108810 +H 14.15932880 8.77735760 9.66011640 -0.01780842 -0.12328791 0.18267889 +H 14.31384820 8.66562160 7.90147840 0.00709906 -0.05515736 -0.06309716 +H 15.18382700 9.92802340 8.79128000 0.08265552 0.07768010 -0.00249133 +H 9.27912800 9.14739560 9.12700420 0.00387433 -0.35227035 0.43989821 +N 8.74663460 10.33443700 11.56572380 -0.37806356 -0.40223332 -0.24970612 +O 9.18803040 11.32869660 12.13220200 0.19405600 0.46566842 0.25828706 +O 9.38869180 9.29424100 11.34646240 0.16537249 -0.16559217 -0.02861854 +O 9.25723220 9.74912980 8.37193140 0.01367188 0.32133069 -0.43408350 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=0.1 energy=-136.1322236 stress="0.00044678197191678814 4.604003643691167e-05 2.994543134454406e-05 4.604003643691167e-05 0.00033720648084992953 1.7586207184780312e-05 2.994543134454406e-05 1.7586207184780312e-05 0.00032063245920009375" free_energy=-136.1322236 pbc="T T T" +C 7.48694500 10.24480900 10.87697520 -0.19571581 -0.13394982 0.64494096 +C 6.78279280 8.96371920 11.28095980 0.40595281 0.10191436 -0.01684205 +C 11.46224800 9.63929080 8.61178500 0.17406347 0.09531483 0.01093129 +C 10.66385640 10.74662260 7.93697480 -0.20857473 0.06393948 -0.26215261 +C 12.66825900 10.17135740 9.38081000 -0.08111732 -0.21650099 0.04640717 +C 9.45769340 10.22474400 7.14455340 0.33536777 0.12859769 0.00735834 +H 6.98072360 11.14805920 11.24637260 0.00157921 -0.00360471 -0.03304643 +H 7.60704540 10.34838780 9.80562140 0.05901542 0.05315122 -0.53336680 +H 7.32035620 8.08251260 10.91224720 0.01939071 -0.03840999 -0.02136804 +H 6.69800800 8.87706760 12.36824500 -0.00118054 0.01645949 0.10821933 +H 5.78251520 8.96462020 10.85392360 -0.36305190 -0.00106928 -0.15735336 +H 10.82446740 9.07274720 9.30317540 -0.09507654 -0.09201083 0.11316996 +H 11.80967360 8.92621540 7.84692400 0.04875321 -0.11858502 -0.09404900 +H 11.31939060 11.32313240 7.25834600 -0.00329395 -0.05796396 0.02525528 +H 10.31714080 11.45984540 8.69532460 -0.04063139 0.11270811 0.15395508 +H 13.30228840 10.77627900 8.71379680 0.12161681 0.11952944 -0.14925439 +H 12.33405400 10.82201200 10.19619740 -0.06115413 0.10002616 0.13822725 +H 9.78092960 9.55348000 6.33925120 0.02053173 -0.11402544 -0.09409585 +H 8.77366200 9.65932260 7.78427020 -0.15595931 -0.13967842 0.15881215 +H 8.89235060 11.04133720 6.68239600 -0.08487942 0.12542484 -0.03632821 +H 13.74333520 8.52882020 9.32543140 0.07821960 -0.14927951 -0.16873826 +N 8.89482040 10.35627460 11.42696220 0.10312499 -0.03143528 -0.01058127 +O 9.48777160 11.41782320 11.19378920 0.01879905 0.18148902 -0.05972899 +O 9.37054660 9.40133560 12.04911540 -0.02778854 -0.13948024 0.05680251 +O 13.44080620 9.14129920 10.01261440 -0.06799119 0.13743885 0.17282595 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=0.1 energy=-136.12548048 stress="0.00036742015977368585 1.0483313625943032e-05 2.813740346397645e-05 1.0483313625943032e-05 0.00021432962854528255 3.0101980876439464e-05 2.813740346397645e-05 3.0101980876439464e-05 0.00042980138460400137" free_energy=-136.12548048 pbc="T T T" +C 7.14626420 10.15445980 10.70827800 -0.24779593 -0.12123724 -0.00053394 +C 6.43753480 8.84116080 10.97483000 0.12932112 0.20252645 0.20463038 +C 12.15791600 9.95323360 8.73493340 -0.45149540 0.47679769 -0.07710750 +C 11.09467900 9.93986660 9.83011600 -0.04019167 -0.08668852 0.26349475 +C 11.56701600 10.09065320 7.33810000 0.06094408 0.01965757 0.01837775 +C 11.68892340 9.78332840 11.23624280 -0.38859116 0.41754109 -0.16182499 +H 6.46013720 11.00564600 10.60679320 -0.00404537 0.01594385 0.00944650 +H 7.76187980 10.12217120 9.80371660 0.11811193 0.00920450 -0.14308348 +H 7.15210580 8.01864920 11.07423440 0.06067695 -0.08303128 -0.00000976 +H 5.84463100 8.89043000 11.89811880 -0.00266957 -0.00720970 -0.01611106 +H 5.76462760 8.62470140 10.13994580 -0.10461617 -0.02514415 -0.14063361 +H 12.84351320 10.79259140 8.90332840 0.16329329 0.13596018 0.03274931 +H 12.74970900 9.04384940 8.78969960 0.33204222 -0.51595092 0.02653778 +H 10.38301460 9.11613640 9.64431780 -0.02198358 -0.05631810 -0.03311776 +H 10.50188940 10.86953500 9.78729820 0.03204738 0.03817368 -0.02334556 +H 10.88597640 9.25006840 7.12863480 -0.14947472 -0.17635994 -0.01031993 +H 10.97465580 11.01190060 7.25534040 -0.06221529 0.09983558 0.06199244 +H 12.24875820 8.85764600 11.32339240 0.25981229 -0.43373249 0.04445688 +H 12.37113180 10.61355640 11.45587700 0.10672784 0.08451440 0.03792259 +H 10.90820360 9.78929240 12.01076640 0.00908055 -0.02636780 -0.01073645 +H 13.10537200 9.40222380 6.32567520 0.05471277 -0.09516761 0.01302073 +N 8.11308440 10.56825700 11.79630260 -0.23064092 -0.53140335 0.03836044 +O 8.59981920 11.69081660 11.68932000 0.26727250 0.62555313 -0.06202923 +O 8.36766720 9.75782600 12.69653220 0.01374083 -0.07910778 0.08671430 +O 12.55313100 10.20128080 6.31052400 0.09593603 0.11201076 -0.15885058 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=0.1 energy=-136.11439034 stress="0.00033690735652507157 0.00011797041446380842 -6.918395173227085e-05 0.00011797041446380842 0.0003204678518799168 -3.802811700596249e-05 -6.918395173227085e-05 -3.802811700596249e-05 0.000313562963956589" free_energy=-136.11439034 pbc="T T T" +C 7.76303460 10.35043200 10.81797820 -0.04375596 -0.19160143 0.25568103 +C 6.92443560 9.08819680 10.95341760 0.08709130 0.25809040 0.12274761 +C 11.49667860 9.82131220 8.90271440 0.07323971 -0.20941184 -0.03562038 +C 11.49709060 8.76570260 7.79836580 0.06506398 -0.11591528 -0.01557035 +C 11.60315500 11.24038520 8.39386400 0.10563726 0.40172090 0.00218163 +C 11.34869620 7.34225240 8.34546180 -0.36222025 0.30725414 -0.19137311 +H 7.19722520 11.26516600 10.98348700 -0.13215630 0.20274862 0.02484038 +H 8.27220280 10.40374200 9.85327360 0.12906426 0.00778845 -0.21634480 +H 7.54551740 8.19820440 10.85372000 0.14478656 -0.19567712 -0.03179661 +H 6.41349400 9.05850500 11.92379120 -0.02004968 -0.00517973 0.06218984 +H 6.16505640 9.07565420 10.17013780 -0.17881285 0.00216572 -0.19131673 +H 10.58021380 9.72354120 9.49400640 -0.21570610 -0.01966895 0.12846621 +H 12.32186180 9.61874600 9.60353360 0.11094200 -0.02581715 0.08805545 +H 12.42563600 8.83891380 7.20614560 0.01756354 0.01708532 0.00347923 +H 10.67488460 8.97932720 7.09565600 -0.05057343 0.00167698 -0.03545959 +H 12.57794300 11.40790100 7.89202700 -0.00588181 -0.03995813 0.02178924 +H 10.82596180 11.44431640 7.64341680 -0.09224271 0.00015197 -0.04179747 +H 12.17231360 7.08457660 9.00569920 0.34867646 -0.10339759 0.27552475 +H 10.41784320 7.24545600 8.92436500 -0.02141935 -0.00895632 0.04228643 +H 11.31363560 6.60333120 7.53959120 0.02350256 -0.13065455 -0.14733582 +H 12.01032040 12.05773900 10.13620640 0.42269832 -0.12376197 0.49623243 +N 8.88081740 10.37074440 11.84354860 -0.27134972 -0.11601453 -0.36249762 +O 8.98604600 11.36025420 12.56609080 0.02411299 0.41093012 0.28820422 +O 9.62097520 9.38280280 11.86623060 0.29220698 -0.33330499 0.04124168 +O 11.39384600 12.23070480 9.41962440 -0.45041775 0.00970696 -0.58380766 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=0.1 energy=-136.22233887 stress="0.00037119913764753395 2.8518385181020363e-05 3.6059226710693494e-05 2.8518385181020363e-05 0.00035251602892444355 -1.9471286495506952e-05 3.6059226710693494e-05 -1.9471286495506952e-05 0.0004234215449113611" free_energy=-136.22233887 pbc="T T T" +C 7.71511300 10.25450900 10.69801260 0.14778915 0.32275728 -0.23875975 +C 6.84163660 9.10243880 11.10764140 0.07002478 0.00358375 0.16799166 +C 11.66219060 10.24621860 8.64750500 -0.06969155 -0.12228571 -0.01328855 +C 10.88801600 9.67089620 7.46808020 -0.10234385 0.00382177 -0.22836459 +C 11.77843900 9.27508760 9.81770060 0.21243620 0.17282411 0.04783850 +C 10.75668420 10.64850540 6.29388420 0.19454349 -0.32250398 0.08429934 +H 7.22142980 11.23547180 10.76734280 -0.02274116 -0.03704619 0.01075748 +H 8.10620620 10.16879720 9.67114700 -0.03374372 -0.02219732 0.04061842 +H 7.37640060 8.15356680 11.02942840 0.07158450 -0.16752628 -0.02269189 +H 6.50009960 9.21368920 12.14172740 -0.05868284 -0.00099373 0.08446939 +H 5.96809440 9.06744380 10.45236060 -0.17402415 -0.00116030 -0.13386769 +H 12.66647620 10.54321340 8.32517040 0.23191754 0.04476164 -0.03800125 +H 11.16819860 11.16231600 8.99399660 -0.12685717 0.18627859 0.10455114 +H 9.87961400 9.37227340 7.80052160 -0.09250051 -0.02244772 0.06017232 +H 11.36757680 8.73849460 7.12293800 0.03678313 0.00379356 -0.01730787 +H 10.78163660 8.88503860 10.08362820 -0.18749607 -0.08196183 0.05494022 +H 12.38917340 8.40722700 9.53012920 0.05159329 -0.07011971 -0.00842214 +H 10.26212280 11.57209380 6.60153840 -0.13212111 0.24642305 0.08996190 +H 11.74622040 10.91509400 5.90049480 0.09937138 0.06526436 -0.02660080 +H 10.18391740 10.21593800 5.46489940 -0.08936533 -0.05785347 -0.06722936 +H 11.82198000 10.50209420 11.33713280 -0.31750427 0.33443240 0.19185584 +N 8.96124060 10.40969440 11.54417940 0.17943943 0.06588348 0.09459553 +O 9.71707100 11.35643220 11.25396340 -0.12858676 -0.03632431 -0.07390156 +O 9.16857620 9.60127340 12.45206280 -0.04001184 -0.10835849 0.07505800 +O 12.42277300 9.84452040 10.96077760 0.28018744 -0.39904494 -0.23867430 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=0.1 energy=-136.14824744 stress="0.0003600665947253348 2.0781167049719567e-05 8.669780734326392e-06 2.0781167049719567e-05 0.000333712727460116 1.8895407414498207e-05 8.669780734326392e-06 1.8895407414498207e-05 0.00032226827136085996" free_energy=-136.14824744 pbc="T T T" +C 7.25601580 10.44199400 10.89002000 -0.26359396 -0.14480045 0.05161590 +C 6.60388780 9.13611680 11.29787060 0.12558576 0.16326529 -0.07433832 +C 11.46117620 9.82658080 8.40364320 -0.01681882 0.08049420 0.09926186 +C 11.45329000 9.16996220 9.78407980 0.00829977 -0.03474501 -0.08110073 +C 12.67259460 10.71276260 8.17339560 0.05106409 0.21723568 -0.07862332 +C 10.30586720 8.17695160 9.95693420 0.00816224 0.39942147 0.11032109 +H 6.61550740 11.31312740 11.09181740 0.01177592 0.02696397 0.01869024 +H 7.52916420 10.47680620 9.83191040 0.05430845 0.00787228 -0.14340269 +H 7.26426840 8.28746160 11.09866500 0.09275105 -0.11327281 -0.01339668 +H 6.34931720 9.13133040 12.35909320 -0.04215802 0.00222799 0.16896615 +H 5.68664080 9.00005900 10.71504200 -0.12281199 0.00538088 -0.07532191 +H 11.42945080 9.06446380 7.61778000 0.00045347 -0.20193573 -0.18870483 +H 10.54817120 10.43311420 8.28678400 -0.12294722 0.06682682 0.00328146 +H 11.39420280 9.95146560 10.55492380 -0.02619000 0.06478910 0.09598628 +H 12.41231360 8.65180800 9.94641440 0.05456307 -0.04567531 0.01479358 +H 12.74786440 11.47602940 8.97037020 -0.02923341 0.03660105 0.05060828 +H 13.59167020 10.11839340 8.21411400 0.16264042 -0.13231276 0.01522330 +H 9.34030540 8.65753640 9.74255220 -0.07333710 0.02393185 -0.03693266 +H 10.40341680 7.33446820 9.27653180 0.04296860 -0.33397955 -0.27942179 +H 10.26014920 7.79104860 10.97762040 -0.00740433 -0.10563543 0.22466387 +H 11.92783180 11.91949720 6.81339920 -0.22906838 0.17819413 -0.02536313 +N 8.53862900 10.73841320 11.63051040 -0.16079717 -0.25024289 0.20036376 +O 9.23151200 11.64863760 11.17404320 0.31023968 0.39853241 -0.22146063 +O 8.80426560 10.07698100 12.64068620 -0.00408604 -0.09577686 0.09110795 +O 12.69730400 11.33596100 6.87774300 0.17563390 -0.21336031 0.07318296 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=0.1 energy=-119.5604626 stress="0.000365458565802585 -1.6262383099180472e-05 -3.380601695021314e-05 -1.6262383099180472e-05 0.000281506491946434 -2.5271052813005823e-05 -3.380601695021314e-05 -2.5271052813005823e-05 0.0003523060333499032" free_energy=-119.5604626 pbc="T T T" +C 9.58974500 7.59225320 10.18934780 -0.11135664 0.44994586 0.23529435 +C 9.01430240 7.48289700 11.58304700 0.02869203 0.08046791 -0.11528600 +C 9.31610840 11.70620240 10.02988440 0.52710520 -0.09896082 -0.26080083 +C 9.53047560 12.33611800 8.65180340 -0.26184498 -0.57934719 0.08129483 +C 10.63284880 11.55581240 10.79994040 -0.07868391 0.07831502 -0.24883456 +H 9.02626520 8.27565120 9.54086580 -0.01733730 -0.04050051 -0.02386424 +H 9.66715400 6.63263420 9.68342600 0.01939471 -0.35900693 -0.18923078 +H 9.58834720 6.79438920 12.20135780 0.15361039 -0.16411871 0.13555336 +H 8.99114760 8.45477540 12.08772320 0.00792563 0.10518546 -0.00010254 +H 7.98974860 7.11084540 11.51136400 -0.23163040 -0.08241499 -0.01867610 +H 8.61007440 12.31743200 10.58769540 -0.29342979 0.25635365 0.23457882 +H 8.84611540 10.72045020 9.89891260 -0.09490880 -0.16145988 -0.03460748 +H 10.00173760 13.30818540 8.75664180 0.21234664 0.46961879 0.04723761 +H 10.20671100 11.70111200 8.04884740 0.05604601 -0.01633831 0.00808187 +H 11.07674860 12.53836080 11.00528280 0.04437873 0.09372916 0.03302206 +H 10.48255040 11.05428020 11.75741020 -0.02732840 -0.11851342 0.24005391 +H 11.37129400 10.97352420 10.22943940 -0.00219632 -0.01657873 -0.01823868 +H 7.88352460 11.72966780 7.75426920 -0.03140947 -0.16319855 -0.01470850 +N 10.99811160 8.14093120 10.17437560 0.30383781 0.07412006 -0.22174434 +O 11.65394580 8.12858800 11.22012180 -0.02598707 -0.03776204 0.21486699 +O 11.41881840 8.55864380 9.08357560 -0.13409963 -0.02405097 -0.02698668 +O 8.30747180 12.57977380 7.94980460 -0.04312446 0.25451513 -0.05690308 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=0.1 energy=-119.57964333 stress="0.0003439369872497892 2.984118565912356e-05 2.298518747677884e-05 2.984118565912356e-05 0.000405136788025212 2.9880488442089243e-05 2.298518747677884e-05 2.9880488442089243e-05 0.00015915425720834487" free_energy=-119.57964333 pbc="T T T" +C 9.68135840 7.80430000 10.29123200 0.10321029 0.00524482 -0.26157970 +C 9.00881000 7.51354180 11.59890300 -0.12093442 -0.04411046 0.33358394 +C 9.67336100 12.58548660 9.68166900 -0.17525198 -0.28560094 0.20399933 +C 9.16021700 11.41960740 8.83884800 -0.06851870 0.11790959 0.33885446 +C 10.17802060 12.13140460 11.05485140 -0.38411158 0.22450262 -0.04313024 +H 9.10126500 8.47444940 9.64285680 -0.02333108 0.02788447 -0.02822759 +H 9.90976220 6.90277580 9.70522480 0.00474484 -0.00215881 -0.00196372 +H 9.60481420 6.83733400 12.22445780 0.02864519 -0.01217303 -0.00275306 +H 8.83017800 8.43021160 12.17528220 0.00462025 0.03405588 -0.01248468 +H 8.03819060 7.03690400 11.40989920 -0.05906445 -0.03821523 -0.04890908 +H 10.46890040 13.09196440 9.13131520 0.22370781 0.14638290 -0.16521879 +H 8.85696400 13.31481320 9.80881940 -0.06786736 0.08091665 0.01312987 +H 9.97123580 10.71266000 8.64953120 0.23121225 -0.20154933 -0.04464718 +H 8.36969320 10.87785880 9.40090740 -0.01593600 -0.00653575 0.03920665 +H 11.01131340 11.43752960 10.96754940 0.30797087 -0.25768423 -0.03771715 +H 10.51817680 12.98779820 11.64862400 0.04595231 0.06831935 0.06797487 +H 9.38088220 11.63210700 11.63123540 0.02336639 -0.00491568 -0.03158634 +H 7.97728540 12.45585980 7.66616580 0.03869073 -0.03319223 0.00243992 +N 11.02010840 8.50597960 10.44199380 -0.43485689 -0.21529577 0.00100796 +O 11.42405360 8.75557300 11.57524900 0.20928972 0.11818364 0.60592259 +O 11.60577420 8.79208520 9.39881800 0.29329014 0.13045275 -0.58343955 +O 8.69004080 11.80013160 7.55448640 -0.16482829 0.14757880 -0.34446252 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=0.1 energy=-119.61435478 stress="0.0003671997720864509 3.2430962557708045e-05 -5.46210878775045e-05 3.2430962557708045e-05 0.0003909865503387578 2.9109399921659373e-06 -5.46210878775045e-05 2.9109399921659373e-06 0.0003094016062676528" free_energy=-119.61435478 pbc="T T T" +C 9.78241280 7.99564460 10.29277140 0.05574705 -0.09982091 -0.04227006 +C 9.18013340 7.68058060 11.64050340 -0.20776046 0.51599627 -0.20852970 +C 9.10147040 11.43612020 8.56350440 -0.03329295 -0.13233060 -0.43997639 +C 9.35783880 12.08915700 9.90069200 0.13739120 0.11560407 0.39904798 +C 9.15943060 12.42785560 7.39498300 0.10958813 0.11123095 0.44689020 +H 9.26992600 8.80454260 9.76880200 -0.13504954 0.10855530 -0.04406486 +H 9.82058460 7.12716200 9.62050360 0.00038574 -0.05259635 -0.02384754 +H 9.70111740 6.87729180 12.14305720 0.24783991 -0.37861546 0.23426825 +H 9.20162440 8.57347480 12.28120640 0.01060422 -0.05000794 0.01317909 +H 8.13256900 7.38997840 11.48884260 -0.07676758 -0.06185871 0.01701004 +H 9.84187920 10.63551840 8.40875340 0.02528244 -0.03305770 0.01036375 +H 8.10992780 10.95321740 8.58278080 -0.08056247 -0.02316497 0.01040865 +H 10.39694020 12.45338120 9.96136020 -0.02493785 -0.04256570 -0.01433707 +H 8.70306440 12.96670440 10.03899660 -0.07143940 0.08192579 -0.00656671 +H 10.13825800 12.92940040 7.35426840 0.02270037 0.00407120 -0.01986612 +H 9.00091320 11.93125220 6.43989100 -0.04886427 -0.17904552 -0.29090344 +H 8.39280160 13.20807980 7.50188920 -0.05030247 0.06376599 -0.00875275 +H 8.26223740 11.07173540 11.18389360 -0.32010457 -0.02888334 0.04072838 +N 11.21516260 8.46911500 10.36431080 0.12115097 0.08267203 -0.19923993 +O 11.82621900 8.35014160 11.42671020 0.11111356 -0.05718492 0.33732238 +O 11.69557340 8.93958820 9.32034440 -0.12616505 0.00407329 -0.06325765 +O 9.20774140 11.18308500 11.01634320 0.33344299 0.05123725 -0.14760650 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=0.1 energy=-119.61109841 stress="0.0003800173851594377 1.3036677560287116e-05 1.8497336445467624e-07 1.3036677560287116e-05 0.0003449880324205515 -6.691434552731679e-05 1.8497336445467624e-07 -6.691434552731679e-05 0.0002333346181355039" free_energy=-119.61109841 pbc="T T T" +C 9.65850620 7.74506700 10.29181440 -0.19171111 -0.03138079 0.18858115 +C 9.02383220 7.50132520 11.64646940 0.09783711 -0.35725496 -0.31703614 +C 9.61623400 12.74129860 9.04527440 -0.16179602 -0.00833665 -0.01209397 +C 9.25646720 11.33089960 9.48420380 -0.03866947 -0.06646727 -0.02156747 +C 10.87780340 12.76350760 8.19041500 -0.11051613 -0.08428924 -0.02551559 +H 9.06061640 8.42833580 9.67907540 -0.04944958 0.11200797 -0.09236032 +H 9.81343980 6.83164120 9.71047760 0.04378104 -0.12963915 -0.07085868 +H 9.63871400 6.82991280 12.25653120 0.04568067 -0.00833054 0.06946341 +H 8.87437360 8.43109660 12.18524300 -0.05659259 0.32580704 0.18881376 +H 8.04610400 7.02060580 11.49240700 -0.00146383 0.03908144 -0.01213803 +H 8.76449060 13.17073640 8.49724380 -0.05512183 0.02550754 -0.06211780 +H 9.75516720 13.36443600 9.93982740 0.04717914 0.11896652 0.15517583 +H 9.11221860 10.68940960 8.60309020 -0.00215377 -0.04680915 -0.09216163 +H 10.09178200 10.90704600 10.06457680 0.13915041 -0.03929368 0.08563977 +H 10.73034680 12.19400440 7.26353180 -0.00050861 -0.03555008 -0.10559225 +H 11.16049680 13.78359920 7.91784820 0.04609195 0.17525694 -0.05354782 +H 11.72051260 12.30836800 8.71925940 0.19038344 -0.07034896 0.10835324 +H 8.10014780 11.79621280 11.00094620 0.01966666 0.19128327 0.28205162 +N 11.02108380 8.39694300 10.36238140 -0.27294368 -0.09250315 0.29173894 +O 11.42683740 8.78053820 11.46467540 0.11495695 0.10218193 0.21986277 +O 11.62723540 8.52008680 9.29790760 0.24745805 0.04731070 -0.45897106 +O 8.03075300 11.22538860 10.22337780 -0.05125881 -0.16719972 -0.26571975 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=0.1 energy=-119.70930289 stress="0.0003249310801577264 2.441889957204898e-05 2.4913046091054288e-06 2.441889957204898e-05 0.00039988931412573514 -1.8353313622387868e-05 2.4913046091054288e-06 -1.8353313622387868e-05 0.00033543665724672145" free_energy=-119.70930289 pbc="T T T" +C 9.60236940 7.75645100 10.43004640 -0.11173632 -0.12443930 -0.00288758 +C 8.92565360 7.50526660 11.75819720 0.06324287 -0.06746158 0.00698726 +C 9.81475040 11.38408200 8.56164940 -0.30717957 0.12278520 -0.06471121 +C 9.03998900 12.16038480 9.62892980 0.15283736 0.13032275 -0.21907182 +C 9.98865280 12.17852660 7.26601940 0.00811381 -0.07718447 0.14309524 +H 8.94077640 8.28375840 9.72710780 -0.02053868 0.03637902 -0.03817852 +H 9.96826580 6.84684020 9.93856020 0.00901210 -0.00452386 -0.00706451 +H 9.62278120 7.07080520 12.48656600 0.01997493 -0.01348034 0.01172486 +H 8.51446880 8.42667620 12.17596020 -0.04790520 0.13862883 0.05275778 +H 8.10276580 6.79423940 11.60705680 -0.04035166 -0.02385989 -0.02531888 +H 10.79313540 11.09820480 8.96095280 0.24746618 -0.06966752 0.08451345 +H 9.26770180 10.45005760 8.35464600 -0.01187463 -0.05991833 -0.01972342 +H 9.60114160 13.08084820 9.89315940 -0.00886582 -0.02707492 0.03508647 +H 8.07137700 12.48850060 9.22066980 -0.06010066 -0.02218228 0.01268048 +H 10.51895320 13.12157160 7.44714340 0.06808924 0.12463399 0.01932863 +H 10.56721340 11.61064380 6.52858500 0.05573150 -0.05349348 -0.07821711 +H 9.01834520 12.42360540 6.81507920 -0.09947886 0.02713280 -0.03755365 +H 9.56090920 11.08069720 11.18337820 0.39749651 -0.15792664 0.20021680 +N 10.80589540 8.65775480 10.52721180 -0.08247463 -0.05244123 0.03311338 +O 10.87980680 9.43839300 11.48533240 -0.02722017 0.20052731 0.27615858 +O 11.62845020 8.59204300 9.61283900 0.24289933 -0.07607858 -0.30533313 +O 8.73425120 11.39207940 10.78918580 -0.44713764 0.04932251 -0.07760309 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=0.1 energy=-119.55718391 stress="0.0004047897850838494 2.3697250045405236e-05 -1.753447755714499e-05 2.3697250045405236e-05 0.00034208495672988416 -1.7553177118486137e-05 -1.753447755714499e-05 -1.7553177118486137e-05 0.000171592286662332" free_energy=-119.55718391 pbc="T T T" +C 9.88323940 7.31177520 10.33325780 -0.11421178 0.06379477 0.19272674 +C 9.26772860 7.21967740 11.71646740 0.38278129 -0.52324428 -0.24024608 +C 8.59875960 12.11363200 9.51355200 0.31765670 -0.21555965 0.11881308 +C 10.03458500 12.24140960 8.99855840 -0.42925628 0.22558486 -0.31310380 +C 8.21772160 10.66148020 9.79912300 0.01291480 0.07772760 -0.02714063 +H 9.16251360 7.60121800 9.56322920 -0.09595808 0.04402862 -0.11407933 +H 10.35388580 6.37877440 10.00778540 0.07592363 -0.14613020 -0.02628476 +H 10.01913000 6.93963260 12.46696520 -0.03341614 0.02869278 -0.01156700 +H 8.81541480 8.15537980 12.01281260 -0.22637567 0.48451379 0.15009978 +H 8.48974720 6.44330800 11.70036060 -0.03021984 -0.01051143 -0.00292031 +H 8.50750380 12.71386420 10.42672220 -0.04096230 0.11204301 0.14014160 +H 7.90582640 12.54316100 8.78093300 -0.13490304 0.10532917 -0.20029353 +H 10.74171300 11.84117400 9.72368300 0.23094972 -0.13428920 0.27307738 +H 10.15045540 11.65290580 8.06932920 0.03420818 -0.05703132 -0.04442835 +H 8.86093700 10.23576020 10.57993220 0.06823261 -0.01689360 0.08623500 +H 7.18070980 10.57771580 10.14177700 -0.13387801 -0.00955061 0.04545069 +H 8.32224600 10.03999020 8.90007340 0.01707722 -0.07358652 -0.10864471 +H 9.85778920 13.98988080 8.10372400 -0.08256911 0.00547351 -0.08303239 +N 10.98968380 8.34807020 10.22060860 -0.50915180 -0.35783751 0.77647417 +O 11.38927700 8.88088160 11.25957660 0.15569445 0.19902738 0.31162676 +O 11.40830400 8.57516280 9.09613300 0.39461853 0.21613373 -1.04460417 +O 10.42962540 13.60386640 8.78721460 0.14084491 -0.01771489 0.12169986 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=0.1 energy=-119.57143559 stress="0.0003086760682808236 2.4842317309639776e-05 -7.599823790912728e-06 2.4842317309639776e-05 0.0003307579720738864 -0.00010166024012925106 -7.599823790912728e-06 -0.00010166024012925106 0.00018477406682677766" free_energy=-119.57143559 pbc="T T T" +C 9.72099280 7.69281580 10.25081700 -0.13477134 0.47492044 0.40985174 +C 8.98529260 7.49840300 11.56171200 0.40584485 0.15748958 -0.08464304 +C 9.62552600 12.77572540 9.31487100 -0.17837751 -0.18681182 -0.27817949 +C 9.15750040 11.32230180 9.24770120 0.11456416 0.30128345 0.09929990 +C 10.28474040 13.09876540 10.64252500 -0.07541193 0.04079777 0.11208703 +H 9.15828680 8.32133020 9.54491100 -0.00815455 0.00938944 -0.05351322 +H 9.97653720 6.76795380 9.74909460 0.13917766 -0.38603662 -0.21536194 +H 9.57478200 6.89387240 12.25960700 0.04149192 -0.06579685 0.06576351 +H 8.76971120 8.45639800 12.04301340 -0.03178411 0.10705652 0.02787673 +H 8.04858860 6.98619300 11.36658220 -0.40506107 -0.22205152 -0.07754086 +H 10.31582560 12.95294540 8.47654520 0.06330810 0.02313509 -0.03269169 +H 8.75854940 13.43607980 9.14825420 -0.07830655 0.07375457 0.00373944 +H 10.02717100 10.66873880 9.34237080 0.23538309 -0.17100856 0.02700011 +H 8.48997760 11.10840840 10.09677800 -0.16213758 -0.04066991 0.22260045 +H 11.13702560 12.44250620 10.83133820 0.22866058 -0.18371386 0.04680813 +H 10.64910680 14.12828400 10.66841940 0.06484295 0.22065783 0.00488115 +H 9.58465880 12.97434500 11.47903000 -0.07726958 -0.01678819 0.08695921 +H 7.79277040 11.54800860 7.85070780 0.06003892 -0.04544834 0.03226364 +N 11.04215920 8.43504880 10.42000460 -0.40457378 -0.51538822 -0.51716679 +O 11.23539260 9.06783640 11.45118820 0.09944792 0.42958720 0.72277632 +O 11.82005600 8.36589500 9.46413900 0.28587866 0.00479263 -0.29249631 +O 8.54587880 10.95090440 8.01775580 -0.18279083 -0.00915063 -0.31031402 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=0.1 energy=-119.55285358 stress="0.00039959515804214137 1.5852191119427423e-05 -1.912850905582257e-05 1.5852191119427423e-05 0.00036146003036221564 -1.7746670142897645e-05 -1.912850905582257e-05 -1.7746670142897645e-05 0.00021386130939104016" free_energy=-119.55285358 pbc="T T T" +C 9.96344920 7.13180060 10.34274520 0.16326317 0.01602570 0.29520269 +C 9.19529380 7.12062220 11.64038320 -0.05534200 -0.12805799 0.07262799 +C 8.61003560 12.04523420 9.44807560 0.07532641 -0.15174455 0.00991821 +C 9.92216800 12.66959820 8.98395680 -0.06466894 -0.13867271 0.00870606 +C 8.82769380 10.71259660 10.16827760 0.22571637 0.17600779 -0.16140147 +H 9.40090040 7.54550320 9.50720120 -0.13421320 0.12096664 -0.21536255 +H 10.31542800 6.13785320 10.04744540 0.06142954 -0.13754825 -0.05036570 +H 9.78733640 6.69497640 12.46077820 0.00404710 -0.00479038 -0.02801439 +H 8.89190900 8.13048100 11.93045220 -0.04756113 0.12896975 0.02787836 +H 8.28855440 6.51077380 11.51225820 0.00449336 -0.00123785 0.00177652 +H 8.09298440 12.75554540 10.10313860 -0.09265074 0.13383822 0.11428092 +H 7.95633960 11.89053420 8.57445520 -0.05176245 -0.00889487 -0.08331151 +H 10.56442040 12.88290980 9.84780840 0.08049089 0.01105870 0.11168028 +H 10.47064740 11.95748140 8.34005980 0.04744739 -0.06809187 -0.03970910 +H 9.46615800 10.84006300 11.05287300 0.03331779 0.00393317 0.09165587 +H 7.88473380 10.26775240 10.49107120 -0.23043109 -0.09663188 0.07094357 +H 9.33540900 9.99961920 9.50292000 0.00865878 -0.06268729 -0.04478159 +H 9.23642460 13.77736080 7.51722360 -0.11673457 -0.03801281 -0.17816625 +N 11.23310660 7.97213420 10.40936240 -0.36594486 -0.28428517 -0.45491649 +O 11.61524020 8.37965140 11.50088200 0.19244236 0.21895339 0.61071693 +O 11.79661260 8.17346880 9.32794080 0.16583022 0.07027662 -0.25313556 +O 9.75179160 13.92263120 8.32507520 0.09684561 0.24062566 0.09377723 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=0.1 energy=-119.58914551 stress="0.00036685483508460895 1.741610109506349e-05 -7.65145979591116e-06 1.741610109506349e-05 0.00036551766665249795 -6.296831366171437e-05 -7.65145979591116e-06 -6.296831366171437e-05 0.00035089891632501845" free_energy=-119.58914551 pbc="T T T" +C 9.59131960 7.76886120 10.31451540 -0.02380695 -0.00150107 -0.01179553 +C 8.92608320 7.51752700 11.65375580 0.32185688 0.28747728 -0.01748560 +C 10.05493440 12.33331300 8.87333240 -0.07028317 -0.29167784 -0.05964345 +C 8.92623440 11.63476680 9.62937200 0.21608377 -0.06611064 -0.06875136 +C 11.10614900 11.34244980 8.36609420 -0.17385114 0.07272615 0.16136362 +H 9.05298360 8.52956640 9.72908360 -0.00854961 0.02289983 -0.01381459 +H 9.70219100 6.86998640 9.70112000 -0.00448390 -0.06797203 -0.03570214 +H 9.48609240 6.78041060 12.23673380 0.05904797 -0.12588710 0.08631929 +H 8.86385060 8.44474260 12.23804040 -0.03273547 -0.01683350 -0.01381821 +H 7.91942080 7.13597220 11.48570960 -0.27825069 -0.09710187 -0.04727618 +H 9.61796820 12.89318500 8.03709900 -0.07079548 0.08770293 -0.12275773 +H 10.52422340 13.07081660 9.53687580 0.10983980 0.13988049 0.13320526 +H 8.42282320 10.91688000 8.96340460 -0.02017399 -0.05669327 -0.04970879 +H 9.34823280 11.06332160 10.47867420 0.01491893 -0.03605367 0.04819954 +H 10.65668640 10.57475200 7.72265880 -0.06757156 -0.07907996 -0.06877592 +H 11.87634620 11.84708860 7.78130560 0.18783070 0.12989758 -0.15046667 +H 11.60834280 10.83241200 9.19650000 0.05548078 -0.07132250 0.09878924 +H 8.27830360 13.14940040 10.68585580 0.15636352 0.25767269 0.25174760 +N 10.99366140 8.33446780 10.43974360 -0.29897804 0.10913158 0.31781294 +O 11.19623160 9.15944180 11.34410000 0.02871329 -0.00243166 -0.02310320 +O 11.82647780 7.96837660 9.60858520 0.23894749 -0.09901012 -0.24529844 +O 7.89482940 12.51306800 10.06887180 -0.33960315 -0.09571331 -0.16903969 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=0.1 energy=-119.53600372 stress="0.00040557720763366174 -7.685669507430126e-07 2.4758974438281857e-05 -7.685669507430126e-07 0.00037007878675943796 -3.31420514509108e-05 2.4758974438281857e-05 -3.31420514509108e-05 0.000267770222352754" free_energy=-119.53600372 pbc="T T T" +C 9.72603340 7.67863260 10.29262000 0.03574055 0.08123335 -0.20829505 +C 9.02584480 7.48529680 11.61390080 0.49009561 0.38615650 0.00119271 +C 8.69610760 12.09058680 8.81399720 0.11153891 -0.41542700 0.20548515 +C 9.99168960 11.99790940 9.62919080 0.00357747 -0.13230580 -0.60678825 +C 7.57587820 11.22979620 9.40884760 0.26068328 0.23718078 0.12036361 +H 9.15432760 8.29687440 9.58438540 -0.00810870 -0.01650358 0.01867453 +H 9.96428320 6.73947940 9.77794920 0.00584561 -0.07657174 -0.01322292 +H 9.62209440 6.86837200 12.28665780 0.10368260 -0.15329628 0.16329028 +H 8.84887320 8.44700600 12.10814060 -0.04449844 0.05843903 0.02825323 +H 8.07457920 7.00059000 11.44113940 -0.51760777 -0.27025674 -0.09258936 +H 8.38892280 13.13751900 8.77111940 -0.08431368 0.29337922 -0.01242399 +H 8.89843820 11.77254160 7.77909760 0.03100097 0.00237605 -0.08280723 +H 9.80958040 12.30737820 10.65660120 -0.05114074 0.13943979 0.39587658 +H 10.35448960 10.95151240 9.65449820 -0.04059665 0.03084244 0.02616759 +H 7.36877000 11.52544860 10.44793000 -0.05002530 0.01382127 0.04245736 +H 6.64923020 11.32517760 8.84114420 -0.22444074 0.02531818 -0.13567999 +H 7.84705660 10.16883740 9.42364680 0.06177413 -0.20310218 -0.02449314 +H 11.36455680 12.49736500 8.30580440 0.00151679 -0.05462280 -0.05293281 +N 11.06592260 8.39542440 10.39323300 -0.34799130 -0.13209761 0.42931894 +O 11.45792240 8.74423120 11.51204220 0.05357314 0.04263105 0.09733430 +O 11.66129660 8.58814500 9.33264520 0.22326076 0.06405008 -0.43669512 +O 11.02107920 12.86499940 9.13708780 -0.01356652 0.07931600 0.13751355 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=0.1 energy=-136.39475103 stress="0.00041821696890410653 4.3394291925995386e-05 -3.434314250105927e-05 4.3394291925995386e-05 0.00021052356252182809 6.746301162853669e-05 -3.434314250105927e-05 6.746301162853669e-05 0.000325846141569163" free_energy=-136.39475103 pbc="T T T" +C 7.93024600 10.89892160 11.11163460 -0.24791502 -0.16281509 -0.03783599 +C 7.43580940 9.55420740 11.59753520 0.07453691 0.02729640 0.03511221 +C 10.55446120 8.69459180 8.50033640 0.34043627 0.06960582 0.10864063 +C 11.73038500 9.37287460 7.78209200 -0.28716419 -0.09986030 -0.06726128 +C 9.26467980 8.75009080 7.70753320 0.13860466 -0.50758844 -0.01084062 +C 13.04948200 9.31282700 8.53989060 -0.23292440 0.26968182 -0.06231184 +H 7.22375820 11.71772480 11.30016300 0.00510169 0.04204406 0.03097225 +H 8.15994020 10.88895700 10.03985820 0.04725543 0.01007839 -0.05633560 +H 8.16067700 8.76763840 11.35811020 0.02573250 -0.00662405 -0.00942470 +H 7.26176580 9.55435800 12.68051280 -0.00372469 0.00462223 0.03925210 +H 6.48691620 9.32041700 11.09660460 -0.05019193 0.00844726 -0.04452900 +H 10.83265260 7.63945840 8.69352840 -0.03724792 -0.08888684 -0.02952999 +H 11.84259640 8.88496880 6.80276120 0.03986454 -0.05470785 -0.11825363 +H 11.44230080 10.41565660 7.57993840 0.02678380 0.11035258 0.01049332 +H 8.97878780 9.78201560 7.53240860 -0.14343167 0.48471657 -0.10320357 +H 9.38347360 8.24714440 6.73700000 -0.00555956 0.01824801 -0.00806336 +H 8.45744220 8.24923140 8.25713460 -0.05715438 -0.01475846 0.02758290 +H 13.34610400 8.28729820 8.74801300 0.11237577 -0.42676636 0.08942425 +H 12.99277440 9.85485420 9.48928580 -0.00368859 0.09368485 0.22629237 +H 13.85056420 9.78234560 7.96604760 0.20313524 0.09188746 -0.14254948 +H 11.04712040 9.28818800 10.33981100 0.06359288 -0.02445400 -0.00053843 +N 9.22055380 11.34267540 11.75421520 -0.32238242 -0.01382089 -0.21715830 +O 9.61288140 12.47020220 11.45183060 0.18217722 0.53657512 -0.15553263 +O 9.80172860 10.57173920 12.51508120 0.29787564 -0.44147823 0.41808989 +O 10.26839660 9.33122080 9.75871380 -0.16608779 0.07451995 0.07750850 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=0.1 energy=-136.33163222 stress="0.00042120126535302895 1.8622628499660606e-05 -6.41602796255208e-06 1.8622628499660606e-05 0.0003594305038057887 8.071600117059954e-05 -6.41602796255208e-06 8.071600117059954e-05 0.00026214372657009874" free_energy=-136.33163222 pbc="T T T" +C 8.03150220 10.68144180 11.19941900 -0.08192633 -0.11641476 -0.01381005 +C 7.79799780 9.23981520 11.60391680 0.02698785 0.26469286 -0.06226247 +C 10.97689600 8.77249680 8.40243360 -0.00457965 -0.34031081 0.04687758 +C 10.54945740 10.15587460 7.95346820 0.05092735 0.15343365 0.08926823 +C 9.99731240 7.67752260 7.97641000 0.11387713 0.13971914 0.20558903 +C 11.58449380 11.24164740 8.23103180 0.02079683 -0.19325461 0.00729231 +H 7.27658420 11.36452460 11.61931100 0.02724792 0.00233513 0.02092794 +H 8.05026340 10.82722420 10.11469200 0.00303929 0.01135642 -0.06391431 +H 8.57308800 8.59529980 11.18370180 0.15006184 -0.12272559 -0.07744033 +H 7.79477420 9.12960200 12.68823660 0.02181502 -0.02782648 0.22534671 +H 6.82364340 8.92237140 11.22047040 -0.15277727 -0.06946963 -0.08267863 +H 11.97384720 8.54986760 7.97383880 0.05446595 0.01669253 -0.03603166 +H 10.31889200 10.11633800 6.88367460 -0.04298918 -0.02175996 -0.23982280 +H 9.60533860 10.39666240 8.46489100 -0.10494490 0.03689703 0.04914195 +H 9.00943640 7.87163060 8.41288140 -0.12489331 0.02629738 0.02359014 +H 9.89855040 7.63859520 6.88869180 -0.01897672 -0.02174319 -0.24898145 +H 10.33084740 6.69000240 8.32420940 0.04190283 -0.06205411 0.01337193 +H 12.50965600 11.05476740 7.67035020 0.10681513 -0.03799774 -0.06246762 +H 11.83313880 11.28178720 9.29457960 0.02788607 -0.00588146 0.16813325 +H 11.21371780 12.22519080 7.94254380 -0.11693729 0.26665982 -0.09210552 +H 11.51701660 8.00392800 10.14747080 0.04019656 -0.09293543 0.02951160 +N 9.35364700 11.23729060 11.68785760 -0.28073780 -0.48367972 0.32592687 +O 9.83063300 12.16429780 11.03919720 0.29295004 0.54595543 -0.36154027 +O 9.83970620 10.75190760 12.71644180 0.04405803 -0.01736823 0.07598054 +O 11.08583760 8.81774060 9.84073720 -0.09426537 0.14938233 0.06009705 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=0.1 energy=-136.28340278 stress="0.000399630141700792 4.725839150130233e-05 7.079263205286687e-06 4.725839150130233e-05 0.00033578274268624255 -1.4548339863030414e-05 7.079263205286687e-06 -1.4548339863030414e-05 0.00030453840960203835" free_energy=-136.28340278 pbc="T T T" +C 7.83154760 10.86694100 11.18504240 -0.04436486 -0.00305508 0.33129535 +C 7.24409880 9.67718820 11.91160180 -0.00510750 0.18514476 -0.08577000 +C 10.55643680 9.22621120 8.37401620 0.10863051 0.04026335 0.08613033 +C 11.81956480 9.44136500 9.20526520 -0.15991283 0.07493282 -0.13044448 +C 9.58986580 8.25124520 9.02898380 -0.05070411 -0.02224926 -0.04264224 +C 12.81904920 10.39011020 8.55293660 -0.07911383 0.10800271 0.39442968 +H 7.27666740 11.79814040 11.35695840 -0.01997450 0.03716620 -0.00219783 +H 7.90034440 10.72082840 10.10693920 0.01466353 -0.05460123 -0.29643077 +H 7.86279980 8.78920200 11.78219140 0.12614201 -0.19465281 -0.02754380 +H 7.14121520 9.86557160 12.98369280 -0.00495763 0.04516071 0.12122567 +H 6.25226100 9.46748860 11.49592800 -0.13746823 -0.00993288 -0.03254570 +H 10.05923940 10.20845660 8.25150960 -0.05409167 0.11493194 -0.02909325 +H 11.51267000 9.82475000 10.18814360 -0.01208413 0.05981021 0.10492638 +H 12.27962980 8.46270280 9.38069020 0.13567293 -0.23680524 0.02705180 +H 10.02568660 7.24801500 9.05770480 0.11717168 -0.18146056 0.00052878 +H 9.36468420 8.54207280 10.05938880 -0.02286647 0.09101389 0.18471459 +H 8.63793840 8.19044720 8.48346780 -0.08881426 0.00811733 -0.08591873 +H 12.36223820 11.37142720 8.36969940 -0.04541679 0.10915495 -0.02471529 +H 13.16629720 9.99647000 7.60282460 0.13325229 -0.14139907 -0.36954441 +H 13.68969500 10.54853460 9.20491140 0.02637450 -0.00200511 0.00335641 +H 10.18644040 8.53896560 6.56461760 -0.29408970 -0.06518520 -0.20151584 +N 9.25441960 11.19031380 11.60279260 0.00497751 -0.10446504 0.04902062 +O 9.76948740 12.17760800 11.06651600 0.05248022 0.14118035 -0.10339445 +O 9.81287280 10.44970480 12.42266000 -0.01199267 -0.04792015 0.03115876 +O 10.97405600 8.74637420 7.08416960 0.31159401 0.04885241 0.09791842 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=0.1 energy=-136.26302658 stress="0.0004119408069195563 2.3163232766103787e-05 6.057521919870472e-06 2.3163232766103787e-05 0.0002678511497600802 5.318414268050715e-05 6.057521919870472e-06 5.318414268050715e-05 0.00040354039099457567" free_energy=-136.26302658 pbc="T T T" +C 7.70197240 10.93013340 11.68707500 -0.02338535 -0.22767196 -0.06607713 +C 7.47868620 9.43905500 11.83595100 0.36209726 0.14441428 0.07302584 +C 10.66250220 9.35320940 7.96339520 0.17057013 0.07810367 -0.02101308 +C 12.05136360 9.58795280 8.56076380 -0.44342508 0.16784581 0.14472576 +C 9.65830500 10.41949780 8.38972200 0.07093837 -0.21752153 0.02854172 +C 13.10310860 8.62679740 8.06242420 0.37504027 -0.22397146 -0.05457551 +H 7.05362800 11.53114480 12.33022940 -0.13152947 0.10378913 0.11288296 +H 7.56568400 11.28137960 10.65861100 -0.03691166 0.05308207 -0.10202011 +H 8.16199100 8.86975660 11.19126440 -0.01591222 0.00250770 -0.01892300 +H 7.64538340 9.11628320 12.87042040 -0.02123926 -0.02345022 0.03152991 +H 6.45095440 9.20549500 11.55445200 -0.26088836 -0.05947322 -0.07042100 +H 10.75444140 9.35491220 6.85909540 -0.00584318 0.02876582 -0.06985062 +H 12.33773740 10.62100780 8.33258080 0.07347008 0.20981101 -0.04484247 +H 11.95421380 9.53027740 9.65758920 0.00748500 -0.02590390 0.04928015 +H 9.60561000 10.45253420 9.48370020 0.00613066 0.01576514 0.11720987 +H 9.94791860 11.40801540 8.02410540 0.06652976 0.21145889 -0.07023621 +H 8.65825640 10.19192500 8.00079620 -0.14438081 -0.01718449 -0.06389545 +H 13.22607200 8.69572220 6.97338480 0.00133747 0.02567012 -0.13486783 +H 12.83832800 7.59011100 8.29633520 -0.05503449 -0.11451323 0.04188351 +H 14.08675600 8.83007640 8.51448560 -0.04745874 0.01906310 0.00522140 +H 9.42496920 7.81007460 7.92829520 0.04958353 0.03251566 0.02452769 +N 9.10147080 11.37659220 12.04621540 0.11780720 0.01554857 0.00761199 +O 9.36115200 12.57148140 11.86560240 -0.06835931 0.28146505 -0.08072823 +O 9.89707540 10.54227540 12.48618460 0.09598999 -0.28073581 0.09960321 +O 10.24737700 8.04688800 8.39424640 -0.14261178 -0.19938023 0.06140663 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=0.1 energy=-136.25919045 stress="0.0003411680041411824 1.4787645564425902e-05 -5.172157608854805e-06 1.4787645564425902e-05 0.0002872415650218431 -2.3620591830321134e-05 -5.172157608854805e-06 -2.3620591830321134e-05 0.000344817595530851" free_energy=-136.25919045 pbc="T T T" +C 7.99417900 10.80221600 11.22199220 0.25970237 -0.08632892 -0.09682181 +C 7.56485460 9.44157780 11.69761720 -0.01925622 -0.06875318 0.23109292 +C 11.40033240 8.86710180 8.31401540 -0.22624813 -0.32781705 0.07646626 +C 9.90497560 9.18264560 8.38187600 0.29820031 0.43966372 0.05503359 +C 11.74245260 7.60560160 9.10934040 -0.00040112 0.09886938 -0.44029170 +C 9.53182000 10.49396580 7.68476480 -0.04993238 -0.20354948 0.01941250 +H 7.38996220 11.61473400 11.62188160 -0.17466960 0.23784561 0.11718669 +H 7.99035160 10.89130180 10.12994360 -0.00869603 0.03556923 -0.11555036 +H 8.21320060 8.65137400 11.31458300 0.14145922 -0.10794198 -0.09785951 +H 7.56704660 9.37177000 12.79260480 0.01460970 0.03120933 0.03286575 +H 6.54770040 9.24388900 11.34790360 -0.20566785 -0.00453201 -0.07827420 +H 11.66848320 8.71383500 7.25132840 0.06800011 -0.02540593 -0.12991980 +H 9.35324140 8.34422280 7.94949760 -0.12604268 -0.22808039 -0.12654661 +H 9.63481340 9.23239080 9.44565780 -0.06245331 -0.02445143 0.13180022 +H 11.49693240 7.74598400 10.16119680 -0.08165680 0.04500785 0.34937792 +H 11.18954080 6.73805140 8.72401340 -0.06347505 -0.05767033 -0.01249011 +H 12.80999260 7.36996800 9.02379840 0.17819042 -0.03164272 0.02781366 +H 9.81889600 10.46753620 6.62578720 0.03158833 0.01109895 -0.12062250 +H 10.03806160 11.34787780 8.14709520 0.05628615 0.05866635 0.06578680 +H 8.44772680 10.66749020 7.72384260 -0.08065708 0.02469595 -0.00163268 +H 13.02694260 9.76958620 8.94293360 0.38153664 -0.08846595 0.05327193 +N 9.42280640 11.16293280 11.61118500 -0.36052509 -0.20348147 -0.02858833 +O 9.79452120 12.29765040 11.31244580 0.13795905 0.41538574 -0.10837348 +O 10.10236420 10.30875820 12.18434340 0.21341156 -0.22589793 0.16910276 +O 12.09939860 10.00639540 8.82111680 -0.32126253 0.28600666 0.02776008 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=0.1 energy=-136.42577682 stress="0.00041063626909715545 -2.108711958556124e-05 -5.1624533104658826e-05 -2.108711958556124e-05 0.00038203592665980317 -3.48118299043401e-05 -5.1624533104658826e-05 -3.48118299043401e-05 0.0003173393141550952" free_energy=-136.42577682 pbc="T T T" +C 7.87214980 10.95853400 11.12218840 0.03894855 0.34552524 -0.14237934 +C 7.43171520 9.61865680 11.65444340 -0.01767668 -0.07024594 -0.08115149 +C 11.38287980 8.86610160 8.91800760 -0.17285749 0.01928111 0.19275004 +C 11.22401300 9.04856080 7.41802180 -0.03391528 0.14246378 -0.19708858 +C 11.67740700 7.42627640 9.30699200 0.20417358 -0.12394844 0.10343038 +C 11.05428300 10.50858140 6.98741540 0.03658552 -0.21971185 0.64428230 +H 7.13794540 11.76219020 11.26155220 -0.01019100 -0.05675618 -0.00553761 +H 8.15405720 10.90943980 10.05683400 -0.02004202 -0.05245602 0.03665435 +H 8.14556480 8.83463760 11.39137160 0.08553899 -0.10510166 -0.00613861 +H 7.30356400 9.64148100 12.73992360 -0.03546347 0.00261124 0.17023946 +H 6.46752080 9.36702980 11.19828360 -0.10119901 -0.04142920 -0.04141799 +H 12.21116540 9.50522640 9.26286000 0.17394418 0.15855091 0.05501205 +H 12.10367640 8.61050940 6.92023060 0.03834644 -0.02490111 0.00120368 +H 10.35480600 8.45669380 7.09288180 -0.08919089 -0.07060243 -0.02756801 +H 10.87084300 6.76646200 8.97247700 -0.16767725 -0.10844627 -0.07654593 +H 12.61941340 7.07388000 8.85460240 -0.02499570 0.03972718 0.00661879 +H 11.77150380 7.31569820 10.39931920 -0.00484831 0.05377328 -0.03381983 +H 11.92510900 11.10228500 7.29158020 0.12816605 0.09835123 0.00640262 +H 10.17520780 10.94825020 7.47373060 -0.08606975 0.04107164 0.00496774 +H 10.93945220 10.60248540 5.91565260 -0.06193686 0.02616136 -0.56003397 +H 10.32845560 9.49369000 10.48027380 0.16031863 0.11190418 0.62517085 +N 9.12276340 11.47450520 11.79573820 0.23487989 -0.01801802 0.15761040 +O 9.20558000 12.68610020 12.01779060 -0.11644893 0.05609043 -0.03148413 +O 10.01663700 10.65249980 12.07621780 -0.04461105 -0.07085287 -0.03504019 +O 10.16135400 9.31927080 9.54604300 -0.11377812 -0.13304159 -0.76613696 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=0.1 energy=-136.25561272 stress="0.00032299145005723953 -2.2724772991519613e-06 -3.3679632631923126e-05 -2.2724772991519613e-06 0.00029387306860394804 9.68590154077475e-05 -3.3679632631923126e-05 9.68590154077475e-05 0.00033151620308551695" free_energy=-136.25561272 pbc="T T T" +C 7.71868560 10.91581720 11.17597340 -0.12153865 0.09813801 0.36948113 +C 7.32183180 9.54976000 11.67666160 -0.06185483 0.02310259 0.04768479 +C 11.37010480 8.93109120 8.89689540 0.08627304 0.19639847 -0.09845866 +C 10.29979080 9.22256700 7.84518600 0.10794988 -0.18438667 0.03890070 +C 11.07227580 9.58236300 10.23950900 -0.10115343 0.10586113 -0.22875174 +C 10.52775380 8.47337940 6.53017720 0.01760657 0.51348482 0.15041821 +H 6.90525420 11.65042800 11.26988840 0.00628826 0.01279079 -0.03669020 +H 8.05997980 10.92366620 10.14197000 0.09113663 0.00328917 -0.28155044 +H 8.12308380 8.82246780 11.53934120 0.18587382 -0.15320558 -0.03355366 +H 7.06386160 9.55986800 12.74024700 -0.03194099 0.07301248 0.07637150 +H 6.44939020 9.20196640 11.11368540 -0.12702198 -0.03159847 -0.10110036 +H 11.43284660 7.83843460 9.03324360 0.02060203 -0.23352557 0.02736017 +H 9.32068760 8.94712160 8.26893660 -0.06059985 -0.00648044 0.03663332 +H 10.28399860 10.30873640 7.67484860 -0.00055256 0.11458498 -0.04030791 +H 10.96963760 10.67127700 10.12448640 0.02565999 0.03556022 0.01332117 +H 10.13998860 9.18249220 10.65346620 -0.10811117 -0.06384261 0.08863174 +H 11.86166760 9.38505620 10.97057820 0.17048253 -0.03830809 0.14371678 +H 10.46855460 7.39863240 6.67217480 -0.02272472 -0.48778564 0.08250927 +H 11.51545000 8.70975380 6.12600600 0.17641343 0.02447983 -0.06885641 +H 9.78377220 8.75821280 5.78183080 -0.17219510 0.03217824 -0.14592650 +H 13.29133440 9.33886040 9.03444420 0.61978651 -0.08177770 0.63534159 +N 8.86382680 11.54186520 11.96214520 -0.26282702 -0.33425666 -0.09119322 +O 9.33215000 12.58137360 11.49693340 0.19090524 0.40253197 -0.15818483 +O 9.24020820 10.98066780 12.99474060 0.07184305 -0.07598620 0.21298267 +O 12.62278260 9.40630020 8.35456240 -0.70030068 0.05574094 -0.63877912 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=0.1 energy=-136.37267497 stress="0.0003853574268807606 -7.955134180921885e-06 1.9144999122933152e-05 -7.955134180921885e-06 0.00032389595083523513 4.078711369996793e-05 1.9144999122933152e-05 4.078711369996793e-05 0.0002105972622615865" free_energy=-136.37267497 pbc="T T T" +C 8.21833200 10.80578680 11.16238240 0.13003125 -0.29432295 0.13595520 +C 7.71155040 9.54858840 11.84078800 0.37456277 0.23609002 -0.05156694 +C 10.44877360 9.27944260 7.96102000 0.07594934 0.31394965 0.48666702 +C 11.82273060 9.34390500 8.62792900 -0.05764785 -0.27923173 -0.40903362 +C 9.97359740 10.64082760 7.48212420 -0.03168888 0.07475101 -0.17702300 +C 12.38791620 7.97095300 8.97126180 0.07766843 0.05662113 0.03976609 +H 7.65841480 11.70260420 11.43560240 -0.12125783 0.21184781 0.06840961 +H 8.22939100 10.71568260 10.07678800 -0.02568123 -0.00626506 -0.25480206 +H 8.31733680 8.68611660 11.54758480 0.06007145 -0.09639452 -0.05668134 +H 7.74577760 9.63903080 12.92739540 -0.01452223 0.01743773 0.20892987 +H 6.68127200 9.37406180 11.53551620 -0.34712454 -0.05046415 -0.10518602 +H 10.49568640 8.58517660 7.11609800 0.03705172 -0.27608255 -0.31029158 +H 12.50137020 9.86848180 7.93946960 0.06566695 0.05541943 -0.05163321 +H 11.74824220 9.96344460 9.52202440 -0.06623959 0.23005180 0.31867581 +H 9.96409520 11.36624860 8.30297900 0.01678813 0.06439632 0.15928621 +H 10.63131560 11.03312200 6.69424540 0.06473045 0.00636129 -0.06491689 +H 8.95967760 10.58459060 7.06188540 -0.08759609 -0.03673703 -0.03923585 +H 12.49361560 7.34641400 8.07592320 0.00885534 -0.07454605 -0.15384791 +H 11.73469240 7.44078200 9.66881320 -0.13665117 -0.08140456 0.13381855 +H 13.37885520 8.05072200 9.43487280 0.08287173 0.02628011 0.04524084 +H 8.72977820 8.45176180 8.48916060 -0.03699555 -0.01275161 -0.01769321 +N 9.66168740 11.14196980 11.50646120 -0.59874782 -0.38666731 0.18892483 +O 10.19258120 12.01928620 10.82915480 0.33404875 0.55359942 -0.43770869 +O 10.19629960 10.53390040 12.43436400 0.23323263 -0.18961024 0.29829304 +O 9.53211160 8.74780340 8.95183980 -0.03737615 -0.06232798 0.04565326 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=0.1 energy=-136.2917412 stress="0.00037726898654792803 1.1618918762342735e-05 -7.410768479489724e-06 1.1618918762342735e-05 0.00024368781502069964 7.14677386459589e-05 -7.410768479489724e-06 7.14677386459589e-05 0.0002433617398594361" free_energy=-136.2917412 pbc="T T T" +C 7.87383800 10.77632100 11.33261320 -0.11278799 -0.13228700 0.68477333 +C 7.54453380 9.36567260 11.78088160 0.09093172 0.31730008 -0.01781372 +C 10.76126860 9.32929340 7.92457420 0.43692343 -0.03620366 0.25853652 +C 11.23563280 9.75175140 9.31523460 0.05401284 0.00264428 -0.07009628 +C 9.26683460 9.44731480 7.75966000 -0.40299599 0.04823249 0.02948248 +C 12.75340460 9.70662800 9.50178480 -0.35013538 -0.10776934 -0.56124135 +H 7.14791260 11.51682200 11.70267340 0.00818046 -0.00840557 -0.04572407 +H 7.94460900 10.88385920 10.25869780 0.04370240 0.05175303 -0.52553053 +H 8.29015340 8.65699100 11.42081520 0.18060250 -0.18309189 -0.09305673 +H 7.49858760 9.28790260 12.87033080 -0.00585659 0.02068346 0.11777565 +H 6.57276700 9.08491940 11.36908660 -0.22297094 -0.06358286 -0.09657996 +H 11.26587640 9.97089720 7.18300720 0.07596984 0.16581346 -0.16135972 +H 10.86825080 10.77131720 9.50233220 -0.03038901 0.08890425 0.01942040 +H 10.75035140 9.09400960 10.05171960 -0.06841159 -0.07504147 0.09827819 +H 8.74567420 8.81077940 8.48860340 -0.01780479 -0.04867625 0.07845251 +H 8.93219060 10.48472040 7.89865340 -0.00357981 0.10325455 0.01885189 +H 8.94180260 9.13695660 6.75923240 -0.01565565 -0.05250766 -0.16212152 +H 13.24954880 10.36041240 8.77351800 0.08243374 0.11312556 -0.06860636 +H 13.13064960 8.69412940 9.34220260 0.07064373 -0.19912917 -0.00635848 +H 13.03520900 10.03029900 10.49358820 0.13989192 0.18911166 0.55604790 +H 10.95354420 7.68932340 6.83996160 -0.02366910 -0.02134199 -0.07158570 +N 9.20850940 11.28268520 11.86132920 -0.42231764 -0.42403990 -0.11646591 +O 9.60330920 12.34712520 11.39289580 0.23190157 0.67628740 -0.28172620 +O 9.79830960 10.60999120 12.70599280 0.21914011 -0.27330992 0.35066842 +O 11.20213260 7.97271020 7.73564880 0.04224023 -0.15172355 0.06597925 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=0.1 energy=-70.38316478 stress="0.0003510267424319165 3.5285479307376e-05 1.224547889745365e-05 3.5285479307376e-05 0.00010761091365439553 9.022806731995474e-06 1.224547889745365e-05 9.022806731995474e-06 0.0003389071110829681" free_energy=-70.38316478 pbc="T T T" +C 9.12921460 9.76066820 8.63386320 0.16159393 -0.47940844 0.36875838 +C 8.10717520 9.23338760 9.63171340 -0.04826711 -0.08519606 -0.12145826 +H 8.79692200 10.65472760 8.12822840 -0.15876665 0.45780686 -0.23913113 +H 9.42650500 8.98872280 7.92175060 0.04338573 -0.11120948 -0.16528600 +H 8.47630820 8.33560840 10.14014220 0.05058676 -0.04806816 -0.00278980 +H 7.87561540 9.98366400 10.38836840 -0.05551397 0.17247519 0.17132336 +H 7.18456480 8.97533640 9.09568280 -0.03099964 -0.00420025 -0.03432980 +H 10.51977200 9.53549580 12.41302120 0.09758882 -0.11778753 -0.01014341 +H 10.28035200 10.98603180 12.02309520 0.22540077 0.44226388 -0.28063884 +N 10.38610920 10.13339320 9.37616760 -0.03594410 -0.18219030 -0.05988661 +O 10.55048600 11.32316580 9.65979800 0.01325933 0.52953133 0.08556051 +O 11.15096840 9.22107200 9.71081560 0.04360064 -0.26779772 0.00361760 +O 9.87805380 10.25686040 12.50848720 -0.30592452 -0.30621932 0.28440398 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=0.1 energy=-70.38962151 stress="0.0003257104261947298 4.057708067637284e-05 -6.1399410478777606e-06 4.057708067637284e-05 0.00019372791112444126 5.608978987293434e-05 -6.1399410478777606e-06 5.608978987293434e-05 0.0003430570218441675" free_energy=-70.38962151 pbc="T T T" +C 9.20781320 9.74888360 8.75164280 0.05541582 -0.13138520 0.11616111 +C 8.14306200 9.24480960 9.72083600 0.17357908 0.17826095 0.00235960 +H 8.86875100 10.61297380 8.17848840 -0.06521420 0.13719800 -0.10184334 +H 9.57548960 8.95457140 8.09099540 -0.00354510 0.00552897 -0.00795106 +H 8.51747000 8.39940000 10.30275160 0.05640254 -0.13882802 0.08706868 +H 7.84402740 10.03719820 10.41714340 -0.02925046 0.03146940 0.02072493 +H 7.26876860 8.92160660 9.15291460 -0.18511203 -0.06129297 -0.12783520 +H 10.23725200 10.94652480 12.15955980 0.26903011 0.71939703 -0.48596609 +H 10.69300320 9.56077200 12.58194860 0.18198862 -0.14675479 -0.02487389 +N 10.40479780 10.21992480 9.54093300 -0.19671927 -0.08729508 -0.13438266 +O 10.40962340 11.40097080 9.91520780 -0.00333447 0.21824164 0.06866187 +O 11.27036420 9.38345200 9.81697020 0.18243759 -0.16185967 0.06418242 +O 9.96328700 10.18963020 12.67835880 -0.43567824 -0.56268026 0.52369363 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=0.1 energy=-70.36979993 stress="0.0002956348406603837 6.671469837490717e-05 7.482773649520477e-05 6.671469837490717e-05 0.000268543002322157 -5.75469450764813e-05 7.482773649520477e-05 -5.75469450764813e-05 0.0002797721575641157" free_energy=-70.36979993 pbc="T T T" +C 9.18812700 9.60538840 8.61626600 0.23402740 0.09951298 -0.12770471 +C 8.17249780 9.25407920 9.67445440 -0.19935884 -0.04223147 0.13328109 +H 8.84599500 10.42686880 7.97256960 -0.00976655 0.05453724 -0.01208623 +H 9.48658980 8.75778420 7.99697460 0.01891647 -0.14060381 -0.07777310 +H 8.54684640 8.47818820 10.35044460 0.05890664 -0.07994973 0.06486126 +H 7.90506420 10.12784660 10.27710140 0.00135331 0.06887996 0.03690367 +H 7.26323100 8.87610120 9.18854820 -0.02665621 -0.00894598 -0.04698460 +H 9.63992180 10.55363260 13.42115480 -0.08256044 0.31741100 0.40758709 +H 10.17567320 10.53714920 11.98109360 0.04053063 0.07716740 -0.10976927 +N 10.47802020 10.11052080 9.23856720 -0.73134688 0.32519710 0.17930199 +O 10.37523340 11.09067520 10.00025260 0.04105919 0.07112474 0.06015219 +O 11.52239520 9.53615500 8.96706320 0.63629762 -0.34862055 -0.19810186 +O 9.82572420 9.96235940 12.68597620 0.01859769 -0.39347888 -0.30966752 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=0.1 energy=-70.38302721 stress="0.000304319838193959 7.419340568123212e-05 -3.7608887320995166e-05 7.419340568123212e-05 0.00019143901241477912 1.3005563637294588e-05 -3.7608887320995166e-05 1.3005563637294588e-05 0.0003337278506367281" free_energy=-70.38302721 pbc="T T T" +C 9.19813660 9.74501140 8.70993520 0.06182109 -0.35734840 0.30028818 +C 8.20108420 9.27649100 9.76946480 -0.08612242 0.57670310 -0.28885305 +H 8.85457040 10.62615800 8.17547100 -0.14925192 0.27074722 -0.15263274 +H 9.47323200 8.94497360 8.01788360 0.01021538 -0.07189581 -0.08882061 +H 8.58675860 8.43329900 10.32715920 0.20146004 -0.39770793 0.24950980 +H 7.97619460 10.08986500 10.47219480 0.01716034 -0.04249146 0.01506975 +H 7.27334280 8.98052900 9.27148900 -0.13730029 -0.06680315 -0.08427009 +H 10.31318240 10.85349200 11.97238700 0.10780492 0.13566570 -0.15432363 +H 10.48405720 9.83233100 13.10982920 0.10140437 -0.05512950 0.07365129 +N 10.47545400 10.15110020 9.39422760 -0.15434491 0.02732800 -0.10781672 +O 10.49958720 11.27862820 9.90832160 -0.04613346 0.38083390 0.15833959 +O 11.39571660 9.33589940 9.44781360 0.27226718 -0.33320265 -0.02051421 +O 9.81037680 10.31593140 12.60779500 -0.19898032 -0.06669901 0.10037243 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=0.1 energy=-70.35950206 stress="0.0002739667426808579 8.729359683838424e-05 2.0341583803492735e-05 8.729359683838424e-05 0.00015894178999619068 -7.220795666225215e-05 2.0341583803492735e-05 -7.220795666225215e-05 0.0002789283055302963" free_energy=-70.35950206 pbc="T T T" +C 9.22579840 9.71649880 8.68863740 -0.17886227 -0.25307101 -0.01149015 +C 8.20352980 9.26253940 9.72853560 0.20475749 -0.27603900 -0.32143251 +H 8.87156080 10.58568620 8.13164040 -0.04792268 0.18805893 -0.09702632 +H 9.51463600 8.91276980 7.99990840 0.00459813 0.01148420 0.04789639 +H 8.59492920 8.42069300 10.31152640 0.01550775 -0.03644223 0.05927882 +H 7.95878100 10.07195940 10.40792620 -0.08519565 0.29623388 0.25683810 +H 7.29182240 8.93424780 9.21474040 -0.05045477 0.00373728 -0.05177808 +H 10.48372480 10.58288760 12.02369440 0.15479431 0.22370626 -0.23420491 +H 9.73883620 10.54823460 13.36155060 -0.11889129 0.24339093 0.33368865 +N 10.48391660 10.15165300 9.38165580 -0.49736120 0.10975965 -0.14041587 +O 10.43920820 11.23745240 9.97559900 -0.02635404 0.49089197 0.27988190 +O 11.44967740 9.40055300 9.35893800 0.67311376 -0.54749375 -0.03457894 +O 10.02946680 9.98428520 12.63655020 -0.04772954 -0.45421710 -0.08665709 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=0.1 energy=-70.37409627 stress="0.0003985408235960698 2.1674689013162764e-05 -5.454598379819275e-06 2.1674689013162764e-05 9.259588367100458e-05 -3.544203508078053e-05 -5.454598379819275e-06 -3.544203508078053e-05 0.00037306004983492523" free_energy=-70.37409627 pbc="T T T" +C 9.14994720 9.72530360 8.63926800 0.13958184 -0.37619475 0.36467594 +C 8.11351040 9.25583760 9.65896380 0.12957711 -0.21743276 -0.34728701 +H 8.80511920 10.56754880 8.05194940 -0.13168265 0.32772496 -0.23690458 +H 9.48437440 8.90163580 7.99601980 0.00371186 0.01429648 -0.01843898 +H 8.50428260 8.42925820 10.26233400 0.03374035 -0.03391266 0.02437649 +H 7.82665040 10.06263540 10.32743160 -0.10377609 0.26957410 0.21725728 +H 7.22415480 8.90437900 9.11747680 -0.01459770 0.01485229 -0.00591544 +H 9.97703400 10.81545240 12.60569200 0.06613219 0.43819116 0.06166635 +H 10.61509280 9.55073460 12.03785680 0.08581277 -0.05741408 -0.08305554 +N 10.38844460 10.20388200 9.36882240 -0.19030239 -1.13093237 -0.13501036 +O 10.53940940 11.40586060 9.51851500 0.15634938 1.04220071 0.16200155 +O 11.14725660 9.32127840 9.81544300 -0.04368621 0.07905334 -0.01938066 +O 9.83439140 9.86521960 12.52673940 -0.13086045 -0.37000641 0.01601495 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=0.1 energy=-70.38264375 stress="0.00029858183160926075 5.036120172550705e-05 -7.351667629576736e-06 5.036120172550705e-05 0.00018581423304713348 2.835956373980314e-05 -7.351667629576736e-06 2.835956373980314e-05 0.000290957166612027" free_energy=-70.38264375 pbc="T T T" +C 9.14179420 9.76366000 8.64446540 -0.11737101 -0.16768698 0.21889068 +C 8.21453240 9.29827220 9.76245580 -0.14313173 0.36031285 -0.26851005 +H 8.74213780 10.60161120 8.07918260 -0.11971526 0.22213640 -0.13409345 +H 9.40727320 8.94288720 7.97441060 0.05917518 -0.15678397 -0.12876086 +H 8.64424960 8.46027640 10.30032340 0.15214380 -0.31177399 0.19959008 +H 8.03027680 10.11260380 10.47419240 -0.01560128 0.00707845 0.04474417 +H 7.25475680 8.99298280 9.32442060 -0.00594862 -0.02479714 -0.01510245 +H 10.74969120 9.60755740 11.82851980 0.43026796 -0.12019374 -0.45749151 +H 10.57824140 10.12892260 13.25988260 0.04587217 0.05218360 0.09428524 +N 10.43560680 10.24269060 9.23253480 0.02581197 -0.05875231 0.04234011 +O 10.70004460 11.44214040 9.17115460 0.00372069 0.44034053 -0.09048745 +O 11.15157400 9.39186740 9.78449360 0.13599729 -0.30946950 0.13168554 +O 10.08269360 9.77764500 12.50422600 -0.45122114 0.06740581 0.36290995 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=0.1 energy=-70.36275805 stress="0.00033066191524843905 2.0558251551288648e-05 -1.1394536509267232e-05 2.0558251551288648e-05 0.00024237814667779728 0.00011081344446990448 -1.1394536509267232e-05 0.00011081344446990448 0.0002658390058065688" free_energy=-70.36275805 pbc="T T T" +C 9.10692480 9.78654180 8.62051180 -0.18141255 -0.15344425 -0.14107838 +C 8.14098560 9.27104220 9.66610380 -0.06362827 -0.01961504 0.23848181 +H 8.73446400 10.66174640 8.08734900 -0.04364276 0.14648084 -0.08893253 +H 9.37222320 9.00344220 7.89518920 0.02163172 -0.01232542 -0.02143801 +H 8.53699620 8.38006060 10.16673080 0.02969348 -0.02919329 0.00191963 +H 7.93988580 10.02976480 10.43632580 0.02334232 0.00105292 -0.03597803 +H 7.19172680 9.00573000 9.18578120 -0.05502519 -0.00939858 -0.08211116 +H 9.95581440 9.53156960 13.33609380 0.03922486 -0.57551916 0.59633203 +H 10.54712480 9.89223480 11.97012600 0.14933748 -0.07608229 -0.16644168 +N 10.40756000 10.20729400 9.23086180 0.26683967 0.29017952 0.05819147 +O 10.84528160 11.33083720 8.96185420 -0.07448433 0.09382134 -0.10647929 +O 10.97707420 9.39641360 9.97694020 0.06984021 -0.31347837 0.19602742 +O 9.92647360 10.19896580 12.65244500 -0.18171661 0.65752179 -0.44849329 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=0.1 energy=-70.3857338 stress="0.00031365064467678944 1.9869525985283932e-05 -7.408253151311994e-06 1.9869525985283932e-05 0.00017756001199040842 -9.857053083270156e-06 -7.408253151311994e-06 -9.857053083270156e-06 0.00030669740378226347" free_energy=-70.3857338 pbc="T T T" +C 9.16667500 9.74563620 8.72025860 0.15487193 0.31264251 -0.13451031 +C 8.19707660 9.27637060 9.77908400 -0.20516586 -0.03567223 0.12255367 +H 8.79923160 10.60586320 8.14766980 -0.02420982 -0.02684225 0.01973055 +H 9.46672820 8.94125660 8.04660840 0.03823108 -0.19228173 -0.14082401 +H 8.59670380 8.41751920 10.32582100 0.04132258 -0.09504900 0.05914863 +H 7.98401900 10.07198980 10.50323760 -0.01066386 0.03513233 0.02696997 +H 7.25491660 8.98012420 9.29808180 -0.00618746 -0.01338918 -0.02241232 +H 10.32310760 10.56485920 13.08018380 0.20799610 0.52037378 0.30598842 +H 10.71980800 9.58293900 11.97422120 0.12452456 -0.04246469 -0.10858364 +N 10.44792520 10.21631420 9.37104020 -0.43596732 0.14452037 -0.18463812 +O 10.67295220 11.42801940 9.39594160 0.05839769 0.28430575 -0.00207147 +O 11.16514440 9.34829300 9.87807600 0.36803245 -0.41799424 0.25914603 +O 10.02323620 9.77401620 12.62647920 -0.31118208 -0.47328144 -0.20049741 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=0.1 energy=-70.36248741 stress="0.0002565503045443016 7.342407102486663e-05 2.2160359562775114e-05 7.342407102486663e-05 0.0002249753025481172 4.190880027101691e-06 2.2160359562775114e-05 4.190880027101691e-06 0.000363175428005846" free_energy=-70.36248741 pbc="T T T" +C 9.17403340 9.66745380 8.61980860 0.11121299 -0.30539263 0.21991229 +C 8.18608420 9.27180040 9.70810680 -0.12038947 0.16678534 -0.07972908 +H 8.80481720 10.48970960 8.01021700 -0.10165337 0.22874072 -0.17069779 +H 9.47107560 8.81711640 7.99737400 0.00308210 -0.01408391 -0.04072118 +H 8.60118840 8.50297720 10.36203820 0.09933884 -0.15275747 0.11086380 +H 7.92068340 10.14046520 10.32382480 -0.01316861 0.01157778 0.00013548 +H 7.27151600 8.88335700 9.24252320 -0.03694107 -0.01563970 -0.04058938 +H 11.09263340 9.90502280 12.15647140 0.71867175 -0.09838903 -0.29723727 +H 9.92506660 10.85937740 12.27875700 -0.07015754 0.21200973 -0.06441730 +N 10.43988220 10.16644020 9.26856520 -0.05319256 -0.05415395 -0.09609105 +O 10.40153340 11.29320440 9.77669320 -0.04980566 0.34739210 0.11898764 +O 11.41835620 9.41235940 9.29769780 0.13636602 -0.19591054 0.00701729 +O 10.21209280 9.96923740 12.53096020 -0.62336343 -0.13017844 0.33256654 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=0.1 energy=-112.20677276 stress="0.00044547264061537854 -5.0077281716879745e-05 -7.549772505081358e-05 -5.0077281716879745e-05 0.00038258738895711146 -1.7524047995395642e-05 -7.549772505081358e-05 -1.7524047995395642e-05 0.0004220295011310154" free_energy=-112.20677276 pbc="T T T" +C 8.62645340 10.01532720 7.79090240 -0.01542746 -0.16620911 -0.00273789 +C 7.60619160 8.99191920 8.22345700 -0.03122842 -0.00748092 -0.13559641 +C 11.13563940 9.62172180 11.53275460 -0.38814986 -0.13498709 -0.29364729 +C 10.24254320 8.43400560 11.87642460 0.34208857 0.24031113 0.41945026 +H 8.51183280 10.97427120 8.29743860 -0.02573954 0.21385937 0.09972815 +H 8.62681500 10.19819040 6.71041020 0.00429323 0.01964145 -0.12520660 +H 7.77921520 8.01996760 7.74866980 0.01511035 -0.04798929 -0.03681735 +H 7.62338880 8.85510820 9.30595020 0.01578790 -0.01657634 0.20610870 +H 6.60629380 9.34343620 7.93998420 -0.07109156 0.04481242 -0.03203445 +H 11.51869140 9.53726560 10.50589320 0.03563711 0.01015965 -0.00552580 +H 11.95053080 9.77334180 12.23482640 0.20041119 0.02009980 0.20133488 +H 9.84627880 8.52889640 12.89954060 -0.01764866 -0.01210276 -0.06731226 +H 9.42392320 8.34319680 11.17059780 -0.26671290 -0.01451039 -0.25798869 +H 10.84362800 7.52238320 11.83027100 0.08989413 -0.16971729 -0.03505556 +N 10.04732340 9.60526120 8.10299540 -0.21513489 -0.13180007 0.02096029 +N 10.32984600 10.89983220 11.55405560 0.01699879 -0.25590245 -0.14438455 +O 10.92532800 10.43887420 7.88308720 0.34234562 0.40504142 -0.10580224 +O 10.25190380 8.47382720 8.55845920 -0.02440933 -0.30633876 0.11605810 +O 9.37640940 10.98347420 10.76465480 -0.14883172 -0.04880352 -0.14505705 +O 10.65576840 11.77412160 12.35507120 0.14180743 0.35849276 0.32352575 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=0.1 energy=-112.12744238 stress="0.0005232529417271098 8.173880351256715e-06 -7.091477838646041e-07 8.173880351256715e-06 0.0003296729481274428 0.00012073229473503001 -7.091477838646041e-07 0.00012073229473503001 0.0004935573579928749" free_energy=-112.12744238 pbc="T T T" +C 8.70236760 9.79199340 7.71859380 0.03402724 -0.02795038 0.08062111 +C 7.83660200 8.73476300 8.36082340 0.03913551 0.05084821 -0.12769918 +C 10.71700200 11.40691980 12.40979600 -0.13469621 -0.55840765 0.32133792 +C 12.07750420 10.77517460 12.58917840 0.21528285 -0.11728555 0.07313514 +H 8.45691320 10.80768780 8.04430700 -0.02803192 0.07595608 0.03246514 +H 8.67187180 9.77240600 6.62220980 -0.01961172 -0.01385319 -0.10729477 +H 8.12711620 7.73074000 8.03850460 0.02188307 -0.11083113 -0.02314457 +H 7.90362300 8.78934400 9.44987060 0.00715790 -0.00001192 0.16035277 +H 6.79566780 8.91050560 8.06105000 -0.09028044 0.00200671 -0.00316746 +H 10.73184660 12.32710100 11.84715240 0.01063607 0.46256953 -0.30407796 +H 10.21985360 11.57169520 13.37708200 -0.02076649 0.03388243 0.01464648 +H 12.01384180 9.81401920 13.11805020 -0.06736405 0.06034909 -0.01529195 +H 12.57070440 10.60576040 11.62483020 0.00528195 -0.00448854 -0.10294538 +H 12.71317800 11.44979800 13.17830120 0.00618722 0.03754977 0.02355893 +N 10.17968040 9.64743960 8.04261600 -0.33952054 0.16645559 -0.11497500 +N 9.77002320 10.48459260 11.66277000 0.05315225 0.37840083 -0.09178221 +O 10.89612600 10.60578600 7.73569180 0.22619977 0.29219078 -0.08676652 +O 10.57198300 8.60571280 8.56542660 0.16228323 -0.43630064 0.23151414 +O 9.11236340 10.98764560 10.73747520 -0.06248215 0.02936449 -0.07202042 +O 9.69830160 9.31257940 12.02977640 -0.01847356 -0.32044451 0.11153380 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=0.1 energy=-112.08986773 stress="0.0004232277148454569 -9.99220360112747e-05 -2.908909005096375e-05 -9.99220360112747e-05 0.00043444363808806867 1.2401735078420137e-05 -2.908909005096375e-05 1.2401735078420137e-05 0.0005110267366098369" free_energy=-112.08986773 pbc="T T T" +C 8.52800440 9.84046320 7.58125360 0.18059859 0.32482380 0.05530586 +C 7.68812740 8.81975100 8.30483120 0.45326185 -0.22454816 0.12730391 +C 10.76869440 9.77560280 11.15579180 0.32002857 0.19667082 0.24498326 +C 11.71626180 8.94595560 12.01017600 0.03033475 0.13325535 -0.42546577 +H 8.33814880 10.87638720 7.89149580 -0.02786074 -0.03057082 0.01444946 +H 8.40918580 9.79134600 6.49472260 -0.03833654 -0.02530168 -0.22313223 +H 7.92950080 7.80214640 7.97207660 -0.04349723 0.00922851 -0.00477675 +H 7.85485420 8.87498180 9.38791220 -0.04623645 0.01607788 0.07402219 +H 6.63819480 9.01934020 8.11042160 -0.39618827 0.07448492 -0.08228638 +H 9.95558820 9.18740320 10.74619660 -0.26547890 -0.18919716 -0.12754528 +H 11.30079980 10.30147520 10.35162000 0.02874969 -0.00522355 -0.03246841 +H 12.52659260 9.56206360 12.40299200 0.14034263 0.12720656 0.08366212 +H 11.19086620 8.47634720 12.83762800 -0.19355406 -0.18224122 0.28836113 +H 12.15020680 8.15987760 11.37878120 0.02275446 -0.04291025 -0.00617161 +N 10.02696600 9.65629100 7.78765460 -0.38434567 -0.45414573 0.11145870 +N 10.11841100 10.86713060 11.98011320 -0.25197932 -0.34771526 -0.23942420 +O 10.73722840 10.65788660 7.69278360 0.21339881 0.34428746 -0.03706330 +O 10.43407980 8.51095120 8.03252600 0.04652037 -0.00726439 0.00454447 +O 8.87945420 10.84612380 12.06852640 -0.03132095 0.02681071 -0.00648772 +O 10.85747380 11.69892620 12.50593960 0.24280842 0.25627221 0.18073055 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=0.1 energy=-111.94005837 stress="0.0004845583189276307 -3.6676730416062757e-06 1.0202720341679824e-05 -3.6676730416062757e-06 0.000313910878158284 0.00018264682944498498 1.0202720341679824e-05 0.00018264682944498498 0.0003037741056020283" free_energy=-111.94005837 pbc="T T T" +C 8.60102520 9.75537460 7.60757360 -0.23785476 -0.23580833 -0.10230030 +C 7.71548160 8.64192840 8.12483180 0.03596294 0.01449111 -0.03417749 +C 9.67607340 11.16179340 12.31975280 0.16589911 0.13868032 -0.38507629 +C 8.63260900 10.35910000 11.57154420 -0.12313421 -0.16364168 -0.05411264 +H 8.29907920 10.73804720 7.98102220 -0.00057383 0.19368576 0.07545014 +H 8.61291380 9.81852580 6.51115400 0.05641100 -0.01017558 0.00398951 +H 8.05422440 7.66066500 7.77522960 0.03839177 -0.05619396 -0.04623208 +H 7.69462140 8.61803660 9.21844320 0.00768153 -0.00340084 0.10546866 +H 6.69002480 8.80097260 7.76559340 -0.04184694 0.03174028 -0.03547413 +H 9.54009360 11.10467940 13.39706520 0.00075910 -0.00874525 0.28442057 +H 9.71282300 12.20272940 11.97590700 -0.01952173 0.02156235 0.04847973 +H 8.79382900 10.40449980 10.48887400 0.06304301 0.05094958 -0.03932150 +H 8.64840580 9.30512820 11.87732080 0.02075377 -0.03437092 0.03267295 +H 7.63507700 10.76048720 11.78275660 -0.09275568 0.06134551 0.04523838 +N 10.05702680 9.61805800 8.01118200 -0.50077795 0.66272936 -0.61607168 +N 11.05085540 10.59003280 12.03047040 -0.46013769 0.02107374 0.39609991 +O 10.81943540 10.45277920 7.51943360 0.34160674 0.28420364 -0.17713781 +O 10.36951860 8.72750340 8.78332180 0.30153275 -0.90883284 0.78073715 +O 11.43548240 9.68623220 12.77816120 0.17293000 -0.31887606 0.22938590 +O 11.66537940 11.04066340 11.06795940 0.27163108 0.25958382 -0.51203898 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=0.1 energy=-112.18498609 stress="0.0004759465280545929 5.0948309281433255e-05 -7.379255724064053e-05 5.0948309281433255e-05 0.0004070132790193814 1.1568399987477837e-05 -7.379255724064053e-05 1.1568399987477837e-05 0.0005017662844178733" free_energy=-112.18498609 pbc="T T T" +C 8.68853920 9.84837720 7.80587000 -0.20386628 -0.14511402 -0.09883653 +C 7.81181680 8.74301780 8.35818460 -0.02794652 0.23780952 -0.01277641 +C 11.28157300 10.99568540 11.54992700 -0.11191646 -0.17447979 -0.10998419 +C 10.66267160 12.37507860 11.56896320 0.00113168 0.11915038 0.15693404 +H 8.39689300 10.84502820 8.13884500 -0.05587168 0.16603933 0.05967005 +H 8.71090960 9.84646900 6.70471640 0.01342612 0.01324609 -0.01109110 +H 8.17319880 7.76468360 8.04717040 0.07729435 -0.25514592 -0.08211252 +H 7.78444480 8.77910900 9.45152780 0.00573986 -0.01162461 0.10059505 +H 6.79106980 8.87981720 7.97596580 -0.02832314 0.00738722 -0.01085114 +H 12.08520960 10.87277640 12.27334840 0.16361291 -0.02627624 0.16549220 +H 11.62916680 10.72547200 10.54397380 0.02288232 -0.01194289 -0.06620148 +H 9.86738200 12.45601660 10.82690300 -0.15431304 0.00443195 -0.15055112 +H 10.25370740 12.61546980 12.56053900 0.00267448 0.00641473 0.01336462 +H 11.43225940 13.11822460 11.32996080 0.07351437 0.04891368 -0.03135310 +N 10.13351440 9.71636560 8.19910180 0.29237648 0.20727013 0.05071844 +N 10.25098780 9.94434760 11.90609060 0.28166148 0.06940159 0.21322281 +O 10.80007200 10.76492500 8.24966280 -0.06885767 0.13403252 -0.02252762 +O 10.59132620 8.59457880 8.41902860 0.01579173 -0.35063772 0.04866471 +O 10.46914780 9.23429540 12.89657920 -0.03972616 -0.02441273 -0.03103575 +O 9.24772200 9.87246840 11.18631780 -0.25928482 -0.01446323 -0.18134096 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=0.1 energy=-112.13860554 stress="0.000481037833154231 5.815285205789467e-05 2.229312270339178e-05 5.815285205789467e-05 0.00029472622672787414 -0.00013319143921439002 2.229312270339178e-05 -0.00013319143921439002 0.0004840305618819825" free_energy=-112.13860554 pbc="T T T" +C 8.72590600 9.92584540 7.84883820 -0.33663705 0.07978464 -0.04314129 +C 7.97849420 8.74504980 8.43871540 0.03518641 -0.10468334 -0.02169627 +C 11.15057960 10.63475940 12.46631000 -0.10597624 0.03351111 -0.14073035 +C 11.43893840 11.94244880 11.75307940 0.03338880 0.08230424 -0.00358750 +H 8.48529000 10.87189960 8.34401980 0.01273264 0.03418919 0.02850146 +H 8.54247420 10.02095700 6.76840860 0.02137000 0.00843397 -0.01650011 +H 8.23755320 7.81612960 7.91729520 0.03129179 -0.02465889 -0.02442421 +H 8.20861040 8.63161680 9.50350880 0.02455064 0.00049641 0.10978504 +H 6.90001960 8.91057660 8.33505400 -0.08479411 0.05278233 -0.02984392 +H 11.01332160 10.78265440 13.53986940 -0.03543443 0.00669815 0.20600980 +H 11.90727900 9.87267480 12.27919540 0.13013828 -0.12259797 -0.03910979 +H 11.52473280 11.78962860 10.67233480 0.01361059 -0.02840276 -0.11173416 +H 10.65091440 12.67889240 11.94799120 -0.05639462 0.01628170 0.02585981 +H 12.38987020 12.35032940 12.12068600 0.03698283 -0.00441228 0.02590834 +N 10.20981180 9.75933640 7.97702000 0.08453502 0.08644668 0.06702938 +N 9.84399540 10.04427500 11.97489620 0.05080204 0.72082062 0.42949138 +O 10.84927120 10.67183400 8.51634220 0.10574409 0.32658996 0.18780910 +O 10.70807580 8.72809640 7.52738500 0.11346972 -0.45294801 -0.21333132 +O 8.81530520 10.69474020 12.20917720 -0.10722974 0.06875391 0.00262128 +O 9.88368320 8.97777800 11.37130760 0.03266334 -0.77938966 -0.43891668 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=0.1 energy=-112.10470322 stress="0.0004968340379367992 6.410379396793156e-06 -3.676829335493946e-05 6.410379396793156e-06 0.00031140863218368094 -7.468350146081473e-05 -3.676829335493946e-05 -7.468350146081473e-05 0.0004795534899369317" free_energy=-112.10470322 pbc="T T T" +C 8.67433720 9.83225040 7.76452500 0.09466437 -0.30634204 0.05286324 +C 7.83343460 8.73003060 8.37715360 -0.04452772 0.17189975 0.05416645 +C 9.81709700 11.43620780 11.64673780 0.15083514 0.05014079 0.37912723 +C 11.07569620 12.23863720 11.41095120 0.24959020 0.00419512 0.07939396 +H 8.40789880 10.82911580 8.11272040 -0.02226161 0.18849363 0.07937294 +H 8.63859760 9.80934700 6.67037300 -0.01294797 0.01448837 -0.18256588 +H 8.14437640 7.74973480 8.01851120 0.09567025 -0.21942662 -0.10717828 +H 7.90907940 8.74471080 9.46910120 0.00829347 0.00411617 0.09874398 +H 6.78613640 8.88739960 8.09591960 -0.11867542 0.01247889 -0.03646408 +H 9.15822560 11.41102220 10.78593720 -0.21146832 -0.00317877 -0.28065232 +H 9.26813080 11.79094100 12.53297680 -0.02521649 0.01118274 -0.03736051 +H 11.73702760 12.21802580 12.28901420 -0.08108667 -0.03041191 -0.03128603 +H 11.62312600 11.85815700 10.54185600 0.02972650 -0.05169339 -0.07075204 +H 10.80496740 13.27766660 11.20817080 -0.07477268 0.20323251 -0.02977713 +N 10.15029940 9.66042140 8.09026040 -0.54689248 0.74227301 0.06219948 +N 10.13675600 9.99777340 11.96176000 0.08958113 -0.39748936 0.08263710 +O 10.75162920 10.67425080 8.47864260 0.16975253 0.16500001 0.08095019 +O 10.64803080 8.55789440 7.92834340 0.34187941 -0.80755749 -0.11888608 +O 9.53815840 9.11744240 11.32116320 -0.06920611 0.08674553 -0.05137536 +O 10.96561380 9.77084060 12.85284320 -0.02293753 0.16185308 -0.02315687 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=0.1 energy=-112.01656578 stress="0.0003342238508839437 -8.939723507417192e-05 1.052549374461575e-05 -8.939723507417192e-05 0.0003268979918946025 3.686650350103523e-05 1.052549374461575e-05 3.686650350103523e-05 0.0004787305095096293" free_energy=-112.01656578 pbc="T T T" +C 8.66396500 9.72280260 7.62733940 0.27110355 0.47385443 -0.23647258 +C 7.88586560 8.69619060 8.38645200 -0.13179155 -0.18917794 0.20310927 +C 10.17018980 11.28840380 11.13190620 0.13556420 -0.28570535 -0.31460903 +C 9.36597000 12.14314800 12.07300160 -0.15974576 0.26271729 0.24392411 +H 8.37721220 10.76117060 7.85154460 -0.00479446 -0.06654815 0.00749542 +H 8.59813220 9.60092620 6.53591500 -0.01963890 -0.02482543 -0.02409715 +H 8.14401820 7.68232260 8.08149580 0.07988597 -0.21778135 -0.07767590 +H 8.05796920 8.77242540 9.46415300 0.03696295 0.04036704 0.17511770 +H 6.81907800 8.84905380 8.20048980 -0.20109826 0.03393306 -0.05342947 +H 11.10133840 11.75788320 10.80796660 0.10648993 0.07686731 -0.02788141 +H 9.58312780 10.98086140 10.25785420 -0.01068173 0.02584647 0.02068891 +H 8.47178140 11.61459320 12.41808480 -0.11669528 -0.07875912 0.03092539 +H 9.95571360 12.44240560 12.94813420 0.06301015 0.00739184 0.04617399 +H 9.04290720 13.05573640 11.55635800 -0.00018197 0.05140697 -0.04187333 +N 10.16265400 9.68232040 7.90412560 -0.25514672 -0.14222923 0.03168978 +N 10.56857780 10.00138800 11.82107280 0.06560974 0.57804996 -0.18087237 +O 10.80634440 10.69955200 7.62320800 0.11889066 0.23737910 -0.08318517 +O 10.63263060 8.64591940 8.38032020 0.10733369 -0.17345233 0.07423213 +O 11.69962860 9.94276520 12.30180120 0.50205014 -0.00549967 0.20036379 +O 9.71333640 9.12225800 11.88949240 -0.58712635 -0.60383490 0.00637591 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=0.1 energy=-112.10488415 stress="0.00042920933377284747 2.555070362939102e-05 -6.145230726861946e-05 2.555070362939102e-05 0.00026523601360991725 -4.203138351024926e-06 -6.145230726861946e-05 -4.203138351024926e-06 0.0004885549382246984" free_energy=-112.10488415 pbc="T T T" +C 8.63112400 9.83548020 7.79795600 0.06519648 -0.33299918 -0.10688291 +C 7.77861960 8.70361980 8.33489080 -0.00557397 0.31252346 0.01847278 +C 10.38583520 11.49741140 12.17926440 0.10049139 0.30015923 0.00749488 +C 11.51380720 11.99177800 11.28892740 0.07406798 -0.15741367 0.09865330 +H 8.33273760 10.82150760 8.15155020 -0.08115366 0.19865403 0.09380020 +H 8.65216840 9.85651180 6.69686660 -0.00536104 0.02027192 0.00549652 +H 8.14630900 7.73228540 8.00520840 0.08233294 -0.18637393 -0.08922832 +H 7.75976380 8.72230720 9.42879760 0.01597600 -0.03653354 0.10966767 +H 6.75346420 8.83939380 7.96721680 -0.07744602 -0.01580625 -0.02929501 +H 9.45181780 12.03513380 12.00711720 -0.13159195 0.05827303 -0.02917505 +H 10.65940540 11.54983100 13.23779120 0.03177923 -0.02123008 0.13795135 +H 12.43098100 11.42027260 11.46978900 0.05218984 -0.04857799 0.02607047 +H 11.25160560 11.90251060 10.23448860 -0.06758741 -0.02900761 -0.25653742 +H 11.71392260 13.04304260 11.50593640 0.01297938 0.21489679 0.08541300 +N 10.10029060 9.71468340 8.17689320 -0.60323074 -0.16760124 -0.08979916 +N 10.09353840 10.05651260 11.90808340 -0.28783640 -0.18987211 -0.15773568 +O 10.75170300 10.75975400 8.16575240 0.41180746 0.65110235 0.00018732 +O 10.54836440 8.60080640 8.43418620 0.20114027 -0.46525427 0.09384869 +O 9.01260060 9.77747480 11.36096380 -0.14152152 0.10669425 -0.07826495 +O 10.94670360 9.23097180 12.23165740 0.35334175 -0.21190519 0.15986234 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=0.1 energy=-112.1124396 stress="0.0004420370393660909 1.9022977619522135e-05 -6.0907205069110445e-06 1.9022977619522135e-05 0.00033361144649153026 -7.292808326066918e-05 -6.0907205069110445e-06 -7.292808326066918e-05 0.0004774023662997143" free_energy=-112.1124396 pbc="T T T" +C 8.53402660 9.85587280 7.75677320 0.16654491 -0.40679856 -0.20684998 +C 7.77363360 8.70717820 8.38754820 -0.15564609 0.12559208 0.01977578 +C 10.05244440 11.37486500 11.71889940 0.17706488 -0.05847739 0.13234231 +C 10.75735960 12.15727620 12.80737920 0.05423163 -0.19830855 -0.17693623 +H 8.24712880 10.82687900 8.13882740 -0.09849328 0.38551845 0.16548152 +H 8.44313840 9.84376380 6.66119820 -0.00865081 0.02760929 -0.02876374 +H 8.13371220 7.74820360 8.01751140 0.11160007 -0.22261779 -0.11907271 +H 7.87108600 8.72248520 9.47605820 0.02098406 0.01563557 0.14631874 +H 6.70977700 8.79846160 8.12928840 -0.02741682 0.01765117 -0.01050863 +H 10.32106660 11.71027520 10.71113620 0.04630403 0.04518572 -0.15716241 +H 8.96773240 11.39005580 11.80399220 -0.29649293 0.02479487 0.02600976 +H 10.50535500 11.77193560 13.79847160 -0.04790173 -0.05834940 0.17412085 +H 11.84379200 12.10952240 12.68573100 0.07789823 0.00815750 -0.00967411 +H 10.44343920 13.20233520 12.75291380 -0.06611855 0.21157620 -0.02198656 +N 10.02674200 9.73480940 8.00655280 -0.39245139 0.59235711 0.17199417 +N 10.41395520 9.90053040 11.71218940 0.45642540 0.38039654 0.25972261 +O 10.59940840 10.71623800 8.50984100 0.06336094 0.10700323 0.05168132 +O 10.57216200 8.68985060 7.68087700 0.33013513 -0.65099754 -0.19853470 +O 11.51438760 9.57395880 12.17387920 -0.05816385 -0.03424211 -0.00864293 +O 9.59014840 9.12756480 11.21844140 -0.35321384 -0.31168640 -0.20931506 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=0.1 energy=-124.94190209 stress="0.0003242524658365056 3.727693265813507e-05 -7.170549645309118e-05 3.727693265813507e-05 0.00021749484137772784 -5.9559500969594974e-05 -7.170549645309118e-05 -5.9559500969594974e-05 0.00037838200366280115" free_energy=-124.94190209 pbc="T T T" +C 8.45253440 9.53375560 7.51832640 0.25707011 -0.14806296 0.12251785 +C 8.05679920 8.84780220 8.81085880 -0.14231064 -0.18409204 0.04824563 +C 10.75194960 10.66533800 11.51709760 0.03746584 -0.29785970 0.07160960 +C 10.34016300 10.14099100 12.90054420 0.02802908 0.33653269 -0.03084833 +C 11.61403920 9.66550340 10.73929220 -0.45637810 0.19437583 -0.27638160 +H 7.87972120 10.43867920 7.33470180 -0.15923250 0.25865857 -0.05364473 +H 8.39361620 8.85080500 6.67088140 -0.02536720 -0.11753297 -0.20742218 +H 8.67445260 7.96187040 9.00074200 0.06514485 -0.04060318 -0.04304080 +H 8.14430120 9.52246300 9.66471780 0.02655276 0.17526981 0.16760415 +H 7.00958020 8.52061180 8.74335940 -0.00712307 0.01476338 -0.01824627 +H 9.84483480 10.91165000 10.94382720 -0.08300286 0.02046221 -0.08894266 +H 11.29635840 11.61149820 11.63814200 0.08981694 0.15348797 0.03965093 +H 11.24695700 9.90065640 13.47526640 0.08255403 -0.04797939 0.07043182 +H 9.79339720 9.19615300 12.78733960 -0.10637978 -0.17258703 -0.02582143 +H 12.52432960 9.41840360 11.28274680 0.32638554 -0.08475936 0.19823367 +H 11.06441120 8.72707240 10.56069500 0.02100416 -0.02398226 0.02820395 +H 11.89580680 10.06613380 9.75382640 0.03224428 -0.02606239 0.05052098 +H 8.65685120 11.26250160 13.24477060 -0.51306638 0.12759859 -0.28132625 +H 10.00427580 11.92872600 13.86572040 0.04299741 0.05549370 0.01703516 +N 9.90338260 9.96174200 7.59644740 -0.37383950 -0.34568313 -0.13709806 +N 9.51897480 11.04069660 13.72185320 0.48296523 -0.24371690 0.23461864 +O 10.13356900 11.12571620 7.91835660 0.13769599 0.65532646 0.19008534 +O 10.75591600 9.09975660 7.36437780 0.23677383 -0.25904791 -0.07598541 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=0.1 energy=-124.9315438 stress="0.0003075599990679879 4.4565236487065835e-05 -4.138000089334471e-05 4.4565236487065835e-05 0.00019147855237509155 3.776548054345446e-05 -4.138000089334471e-05 3.776548054345446e-05 0.00046875972988857635" free_energy=-124.9315438 pbc="T T T" +C 8.45054780 9.45259920 7.51266060 0.25523763 -0.40731213 0.14622264 +C 8.06331600 8.79547880 8.83117000 0.05491703 0.19860619 -0.12012920 +C 9.88979520 10.14189880 12.52509100 -0.07979000 -0.12194356 -0.18589548 +C 11.21909240 10.73286080 12.05212240 0.10188796 0.30792013 -0.21873952 +C 9.70770040 10.21616320 14.03691100 0.56219188 0.29959582 -0.17216607 +H 7.90614900 10.36749280 7.31054860 -0.19363643 0.32622952 -0.06529175 +H 8.34774220 8.75295920 6.67161480 -0.01362559 0.01293522 -0.02944355 +H 8.62063000 7.86932760 8.98548300 0.09158086 -0.14302152 0.00651102 +H 8.25976740 9.46750500 9.67563320 -0.00669172 0.05195885 0.06984921 +H 6.99303660 8.56691620 8.81476400 -0.13517080 -0.04308176 0.00145552 +H 9.06740260 10.67152100 12.01777260 -0.09770119 0.05553870 -0.03621803 +H 9.83144180 9.09282040 12.18405420 -0.00977587 -0.03081685 0.01894503 +H 12.04158000 10.21901180 12.56968520 0.12600805 -0.10135868 0.05104151 +H 11.28432860 11.78873560 12.37589580 -0.03262095 -0.05059345 0.01583759 +H 10.52578040 9.69155220 14.54920660 0.04466105 -0.07910645 0.07662777 +H 9.73506340 11.26106200 14.37970840 -0.03274850 0.05237901 0.03461926 +H 8.77310220 9.78125020 14.36159660 -0.52947736 -0.24993419 0.16978180 +H 10.84544600 11.24770700 10.07729520 -0.30287028 0.24055274 -0.22404639 +H 11.50424560 9.75238440 10.25021240 -0.00551847 -0.08803553 -0.09847152 +N 9.91978700 9.83898840 7.52395440 -0.43866928 -0.53339146 0.08712679 +N 11.51026060 10.70545100 10.61351800 0.25337312 -0.22658510 0.52243419 +O 10.19835540 11.02137140 7.34921660 0.19630343 0.73035761 -0.09980096 +O 10.73237260 8.92963380 7.72570640 0.19213545 -0.20089310 0.04975015 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=0.1 energy=-124.97102772 stress="0.0003405269761879177 -3.238036264322451e-05 -1.1245526720395894e-05 -3.238036264322451e-05 0.0001600888982339094 -2.876212235389523e-06 -1.1245526720395894e-05 -2.876212235389523e-06 0.000369896378655234" free_energy=-124.97102772 pbc="T T T" +C 8.72590720 9.56281600 7.69655660 -0.20613036 0.06138506 0.14691787 +C 8.00917500 8.87319060 8.84816980 0.27047029 0.04006235 -0.05118671 +C 10.93629360 9.85494580 12.46220620 -0.14033600 0.13867691 -0.04965225 +C 10.00403680 10.84920480 11.75454700 0.11144753 -0.08920245 0.16410354 +C 12.35718020 9.87689880 11.91227540 -0.09715125 0.02535123 0.02204250 +H 8.24658040 10.49953820 7.39629460 -0.01429672 0.04523505 -0.01386002 +H 8.81908900 8.90313900 6.83023440 0.05104927 -0.13340409 -0.17046821 +H 8.56436140 7.98321640 9.16763220 0.01602271 -0.03318771 0.01266434 +H 7.89508320 9.55352220 9.69837180 -0.02404586 0.10109088 0.12196602 +H 7.01495080 8.56405860 8.51885840 -0.19961871 -0.04767559 -0.07723772 +H 10.93318500 10.06592920 13.54362720 0.02166533 0.03582888 0.08312005 +H 10.50731040 8.84829860 12.34991400 -0.03895790 -0.16756733 -0.03245879 +H 10.05208380 10.66953060 10.67326220 0.01977021 -0.03738090 -0.15759934 +H 10.37494500 11.87300240 11.89979320 0.05474146 0.12703500 -0.00339850 +H 12.36791980 9.64665480 10.84094820 -0.00488481 -0.03275090 -0.16368651 +H 12.81572960 10.86317160 12.04448860 0.08545728 0.16987791 0.01495259 +H 12.99215540 9.14590280 12.41971940 0.13987453 -0.14229411 0.09376837 +H 8.49006880 11.20577020 13.10488780 0.02204835 0.05179048 0.06482036 +H 8.26396420 9.86177400 12.21887280 -0.03821564 -0.14385366 -0.03276542 +N 10.14531280 9.92920300 8.06550860 -0.45161067 -0.70182238 -0.00335715 +N 8.59859060 10.82535020 12.16279340 -0.12508518 0.05387343 -0.01176487 +O 10.48832500 11.09526460 7.92932200 0.29234513 0.96043991 -0.10624334 +O 10.86202760 9.01200520 8.48160260 0.25544101 -0.28150797 0.14932317 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=0.1 energy=-124.98077107 stress="0.00031016505518091257 6.768093391966689e-05 -3.5281316220789035e-06 6.768093391966689e-05 0.0002570448317953636 1.0276476255020387e-05 -3.5281316220789035e-06 1.0276476255020387e-05 0.00032046543641588507" free_energy=-124.98077107 pbc="T T T" +C 8.70584880 9.61744040 7.69449740 0.05639660 0.03075251 0.10561756 +C 7.86423980 8.84300960 8.69585960 0.16920457 0.05186692 0.03945496 +C 11.03806240 9.77257140 11.95302420 0.10751202 0.23412532 -0.01741480 +C 10.05089760 10.92616520 12.19003300 0.19065204 -0.13956864 -0.22804489 +C 10.35667140 8.41361100 11.87301020 0.21310014 0.08150676 0.30480149 +H 8.25680740 10.57551520 7.42194600 -0.02936377 0.09948432 -0.00581673 +H 8.92220880 9.02553520 6.80283900 0.02874319 -0.10873639 -0.15413908 +H 8.35711780 7.90293780 8.96965260 0.01192860 -0.06867154 0.01368845 +H 7.69378480 9.43348600 9.60425600 -0.03033495 0.03968569 0.05468858 +H 6.89484820 8.61083100 8.24761220 -0.16320498 -0.04047628 -0.07309062 +H 11.59221880 9.97262780 11.01909940 -0.01984558 -0.01589038 0.01072458 +H 11.78895720 9.78121420 12.76442500 -0.02294537 -0.04147453 -0.00450124 +H 9.49898900 10.74607680 13.11621440 -0.18259879 -0.06788204 0.31062396 +H 9.30325760 10.92710600 11.38357680 -0.10784807 -0.01506102 -0.10023989 +H 9.82651220 8.17890620 12.80497940 -0.07525592 -0.03902599 0.11514284 +H 9.62928300 8.38800260 11.06659500 -0.31805221 -0.01478288 -0.34219529 +H 11.07761580 7.61334920 11.68832320 0.13977473 -0.17297197 -0.03528680 +H 11.09274000 12.49258000 11.38335980 0.05564891 0.02563580 -0.21882663 +H 11.33031580 12.32096120 12.98807840 -0.02369595 -0.00888880 0.02832400 +N 10.05720320 9.94242460 8.30039880 -0.80961218 0.79488310 -0.05485405 +N 10.61593020 12.26831580 12.25591320 0.05432688 0.15622851 0.18124041 +O 10.21601780 11.09501080 8.73757200 0.03678357 -0.02076639 0.01076209 +O 10.88150800 9.04171480 8.34562180 0.71868653 -0.75997211 0.05934111 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=0.1 energy=-125.00047909 stress="0.0002981834235987374 0.00012093946290593632 -3.597415494130771e-05 0.00012093946290593632 0.00025746942293667003 1.5515031037956337e-05 -3.597415494130771e-05 1.5515031037956337e-05 0.00037174932667698055" free_energy=-125.00047909 pbc="T T T" +C 8.70863780 9.53279500 7.76791920 0.24439081 -0.44481059 0.18109597 +C 7.97443000 8.77114920 8.86542160 -0.14150300 0.44896898 -0.28579052 +C 10.18386200 9.71774520 12.25463420 -0.14242982 -0.18885019 -0.08765744 +C 10.84501460 11.03304980 11.84012380 -0.17589367 0.04109832 0.09772359 +C 8.77454120 9.89813960 12.80602580 -0.20300036 0.03116178 -0.00456739 +H 8.19077780 10.42816280 7.44651960 -0.20947038 0.32206841 -0.09769132 +H 8.92989380 8.88503080 6.90845520 0.00154251 0.00849485 -0.00795410 +H 8.52419160 7.88834540 9.16597000 0.26159208 -0.38807082 0.12001349 +H 7.81518600 9.41116920 9.73764360 -0.02191304 0.08824062 0.16551051 +H 6.99295800 8.46922840 8.48678840 -0.12351899 -0.07834103 -0.04415344 +H 10.16419480 9.03060580 11.39183420 0.02283888 0.00026918 -0.06350472 +H 10.80851360 9.22459400 13.01113540 0.15761277 -0.07843249 0.14101398 +H 10.87691160 11.69883940 12.71722280 0.01976799 0.08059735 0.10400075 +H 10.20633420 11.54084880 11.10411360 -0.08362115 0.08818962 -0.10954936 +H 8.76767680 10.57342800 13.67305460 0.02377464 0.05922505 0.08224779 +H 8.09926100 10.34288240 12.05583120 0.02455976 0.00419022 -0.02073635 +H 8.32034240 8.94864880 13.13052320 0.06688160 -0.00577742 -0.03515069 +H 12.15515640 10.47879560 10.36843000 -0.02002224 -0.02850345 -0.11077057 +H 12.78967700 10.39434580 11.87351000 0.17233513 -0.11826902 0.18463402 +N 10.05500960 9.99461340 8.27945360 -0.29213506 0.23195612 -0.12563096 +N 12.17937640 10.94726020 11.27610740 0.15682905 0.11244429 -0.19678152 +O 10.23094660 11.21308940 8.41026240 0.00448499 0.09730141 0.00647512 +O 10.88230100 9.12186200 8.55823460 0.25689748 -0.28315120 0.10722316 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=0.1 energy=-124.94684354 stress="0.0003374761639762407 5.220335817797498e-07 3.135562543342787e-05 5.220335817797498e-07 0.00021105691820116215 5.423388337586208e-05 3.135562543342787e-05 5.423388337586208e-05 0.0003225412500039896" free_energy=-124.94684354 pbc="T T T" +C 8.69723840 9.55369840 7.70214180 0.07382629 -0.07695014 -0.00703584 +C 7.95683780 8.79344520 8.77469460 -0.11695587 -0.28967905 0.11645004 +C 10.84668020 9.99292680 12.67215320 0.12208728 0.08892687 -0.00008254 +C 10.16099820 10.80618080 11.56962140 -0.36241371 0.01917420 0.49372252 +C 11.44497040 8.68959520 12.16012260 0.07274678 -0.12106212 -0.02585217 +H 8.22788080 10.50170460 7.44519960 -0.07143675 0.20864946 -0.05960747 +H 8.82263860 8.95106900 6.79543420 0.02617045 -0.07232355 -0.12381506 +H 8.51355040 7.89803340 9.08657080 -0.00739944 0.04899273 -0.05028479 +H 7.77703960 9.41672220 9.65617920 -0.00335815 0.10561544 0.10390701 +H 6.97891800 8.47214780 8.38686700 0.02103213 0.01818948 -0.02187451 +H 11.63284160 10.61048100 13.14043420 0.01896484 0.02769257 0.00177700 +H 10.11653820 9.77857080 13.46757040 -0.11576874 0.00450559 0.07798965 +H 9.38839980 10.17275380 11.11064080 -0.09016147 -0.08388844 -0.10066440 +H 10.87412640 11.04035720 10.78034760 0.25622068 0.11052547 -0.29717583 +H 10.68164120 8.05576800 11.68868980 -0.10392582 -0.04587144 -0.03194570 +H 12.21416200 8.87020100 11.39846620 0.07657321 0.05283051 -0.07653176 +H 11.90636020 8.10366520 12.96690540 0.01727875 -0.00186483 0.05414412 +H 10.21452120 12.72732100 12.30618800 0.00995779 0.03922481 0.02447157 +H 8.88971660 11.89497260 12.77747020 -0.16606905 -0.08793756 0.22482455 +N 10.11240520 9.89664260 8.12327800 -0.51417871 0.18288580 -0.21314142 +N 9.51096260 12.05648900 11.98880940 0.27082136 0.02014408 -0.33001018 +O 10.48552340 11.05776020 7.94939980 0.14140300 0.48968063 -0.07620954 +O 10.79604280 8.99288740 8.59396600 0.44458515 -0.63746054 0.31694473 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=0.1 energy=-125.02018087 stress="0.0002846075857556291 7.943372056974157e-05 -5.786503110606369e-08 7.943372056974157e-05 0.0003218338748087168 -2.05217075153566e-06 -5.786503110606369e-08 -2.05217075153566e-06 0.00039457694725587655" free_energy=-125.02018087 pbc="T T T" +C 8.74169640 9.39539920 7.34195040 -0.24134428 -0.14736063 0.04712268 +C 7.77767000 8.71829960 8.30741520 0.20849385 -0.14077811 -0.33488159 +C 10.48864680 10.85651340 12.95788900 0.23453494 -0.14841495 0.02371963 +C 10.70381360 9.86963080 11.80090960 -0.13966401 0.17677113 0.16353089 +C 11.75744260 11.62863000 13.32522400 -0.13230507 -0.01459133 -0.08706099 +H 8.22215940 10.11234320 6.69610300 -0.04794318 0.09661021 -0.07630774 +H 9.30020040 8.68661980 6.72731080 0.08156922 -0.08569546 -0.03822123 +H 8.32000240 8.05474720 8.98507280 0.08217697 -0.11550932 0.14638479 +H 7.24048680 9.45631760 8.89417580 -0.21115361 0.27821754 0.20564512 +H 7.05143280 8.12713120 7.73429140 -0.02160626 -0.01175102 -0.03417064 +H 9.68964880 11.55715220 12.68084720 -0.12841433 0.11726672 -0.05492356 +H 10.12339980 10.29765760 13.83728660 -0.02708706 -0.00897828 0.02624129 +H 11.48223360 9.14706900 12.07306460 0.17002503 -0.14210714 0.07403259 +H 11.07644480 10.41243980 10.92553860 0.10475907 0.12170443 -0.18219845 +H 12.57057640 10.94963980 13.61142940 0.08406470 -0.09570397 0.04051653 +H 12.11265860 12.22692640 12.47467020 0.02605879 0.04021880 -0.06144785 +H 11.58318980 12.31309300 14.16357880 -0.00847503 0.07586498 0.09413526 +H 8.79858460 9.77179960 11.06861380 -0.09700514 0.14128598 -0.08499884 +H 9.11966600 8.61166280 12.16992380 0.04617641 -0.01078884 -0.00819279 +N 9.76815680 10.20666020 8.07873980 0.01914113 0.17268431 0.15587457 +N 9.52247600 9.12196960 11.37689620 -0.13682536 -0.26830919 0.01842085 +O 9.35071040 11.09099500 8.84142700 -0.14844714 0.07745055 0.06767939 +O 10.95967640 9.95908760 7.87801580 0.28327035 -0.10808642 -0.10089990 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=0.1 energy=-124.9484585 stress="0.0003692557813660989 3.370373734016729e-05 1.6634320869500983e-05 3.370373734016729e-05 0.0002794887431177276 -1.2304149083236954e-05 1.6634320869500983e-05 -1.2304149083236954e-05 0.00034528721916050073" free_energy=-124.9484585 pbc="T T T" +C 8.70286800 9.55696920 7.62637900 -0.11351399 0.18285525 0.34849362 +C 7.98958440 8.83179400 8.76219060 0.29441349 -0.00866910 -0.14456897 +C 9.85599840 10.43147000 11.66354360 0.27175520 0.26586994 -0.03400990 +C 11.03338220 10.30151860 12.64318940 -0.34099305 -0.29299409 -0.02955481 +C 9.28077440 11.84556920 11.59787560 -0.01934720 -0.10399536 0.02037379 +H 8.21301140 10.49931180 7.35442680 0.03771198 -0.02619478 -0.03115844 +H 8.81809740 8.91916820 6.75072740 0.02932104 -0.17369319 -0.24715926 +H 8.55543100 7.94129020 9.06221020 -0.00840885 -0.04400763 -0.00810501 +H 7.87570500 9.48034460 9.63397060 -0.03345135 0.13210025 0.13490047 +H 6.99723060 8.52381220 8.42567820 -0.18403401 -0.05815199 -0.07126359 +H 10.21888240 10.13168240 10.66885240 0.00876991 -0.02533128 -0.03368692 +H 9.07387800 9.71523600 11.94459180 -0.15105784 -0.16718498 0.06929810 +H 10.68553520 10.52058260 13.66328980 -0.03407406 0.04252685 0.12737078 +H 11.78568560 11.05717660 12.41059460 0.24490658 0.27140885 -0.11092285 +H 8.90076760 12.16515060 12.57620960 -0.04407433 0.04923532 0.13411650 +H 10.04077560 12.57097440 11.28245160 0.10550711 0.05648336 -0.03847361 +H 8.44984040 11.91611560 10.88494680 -0.08638813 -0.00209614 -0.08237797 +H 12.06642180 8.78034380 11.74010380 0.11049302 -0.04342584 -0.24042866 +H 11.03317740 8.25828860 12.88618900 -0.07053930 -0.05146050 0.05322519 +N 10.11611640 9.92752260 8.03468400 -0.46910437 0.50447970 -0.20261547 +N 11.70030900 8.99975980 12.66447640 0.02477452 0.01603076 0.20744020 +O 10.41295520 11.13164160 8.04290040 0.00711525 -0.01197002 0.00069223 +O 10.86629560 9.00542040 8.34488780 0.42021837 -0.51181538 0.17841460 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=0.1 energy=-124.9413346 stress="0.0003074393382135663 0.00010588323272080542 -2.0760975767697336e-05 0.00010588323272080542 0.000168334318762767 -1.0209879352647212e-05 -2.0760975767697336e-05 -1.0209879352647212e-05 0.0004011495871654152" free_energy=-124.9413346 pbc="T T T" +C 8.61726580 9.42186620 7.59251660 0.03532983 0.12450892 0.51732154 +C 7.99427480 8.70034140 8.78321820 -0.24324874 0.46028868 -0.27757861 +C 10.32743760 10.68068580 11.42335100 0.12245746 -0.07992449 0.09424355 +C 10.64815720 10.26440220 12.86634060 0.14162221 0.17731982 -0.15663322 +C 10.83785680 12.06869140 11.06801580 0.06037212 0.15387665 0.01371039 +H 8.12188320 10.36739780 7.35173980 -0.01531673 0.01280679 -0.02238590 +H 8.65877580 8.78433020 6.71100020 0.01376663 -0.19854196 -0.28649591 +H 8.53534460 7.78972460 9.01171740 0.21541219 -0.36860562 0.09715712 +H 7.97972780 9.34595600 9.67141160 0.03330871 0.00482105 0.01279000 +H 6.95398000 8.44793760 8.53353900 0.00187006 -0.04421292 0.00551767 +H 10.76290040 9.93832860 10.73797580 0.05019546 -0.08977901 -0.06972058 +H 9.24023080 10.63561760 11.27847480 -0.25713037 -0.02012456 -0.02032797 +H 10.20962040 11.00046820 13.55713240 -0.06959311 0.03739754 0.09996033 +H 11.73938780 10.33189020 13.01720780 0.01760084 -0.03205413 0.01643375 +H 10.39314940 12.84152160 11.71087500 -0.05439556 0.03809844 0.07650306 +H 11.92716580 12.13263640 11.19214280 0.11057032 -0.01407140 0.01413884 +H 10.61704520 12.33474360 10.02753640 -0.03516055 -0.02228758 -0.09951336 +H 10.63304640 8.22914240 12.67751580 0.18565894 -0.34037282 -0.27164638 +H 9.20448220 8.84319420 13.16959820 -0.11970167 -0.04590159 0.00456105 +N 10.06754780 9.78351040 7.88214960 -0.85308503 0.72190563 -0.43008152 +N 10.21614980 8.93183280 13.27606320 -0.15233802 0.23999710 0.30447977 +O 10.40001900 10.96365440 7.70313880 0.07428548 0.13502966 0.00503037 +O 10.80180080 8.88620240 8.26221460 0.73751951 -0.85017420 0.37253603 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=0.1 energy=-124.97265168 stress="0.00031931614989148143 5.689483844451814e-05 -2.5328799255438494e-05 5.689483844451814e-05 0.00018077023234516046 -2.5503168295888296e-05 -2.5328799255438494e-05 -2.5503168295888296e-05 0.000300647171945052" free_energy=-124.97265168 pbc="T T T" +C 8.68262500 9.44228680 7.44641700 0.00459738 -0.41303906 0.22930427 +C 7.81354420 8.60561940 8.38230580 0.47379920 0.12880206 0.06264785 +C 11.27570680 10.27242300 12.15486000 0.37264734 -0.06403960 0.00436427 +C 9.86028680 10.74400200 12.42544680 -0.31086756 0.16425209 0.13446138 +C 12.27288280 10.72705520 13.21909420 -0.01007419 -0.04248090 -0.06088416 +H 8.22257280 10.38322340 7.16897720 -0.17216893 0.33049971 -0.10364154 +H 8.96673180 8.87258300 6.55932980 0.03522534 -0.09565938 -0.20645645 +H 8.35296700 7.70575000 8.70560380 -0.00289010 -0.02064967 -0.03301015 +H 7.52685700 9.18447900 9.26442520 -0.09700546 0.09050707 0.14608087 +H 6.91108220 8.30415060 7.85882620 -0.33548856 -0.10984998 -0.19730212 +H 11.28232860 9.17409440 12.08514120 -0.02006407 -0.14629019 0.00539716 +H 11.59341740 10.63171480 11.16574440 0.02514941 0.06916511 -0.13762992 +H 9.84041620 11.84221140 12.51675720 0.04038980 0.06419940 0.01482533 +H 9.51590660 10.36029380 13.39950900 0.01187729 -0.03930770 0.08866879 +H 12.32488580 11.82070680 13.27034480 -0.00314691 0.18126330 0.00291435 +H 11.98485740 10.36764200 14.21412180 -0.05290664 -0.06672326 0.15868934 +H 13.28704460 10.36008700 13.01739220 0.06271981 -0.04888369 -0.04835797 +H 8.87950660 9.36466860 11.27655700 -0.00552836 -0.06556029 0.03237998 +H 9.11257880 10.79157720 10.52959480 0.06044928 0.14487445 -0.18778219 +N 9.98492040 9.79497720 8.11474440 -0.00693534 0.11845034 0.02486628 +N 8.85640540 10.37751000 11.42513800 -0.16576955 -0.14289589 0.01103002 +O 10.19092180 10.98450660 8.38731420 -0.06509063 0.40959903 0.03402048 +O 10.76278180 8.87630100 8.37693600 0.16108145 -0.44623298 0.02541414 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2,4-trimethylbenzene perturbation=0.1 energy=-195.21266026 stress="0.0002138120077104548 9.155741514113099e-05 -3.464586817668286e-05 9.155741514113099e-05 0.00022774349922657417 3.3764311186233985e-05 -3.464586817668286e-05 3.3764311186233985e-05 0.00029773040862487163" free_energy=-195.21266026 pbc="T T T" +C 9.45252180 9.88577460 12.76319620 0.36819799 -0.04477629 0.01283172 +C 10.61646440 10.86791320 12.55142220 -0.16866654 -0.13076452 0.14905425 +C 8.09371900 10.54743520 12.66860680 -0.23663899 0.15866150 -0.05793231 +C 10.48510640 8.96299320 9.12043840 -0.11742663 -0.06431183 0.00616186 +C 9.07085600 8.94338860 9.01786900 0.44304988 -0.28668687 0.16985386 +C 10.53461000 11.21456200 8.15423840 -0.40910219 0.41632068 -0.21243332 +C 11.17755260 10.09864040 8.69076560 0.18902622 -0.21175894 0.11916970 +C 8.42841080 10.05719200 8.49814540 -0.07249926 0.64352767 -0.28754881 +C 9.13215540 11.19020300 8.06202300 0.49781230 -0.68471525 0.34704060 +C 11.23489140 7.77643820 9.67382180 -0.25957077 0.14179284 -0.11307126 +C 8.28950980 7.74459880 9.46234900 -0.03528218 -0.08431567 -0.02249064 +C 11.32230840 12.40385480 7.65970120 0.04503470 -0.25422646 0.08833068 +H 9.53857840 9.09351480 12.00444120 -0.02279125 -0.07848926 -0.08258390 +H 9.57819380 9.38689860 13.73942840 -0.01040054 0.00815959 0.06266135 +H 10.56746700 11.65723360 13.31685780 -0.02526872 0.10370535 0.06424225 +H 10.48857480 11.36468420 11.58253380 -0.03847087 0.11233327 -0.19633484 +H 7.97211620 11.33647520 13.42596300 0.01935882 0.04123470 0.03128951 +H 7.95147640 11.01153420 11.68037780 0.00252424 0.01232271 -0.02722246 +H 7.27719300 9.82949080 12.81367920 -0.08089307 -0.08560872 0.01171368 +H 12.06497580 9.60320020 11.83999140 -0.01135686 0.01976727 -0.04390208 +H 12.12779460 9.80457920 13.45774160 -0.00727940 -0.01750206 0.13764355 +H 12.26918720 10.10740580 8.78109860 -0.00778019 0.01546518 -0.01284593 +H 7.34188420 10.05614360 8.41713360 -0.14983903 -0.03891836 0.01384322 +H 8.60239560 12.03919260 7.65704340 -0.22499960 0.33398738 -0.15811995 +H 12.30459480 7.97712720 9.73165240 0.28968732 0.05794195 0.00399132 +H 10.88477360 7.50426400 10.67771680 -0.05944875 -0.02420375 0.15496231 +H 11.09504420 6.88356320 9.04916400 -0.02353431 -0.09472875 -0.08880353 +H 8.59234840 6.83379220 8.92796920 0.06075872 -0.08901776 -0.08556578 +H 8.42773220 7.53083700 10.52928760 0.06200573 -0.00287515 0.20078988 +H 7.21857120 7.88288420 9.29622500 -0.19432321 0.05071679 -0.04652286 +H 12.10788900 12.68445680 8.37323280 0.06016469 0.04338624 0.06367265 +H 11.82297540 12.17228200 6.70786760 0.02847092 -0.00799355 -0.07024701 +H 10.68085420 13.27334920 7.49365620 -0.11349597 0.13385195 -0.01260514 +N 11.95997420 10.30130120 12.58135580 0.20297685 -0.09228188 -0.11902258 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2,4-trimethylbenzene perturbation=0.1 energy=-195.12208754 stress="0.00026570516288487337 -1.0409588920148098e-05 -9.387560525312092e-06 -1.0409588920148098e-05 0.0002515369496521366 -2.532286358025978e-06 -9.387560525312092e-06 -2.532286358025978e-06 0.00023116386495208556" free_energy=-195.12208754 pbc="T T T" +C 9.76741780 9.00051500 13.33190500 0.03731666 0.43063306 0.37797154 +C 10.90658300 9.98778140 13.02320120 -0.33844212 -0.11350808 0.00368652 +C 8.45654720 9.70422960 13.70495380 0.02611403 -0.43858322 -0.52918820 +C 10.42119640 10.52130040 7.49888080 0.15105826 0.38284455 -0.02152719 +C 9.87421600 9.22957860 7.64257300 -0.09869606 0.34400016 0.30927512 +C 9.25565340 11.28541600 9.52707220 0.15196319 0.04026306 -0.17438544 +C 10.11118200 11.52097360 8.43809420 -0.17161346 -0.43759617 0.01577501 +C 9.04089720 8.99532600 8.74107740 -0.17400490 -0.04962613 0.21825569 +C 8.72976900 9.99596000 9.66869980 0.11033156 -0.05061991 -0.18835579 +C 11.33063400 10.84762500 6.33947640 -0.05873385 -0.13954896 0.12536236 +C 10.16081840 8.15279120 6.65256180 -0.01945144 -0.12241615 -0.18243759 +C 8.89996640 12.39407600 10.48110620 -0.13774618 -0.25408207 -0.00177212 +H 9.61877640 8.34971320 12.46796220 -0.07276714 -0.21309487 -0.29690552 +H 10.08645740 8.35375860 14.16489340 0.02224376 -0.08487881 0.05830047 +H 11.02823980 10.67682020 13.86971080 0.00672014 0.10554767 0.17199946 +H 10.61753920 10.60984360 12.16630380 -0.04047819 0.09781678 -0.13228948 +H 8.58099440 10.36481980 14.55599780 0.09648042 0.30534233 0.42696223 +H 8.08781340 10.30998880 12.86450600 -0.03348213 0.05167836 -0.01289602 +H 7.66997200 8.97730280 13.95017780 -0.04348805 -0.01445272 0.03322834 +H 12.14835140 8.80983440 11.89487380 -0.01022528 0.04746781 -0.01003794 +H 12.51265580 8.80088360 13.48753780 0.03464258 -0.04500497 0.10949434 +H 10.54497060 12.51236960 8.31378000 0.07317448 0.14016791 -0.03807922 +H 8.61251760 7.99586740 8.87572000 0.01985868 0.04445079 -0.00853248 +H 8.07003480 9.77222860 10.50679060 -0.06975060 -0.05190607 0.06673762 +H 11.69956940 11.87760700 6.39323860 0.01791847 0.08360188 0.02409592 +H 12.20219900 10.17517240 6.30742620 0.03686107 -0.01180838 0.00455468 +H 10.80962340 10.72471360 5.37972800 -0.05006794 -0.01006422 -0.11483562 +H 9.78901600 8.41305840 5.65196580 -0.05343734 0.05167344 -0.13143052 +H 11.23412580 7.97182620 6.53858900 0.26082928 -0.03700151 -0.00510161 +H 9.69313940 7.20819640 6.93983880 -0.09540681 -0.17003849 0.07529571 +H 9.62835980 13.20372120 10.44576020 0.20176937 0.22563455 -0.01572250 +H 7.91577140 12.81824940 10.23940860 -0.10532201 0.06575282 -0.04463695 +H 8.84225520 12.03317360 11.51560900 0.00483830 -0.01613150 0.08502843 +N 12.20351800 9.40695580 12.72569340 0.32099326 -0.15651292 -0.19788925 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2,4-trimethylbenzene perturbation=0.1 energy=-195.20152915 stress="0.00032549153022817595 3.85234931022656e-05 2.3010709007594576e-05 3.85234931022656e-05 0.00015974622065837102 5.116666223669315e-05 2.3010709007594576e-05 5.116666223669315e-05 0.00015253087382961268" free_energy=-195.20152915 pbc="T T T" +C 9.39878680 9.68314060 12.77409240 -0.03141958 0.43375994 -0.67332895 +C 10.62435820 10.60120380 12.64736220 -0.18105727 -0.15441403 0.47832965 +C 8.10784280 10.38326380 12.32920060 0.14094944 -0.17476474 0.59291362 +C 10.50911020 9.06119620 9.04970860 -0.50398277 0.57915512 -0.29076929 +C 11.19678640 10.29480380 8.89905360 0.40444880 -0.69581118 0.30347491 +C 8.43043280 10.13147440 8.24268940 0.31923607 0.04981698 0.05870761 +C 9.14016380 9.02314740 8.71408300 0.39157724 -0.40922195 0.21862557 +C 10.49985660 11.39856420 8.43468760 -0.62464834 0.23739451 -0.22253140 +C 9.13785100 11.32730960 8.10665880 0.22441120 0.22038208 0.00391552 +C 11.21213240 7.83189980 9.53250100 -0.02371456 -0.02058496 -0.07449879 +C 12.66288920 10.39798020 9.24467120 -0.29843874 0.09704633 -0.07898282 +C 6.97306460 10.04316500 7.91853260 -0.04200972 -0.01267598 -0.06051756 +H 9.56482960 8.79974080 12.14062780 0.02989374 -0.14917254 -0.06662815 +H 9.31279120 9.32473720 13.79756520 -0.04955594 -0.12690261 0.48055446 +H 10.47643860 11.49343340 13.28069880 -0.00516943 0.02230483 -0.03436531 +H 10.70260180 10.96166020 11.62039540 -0.00799068 0.10231489 -0.34376444 +H 7.90246720 11.25832020 12.96298440 -0.00797027 0.08309829 0.00412830 +H 8.17384060 10.71841420 11.29891080 0.06938255 0.13778016 -0.46778947 +H 7.24602240 9.71473280 12.41429780 -0.16835403 -0.12298817 -0.01905041 +H 12.06367940 9.13907400 12.50383320 -0.01208111 0.01405501 -0.03116393 +H 11.91199460 9.74438300 14.00948260 -0.02942710 0.03291751 0.02805706 +H 8.61567040 8.06703720 8.82899600 -0.01792030 0.03929025 -0.01476341 +H 11.02310980 12.34543320 8.31417800 0.08641333 0.13776715 -0.01327939 +H 8.62756400 12.22084440 7.73414960 0.01252966 -0.01880309 0.01279882 +H 10.52126560 6.98926040 9.62593380 -0.10188796 -0.12560799 0.00973250 +H 12.01779700 7.53335760 8.84834660 0.10825495 -0.03816335 -0.08498764 +H 11.68206900 7.98867780 10.50916280 0.10600216 0.03617036 0.20844189 +H 12.84370080 10.22635080 10.31134900 0.01915747 -0.02827267 0.24018466 +H 13.25971200 9.66052920 8.70156400 0.14390425 -0.19044277 -0.15584173 +H 13.05187600 11.39084240 9.00240540 0.06487575 0.14999836 -0.03675323 +H 6.67483620 9.01901140 7.68241080 -0.05836301 -0.21872470 -0.04294225 +H 6.35869100 10.37373020 8.76183900 -0.14855172 0.08216067 0.21998435 +H 6.71303020 10.67514080 7.06464080 -0.04307486 0.12878847 -0.15756610 +N 11.90811160 10.00991240 13.02090760 0.23458078 -0.09765017 0.00967536 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2,4-trimethylbenzene perturbation=0.1 energy=-195.20612215 stress="0.00029456881586771935 -5.347276254550625e-05 4.997763602368502e-07 -5.347276254550625e-05 0.00011599858441774114 2.868233090122994e-05 4.997763602368502e-07 2.868233090122994e-05 0.00021511801228750026" free_energy=-195.20612215 pbc="T T T" +C 9.53572860 9.72718700 12.62320680 -0.07985899 0.33545061 -0.16736706 +C 10.64439820 10.78890420 12.66391220 0.05428499 -0.34371030 -0.18248007 +C 8.13596860 10.34868880 12.56872580 0.23292403 -0.36117322 0.53256726 +C 10.09290900 10.89763600 8.55515460 0.08507191 -0.79763899 0.16638289 +C 8.83869580 10.31824100 8.26769520 -0.04985406 0.21161899 -0.04382908 +C 10.96683280 8.68386220 9.21620360 -0.43676148 0.05106147 -0.13913503 +C 11.12501440 10.05662280 9.02250620 -0.16314437 0.44531045 -0.13328443 +C 8.66825620 8.94607660 8.46327700 0.24350545 -0.21569347 0.11390736 +C 9.70539980 8.13589880 8.92737720 0.14493790 0.22125290 0.00287000 +C 10.32607480 12.35374380 8.36156440 0.02494042 0.44410766 -0.06986832 +C 7.70321920 11.15812060 7.75012840 0.09331594 -0.00622948 0.03984836 +C 12.08136640 7.83257520 9.73746000 0.12762449 0.04090805 0.08431618 +H 9.68633180 9.09471440 11.73683540 0.03467298 -0.07286906 -0.09310970 +H 9.63300100 9.07464420 13.49947120 -0.00958995 -0.13007531 0.19549770 +H 10.52019580 11.41766700 13.55009620 -0.04396391 0.18329722 0.26153819 +H 10.53249740 11.45216640 11.79611880 -0.03377461 0.11592557 -0.14130900 +H 7.95159980 10.97850420 13.45139100 -0.01994864 0.07525808 0.02948241 +H 8.01249040 10.96128780 11.68368560 -0.04082285 0.32342067 -0.47411356 +H 7.36091060 9.57567040 12.55349180 -0.13903730 -0.10901160 -0.03099951 +H 12.18194520 9.71933640 11.82266100 -0.00996522 -0.02335789 -0.08360243 +H 12.17806200 9.67271700 13.45099020 0.05143248 -0.16291512 0.24942306 +H 12.09039940 10.51704840 9.23767680 0.15105179 0.02345510 0.04218807 +H 7.70370620 8.49252140 8.24469020 -0.17287859 -0.04145005 -0.04525950 +H 9.54194380 7.07043240 9.06874320 -0.06471325 -0.19872841 0.01172563 +H 11.33524180 12.64970100 8.66832140 0.10472568 -0.00211854 0.03620251 +H 10.19920300 12.65295440 7.30749520 -0.01351639 -0.01582499 -0.01210376 +H 9.61269280 12.96496760 8.93854960 -0.02370239 -0.00956846 0.01873234 +H 7.43254780 11.95713060 8.45289720 -0.02321355 0.10673156 0.11626171 +H 7.96461420 11.65492080 6.80650280 0.04926291 0.06317965 -0.12883076 +H 6.80875580 10.55605900 7.57190040 -0.13854269 -0.12214190 -0.02013203 +H 13.04100040 8.36241340 9.71710300 0.08986377 0.06111957 -0.00591458 +H 11.89566160 7.52384000 10.77492680 -0.03641111 -0.04187731 0.16148428 +H 12.19432040 6.91595720 9.15484460 0.02476252 -0.23358281 -0.16203785 +N 12.02252380 10.28803760 12.65625000 -0.01267791 0.18586933 -0.12905127 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2,4-trimethylbenzene perturbation=0.1 energy=-195.16257004 stress="0.0003008275390757718 -5.8135375832342195e-05 -5.117269777601788e-05 -5.8135375832342195e-05 0.00018002510850269427 -1.0352260658826861e-05 -5.117269777601788e-05 -1.0352260658826861e-05 0.00018880872812196764" free_energy=-195.16257004 pbc="T T T" +C 9.70963380 9.77850880 13.10216780 -0.03432110 0.35804012 -0.19087331 +C 10.97348760 10.62034180 12.86467520 -0.07421678 -0.44646149 -0.42669478 +C 8.47248720 10.63544440 13.38301400 0.22566344 -0.27006293 0.29782195 +C 10.39813660 10.70524800 8.67257920 0.13869188 -0.08701242 -0.20841140 +C 10.71387560 9.88980380 7.55546280 0.19054737 0.28644148 0.08053423 +C 8.52184460 9.23601020 9.23077240 -0.24170619 -0.56323634 -0.27006314 +C 9.30497200 10.35856840 9.47351380 0.25126427 0.39392536 0.09739725 +C 9.93884920 8.75472820 7.31740940 -0.08973399 0.11462325 0.19276886 +C 8.86413900 8.42214900 8.13849680 -0.06135721 0.20486470 0.23375430 +C 11.22632380 11.92421440 8.98904900 -0.29086451 -0.03919560 0.01290407 +C 11.85354480 10.24770480 6.63112700 -0.05870052 0.09318317 0.52541045 +C 7.33317260 8.91269140 10.09491420 -0.02122087 0.00030447 0.07061393 +H 9.53729700 9.15537420 12.21132480 0.00911398 -0.03820615 -0.07867627 +H 9.88940740 9.08744760 13.92911120 0.04327551 -0.21943802 0.28313680 +H 11.23235980 11.16450140 13.77299280 0.12614441 0.18676478 0.34813804 +H 10.75365140 11.38101840 12.10331020 -0.03726748 0.13749492 -0.08654637 +H 8.61849900 11.26457240 14.27177180 0.01571004 0.06260681 0.07187901 +H 8.24971900 11.29539000 12.54655860 -0.07012974 0.25539150 -0.31580360 +H 7.58611420 10.01730480 13.56171880 -0.13510380 -0.08679019 0.02437199 +H 11.95509340 9.39599960 11.53854060 -0.11371345 -0.15856998 -0.31422317 +H 12.41329660 9.16758780 13.08998020 0.04100889 -0.05302376 0.02444750 +H 9.05888840 11.00733460 10.31886660 -0.01892825 0.01073291 0.01988302 +H 10.17704120 8.12344020 6.47031120 0.08130730 -0.21175024 -0.27986920 +H 8.27721780 7.53063780 7.92754480 -0.09868024 -0.13215012 -0.02833706 +H 10.84333580 12.44592880 9.87632120 -0.00551111 0.00455298 0.01200619 +H 12.27168020 11.66338600 9.18065320 0.22931226 -0.07301146 0.05372338 +H 11.22811760 12.63952660 8.15467100 -0.00340068 0.06576212 -0.08712272 +H 11.71096580 11.24496900 6.19942820 -0.02651500 0.17399539 -0.11332645 +H 12.81792820 10.28237380 7.16748540 -0.03087737 -0.03774210 -0.02503616 +H 11.93948940 9.53264240 5.81698840 0.04391258 -0.24094543 -0.26760752 +H 7.59649320 8.88544640 11.16167000 0.03486665 0.00207111 0.04143421 +H 6.54455400 9.67067580 9.98976880 -0.06518142 0.08920781 -0.03038576 +H 6.89062180 7.94236600 9.83920300 0.00853294 -0.06877093 -0.06404153 +N 12.15944140 9.88351000 12.40566820 0.03807820 0.28640426 0.39679323 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=0.1 energy=-122.66933397 stress="0.00022359216540129406 2.5513373163309113e-05 6.835141555449665e-05 2.5513373163309113e-05 0.00029773969599045097 5.524490799010915e-06 6.835141555449665e-05 5.524490799010915e-06 0.00031393392805148594" free_energy=-122.66933397 pbc="T T T" +C 7.80519980 8.37004280 8.90921680 -0.03679193 0.07045921 -0.06316578 +C 8.77114240 9.14360500 9.81092660 -0.33825888 0.12797635 -0.20556901 +C 6.44540460 9.05771100 8.76537100 0.13423231 -0.08055135 -0.05151781 +C 11.51698760 12.13069240 10.56366000 -0.02451480 -0.08782096 -0.29553276 +C 12.16142860 11.11846240 11.49023460 0.02943069 -0.05638810 0.12331882 +H 8.26619780 8.23944980 7.91472080 0.01324608 0.01157384 -0.02503719 +H 7.66760980 7.35727780 9.31726920 -0.01323130 -0.13094398 0.05239967 +H 8.32219380 9.26842600 10.80310700 -0.08077615 0.00585601 0.22245205 +H 8.91993720 10.15904440 9.41689320 0.04310173 0.08223134 -0.03512846 +H 5.96046340 9.18198520 9.74176540 -0.06107224 0.01265294 0.10896205 +H 6.55701920 10.05519420 8.32056180 -0.00080791 0.10099983 -0.03430871 +H 5.76511460 8.48086380 8.12328760 -0.00723641 -0.01964022 -0.00549205 +H 10.58614100 8.51951880 9.09282360 0.04955734 0.02189753 -0.06253353 +H 10.01242500 7.58020680 10.30768040 -0.00094977 -0.01093391 0.02441146 +H 12.17139280 13.00978100 10.45506480 0.15231141 0.15691498 -0.01199873 +H 10.56656580 12.46703060 10.98795180 -0.19525932 0.03591883 0.07213651 +H 12.54936440 11.65301240 12.37478340 0.00331797 0.02851557 0.02198913 +H 13.04465620 10.68096260 10.97743400 0.09706443 -0.04148438 -0.05661211 +H 12.01273540 11.34444140 8.83600440 0.61196215 -0.16956953 -0.30294124 +H 10.94690520 9.57027040 11.20165320 -0.05314666 -0.08092006 -0.13011179 +N 10.09043840 8.54979340 9.98613600 0.31139951 -0.19970989 0.08601786 +O 11.18931880 11.59387700 9.26203300 -0.62358541 0.19375684 0.41396276 +O 11.28721540 10.11846280 11.96467260 -0.00999285 0.02920913 0.15429884 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=0.1 energy=-122.40668163 stress="0.000299026988523137 -3.194150965356541e-05 2.2900615028123123e-05 -3.194150965356541e-05 0.00025177810284023343 -1.908778320877618e-06 2.2900615028123123e-05 -1.908778320877618e-06 0.00024297559017283599" free_energy=-122.40668163 pbc="T T T" +C 7.70587760 8.13853060 9.07932300 -0.12994722 0.13972327 0.05094895 +C 8.90811440 9.08900640 9.05797800 -0.33948866 0.13320087 -0.07426214 +C 6.35782720 8.86813140 9.09288380 0.21412949 -0.33667772 0.27711601 +C 12.36077380 10.96607460 10.58938300 0.02534535 0.33370135 0.19313899 +C 11.31292520 12.00677280 10.22370060 0.14711608 -0.05320442 0.26503690 +H 7.75749980 7.47534840 8.20562180 0.02857298 -0.12897403 -0.17754665 +H 7.78413620 7.48451180 9.96231760 0.00571215 -0.04602818 0.09236552 +H 8.85883940 9.77162040 9.91841580 0.00873632 0.07877978 0.10331646 +H 8.83698320 9.73560540 8.16637960 0.01692913 0.01747185 -0.03399019 +H 6.26447600 9.49427640 9.98669220 -0.01674847 0.13538866 0.14214193 +H 6.24616160 9.51300920 8.22465100 -0.03269163 0.26156393 -0.36520740 +H 5.51840080 8.16163060 9.09761460 -0.06578436 -0.06364773 -0.01739644 +H 10.32635020 7.84768820 8.24451600 0.00155727 0.02797163 -0.01518240 +H 10.32648100 7.86088360 9.87340240 0.01467269 -0.06521032 0.14549770 +H 13.27864360 11.12144320 10.00498040 0.15863407 0.02070717 -0.12368205 +H 11.97374540 9.97018500 10.37211940 -0.10738004 -0.28255039 -0.01647605 +H 11.02844040 11.89625760 9.17353680 -0.07348208 -0.02970764 -0.23503659 +H 11.72540540 13.02653760 10.36396540 0.04618205 0.06307810 -0.02227863 +H 13.13567500 11.79620500 12.20656280 0.40146914 0.64487758 0.11234994 +H 10.43878840 11.63757900 11.91088080 0.04134308 -0.01274275 0.06362218 +N 10.22288760 8.46449000 9.05632140 0.32665730 -0.13025183 -0.13580223 +O 12.64148000 10.99844220 12.00830080 -0.47381735 -0.70439525 -0.21802022 +O 10.13424500 11.84177300 11.00605220 -0.19771728 -0.00307396 -0.01065358 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=0.1 energy=-122.68831288 stress="0.00027082150267761544 5.0433578265330785e-06 1.574112970604146e-05 5.0433578265330785e-06 0.0002853044876985887 -2.3390080415284015e-05 1.574112970604146e-05 -2.3390080415284015e-05 0.00017858475544171417" free_energy=-122.68831288 pbc="T T T" +C 7.71203540 8.40990280 9.19717140 -0.12154838 0.35243808 -0.24864920 +C 8.68522560 9.58992940 9.07813060 -0.03198267 -0.17547223 0.29030551 +C 6.24666800 8.85205360 9.20305960 0.25094127 0.13307024 -0.08006392 +C 12.30613160 10.58498480 11.63341240 0.00619940 0.29938396 -0.00037303 +C 12.07978860 11.72241080 10.63906720 0.33165756 -0.26751091 0.06700052 +H 7.88934800 7.72626040 8.35541600 0.02683453 -0.12763577 -0.12647700 +H 7.94153880 7.84962040 10.10508300 0.07475364 -0.19628238 0.32724628 +H 8.51799180 10.28643280 9.91621200 -0.00960913 0.04070632 0.04110281 +H 8.46304440 10.15713880 8.16858060 -0.01242729 0.12326811 -0.24079787 +H 6.03402060 9.50070000 10.06146200 -0.03169872 0.09336096 0.11762987 +H 5.99766260 9.41893560 8.29290060 0.00375777 0.00405641 -0.02340997 +H 5.57029560 7.99865780 9.25731960 -0.18543217 -0.23312473 0.01546433 +H 10.31547800 8.57895780 8.32984120 0.06485575 -0.08389622 -0.07224762 +H 10.37914820 8.82437440 9.96173600 0.11866565 -0.20889169 0.44277612 +H 12.67588220 11.00086860 12.58779740 0.02785465 0.03941423 0.09994640 +H 13.06376060 9.90159440 11.24317500 0.18882663 -0.14366778 -0.10324323 +H 12.94921540 12.39902280 10.69417640 0.03496341 0.05420904 0.03530520 +H 11.20467500 12.30393140 10.97059740 -0.33069655 0.21867384 0.12637878 +H 10.46304240 10.34441060 12.25914900 -0.08994816 0.06052842 0.05477249 +H 11.25643800 10.61828660 9.19679340 -0.07828535 -0.07851430 0.02128525 +N 10.10893100 9.24108720 9.07826460 -0.17189584 0.29381107 -0.46688442 +O 11.14391680 9.77612980 11.86201780 -0.12520312 -0.21225509 -0.00972327 +O 11.96735020 11.31696260 9.29890360 0.05941715 0.01433041 -0.26734403 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=0.1 energy=-122.71736979 stress="0.0003229520911006917 -1.297723966888133e-05 1.8540577620691744e-05 -1.297723966888133e-05 0.00032589398897812206 -2.3620273513355713e-05 1.8540577620691744e-05 -2.3620273513355713e-05 0.0002102169546275282" free_energy=-122.71736979 pbc="T T T" +C 7.67736140 8.15268160 9.05731260 -0.03198740 0.32425169 0.25879494 +C 8.88455140 9.08783960 9.20686620 -0.33089770 0.01769905 -0.07420570 +C 6.34292180 8.89697000 9.17185020 0.27334446 0.00976780 0.02516311 +C 11.71727820 10.56593860 11.41203420 -0.48274662 -0.01979953 -0.24914539 +C 10.93222120 11.86645300 11.26671860 0.08457043 0.05147676 0.06860925 +H 7.73828440 7.62902920 8.10033840 0.01938370 -0.15726827 -0.31803372 +H 7.73688940 7.38232400 9.83867000 0.00751235 -0.14791554 0.11628890 +H 8.80677060 9.62405880 10.16379700 0.00245999 0.03738484 0.11987132 +H 8.84979100 9.86547420 8.42850020 0.02831237 0.04321305 -0.04872042 +H 6.27190840 9.43391220 10.12869080 -0.01062580 0.00662967 0.05816933 +H 6.23950420 9.64038660 8.37251540 -0.03507164 0.09488273 -0.11344683 +H 5.49244920 8.21298320 9.10753500 -0.13916656 -0.11868236 -0.01906899 +H 10.37428580 8.07192220 8.22065500 0.06145246 -0.08743280 -0.24415416 +H 10.24180640 7.65846980 9.79177380 0.00936464 -0.07353749 0.08037002 +H 11.07202880 9.79120840 11.86607760 -0.02817742 -0.06135959 0.09066420 +H 12.57415260 10.72358100 12.06486860 0.35128670 0.07522424 0.25669275 +H 10.67485240 12.27781060 12.25500560 -0.01286156 0.01593141 0.05400859 +H 9.98625940 11.68214780 10.72089620 -0.06566837 -0.06112880 -0.04375005 +H 11.52566360 9.57439820 9.70629140 -0.08304631 -0.03427799 0.00897528 +H 12.17453500 12.35162600 9.88351160 0.03088326 -0.02382416 -0.04720481 +N 10.20147300 8.45238460 9.14862640 0.13810923 0.04256363 0.15266954 +O 12.21546180 10.14722280 10.14745800 0.21723100 0.00754453 -0.14444297 +O 11.71133880 12.84856420 10.58808340 -0.00366118 0.05865712 0.01189583 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=0.1 energy=-122.73692507 stress="0.0003668374961722572 -1.077786916612084e-05 2.3011819996218985e-06 -1.077786916612084e-05 0.000279424855030315 6.049977807790016e-05 2.3011819996218985e-06 6.049977807790016e-05 0.00017780939772904218" free_energy=-122.73692507 pbc="T T T" +C 7.75918100 8.12237640 8.99968240 -0.17833301 0.34059597 0.36155024 +C 8.90271440 9.08323560 9.33784340 -0.12943193 -0.22430761 0.08904878 +C 6.43152940 8.86004860 8.79557640 0.05953642 -0.33235043 0.31829080 +C 12.19223120 10.88043080 11.26141540 -0.27737776 0.06553699 0.01121748 +C 10.92333020 11.64408920 11.64731540 0.07171183 -0.26796916 0.30118198 +H 8.01834320 7.55909480 8.10081780 0.08618915 -0.19623645 -0.31041354 +H 7.65699180 7.38649940 9.81695860 0.00630508 -0.01386814 -0.01880333 +H 8.66011340 9.64958060 10.24953260 -0.04071093 0.04392605 0.06195179 +H 9.01182960 9.82665300 8.54232480 0.02849260 0.18137283 -0.19711431 +H 6.13936620 9.41247920 9.70107160 0.01618852 0.01670842 0.02634631 +H 6.50182860 9.57666760 7.98083620 0.02771973 0.28762734 -0.33177952 +H 5.61877320 8.16125600 8.56088720 -0.05561117 -0.04161916 -0.03054817 +H 10.50208160 7.93669500 8.70820780 -0.03227145 0.04843010 0.00363038 +H 10.17349660 7.77032360 10.29878240 -0.04005525 -0.04113943 0.09458794 +H 12.34211720 10.02711780 11.93973100 0.02320787 -0.16967402 0.17958201 +H 13.06191920 11.53904880 11.34676760 0.19505988 0.16500093 0.01834573 +H 11.05256300 12.13310600 12.62746840 -0.01010782 0.01203849 0.00456948 +H 10.07471020 10.92985920 11.74229840 0.03022976 0.00225526 -0.00554111 +H 11.46973540 9.72141360 9.81715000 -0.09567953 -0.09860789 0.01765905 +H 10.93099280 12.26436980 9.84006440 0.01978977 -0.02061429 -0.08083468 +N 10.21309400 8.45774560 9.54321540 0.26396370 -0.07708593 -0.07062658 +O 12.12800280 10.46986760 9.90462520 0.10809204 0.05152141 -0.26832982 +O 10.62695800 12.64261740 10.69106100 -0.07690749 0.26845873 -0.17397090 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=0.1 energy=-122.39471629 stress="0.00034381540889352616 -1.937874988120661e-05 7.093350291383806e-07 -1.937874988120661e-05 0.00024480347853544216 4.126541926881174e-05 7.093350291383806e-07 4.126541926881174e-05 0.00016956374002283784" free_energy=-122.39471629 pbc="T T T" +C 7.54369240 8.16881960 9.04807060 -0.36302946 -0.14847149 0.08667733 +C 8.76883040 9.05106580 8.84607720 0.20580869 -0.02261703 -0.12016470 +C 6.24456080 8.96659980 9.22483420 0.60922147 0.18313809 -0.15064423 +C 12.71777720 11.72777220 10.79948040 -0.11266970 -0.03440628 0.21537343 +C 11.59250100 10.87456600 10.24661680 0.10197287 0.16165445 -0.03788975 +H 7.43933040 7.48714420 8.18810620 0.02086004 -0.04349673 -0.09279927 +H 7.69932560 7.52001360 9.92619240 0.04914975 -0.00536091 0.05604221 +H 8.86918820 9.73496560 9.69592240 0.01005282 0.16161197 0.16626069 +H 8.61401360 9.68258960 7.95279560 0.02237798 -0.00937969 -0.02741718 +H 6.29531440 9.59312360 10.12176320 -0.01281259 0.11533645 0.16370961 +H 6.08504620 9.63527400 8.36826980 -0.05900090 0.06838115 -0.09239112 +H 5.37666820 8.32387220 9.31289660 -0.39299133 -0.33152977 0.04493295 +H 9.98271140 7.60809660 8.01824300 0.02258482 -0.07954213 -0.04882175 +H 10.31955100 7.93904920 9.58470420 0.18271668 -0.30674327 0.65898266 +H 13.21589080 12.28291260 9.99461200 0.10610174 0.12310136 -0.20370486 +H 13.46439440 11.09239820 11.29642440 0.02237969 -0.02023810 0.03256431 +H 11.96184380 10.16451740 9.49899640 0.05608381 -0.10985422 -0.11804030 +H 10.85624380 11.52406920 9.73382740 -0.08854671 0.07581230 -0.04805209 +H 11.70366480 13.30707540 11.40714380 -0.23152838 0.29857108 -0.19784251 +H 10.85379060 10.70839620 12.02930540 -0.01655224 0.09806550 0.13429241 +N 10.05703260 8.35759480 8.70835960 -0.29713830 0.41193985 -0.66707885 +O 12.23827360 12.62170920 11.82825280 0.25967883 -0.36384324 0.17823327 +O 10.96391920 10.11131560 11.26804880 -0.09471957 -0.22212935 0.06777773 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=0.1 energy=-122.34805513 stress="0.0002609976856304406 -4.079660079383927e-05 2.6630959062862392e-05 -4.079660079383927e-05 0.00024074158553593594 -3.19886517719932e-05 2.6630959062862392e-05 -3.19886517719932e-05 0.0002683257665970306" free_energy=-122.34805513 pbc="T T T" +C 7.57699880 8.12177900 9.11295140 -0.07596265 0.07390613 0.08654350 +C 8.80180240 9.04572040 9.12071100 -0.11201026 -0.15901823 0.07635551 +C 6.26287800 8.90054840 9.23211900 0.37830681 0.12735287 0.05912006 +C 11.00009960 11.55649440 10.29486120 0.03577104 -0.21507888 0.09231961 +C 11.35383300 10.71907860 11.51677560 0.05960203 0.16298002 -0.15038508 +H 7.58020020 7.52740700 8.18616060 0.00441460 -0.04945285 -0.08657745 +H 7.66698540 7.40052340 9.94356280 0.00648628 -0.01643678 0.01332916 +H 8.79591960 9.62936820 10.05457120 -0.02000983 0.05830681 0.08284508 +H 8.70601380 9.78043020 8.31025460 -0.03574947 0.12939585 -0.14713226 +H 6.23883920 9.48888080 10.16293860 -0.01684968 -0.00716014 0.01887857 +H 6.15902480 9.60726580 8.39850580 -0.05037497 0.07794018 -0.09214100 +H 5.39205020 8.24617740 9.22752140 -0.23909739 -0.20999400 -0.00032276 +H 10.18183700 7.88131960 8.13192100 -0.00428588 -0.00474563 -0.07814130 +H 10.28513880 7.76266260 9.75682780 0.01423459 -0.09804502 0.17159480 +H 9.94569780 11.86873280 10.33760640 -0.16741077 0.07696220 0.01933988 +H 11.14137180 10.94788320 9.39195580 0.05781375 0.00669785 -0.06363625 +H 10.72542480 9.82222100 11.55262380 -0.10330777 -0.15054553 -0.01074613 +H 11.15602540 11.30341280 12.43583180 -0.01102414 0.08110395 0.14256424 +H 11.66975720 13.30656900 10.87406880 -0.15538189 0.49829626 0.55303404 +H 13.21633900 11.02732700 11.12409880 0.30838241 0.40977883 -0.18522852 +N 10.11358200 8.42005060 8.99743140 0.09338987 0.05708768 -0.12076768 +O 11.87693740 12.68631120 10.17205080 0.23968394 -0.42382470 -0.57927613 +O 12.70827140 10.28479120 11.47644260 -0.20662061 -0.42550685 0.19843013 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=0.1 energy=-122.40526065 stress="0.0002390120820816811 4.1230054878104485e-05 3.782709048003605e-05 4.1230054878104485e-05 0.0002495754243376362 4.8230562721240784e-05 3.782709048003605e-05 4.8230562721240784e-05 0.00030075590527553405" free_energy=-122.40526065 pbc="T T T" +C 7.39509420 8.02674200 9.05652980 0.10467159 0.21282338 -0.15396705 +C 8.67317360 8.85242940 9.26581720 -0.03720870 -0.26474914 -0.38495557 +C 6.13827900 8.87851460 9.17953760 -0.11564683 -0.04000861 -0.07505996 +C 11.97697120 11.07903020 10.03319240 0.19683821 -0.01655908 0.05253281 +C 12.69074740 11.06278720 11.37804040 -0.14601786 0.04582754 -0.22687578 +H 7.42892900 7.54511380 8.06465920 0.04125015 0.00015295 -0.02926057 +H 7.37462280 7.21571800 9.79163340 -0.00498800 -0.22109718 0.20285097 +H 8.62346680 9.31477180 10.25668360 -0.01901214 0.14930944 0.33378897 +H 8.69712060 9.67609340 8.53598660 -0.01023638 0.09514588 -0.02345023 +H 6.09661220 9.38981920 10.14702600 0.00565009 0.08561836 0.20425420 +H 6.10065500 9.65337200 8.40262160 0.01750972 0.06901475 -0.08810413 +H 5.22346620 8.27850220 9.09018280 -0.04336561 -0.05875058 -0.02606016 +H 10.07263820 7.75712100 8.22071840 -0.02329989 0.05383034 -0.01253256 +H 9.95778280 7.33745560 9.78885620 0.00921140 -0.23193739 0.23639357 +H 11.88205100 10.06052600 9.62224720 -0.01216070 -0.06117173 -0.00747282 +H 12.54578840 11.70065220 9.32610220 0.02251054 0.03603458 -0.04155293 +H 13.69602400 10.64379940 11.26368740 0.21615685 -0.05209717 -0.01622648 +H 12.13559800 10.41444900 12.07660040 -0.11333118 -0.12788806 0.15699278 +H 10.05478980 11.01491700 10.39770920 -0.29770836 -0.30482512 0.10947531 +H 11.97633220 12.80652980 11.80426220 -0.36475139 0.17527992 -0.04980942 +N 9.94873980 8.13858140 9.16294440 0.06935755 0.18391021 -0.14517005 +O 10.68872400 11.70163880 10.15915300 0.11843785 0.35844819 -0.10336687 +O 12.83715760 12.37527360 11.91102940 0.38613307 -0.08631148 0.08757596 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=0.1 energy=-122.68001369 stress="0.00029402532397756483 -3.866452000096493e-05 7.953663057220913e-05 -3.866452000096493e-05 0.00029634597324415036 -2.4723017104207645e-05 7.953663057220913e-05 -2.4723017104207645e-05 0.00010155475238351451" free_energy=-122.68001369 pbc="T T T" +C 7.42268300 8.08407940 9.07132000 -0.11189983 0.37935662 0.24767105 +C 8.44646920 9.21425560 9.23701380 0.15372044 -0.50255215 0.12782645 +C 5.98973360 8.63101400 9.05860220 0.20634081 -0.45684758 0.29985874 +C 11.86525300 11.86764880 10.02465920 0.08709909 -0.11897089 0.61377497 +C 13.07352460 11.22478720 10.70694500 -0.15047796 -0.02133079 -0.27297726 +H 7.62683020 7.53159260 8.14865780 0.06236807 -0.14172216 -0.23284525 +H 7.54148360 7.37019220 9.90345060 0.00845172 -0.04241837 0.01878811 +H 8.21119840 9.79585720 10.13658460 -0.03919060 0.08590877 0.14770672 +H 8.37547620 9.91051080 8.40091000 -0.03129771 0.23853251 -0.28774155 +H 5.76338720 9.15458760 9.99543660 -0.01521494 0.07916334 0.11161388 +H 5.84400000 9.33268920 8.24420820 -0.07998316 0.32257581 -0.39841575 +H 5.25523940 7.82337740 8.95000680 -0.06357533 -0.05023768 -0.04124039 +H 10.17469460 8.36470920 8.48913100 0.23168238 -0.32877619 -0.66370609 +H 9.96760140 8.09560560 10.08530520 0.00312336 0.04176034 -0.06130273 +H 11.97773520 11.84408520 8.94063760 0.07093228 -0.02653080 -0.52800736 +H 11.78383240 12.91342760 10.34599000 0.01112666 0.18417750 0.00470957 +H 13.97913840 11.80403340 10.50188820 0.23006921 0.13154976 -0.03304341 +H 13.22434000 10.20651620 10.29587600 0.00815344 -0.08890371 -0.01587343 +H 10.56448460 10.35420360 9.98969840 0.00171888 -0.09984794 -0.05965291 +H 11.95765880 10.97833680 12.24157220 -0.42088141 -0.08322335 0.07194012 +N 9.86134720 8.79510240 9.34206840 -0.34028585 0.37493848 0.74342302 +O 10.66640500 11.23179180 10.45390900 -0.17359551 0.01501706 0.06783437 +O 12.89884720 11.17939740 12.11426260 0.35161596 0.10838142 0.13965912 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=0.1 energy=-122.38771677 stress="0.000280359171497405 6.052088062025478e-05 3.6053565661916317e-05 6.052088062025478e-05 0.0003112430387050621 4.1785898714819145e-05 3.6053565661916317e-05 4.1785898714819145e-05 0.00029168833444008773" free_energy=-122.38771677 pbc="T T T" +C 7.37983120 8.10606600 9.05571500 0.33701090 -0.05520474 -0.05908840 +C 8.73478440 8.81608460 8.99910500 -0.07093987 -0.03356949 0.03432111 +C 6.21979360 9.05576420 9.26493640 -0.20902148 0.30426173 0.03864628 +C 12.34333560 12.30353220 11.14182600 -0.50685422 0.13008064 -0.22818292 +C 11.79076960 11.38546100 10.05847460 0.09926437 0.06451959 0.22333834 +H 7.23382780 7.53909040 8.12473740 -0.00899191 -0.08557976 -0.14294383 +H 7.41956540 7.36111180 9.85955780 0.00822123 -0.12416349 0.13949420 +H 8.88402500 9.36291540 9.94260420 0.01693515 0.05341246 0.09862570 +H 8.69752640 9.58604760 8.20168160 0.00061679 0.07720597 -0.08157932 +H 6.33380760 9.63535540 10.19411360 0.03386882 0.00705973 0.05226387 +H 6.12694080 9.78382760 8.44380820 0.03412685 0.00232768 -0.03956123 +H 5.26345440 8.52473700 9.33483100 -0.10377142 -0.09231473 -0.00739760 +H 9.87117980 7.47502500 7.92326560 0.02066152 -0.01588704 -0.03448934 +H 10.73445440 8.34481860 9.02757340 0.19872078 0.11731488 0.04964813 +H 12.18763780 13.36138060 10.85816720 0.03008611 0.00292064 -0.01459629 +H 13.40737240 12.13265980 11.27272740 0.46205413 -0.09044743 0.05354044 +H 12.30736840 11.56919280 9.11040520 0.09060962 0.03482151 -0.18684232 +H 10.71824740 11.59598720 9.90542440 -0.20810801 0.06794405 -0.03770035 +H 10.83227260 12.33782840 12.41330320 -0.06108102 0.02589660 -0.02413055 +H 11.76895780 9.91605140 11.32797720 -0.04190442 -0.01010461 0.12829597 +N 9.84655080 7.87360760 8.86386920 -0.22440239 -0.10185371 0.00226443 +O 11.74957280 12.01378920 12.41401700 0.03260072 -0.08842881 0.17464959 +O 11.98658480 10.01421680 10.38299140 0.07029773 -0.19021167 -0.13857590 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=0.1 energy=-147.37491376 stress="0.0003183814776583713 -2.6038452601542293e-06 1.2150395747429948e-05 -2.6038452601542293e-06 0.0003502922416379826 -6.656815398214055e-05 1.2150395747429948e-05 -6.656815398214055e-05 0.00027097533715304107" free_energy=-147.37491376 pbc="T T T" +C 8.72874820 9.84617740 12.76440020 0.07006134 0.29152000 -0.18082747 +C 9.91682180 10.81366420 12.60820660 0.02670563 -0.32098458 0.14147772 +C 7.38502140 10.51446480 12.48658180 -0.07182538 -0.05094766 0.07110135 +C 11.33950060 10.27170200 7.22572100 0.37404734 0.21950057 0.18462401 +C 11.78662720 9.56206280 8.48858300 0.07030453 -0.09005784 0.23926159 +C 9.10403900 9.98584920 7.83769140 0.02771619 -0.13906382 0.09591215 +C 9.53411780 9.25495060 9.10188060 0.09823142 0.42286665 -0.03238134 +H 8.87572660 9.00346940 12.07762020 0.02792941 -0.18779431 -0.12588568 +H 8.73878740 9.41852540 13.77444420 0.01028901 -0.07243390 0.21086429 +H 9.84081800 11.58945640 13.38016180 -0.00597083 0.18135584 0.16498928 +H 9.84351880 11.33227440 11.64546740 -0.02544604 0.07760517 -0.20160880 +H 7.19948080 11.34959500 13.17608660 0.00390945 0.06352919 0.07043129 +H 7.34547620 10.92661160 11.46846960 0.02496024 0.02460358 -0.10889921 +H 6.54658460 9.81058780 12.58937760 -0.01769905 -0.02295815 0.01505125 +H 11.40157780 9.64013180 11.84869760 0.04351201 -0.12903211 -0.18606938 +H 11.34179580 9.61302580 13.49450400 0.00138917 -0.03856778 0.07428021 +H 12.04271400 10.07573560 6.40846040 0.09544993 -0.02031863 -0.13538039 +H 11.30866560 11.36475220 7.41011340 -0.02280043 0.04169088 0.00162180 +H 8.97673220 11.06360780 8.05354180 0.00558619 0.06834793 0.02345303 +H 8.15197560 9.58368740 7.46418360 -0.01417695 -0.01582204 -0.07214007 +H 11.92796160 8.48186860 8.28776000 0.00106728 -0.03280580 -0.04182812 +H 12.73075840 9.97520120 8.87589740 -0.01618615 0.02352398 -0.04803377 +H 8.83884180 9.46056200 9.92448220 -0.08262785 -0.01793611 0.05689643 +H 9.57350480 8.17171820 8.91939240 0.01800759 -0.26028360 -0.05065015 +N 11.25328380 10.21697820 12.67541520 -0.07547144 0.20004701 0.08770867 +O 10.82074760 9.72607740 9.53851840 -0.08000219 -0.05238117 -0.04845859 +O 10.07370180 9.80873500 6.80009040 -0.48696042 -0.16320328 -0.20551012 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=0.1 energy=-147.31487325 stress="0.00026125014843307343 -8.432203930958771e-06 5.115665709756437e-06 -8.432203930958771e-06 0.00032246833669438105 -0.00011038499607595823 5.115665709756437e-06 -0.00011038499607595823 0.00030883535159371614" free_energy=-147.31487325 pbc="T T T" +C 8.71013420 9.85368420 12.68097600 -0.08800123 0.16598327 0.05005431 +C 9.91251560 10.78520760 12.47540820 -0.14592199 -0.00714332 -0.04577494 +C 7.36525480 10.56357000 12.49799420 0.11256868 -0.37625352 -0.34610020 +C 9.30652580 9.26256140 8.83201440 -0.01493677 0.18409923 -0.09200362 +C 9.34685660 10.61647520 8.13660140 0.10010039 -0.30406115 -0.12934262 +C 11.56233100 8.92376280 8.32642860 0.44472252 0.20070925 -0.04644552 +C 11.61035120 10.27877240 7.62829520 0.01851660 -0.17806935 -0.03063266 +H 8.78615100 9.01101540 11.98049400 0.00186686 -0.13799434 -0.12255127 +H 8.76568480 9.41270060 13.68825320 0.02287840 -0.03705415 0.10770928 +H 9.87294540 11.58725260 13.22766680 0.02516426 0.08778217 0.08360871 +H 9.82017400 11.29067160 11.49993580 0.01703780 0.01121514 -0.06695828 +H 7.25894000 11.39962940 13.18581200 -0.03910852 0.32394605 0.26797918 +H 7.26991980 10.95916840 11.47262260 0.00129176 0.01791666 0.03568605 +H 6.52089860 9.87806820 12.66341660 0.00288416 0.01132523 0.01937780 +H 11.33292940 9.48268100 11.79028440 0.05601741 -0.26533041 -0.28132394 +H 11.35217400 9.66139160 13.41113860 0.03806535 -0.05644831 0.11203086 +H 8.32175820 8.79666540 8.72281020 -0.13531590 -0.11742162 -0.04175078 +H 9.51124300 9.40160420 9.90616400 0.05737630 0.00336357 0.16556396 +H 11.88222500 9.05034200 9.38121880 -0.00861500 -0.00406435 0.05882781 +H 12.24289660 8.20548540 7.84100540 -0.03088520 0.03010521 0.00481070 +H 9.03789500 10.50417820 7.07909740 -0.03539488 -0.02093812 -0.06102940 +H 8.68192240 11.32922160 8.62608240 -0.21079913 0.18848674 0.15120963 +H 12.59968980 10.74465440 7.74067960 0.00060280 0.03838422 0.03815549 +H 11.40140280 10.14376520 6.54812500 -0.02164433 0.00537118 -0.03698098 +N 11.23514860 10.16808540 12.53241260 0.01740137 0.25702246 0.19844218 +O 10.65612660 11.17488620 8.19950540 0.17021935 0.20378688 0.06333449 +O 10.26328100 8.36392880 8.26824940 -0.35609105 -0.22471862 -0.05589623 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=0.1 energy=-147.3027404 stress="0.0003712378350041145 1.2979030982000458e-06 2.131980304577417e-05 1.2979030982000458e-06 0.00028692501440350567 2.7204154294947006e-05 2.131980304577417e-05 2.7204154294947006e-05 0.00022681725303078397" free_energy=-147.3027404 pbc="T T T" +C 8.72100520 9.83366220 12.66596280 -0.02597587 0.41560581 -0.35715369 +C 9.90434360 10.81300140 12.76695700 0.06636552 -0.35882797 -0.17486348 +C 7.37156160 10.55294840 12.57237380 0.09318222 -0.29048820 0.28162149 +C 9.91691380 10.87747860 8.80073620 0.02433962 -0.08984194 -0.44093272 +C 9.27786000 9.50712920 8.85675860 -0.14795378 -0.18515955 -0.01287607 +C 11.62705740 10.00123840 7.44549440 0.14328334 0.42453639 0.11728590 +C 10.98243540 8.64277180 7.50045080 -0.19501763 -0.40706118 0.03306069 +H 8.85964360 9.20305160 11.77494960 0.02312681 -0.07367868 -0.05511191 +H 8.73882600 9.16005780 13.52579960 -0.00905200 -0.20977845 0.27732221 +H 9.85317100 11.32713560 13.72977980 -0.00655090 0.18275589 0.32065440 +H 9.79787920 11.60063100 12.00483880 0.00560580 0.03255419 -0.06691423 +H 7.21708840 11.21557760 13.43410580 -0.02692493 0.08041496 0.08759695 +H 7.30962660 11.16594080 11.67061880 0.00817216 0.16271608 -0.24765372 +H 6.53599860 9.83972000 12.55194920 -0.04145540 -0.01763629 -0.01460606 +H 11.39873720 9.91705320 11.66430800 0.01897352 -0.01196620 0.04463726 +H 11.36661380 9.44287500 13.23150780 0.08207903 -0.61072879 0.47142463 +H 9.75585480 11.43070240 9.72378100 -0.06193092 0.19031621 0.32371731 +H 9.48651340 11.45181100 7.95468600 -0.01910969 0.02199489 0.01727840 +H 11.26755580 10.55764800 6.55985220 -0.04063141 0.02539475 -0.08079234 +H 12.72350760 9.92653440 7.39070860 -0.00397941 -0.02192904 0.02547599 +H 9.65179280 8.95576100 9.73819840 0.06728110 -0.04266066 0.12292735 +H 8.18453000 9.57239400 8.92986260 -0.09805852 0.04451304 -0.00742894 +H 11.13715280 8.08435320 6.56472860 0.01087224 0.02731967 -0.01353759 +H 11.41257440 8.05307060 8.33649980 0.00851766 0.01515869 0.00540862 +N 11.24624620 10.23589920 12.62578000 -0.17161964 0.70156976 -0.54044113 +O 9.56203980 8.75117220 7.67577540 0.09053280 0.06827119 -0.06446306 +O 11.33022560 10.76055520 8.63220340 0.20592829 -0.07336456 -0.05163626 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=0.1 energy=-147.4183405 stress="0.00033168841256380914 4.081792178901329e-05 -3.076070350807606e-05 4.081792178901329e-05 0.00027603013566580186 2.049337106392509e-07 -3.076070350807606e-05 2.049337106392509e-07 0.0001805874372673907" free_energy=-147.4183405 pbc="T T T" +C 8.58931460 9.77516180 12.41318120 -0.16541597 0.04914664 -0.00714089 +C 9.84623580 10.63535900 12.26588160 -0.07816343 0.00294005 0.03834473 +C 7.29386620 10.59131600 12.35063240 0.16376862 -0.49180313 -0.31196517 +C 11.89008320 10.25125320 8.49590300 0.15871494 0.25654180 -0.01386341 +C 11.45173700 8.82352680 8.70354980 -0.13055358 -0.17224229 0.10917342 +C 9.65474120 10.90056060 8.18404640 0.14695822 0.20854816 -0.11582947 +C 9.20727640 9.47145940 8.41423980 0.07728828 0.11013626 0.07097858 +H 8.59693780 9.01307280 11.61577240 -0.01527377 0.00011058 -0.02764037 +H 8.63739780 9.22354340 13.36505220 0.02212593 -0.05730469 0.08982975 +H 9.91635280 11.34445260 13.10508440 0.00584144 0.05746902 0.07309949 +H 9.74781060 11.25327180 11.36037200 -0.01356775 0.07306443 -0.10133964 +H 7.25476620 11.34107940 13.13287900 -0.01803644 0.37263792 0.40110586 +H 7.21302440 11.10871660 11.38791240 -0.01877296 0.13072290 -0.16516247 +H 6.40891280 9.94978520 12.44908400 -0.06885874 -0.04282834 0.04256638 +H 11.02050720 9.21515940 11.42838960 -0.02776131 -0.19606487 -0.24514779 +H 11.28259800 9.38751520 13.02423200 0.06317084 -0.12711635 0.29732222 +H 12.87192300 10.30279860 8.00573140 0.06911480 -0.05145272 -0.01705070 +H 11.95423520 10.77188180 9.46788320 0.01686554 0.01282168 0.14261182 +H 9.63010480 11.46746020 9.13524880 -0.00462152 -0.01445236 0.04763874 +H 8.99844900 11.40835060 7.45991900 0.02901915 -0.02567925 -0.00720190 +H 11.46623920 8.27649500 7.74543600 0.00400925 -0.07615146 -0.13197836 +H 12.11093100 8.30711660 9.41710280 -0.00765011 -0.01599711 0.02025231 +H 8.23836280 9.44242980 8.92166520 -0.20492195 -0.00461985 0.08768358 +H 9.12482220 8.94654280 7.45200680 -0.03730206 -0.13232351 -0.26157416 +N 11.10807600 9.90786800 12.16876800 0.10622559 0.22979488 -0.04284791 +O 10.12473080 8.77740240 9.25896800 0.23646029 -0.14747140 0.15253615 +O 10.98245420 10.94352720 7.63728040 -0.30866330 0.05157300 -0.12440078 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=0.1 energy=-147.31721617 stress="0.0002991612745919804 -3.838128655834147e-05 5.707038088868361e-05 -3.838128655834147e-05 0.00039787380599880495 -1.2232914739583248e-05 5.707038088868361e-05 -1.2232914739583248e-05 0.00025543902256896546" free_energy=-147.31721617 pbc="T T T" +C 8.77828820 9.88972200 12.74181360 -0.06895420 0.11587142 -0.00647863 +C 9.89837000 10.93879460 12.79443120 0.17270701 -0.45051443 0.25656744 +C 7.39221760 10.52142300 12.60356280 0.24934727 0.05061950 -0.00724359 +C 11.28689840 9.26647860 7.05263640 0.15999136 -0.04840159 0.13602729 +C 10.62630340 10.63442880 7.04894040 -0.17502104 -0.20949444 -0.22681096 +C 10.23580400 8.75629280 9.07959500 -0.49276474 0.06536564 0.14344527 +C 9.56964660 10.12979400 9.08263360 -0.04994922 -0.27612419 -0.31583616 +H 8.96351820 9.20925400 11.89697920 0.02116484 -0.06658382 -0.08675669 +H 8.81918160 9.26288760 13.64834740 0.03133721 -0.00100227 0.04324902 +H 9.75773220 11.55993740 13.69062900 0.00334398 0.10278258 0.09971465 +H 9.80512220 11.61401620 11.94213540 -0.02992850 0.22408588 -0.30322586 +H 7.18043200 11.19928440 13.43929900 -0.02848627 0.08802927 0.12089692 +H 7.31960720 11.11090300 11.68005940 -0.00605240 0.06949370 -0.10332271 +H 6.60322700 9.76931220 12.57818720 -0.21570023 -0.21481222 0.00079287 +H 11.48198140 9.91294740 11.96268360 0.06908829 -0.19458408 -0.31188668 +H 11.41069600 9.78067400 13.59062260 0.01154476 -0.08247805 0.09748459 +H 12.28627060 9.30783260 6.59306620 -0.00342252 -0.00186003 0.03389672 +H 10.66841040 8.53955020 6.49381260 -0.07597652 -0.01483202 -0.04552815 +H 9.55685580 8.01424620 8.60601680 0.00543979 0.05062072 0.00302715 +H 10.44399920 8.42505920 10.10438980 0.04310652 -0.05216180 0.14162672 +H 11.29064200 11.37298480 7.52155020 0.15945627 0.17873552 0.10621348 +H 10.39919000 10.95483240 6.01951680 0.04938428 0.01421442 0.03134166 +H 8.57634140 10.08611960 9.54502160 -0.09895068 0.00650644 0.04586791 +H 10.19589140 10.84609940 9.63610320 0.13742686 0.16768991 0.11577444 +N 11.27623160 10.42705680 12.81290640 -0.20436182 0.36066076 0.21510817 +O 9.37411720 10.59095280 7.73708120 -0.07554909 0.04516749 0.18108736 +O 11.47402200 8.79307720 8.39938240 0.41177880 0.07300570 -0.36503223 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=0.1 energy=-147.29764321 stress="0.00030627575863326445 1.5989816395653153e-05 -1.663012657536839e-05 1.5989816395653153e-05 0.00031695199730628855 1.2557292210364527e-07 -1.663012657536839e-05 1.2557292210364527e-07 0.00018335559649679294" free_energy=-147.29764321 pbc="T T T" +C 8.68448860 9.83538080 12.51217540 -0.28043027 -0.08503543 -0.00457249 +C 9.86105600 10.79441180 12.67657900 0.26859616 -0.41806679 -0.49020443 +C 7.34513580 10.56064360 12.34447860 0.21583018 -0.20235709 0.23604886 +C 10.66053740 8.59915240 8.94280140 0.20923437 0.19511451 -0.14126883 +C 11.38507780 9.90301100 9.25964060 -0.10982223 -0.19562440 0.20919061 +C 9.60471860 9.65582560 7.13285700 -0.04439537 -0.33805712 0.07315863 +C 10.31919340 10.94264600 7.46214740 0.07355945 0.25785816 -0.02117227 +H 8.85436040 9.17997360 11.64003400 0.06580208 0.02154238 -0.02509506 +H 8.63933940 9.16662800 13.38801780 0.00721698 -0.01493796 0.06555094 +H 9.67979080 11.45838740 13.51586840 -0.07896240 0.33475718 0.45003360 +H 9.91964540 11.44000360 11.78580140 0.00142378 0.10254662 -0.05239168 +H 7.15774020 11.23120480 13.19131920 -0.04559714 0.11527466 0.12861034 +H 7.33630640 11.16266280 11.43730260 0.00401208 0.22847686 -0.33200856 +H 6.50616000 9.86026680 12.28688520 -0.10638705 -0.12750261 -0.02483973 +H 11.38008140 9.51765360 12.12248740 0.06055136 -0.27447332 -0.35499104 +H 11.19569840 9.64263540 13.73424980 0.01592808 -0.03912902 0.06302699 +H 10.43991320 8.03313280 9.85143260 -0.03077895 -0.11204608 0.23437583 +H 11.29225700 7.97747820 8.27995080 0.05588932 -0.05756370 -0.04902080 +H 10.19282220 9.07716420 6.39558260 0.05621866 -0.03057428 -0.05423537 +H 8.61002480 9.84403020 6.71621340 -0.17078889 0.04441862 -0.03911852 +H 10.78884540 10.47944620 9.99469600 -0.00150710 0.04015847 -0.01175230 +H 12.37682920 9.70834440 9.69192360 0.07246714 0.02279862 -0.03826039 +H 10.53692880 11.52559880 6.55495220 -0.02411708 -0.01014531 -0.03448203 +H 9.69422620 11.55820700 8.13758260 -0.06223198 0.04216374 0.04345093 +N 11.18254580 10.17871280 12.86398760 -0.14164858 0.37232354 0.38448435 +O 11.57779600 10.68038140 8.08268640 0.19745489 0.01717696 -0.05699571 +O 9.40862860 8.85958580 8.31466680 -0.20751749 0.11090280 -0.15752187 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=0.1 energy=-147.34053834 stress="0.00023984684023670407 5.902756211283245e-05 5.3084003908091483e-05 5.902756211283245e-05 0.00027816475051138136 1.7275142852964544e-05 5.3084003908091483e-05 1.7275142852964544e-05 0.0003277005126549903" free_energy=-147.34053834 pbc="T T T" +C 8.68327540 9.93353120 12.75629380 0.31395264 -0.03616796 0.14059058 +C 9.87556780 10.90559560 12.68367420 -0.36312952 -0.01188103 0.09961578 +C 7.34096460 10.61684860 12.55482980 0.00212841 -0.15509385 -0.08649917 +C 10.94361020 10.46595620 7.08167200 -0.10395298 0.05491004 0.20963257 +C 11.22708100 10.80644680 8.53909180 -0.22289280 -0.01321210 -0.20466576 +C 9.74187420 8.56507400 7.74396700 0.00606269 0.17526986 0.14479906 +C 10.01532840 8.89706280 9.20393220 0.01414674 0.18818819 -0.24633989 +H 8.83231960 9.15748500 11.99236500 -0.02290050 -0.09657119 -0.12720762 +H 8.71108980 9.40478180 13.72592360 -0.02516396 0.00970926 0.02559616 +H 9.82460540 11.59715180 13.53926820 0.00200907 0.06850820 0.09021396 +H 9.76639920 11.51907080 11.78341400 -0.01405639 0.13838265 -0.19683980 +H 7.17941760 11.40563760 13.29186320 -0.05675986 0.22358439 0.22619695 +H 7.29220700 11.07712920 11.56228120 -0.02566337 0.10576442 -0.18059894 +H 6.50750160 9.90848560 12.63339940 -0.09580097 -0.06415686 0.02672907 +H 11.31993740 9.79463440 11.76895300 -0.01010917 0.05742338 0.03478126 +H 11.32837060 9.63911620 13.40177440 0.00212739 0.00676797 0.06081259 +H 11.77271620 10.77602340 6.44176000 0.20048323 0.04208342 -0.15914500 +H 10.02534920 10.98863560 6.75211600 -0.07582648 0.02715624 -0.02017922 +H 8.77778540 9.01436200 7.44033380 -0.09237174 0.02530682 -0.03524233 +H 9.69645180 7.48285400 7.59049060 -0.00779903 -0.19535391 -0.03581109 +H 12.18903120 10.37314360 8.84394580 0.28811301 -0.12774092 0.08030824 +H 11.26016060 11.89170160 8.69337320 0.01030205 0.10909298 0.00991751 +H 9.17559660 8.59690340 9.83953320 -0.12367401 -0.02184192 0.08997427 +H 10.92461080 8.37281120 9.53784140 0.19488265 -0.13560015 0.07636453 +N 11.20321840 10.31591260 12.64438160 0.28211789 -0.20430696 -0.09254831 +O 10.18436440 10.31129320 9.38294400 -0.17391861 -0.11098013 0.14458126 +O 10.78938820 9.05639140 6.90697000 0.09769362 -0.05924083 -0.07503667 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=0.1 energy=-147.29490956 stress="0.00035589236080307184 -2.316964279597607e-05 1.1526638049916549e-05 -2.316964279597607e-05 0.00024797503274115934 2.123298365383313e-05 1.1526638049916549e-05 2.123298365383313e-05 0.00013370648854745792" free_energy=-147.29490956 pbc="T T T" +C 8.75716500 9.89786480 12.78632620 -0.18323788 0.23369460 -0.10890498 +C 9.89294740 10.91095460 12.91255980 0.12019543 0.10929850 -0.07540445 +C 7.39926000 10.56036080 12.53386360 0.20171459 -0.33886281 -0.19845094 +C 11.08381360 9.22704220 9.17230040 -0.33479648 -0.17068206 -0.16346522 +C 9.74031920 9.94519780 9.21056800 0.20319725 -0.10743680 -0.02111483 +C 11.12802600 9.45100500 6.84120360 0.07264431 0.24495406 -0.14444744 +C 9.79047260 10.16129840 6.87753280 -0.18137207 0.11145075 0.09339787 +H 8.99125080 9.20186320 11.97083900 0.01585481 -0.13436539 -0.17370666 +H 8.71808780 9.29095240 13.69554880 -0.01323799 -0.17938315 0.27498532 +H 9.74259340 11.52367560 13.81076140 -0.07572632 0.09964497 0.17072706 +H 9.85653580 11.62355880 12.07169000 -0.04779998 0.02050932 -0.06883057 +H 7.14744700 11.26926500 13.32124100 -0.07901125 0.24318898 0.28759157 +H 7.40467740 11.10622540 11.58185380 0.00294157 0.09373570 -0.10401300 +H 6.59492600 9.81637960 12.47876580 -0.07578022 -0.05317967 0.01849985 +H 11.47564860 9.87490440 12.10498840 0.00688131 -0.00536025 -0.05105813 +H 11.34787640 9.69983340 13.71986740 0.00378628 -0.07077413 0.15721862 +H 11.14359460 8.46239220 9.95835960 -0.00217747 -0.06730008 0.05867811 +H 11.89632140 9.95041340 9.31205600 0.28532133 0.25137806 0.03417314 +H 11.94489300 10.20036660 6.87858660 0.02955497 0.01267777 0.00600546 +H 11.23181660 8.86551780 5.92075580 0.02268277 -0.09761501 -0.12480746 +H 8.92462120 9.20367120 9.18571700 -0.15942922 -0.14656699 -0.02348152 +H 9.64461280 10.53906800 10.12094720 -0.02520999 0.15277574 0.20377697 +H 9.71337040 10.92272600 6.09032100 0.04180430 0.03500286 -0.07224884 +H 8.97082480 9.42953800 6.74405760 -0.03858560 -0.07183110 -0.01481633 +N 11.25281220 10.38067720 12.96579060 0.14846409 -0.02552301 -0.05902830 +O 9.61069680 10.85404560 8.12173960 0.02679930 0.05988220 -0.17899203 +O 11.25249320 8.53991840 7.92476260 0.03452214 -0.19931303 0.27771669 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=0.1 energy=-147.33044074 stress="0.0003112327339734953 9.687346450137391e-06 7.130942900849e-05 9.687346450137391e-06 0.00024328609901033953 -5.648347306104942e-06 7.130942900849e-05 -5.648347306104942e-06 0.0002671874027135973" free_energy=-147.33044074 pbc="T T T" +C 8.77451000 9.87114380 12.40159000 -0.18492556 0.04134725 -0.10365116 +C 9.88228580 10.90741260 12.59650720 -0.11472601 0.00697317 -0.13214478 +C 7.38140440 10.50063580 12.35043540 0.21257408 -0.02619403 -0.07673938 +C 11.04126820 8.60656520 8.92216860 -0.01278043 0.07894958 0.00536372 +C 9.91448220 8.47742080 7.91492640 0.11683165 -0.00358137 -0.05458980 +C 10.95492640 10.95460380 8.70732920 0.10362457 -0.33387585 -0.55740792 +C 9.83013240 10.81117380 7.68828500 0.19643253 -0.30187382 0.19997579 +H 8.95532600 9.31238020 11.47101480 0.05190011 -0.04545821 -0.11707202 +H 8.82342720 9.13406700 13.21420980 0.02643344 -0.12191332 0.16108735 +H 9.70056780 11.44654940 13.53454880 -0.03189051 0.12478839 0.20139314 +H 9.80602360 11.66783200 11.80173420 -0.00228217 0.05552698 -0.04908315 +H 7.17532140 11.07393140 13.25787480 -0.05618378 0.14422106 0.24231246 +H 7.29369260 11.18948580 11.50095460 -0.00755032 0.08181019 -0.11517026 +H 6.59368620 9.74992280 12.24822440 -0.12911854 -0.17021906 -0.03174717 +H 11.51358040 9.99232800 11.72702000 -0.00073876 0.00426742 -0.07257522 +H 11.37819340 9.70368820 13.33063900 -0.00193638 -0.06940925 0.11304549 +H 11.74458120 7.77215060 8.84586120 0.10718555 -0.18735599 -0.03883130 +H 10.62335100 8.62108260 9.94363740 -0.10022000 -0.01194570 0.16342684 +H 10.53221500 11.10157320 9.70313160 -0.17910783 0.05017128 0.44358693 +H 11.59762300 11.80338360 8.45882500 0.13371789 0.17277376 -0.01086860 +H 10.33701540 8.35186860 6.89895560 0.01602532 -0.00169777 -0.06696648 +H 9.28338780 7.61209160 8.14444720 -0.10459548 -0.12760748 0.03345601 +H 9.13787540 11.65361520 7.74902980 -0.18642330 0.17833348 0.01912518 +H 10.25014520 10.75969740 6.66786460 0.05839991 0.01771588 -0.10619578 +N 11.25431140 10.42289480 12.61729360 0.24401338 -0.01409496 -0.03497979 +O 9.06683060 9.62404080 7.95114900 -0.12081196 0.18934025 -0.00564248 +O 11.80585420 9.79170760 8.69720780 -0.03384741 0.26900812 -0.00910761 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=0.1 energy=-147.41357214 stress="0.0004108319528912702 -1.1845098570046491e-05 -4.734965484774099e-05 -1.1845098570046491e-05 0.0002806394214986663 -2.9969685849007243e-05 -4.734965484774099e-05 -2.9969685849007243e-05 0.00019341141667968598" free_energy=-147.41357214 pbc="T T T" +C 8.49873680 9.74854340 12.61523040 0.25372685 0.07561266 0.01146235 +C 9.68499940 10.72334080 12.53765340 -0.01270742 -0.18048728 0.03376028 +C 7.15835560 10.45714760 12.73701360 -0.05639813 -0.25069992 0.01854343 +C 9.44117860 9.15502760 8.25446280 0.34782022 0.14189187 -0.16357912 +C 10.65503580 8.66663520 7.47243660 -0.14001006 -0.02440700 0.18813934 +C 10.67041320 11.04399200 8.95006240 -0.05666457 -0.13745246 -0.04030382 +C 11.87223000 10.54383520 8.16920120 -0.04318747 -0.01410887 0.11277855 +H 8.51756440 9.13068520 11.70849720 -0.02587054 -0.09888527 -0.16968826 +H 8.65331580 9.06149320 13.46134160 -0.00078759 -0.05997934 0.11147168 +H 9.75247140 11.29936000 13.47371900 0.02040836 0.04992115 0.06416415 +H 9.47879760 11.45386740 11.74253060 -0.02095173 0.09776532 -0.10417892 +H 7.11833880 11.08109420 13.63247400 -0.02102066 0.17947880 0.25589665 +H 6.98316140 11.10502560 11.87514100 -0.05693580 0.17783784 -0.23092135 +H 6.32361480 9.74379780 12.79253660 -0.02416091 -0.01692205 0.00191639 +H 10.93416360 9.54625120 11.43389180 -0.02420270 -0.12685598 -0.18505412 +H 11.27369520 9.51451120 13.03885700 0.02596377 -0.05458507 0.06015577 +H 8.86210900 8.32161700 8.65226520 -0.16627496 -0.27136150 0.11126217 +H 8.79831620 9.75988540 7.59575380 -0.15245154 0.10680760 -0.14490988 +H 10.06819820 11.72963080 8.32773640 -0.05003614 0.05705341 -0.07766474 +H 10.98730780 11.56359820 9.86093460 0.03455316 0.04847621 0.13320735 +H 11.24796660 7.98172000 8.10919760 0.07060214 -0.03596745 0.04219815 +H 10.34300240 8.12545260 6.57247780 -0.01118855 -0.04435611 -0.16227577 +H 12.46070360 11.37964760 7.77204740 0.05867179 0.08995443 -0.03348282 +H 12.51581240 9.93617140 8.83444540 0.05082847 -0.02267710 0.04471379 +N 10.99987000 10.12779220 12.26922360 -0.07023596 0.21058495 0.14869639 +O 11.46374360 9.76223440 7.04698860 -0.02204854 -0.03652558 -0.20029527 +O 9.84883320 9.94051700 9.37469380 0.09255850 0.13988673 0.17398762 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=0.1 energy=-149.03661829 stress="0.00019446980810668938 6.542493420460727e-06 3.8702156300994e-05 6.542493420460727e-06 0.00026533548454085645 -1.2049483027882665e-05 3.8702156300994e-05 -1.2049483027882665e-05 0.00027284791472098857" free_energy=-149.03661829 pbc="T T T" +C 7.83269740 7.43068260 9.54703100 0.03242810 0.01275792 -0.08163227 +C 9.02912400 8.36110920 9.31913000 0.06190295 -0.27632473 0.36915743 +C 6.51488640 8.19001520 9.62812260 0.00021833 0.08703784 -0.03397334 +C 11.40696280 11.89833380 10.55335160 0.08134366 -0.02838914 0.08416433 +C 11.21382360 10.65722380 11.42314560 0.15332233 -0.03224013 0.10755884 +C 10.58658020 11.85620860 9.27176600 0.64992507 0.07438929 -0.24087976 +C 12.08693260 10.65806600 12.68102000 -0.07857806 -0.20224630 -0.31887171 +H 7.79265860 6.68629620 8.73490460 0.00294678 -0.04559565 -0.05293019 +H 7.99193820 6.86123740 10.47630540 0.04279697 -0.03989113 0.08375607 +H 9.03710160 9.12317820 10.11345460 -0.00908547 0.08299435 0.04622806 +H 8.90094480 8.90441260 8.38067480 -0.04287825 0.17131740 -0.31058702 +H 6.52270400 8.90929020 10.45591400 0.02465257 0.11089140 0.12849817 +H 6.31949480 8.75835120 8.70938840 0.00411279 0.05142692 -0.12052446 +H 5.66280680 7.52458640 9.78659420 -0.15964188 -0.17831900 0.02545747 +H 10.42042420 7.05999880 8.53349080 -0.00416159 0.01417506 -0.00974380 +H 10.51082500 7.20010940 10.15964920 -0.02353566 -0.00036906 0.06030927 +H 11.14251680 12.80316280 11.12145220 -0.02790235 0.09587837 0.03578084 +H 12.48113380 11.99284680 10.30120540 -0.03918977 0.00387374 -0.05276119 +H 11.42453740 9.75903040 10.82330200 0.03280435 -0.07879894 -0.05912344 +H 10.15831680 10.58358700 11.71581340 -0.21356389 0.00138513 0.05829688 +H 10.85816940 10.95313120 8.68995820 -0.05757657 -0.00224365 0.00800909 +H 9.52537700 11.79557960 9.49828780 -0.45340791 0.00572080 0.07784502 +H 13.14831820 10.70367100 12.41384740 0.19595631 0.01442920 -0.03157661 +H 11.86916720 11.51639160 13.31484240 -0.08135882 0.31198273 0.23147411 +H 11.93737860 9.75088340 13.27930340 -0.03947660 -0.08929274 0.05420505 +H 11.67742760 13.13052240 8.23765840 0.30840681 -0.01335987 -0.05243853 +N 10.35374060 7.73427020 9.30143200 0.05609268 0.00382208 -0.11244802 +O 10.74228540 13.04018040 8.46737760 -0.41655286 -0.05501188 0.10674970 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=0.1 energy=-149.00187485 stress="0.00024967547572892407 -1.2179225278082401e-05 -3.930184049780887e-05 -1.2179225278082401e-05 0.00019358816997662185 -6.211780817916677e-05 -3.930184049780887e-05 -6.211780817916677e-05 0.00014871405368593432" free_energy=-149.00187485 pbc="T T T" +C 7.65653220 7.14148560 9.47874720 -0.13443689 0.47124333 -0.38463994 +C 8.82230800 8.11091220 9.21813760 0.09207409 -0.71432328 -0.37420772 +C 6.30505360 7.86657280 9.51287140 0.39140380 0.11744693 0.01384862 +C 11.58108640 11.97571220 10.76950940 -0.01912385 0.16305259 -0.12383671 +C 10.55769860 10.85212340 10.92635940 -0.05549588 0.25624417 -0.51527026 +C 11.56358140 12.60639420 9.37541440 -0.17477414 -0.34166990 0.12504680 +C 10.54835800 10.22855600 12.29960960 -0.13762501 -0.15212150 0.38978885 +H 7.64468480 6.36989160 8.69664000 0.02848397 -0.12876513 -0.10592647 +H 7.82830020 6.62645320 10.42290700 0.06898730 -0.21800000 0.41532356 +H 8.79169160 8.90378960 9.95819580 0.02965547 0.39190557 0.38542498 +H 8.68085400 8.59585960 8.24166640 -0.05664251 0.08516247 -0.10033418 +H 6.29732860 8.62474160 10.30812360 -0.03647028 0.05744461 0.08762246 +H 6.10889400 8.39209420 8.56828400 -0.01009322 -0.00228391 -0.09976397 +H 5.47897240 7.18160840 9.69586860 -0.26406179 -0.22337211 0.05093733 +H 10.26582940 6.81890180 8.51091300 0.01705742 -0.51027509 -0.52556643 +H 10.35530060 7.07191960 10.12011120 0.02590992 -0.00467069 -0.04700759 +H 11.40559680 12.76574180 11.51348500 -0.04282570 0.09530405 0.11201371 +H 12.58759240 11.58201060 10.96967380 0.21160284 -0.09917032 0.04183515 +H 10.76097200 10.08024100 10.16659980 0.01082704 -0.06474742 -0.02505068 +H 9.55522920 11.25391200 10.68745680 0.00656915 -0.01975303 0.03197285 +H 11.72278820 11.81767160 8.61625520 0.04546274 -0.03997686 -0.07480885 +H 10.57408100 13.03741320 9.17939520 -0.13584566 0.09112738 -0.03302257 +H 11.51696860 9.78256820 12.54691840 0.22184966 -0.07938771 0.02428424 +H 10.32312320 10.96635320 13.08251640 -0.02068757 0.08163670 0.04891902 +H 9.79637620 9.43065920 12.38305340 -0.05804728 -0.04699631 -0.02368264 +H 13.37666080 13.33711800 9.35869460 0.29083885 -0.09268800 0.04507535 +N 10.17397900 7.52672300 9.21994720 -0.18771178 0.66190137 0.69292620 +O 12.48476760 13.67878660 9.20431580 -0.10688071 0.26573210 -0.03190111 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=0.1 energy=-149.31255493 stress="0.00023074232590874165 8.575034625795483e-06 -8.713146739733028e-06 8.575034625795483e-06 0.00018099399044732337 1.73617500335953e-05 -8.713146739733028e-06 1.73617500335953e-05 0.00021781582346754464" free_energy=-149.31255493 pbc="T T T" +C 8.05137440 7.41734940 9.75942000 0.13553121 0.01707743 -0.03405717 +C 9.19682460 8.42915340 9.63624620 -0.18077091 -0.15092660 0.27505091 +C 6.67796140 8.07934540 9.77288880 0.28049928 0.21434946 -0.09316186 +C 11.25183280 11.54889760 10.53340440 -0.16727018 0.13604297 -0.15103733 +C 10.13863140 12.59543740 10.64551820 0.09658549 -0.27757614 0.18644980 +C 11.51279360 11.12409640 9.08869780 0.03098301 0.06077609 0.04997354 +C 9.94695760 13.11601620 12.06264580 -0.06206582 0.03157136 0.21308912 +H 8.12063000 6.70566120 8.92169900 -0.01282636 -0.06391484 -0.08703594 +H 8.19513740 6.82359980 10.67417580 0.01446554 -0.06525272 0.12797677 +H 9.14896820 9.14122300 10.47510040 -0.02061494 0.05963209 0.03750290 +H 9.06038160 9.02115560 8.72866080 -0.05073865 0.18350178 -0.28595841 +H 6.58370280 8.76739820 10.62062200 -0.04022215 0.09322754 0.15435887 +H 6.52194220 8.67033400 8.86000760 -0.04877164 0.02830401 -0.08865699 +H 5.87555900 7.34808680 9.84133660 -0.26705510 -0.24427082 0.02479439 +H 10.64457100 7.18983200 8.85705300 -0.00318475 -0.05999632 -0.13161649 +H 10.76218540 7.37668000 10.47157540 -0.00464268 -0.04054505 0.15615253 +H 12.18393380 11.92939160 10.97154900 0.14284838 0.06043552 0.06733163 +H 10.98053180 10.65738540 11.11664120 -0.05885896 -0.12466595 0.10486638 +H 9.19727200 12.15058640 10.29161880 -0.13023235 -0.05760858 -0.09117856 +H 10.34946620 13.43151580 9.97090140 0.07489329 0.22881156 -0.17852871 +H 10.54999980 10.92868760 8.58544920 -0.21233608 -0.00706985 -0.07479861 +H 11.98696620 11.94875160 8.53776280 0.05503981 0.12978696 -0.05292529 +H 9.73635820 12.29977320 12.77435880 -0.00080261 -0.01241065 -0.06840744 +H 10.84816060 13.62886820 12.42449720 0.10398543 0.04291275 0.01962520 +H 9.11492780 13.83130500 12.13140260 -0.04471884 0.03062039 -0.02328591 +H 11.84527820 9.20769780 9.23579540 -0.06112324 -0.02761236 0.02381050 +N 10.55203860 7.87706120 9.60715920 0.19673952 -0.01180206 -0.05411363 +O 12.37244300 10.00675260 8.97082240 0.23466426 -0.17339793 -0.02622021 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=0.1 energy=-149.01912515 stress="0.0002918543835488727 3.144281931591646e-05 -1.763502826916297e-05 3.144281931591646e-05 0.00018421311743559802 2.0364221757092317e-05 -1.763502826916297e-05 2.0364221757092317e-05 0.00017623447148979894" free_energy=-149.01912515 pbc="T T T" +C 7.85584620 7.32469020 9.54168120 -0.06798102 0.02619297 -0.03052677 +C 9.07633040 8.24656200 9.46875220 -0.05175827 -0.35557492 0.32409633 +C 6.54337860 8.10208060 9.56458780 -0.04345786 0.00382790 -0.07259093 +C 11.47207040 11.99675760 10.57019780 -0.43451325 -0.06800629 -0.48988975 +C 11.97176560 11.11440400 9.41750860 0.02297006 0.06116930 0.35082681 +C 10.00340080 11.74166740 10.91236160 0.24860689 0.08343930 -0.24039143 +C 13.45307020 11.30946180 9.13731500 0.24883206 0.03180956 0.03702161 +H 7.86926080 6.63324260 8.68439980 0.01671258 -0.05860185 -0.08185945 +H 7.92982180 6.69476400 10.44316200 0.04534803 -0.02196999 0.06716048 +H 9.02968960 8.95117400 10.30772900 -0.02708935 0.16510573 0.13964603 +H 9.02607020 8.85177820 8.56319540 -0.01910352 0.23430716 -0.35086751 +H 6.49613120 8.77584760 10.42862200 0.01458396 0.09587198 0.12872661 +H 6.42961060 8.72191640 8.66326420 0.00250365 0.02559624 -0.06022732 +H 5.67145880 7.43845580 9.61997000 -0.05463088 -0.07585665 -0.00881225 +H 10.50180640 6.96186740 8.72207540 -0.00817460 0.03384671 -0.00740910 +H 10.48748980 7.03575000 10.35251500 -0.02516879 -0.06100789 0.16859557 +H 12.07646100 11.84293780 11.46123700 0.27644185 -0.08669846 0.39332707 +H 11.58774400 13.05498340 10.28687740 0.04251467 0.16553676 -0.02067184 +H 11.39356200 11.33592360 8.51337500 -0.15778760 0.06877366 -0.19734121 +H 11.77582800 10.05785940 9.64909260 -0.04197011 -0.14879067 0.02117724 +H 9.38512360 11.79672040 9.99515280 -0.01774460 0.03157090 -0.04956627 +H 9.89153340 10.73075480 11.30838620 -0.04907142 -0.28072133 0.13099010 +H 13.68989500 12.35754860 8.90176380 -0.02222804 0.07971684 -0.01490934 +H 14.07134640 11.02798020 10.00559220 -0.05131077 -0.00074405 0.01098767 +H 13.79166780 10.70197400 8.28986360 0.01532580 -0.09466135 -0.10821153 +H 9.57978360 13.51884060 11.61751500 0.01454660 0.13695966 -0.03299846 +N 10.38620540 7.60384560 9.51183120 0.21792601 -0.01957896 -0.21417769 +O 9.49023400 12.60260720 11.92576920 -0.09432208 0.02848775 0.20789536 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=0.1 energy=-149.04093213 stress="0.00026876060005481264 -3.00303470762017e-05 -1.4565591394254354e-05 -3.00303470762017e-05 0.00016886560226107129 -1.0026179256054214e-05 -1.4565591394254354e-05 -1.0026179256054214e-05 0.00022446994627872178" free_energy=-149.04093213 pbc="T T T" +C 7.84048180 7.50431320 9.60550080 -0.38780785 -0.00557064 0.05026528 +C 9.03797180 8.43386660 9.48501020 0.32567259 0.02637174 0.05747606 +C 6.49940900 8.24875180 9.62290200 0.58399761 0.35082612 -0.15366972 +C 11.14633420 11.85631820 10.17635180 0.00051046 -0.06045329 0.14393066 +C 12.31516640 11.02265880 9.66259600 0.13815245 0.04553372 -0.14828113 +C 10.68251360 11.42554760 11.56489860 0.16886296 0.32280763 -0.10337175 +C 12.82041280 11.48837300 8.29488240 -0.10084882 -0.21076883 0.14825075 +H 7.85301700 6.78513160 8.77721620 0.02446479 -0.14323711 -0.19537279 +H 7.93839040 6.90828940 10.52267620 0.04350275 -0.09647010 0.17775367 +H 9.00780760 9.17009340 10.30287700 -0.01953236 0.07906120 0.09042269 +H 8.96131500 9.01799280 8.55588020 0.01053218 0.05388022 -0.11081575 +H 6.45827420 8.94880100 10.46747960 -0.03017451 0.07818563 0.10664498 +H 6.37056060 8.84174240 8.70332460 -0.02484942 -0.00798809 -0.01136133 +H 5.65461640 7.57737000 9.70664820 -0.39633079 -0.37780202 0.03879798 +H 10.45717960 7.14731520 8.73500400 0.04278358 -0.06646753 -0.05907575 +H 10.48922540 7.27199420 10.35725280 0.07729014 -0.38803241 0.62653798 +H 11.41123980 12.92488900 10.20103980 0.01874031 0.07303469 0.02713619 +H 10.30240220 11.76151460 9.47490020 -0.13819905 -0.02035172 -0.11196182 +H 12.00873800 9.96895960 9.60394300 -0.05151886 -0.13832165 -0.00965474 +H 13.14196980 11.06524160 10.38938300 0.06931108 0.02142972 0.07133216 +H 10.45854880 10.35028900 11.57118780 -0.05144724 -0.28184187 -0.00300662 +H 11.48287200 11.59953420 12.29883020 0.06593326 -0.03749182 0.03895867 +H 12.01799000 11.44923440 7.54840160 -0.11903287 -0.01357730 -0.11850359 +H 13.18246080 12.51776860 8.33321800 0.09448429 0.29719995 0.01616909 +H 13.64165620 10.86006080 7.92992460 0.08750744 -0.08256539 -0.02237821 +H 8.84010260 12.09677820 11.41172060 0.09611301 0.00607417 0.06832679 +N 10.36873400 7.80494400 9.51176460 -0.25643310 0.50498490 -0.61899558 +O 9.57253280 12.18408320 12.05162480 -0.27168401 0.07155005 0.00444579 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=0.1 energy=-149.05683707 stress="0.0002684791329592718 5.459565996932565e-05 -8.431617229100938e-05 5.459565996932565e-05 0.00020950557862490566 1.58371865314888e-05 -8.431617229100938e-05 1.58371865314888e-05 0.00015823471439335585" free_energy=-149.05683707 pbc="T T T" +C 7.98243280 7.44997100 9.57296920 0.23278348 0.09951901 -0.03143586 +C 9.09718380 8.49510460 9.40807540 -0.08923281 -0.20055978 0.07875616 +C 6.59368640 8.07173840 9.63326320 0.05427650 -0.20229902 0.26214528 +C 11.38814300 11.45014600 10.35937500 0.02533913 0.07850046 -0.00144498 +C 11.13481080 12.59494680 9.37125380 0.18406202 -0.25554883 -0.10812190 +C 10.33207560 11.38142940 11.45665880 0.06460632 0.05483238 -0.08559501 +C 12.23894060 12.73081700 8.31743820 0.04677352 -0.40817181 0.58423749 +H 8.04454680 6.73350920 8.74238620 -0.01887624 -0.12387948 -0.16446535 +H 8.18145080 6.87260620 10.48582440 0.00109982 -0.09010886 0.17305188 +H 9.04039920 9.19777040 10.24479760 0.00205690 0.16456204 0.18318482 +H 8.90337060 9.07935400 8.49983580 0.00015913 0.11807194 -0.22088814 +H 6.51353120 8.76335400 10.48049620 -0.02095269 0.11383396 0.11843933 +H 6.36868560 8.63252460 8.72785420 -0.08045561 0.21348654 -0.35411047 +H 5.81390480 7.30952040 9.75688240 -0.06516277 -0.05806807 -0.00131963 +H 10.55784800 7.26831700 8.64500220 0.05054832 -0.10319056 -0.08194767 +H 10.72854420 7.58062080 10.24313660 0.09768894 -0.15763896 0.34824297 +H 11.40929240 10.48511360 9.82791040 -0.00702816 -0.04105668 -0.03969307 +H 12.38432100 11.58313100 10.82232260 0.01062529 -0.00552910 0.01551911 +H 11.02495720 13.54053560 9.91526620 -0.01617168 0.21245428 0.12597427 +H 10.17479140 12.41572580 8.86817980 -0.16872722 -0.00648769 -0.06833069 +H 10.35816000 12.30305620 12.06741140 0.00595006 0.05085053 0.07592858 +H 9.32913000 11.32920240 11.00636080 -0.05353649 -0.04921308 0.00874454 +H 13.20216280 12.96037220 8.79463800 0.07589576 0.04653205 0.01581578 +H 12.36945180 11.79072160 7.76926100 -0.00833617 -0.12990157 -0.10751039 +H 12.02219300 13.51271420 7.60384640 -0.13150040 0.46265343 -0.41077521 +H 11.33961000 10.18158820 12.63116300 0.61577143 -0.01660852 0.23324188 +N 10.47381020 7.99737340 9.35450260 -0.15647961 0.23805653 -0.31220362 +O 10.44254100 10.21816420 12.28958460 -0.65117677 -0.00509114 -0.23544012 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=0.1 energy=-148.96524602 stress="0.00025910206441080036 -1.5841699142586814e-05 -1.9149224624611374e-05 -1.5841699142586814e-05 0.00027576456569400467 7.911543481186717e-06 -1.9149224624611374e-05 7.911543481186717e-06 0.00012437603783064765" free_energy=-148.96524602 pbc="T T T" +C 7.36880860 7.06579240 9.67376280 -0.20201188 0.02742088 -0.05620718 +C 8.69443700 7.80341180 9.58382100 0.39834701 -0.13844562 -0.00807880 +C 6.17551020 8.02335180 9.69356760 0.02114824 -0.32639792 0.16559003 +C 11.83856020 12.07890000 9.93159820 0.02871206 -0.11334615 0.70656275 +C 11.69693860 13.13138900 11.04057980 -0.11444137 -0.20288013 -0.09122203 +C 11.09906380 10.78744660 10.24573620 -0.00128992 0.13822150 0.02851046 +C 12.46623520 14.41066560 10.74398120 -0.09469959 0.01859266 0.13662257 +H 7.29345200 6.37752060 8.82049160 -0.00617828 -0.07924681 -0.09022540 +H 7.37326420 6.43556140 10.57319500 -0.02552152 -0.07621766 0.13001941 +H 8.77224040 8.50841900 10.42385620 -0.02755447 0.14837424 0.18955587 +H 8.70153560 8.42637420 8.67939320 -0.00341771 0.07365838 -0.15598978 +H 6.22160700 8.68989900 10.56216080 0.01025977 0.14379963 0.13709137 +H 6.15044940 8.64766040 8.79690160 -0.01579863 0.14501085 -0.22527165 +H 5.22322040 7.47630640 9.75385240 0.00523839 0.00470042 -0.03329683 +H 10.46570160 7.00904920 8.75460020 0.10190014 -0.00174472 -0.11025240 +H 10.39162500 6.85695400 10.40860040 0.28572963 0.00918434 0.48180106 +H 11.47539580 12.47534560 8.98771220 -0.17937612 0.18922149 -0.46057420 +H 12.89922460 11.83840300 9.79205300 0.20922371 -0.04505992 -0.06955585 +H 12.04281780 12.70353960 11.99686600 0.02150949 -0.02282546 0.01767870 +H 10.62806840 13.36341620 11.18394800 -0.03829018 0.02806846 0.01165043 +H 11.44751900 10.37543060 11.21235300 0.03557840 0.02190594 0.05463959 +H 10.01443460 10.98812320 10.34476480 -0.06448636 0.01514413 0.01257990 +H 13.53479180 14.21096740 10.63355540 0.27486293 -0.05562010 -0.02477222 +H 12.12287780 14.87123680 9.81389960 -0.08863376 0.11434026 -0.22200110 +H 12.34745100 15.15075420 11.54566760 -0.01400033 0.05900229 0.06645191 +H 10.93958680 9.01044440 9.41602120 -0.08351358 -0.17829313 0.05013093 +N 9.85870240 6.89680520 9.55833560 -0.56411277 0.09518527 -0.43330815 +O 11.34705420 9.86359960 9.18729800 0.13081672 0.00824688 -0.20812936 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=0.1 energy=-149.00593001 stress="0.0003301240968900799 -3.036604040302821e-05 -2.0315737714202452e-06 -3.036604040302821e-05 0.000260344268281561 6.091971305339872e-05 -2.0315737714202452e-06 6.091971305339872e-05 6.877463356379542e-05" free_energy=-149.00593001 pbc="T T T" +C 7.56849580 7.31955180 9.63817040 0.06721617 0.01114270 -0.02884060 +C 8.87429740 8.10671740 9.50119080 0.10134080 -0.04048653 0.03763132 +C 6.34747880 8.22643960 9.69894600 -0.14604978 0.03437463 0.22322582 +C 11.67186840 11.95515240 10.28335560 -0.19124354 -0.00992206 0.11192518 +C 11.74798820 10.43374320 10.31279820 0.15734302 -0.12673537 -0.04900228 +C 10.29975460 12.47653440 10.69954540 0.17887513 0.18888992 -0.04094180 +C 13.11391440 9.87668600 9.90103140 -0.29596991 -0.06445716 0.41000095 +H 7.47999600 6.62645420 8.78673360 -0.00612228 -0.07424600 -0.06772489 +H 7.62096620 6.69360880 10.54258420 0.00810065 -0.06110276 0.08042577 +H 8.96891500 8.80568860 10.34906820 -0.01032332 0.01966963 0.04124375 +H 8.82491940 8.73892460 8.60023400 -0.01802687 0.04687349 -0.07558946 +H 6.40319980 8.91777200 10.55567280 0.01892502 -0.01910602 0.00448201 +H 6.26004440 8.84042200 8.79737060 -0.00057176 0.11690656 -0.20903846 +H 5.41253280 7.65717920 9.80010440 -0.00259266 -0.03938648 0.00144371 +H 10.08581480 6.68882360 8.63525920 -0.00131926 -0.12830826 -0.15978880 +H 10.22295860 6.75139940 10.26137140 0.01565747 -0.08709920 0.13264117 +H 12.43481980 12.39499680 10.93770380 0.13312497 0.07441822 0.13634241 +H 11.89470200 12.30946080 9.26844300 0.04839565 0.08218591 -0.25939582 +H 10.98357040 10.00905240 9.64853080 -0.08568769 -0.03067002 -0.08150135 +H 11.49330460 10.07389780 11.32308020 0.00745335 -0.02794928 0.07537435 +H 9.51831320 12.01341360 10.07507420 -0.13967358 -0.07467270 -0.11264801 +H 10.08954100 12.19862220 11.74095580 -0.02753185 0.00338785 0.10133436 +H 13.39926220 10.22694260 8.91188600 0.11075650 0.14206965 -0.40756427 +H 13.89549940 10.18367520 10.60594500 0.13406379 0.06708132 0.08407145 +H 13.08961680 8.78090400 9.87828600 -0.00052574 -0.10867910 -0.02277856 +H 10.38671600 14.19849300 9.77016620 0.21002079 0.28925434 -0.96583128 +N 10.11560800 7.32891080 9.42746220 -0.05120678 0.20633810 0.02378994 +O 10.19475440 13.91027180 10.65875120 -0.21442830 -0.38977137 1.01671339 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=0.1 energy=-149.06611091 stress="0.00026498286424128057 -1.3052474819884728e-05 1.6112905197124696e-05 -1.3052474819884728e-05 0.0001535646487446236 -2.8619990708080617e-05 1.6112905197124696e-05 -2.8619990708080617e-05 0.0001993850152678498" free_energy=-149.06611091 pbc="T T T" +C 7.99248760 7.59917220 9.64456280 0.04502345 0.13346148 -0.01763832 +C 9.13690480 8.61395080 9.52792140 -0.06845211 -0.16590246 0.00583914 +C 6.62128080 8.27446740 9.68105320 0.12969804 -0.19187001 -0.20196944 +C 11.44085840 11.44541220 10.24100780 0.02041146 0.02320052 0.27507191 +C 11.06873400 11.39203800 11.72981920 0.62289673 0.22483899 -0.07591911 +C 10.37866920 12.10030640 9.37418100 0.15134067 0.07304058 -0.13728162 +C 12.09821500 10.61663560 12.56258720 -0.22136885 0.00890353 -0.42742862 +H 8.05259020 6.89743580 8.79747120 -0.02986022 -0.04634181 -0.07765651 +H 8.14140140 6.99651900 10.55185360 0.01988225 -0.08450233 0.13604377 +H 9.07846020 9.31432520 10.36957140 -0.00442939 0.14046349 0.16902659 +H 8.98089580 9.22214660 8.62480520 0.01110232 0.06936307 -0.13697532 +H 6.53282200 8.94867220 10.53696220 -0.02023107 0.15012735 0.19851276 +H 6.45619140 8.86644140 8.77113280 -0.03091878 0.08374055 -0.07776417 +H 5.81213880 7.53779580 9.74400800 -0.09275144 -0.06659465 0.03613499 +H 10.58393400 7.38896680 8.74472160 0.05473418 -0.12922825 -0.15508043 +H 10.70886720 7.59162140 10.35177680 0.13070488 -0.29404549 0.53189982 +H 12.40527160 11.96104360 10.10565940 0.02041547 0.04977757 -0.00109168 +H 11.58385980 10.41273160 9.89283220 0.00609088 -0.19500441 -0.09595968 +H 10.09107580 10.92757620 11.83689160 -0.46790349 -0.22474006 0.05290266 +H 10.96960940 12.41568100 12.12704280 -0.03368383 0.04853847 0.02357028 +H 9.38895000 11.68272460 9.62113680 -0.17954390 -0.07195922 0.02744629 +H 10.33020240 13.18464340 9.55545440 -0.01341302 0.03990975 -0.00338962 +H 12.23424700 9.60724080 12.14972700 0.00721428 -0.10310571 0.00861260 +H 13.07455840 11.10600480 12.54201520 0.23611477 0.14399522 -0.00095673 +H 11.79007440 10.51977980 13.60234060 -0.09926676 -0.01757015 0.34629372 +H 10.86702160 11.03492200 7.81275860 0.14567912 -0.65048005 -0.09959253 +N 10.49975560 8.07710600 9.49196440 -0.16016289 0.37348289 -0.44340589 +O 10.64434200 11.95694120 7.96911420 -0.17932279 0.67850114 0.14075513 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=0.1 energy=-132.47108586 stress="0.0003123004876641875 -2.269421456283929e-05 3.041874370608717e-06 -2.269421456283929e-05 0.0002288222067657823 -2.305041124714432e-05 3.041874370608717e-06 -2.305041124714432e-05 0.00016512402975141452" free_energy=-132.47108586 pbc="T T T" +C 6.78225760 8.59268380 10.00158840 -0.07730244 0.28581103 -0.49293484 +C 7.96683000 9.56272160 9.90531960 -0.00300161 -0.18986396 -0.01301216 +C 5.42754440 9.30475200 10.00461880 0.04561515 -0.20647366 -0.12395363 +C 11.97083500 11.34574780 9.89546020 -0.03241818 -0.48867084 0.30148745 +C 13.19758920 10.48530040 10.19122380 -0.03358819 0.15195452 -0.02087456 +C 11.42437760 12.01577300 11.14660420 -0.18216202 0.08337918 0.11844307 +H 6.83228380 7.90060020 9.13992080 -0.00258438 -0.00984595 0.05891501 +H 6.89167380 7.98158100 10.89905100 0.03173418 -0.21910859 0.32707989 +H 7.94695220 10.25196320 10.75804800 -0.00155674 0.15205405 0.16708744 +H 7.85958520 10.18875160 9.00754600 -0.04452468 0.06078286 -0.11148331 +H 5.33411940 9.97154700 10.86443540 -0.02363269 0.18500752 0.23782772 +H 5.28877680 9.91382340 9.09936940 0.02820956 0.00794762 -0.05096468 +H 4.59701280 8.58642200 10.05031080 -0.02524581 -0.01344487 0.00146815 +H 9.33898940 8.26060340 9.10694760 0.00337614 -0.05421215 -0.07433318 +H 9.46902460 8.42716000 10.72448220 0.03121956 -0.07231516 0.12313806 +H 12.22599220 12.08282740 9.13821360 0.12053455 0.32323035 -0.33178302 +H 11.18627460 10.68983980 9.48285140 -0.04377654 -0.01964980 -0.05956876 +H 14.03347640 11.11045120 10.54209440 0.03410421 0.01220915 0.01676211 +H 12.96686100 9.76717860 11.00096040 -0.04828008 -0.04856957 0.05310700 +H 12.14631340 12.70872940 11.59391360 0.14854781 0.11144162 0.05865616 +H 10.51252660 12.59022860 10.92941340 -0.01816971 0.02073986 -0.03498071 +H 11.15982320 11.27778660 11.91893880 0.00317537 -0.07605694 -0.00149616 +H 12.96653440 9.28581180 8.66636200 -0.21509715 -0.15146336 -0.11817773 +N 9.29628120 8.94731580 9.86332740 0.06193721 0.05422606 -0.05870092 +O 13.69804100 9.80000320 9.03790720 0.24288647 0.10089105 0.02829159 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=0.1 energy=-132.46368695 stress="0.00029334620409410484 -1.0159067226853394e-05 -1.456294499438498e-05 -1.0159067226853394e-05 0.0002250845414408384 -2.2997776600685748e-06 -1.456294499438498e-05 -2.2997776600685748e-06 0.00021718606767976128" free_energy=-132.46368695 pbc="T T T" +C 6.83728020 8.63412160 9.96359340 -0.07394029 0.25432772 0.05383669 +C 7.97787720 9.65682300 9.88316560 0.01449224 -0.14307261 -0.00787042 +C 5.44563700 9.27111680 9.98203320 0.37826154 0.20941646 -0.03764946 +C 12.99148520 10.73170860 9.42619900 -0.29435829 -0.02712749 -0.09367151 +C 12.19418800 10.96512280 10.70969480 0.12967605 0.12351470 -0.30745411 +C 12.52114120 11.62424140 8.27211440 -0.27705202 0.04843501 0.52740430 +H 6.92076700 7.95208320 9.10983880 0.01810405 -0.17104036 -0.21611216 +H 6.97906560 8.01790900 10.86215920 0.01710459 -0.09785352 0.15314699 +H 7.92386740 10.34115860 10.74395440 0.00966902 0.04155464 0.06419748 +H 7.84511520 10.28397760 8.98923180 -0.01532127 0.06484039 -0.10265839 +H 5.32601840 9.93192300 10.85040860 -0.02093810 0.06592314 0.09661370 +H 5.27925640 9.88039840 9.08227800 -0.01901992 0.02957622 -0.06365185 +H 4.66205780 8.51887160 10.02518400 -0.29315033 -0.27449977 0.01634853 +H 9.41773800 8.44199580 9.05847820 0.01106327 -0.10361513 -0.13535821 +H 9.50525460 8.54874400 10.68624640 0.02914175 -0.07631896 0.08551923 +H 14.05651420 10.88525860 9.62861000 0.22673924 0.02713957 0.04378856 +H 12.87156940 9.67187900 9.13553980 0.01191549 -0.01254057 -0.00536870 +H 12.37874340 11.97892380 11.08798380 0.02915297 0.12909762 0.06373050 +H 11.12102460 10.86918120 10.49206000 -0.19866786 -0.02387222 -0.04803248 +H 12.60174540 12.68915280 8.54191860 0.03087476 0.01584636 -0.02888356 +H 13.10599100 11.45955380 7.37249000 0.24004689 -0.06355009 -0.36499194 +H 11.46312100 11.42724560 8.03684940 0.01487029 -0.00782700 -0.01438849 +H 12.41005540 9.17821960 11.46737280 -0.01868005 -0.07677042 -0.01270825 +N 9.33444760 9.09374720 9.83896300 -0.05292069 0.17572840 0.08198098 +O 12.57428700 10.08776520 11.76907500 0.10293665 -0.10731208 0.25223259 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=0.1 energy=-132.47052193 stress="0.00028465990208512224 -3.290888115298606e-05 -6.840260217083803e-05 -3.290888115298606e-05 0.0002005714512545707 -1.3171150874404273e-05 -6.840260217083803e-05 -1.3171150874404273e-05 0.00022298593386140618" free_energy=-132.47052193 pbc="T T T" +C 6.80984900 8.60681260 9.97423960 -0.05323893 0.01092567 -0.00417507 +C 7.99806300 9.56918140 9.85163580 -0.16131008 -0.03799999 -0.01148182 +C 5.45351800 9.31623740 10.00764280 0.13023420 -0.13037310 0.18278773 +C 11.97092800 11.38527940 9.99703840 -0.28331545 -0.52919890 0.42617056 +C 13.09296900 10.37095920 10.17172040 0.10240131 0.01657287 -0.21079002 +C 11.26929320 11.68654020 11.32851580 0.27347603 0.17286116 -0.30602023 +H 6.83776560 7.90250620 9.12667360 0.00987201 -0.04570931 -0.06599646 +H 6.93721220 7.99389400 10.88218940 0.00426484 -0.02090226 0.05286513 +H 7.99158300 10.26340120 10.70501080 0.04694881 0.06755336 0.10268232 +H 7.85706940 10.19720580 8.95979340 0.00872729 0.07261678 -0.13043534 +H 5.38149140 9.99038260 10.87369900 -0.00538235 0.04557017 0.03343496 +H 5.29950580 9.91733460 9.10639640 -0.03514019 0.12081578 -0.18520208 +H 4.62469380 8.59818640 10.07856960 -0.01630939 -0.01559368 -0.00618310 +H 9.35676280 8.29207680 9.00415340 0.01498070 -0.24569163 -0.27476766 +H 9.51534740 8.42428500 10.62293560 0.02763736 -0.02706246 -0.00054999 +H 12.37141300 12.29031440 9.55077040 0.18215505 0.44034967 -0.19525189 +H 11.22776180 10.95800500 9.30512640 -0.04723776 0.00194719 -0.07200627 +H 13.87700080 10.76805360 10.83381620 0.05282467 0.02317893 0.01113686 +H 12.70225920 9.45151660 10.64386180 -0.08171756 -0.06797555 0.04529512 +H 11.96140860 12.14195580 12.04830400 0.08032423 0.03241840 0.10927851 +H 10.44139880 12.38511840 11.18164920 -0.17737618 0.12885001 -0.01016177 +H 10.86289040 10.77671980 11.77472560 -0.09750226 -0.24255997 0.09127922 +H 13.10390580 9.74890360 8.31525960 -0.61718335 -0.27324481 -0.54008289 +N 9.32482260 8.95778900 9.77028780 0.05634916 0.20336127 0.29254205 +O 13.76450160 10.04960960 8.93892560 0.58551784 0.29929037 0.66563211 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=0.1 energy=-132.73236059 stress="0.00025015154683750084 1.8009063186549776e-05 1.544699858848421e-05 1.8009063186549776e-05 0.00018909540063611943 1.3409333104157103e-05 1.544699858848421e-05 1.3409333104157103e-05 0.00010029861122287575" free_energy=-132.73236059 pbc="T T T" +C 6.79562900 8.63759260 9.98590700 0.02553795 0.17292205 -0.15757394 +C 7.88766120 9.71139320 9.98484000 0.09623770 -0.33114656 0.17983886 +C 5.38922320 9.23576100 9.96608780 0.13540541 -0.35794629 -0.33044707 +C 13.07760680 10.75651700 10.69279800 0.10793554 -0.05379366 0.01898826 +C 12.21283040 10.94089800 9.44716200 0.18122540 0.14041916 0.08274501 +C 14.41223820 10.07425740 10.38780820 -0.27800146 0.02659609 -0.08659375 +H 6.94192360 7.97742620 9.11357900 -0.01955983 -0.00678149 -0.02805542 +H 6.91790880 8.00455020 10.87180520 0.03758291 -0.15174113 0.22441954 +H 7.75083180 10.37962520 10.84312180 -0.04265902 0.12766225 0.16209315 +H 7.79168660 10.33843520 9.09544360 -0.00555917 0.17464586 -0.26574913 +H 5.21621600 9.87115920 10.82925520 -0.06834058 0.28363408 0.39641125 +H 5.23275400 9.84297840 9.06733660 -0.02303640 0.11224970 -0.13259394 +H 4.62451240 8.44921200 9.96702700 -0.07357308 -0.05071180 0.01598419 +H 9.46333740 8.61632540 9.23397400 0.06580247 -0.17090866 -0.18697669 +H 9.43375520 8.66103360 10.86369520 0.06183471 -0.32036268 0.48514543 +H 13.24324860 11.74198980 11.15368480 0.00895075 0.06354801 0.02427211 +H 12.51141460 10.16625260 11.43078920 -0.04692456 -0.05561062 0.02846469 +H 12.71567240 11.63129500 8.74912300 0.06575023 0.03223057 -0.04958990 +H 12.12205460 9.97596600 8.92460340 -0.00675905 -0.27276202 -0.15322501 +H 14.98045960 10.63139540 9.63599180 0.11849155 0.12920284 -0.15715207 +H 15.03800300 9.99116820 11.27650660 0.16827256 -0.02338297 0.26662208 +H 14.25753720 9.06037520 9.99368480 -0.01467165 -0.09547364 -0.04089490 +H 10.33581760 10.70633820 9.91647580 -0.00083168 -0.02340516 0.01774317 +N 9.27639180 9.21607680 10.03480640 -0.22751903 0.52559336 -0.36542326 +O 10.93737880 11.47875880 9.73075240 -0.26559165 0.12532273 0.05154736 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=0.1 energy=-132.73664983 stress="0.0002590983631958887 5.983516346164874e-06 -5.514724085530733e-05 5.983516346164874e-06 0.00024292002201708825 -5.197367064214248e-06 -5.514724085530733e-05 -5.197367064214248e-06 0.0001234377954543175" free_energy=-132.73664983 pbc="T T T" +C 6.82494640 8.60786400 9.92983480 0.15272976 0.12977784 -0.05025820 +C 8.10747300 9.43781060 10.07352660 -0.13667108 -0.26017420 -0.34001266 +C 5.55684080 9.45305020 9.96022380 0.01170058 -0.19347958 0.19128640 +C 12.24154180 11.71291040 9.81219760 0.12715307 -0.03034789 0.09799693 +C 12.67207760 10.39281340 10.46061120 -0.55491035 -0.07862322 -0.38531124 +C 13.39821680 12.40226440 9.08599520 -0.45567175 -0.06118850 -0.20912098 +H 6.87436040 8.03392260 8.99159320 0.00413177 -0.03370280 -0.11212331 +H 6.80191760 7.86465460 10.73659820 -0.02939976 -0.15354957 0.17906704 +H 8.08625380 9.98727380 11.01457040 0.00858161 0.20488730 0.35238005 +H 8.14978980 10.19129820 9.27481980 -0.00078454 0.12020172 -0.07701735 +H 5.47941480 10.01831640 10.89857120 -0.01039561 0.05653219 0.08354420 +H 5.53990280 10.17038820 9.13942420 -0.00736638 0.23763437 -0.26032961 +H 4.65992340 8.82689400 9.87574720 -0.07867584 -0.03105139 -0.00846940 +H 9.46109120 8.20808420 9.12041560 -0.00604859 -0.01275925 -0.11862734 +H 9.34986900 7.93144520 10.71908280 -0.01816593 -0.19511046 0.23104053 +H 11.40803700 11.52136700 9.11488640 -0.00125672 -0.01516129 -0.01203223 +H 11.84423480 12.36706620 10.60387300 -0.02896753 0.03602907 0.03182687 +H 13.00869740 9.69594680 9.66458400 0.04505049 -0.02981974 -0.00905575 +H 13.52724080 10.56631720 11.11235980 0.32454022 0.06780103 0.30228547 +H 13.80599180 11.76282460 8.29359020 0.08612253 -0.10015049 -0.10071272 +H 13.06967620 13.33644820 8.61200360 -0.00239549 0.08027557 -0.02192949 +H 14.20756720 12.64336360 9.77146960 0.32333819 0.08455384 0.27328023 +H 10.90738360 9.50303900 10.69398700 -0.29119793 -0.10181002 -0.26368109 +N 9.35912600 8.67491560 10.02338460 0.14388243 0.12557694 -0.08486713 +O 11.65662380 9.79781320 11.26146820 0.39467687 0.15365853 0.31084077 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=0.1 energy=-132.44370211 stress="0.00023101416235570126 2.5611264992439466e-05 -3.169420857897966e-05 2.5611264992439466e-05 0.0002539010086146927 1.529165990935923e-05 -3.169420857897966e-05 1.529165990935923e-05 0.00010078809533456401" free_energy=-132.44370211 pbc="T T T" +C 6.60859400 8.65371520 9.97073260 -0.21239801 0.38132800 0.22002612 +C 7.70701340 9.71352520 9.91550340 0.25034202 0.08399838 -0.06541564 +C 5.20550700 9.27390800 9.99412080 0.20180176 -0.39039863 0.34284618 +C 12.43226580 10.15418880 10.35150900 -0.08686314 0.08315685 -0.43810061 +C 13.10496760 11.39322400 9.76425260 0.09832304 -0.15094429 0.33058912 +C 12.49521840 8.95907280 9.39835040 0.15869858 0.18169843 0.11408618 +H 6.71136160 7.98432800 9.11360960 0.02734413 -0.21424140 -0.29315336 +H 6.76256340 8.03898200 10.86795940 -0.00863110 -0.13302505 0.14165850 +H 7.61910160 10.39288200 10.78254760 -0.02504378 -0.05703290 0.00381054 +H 7.56097200 10.35003860 9.02777140 -0.03744866 0.03183865 -0.05945677 +H 5.07733840 9.92501060 10.86974280 0.00281831 0.06937768 0.05734580 +H 5.02553280 9.87194560 9.10478460 -0.08510540 0.25072222 -0.37475097 +H 4.42933540 8.49909800 10.04708620 -0.06253881 -0.02559564 -0.02522487 +H 9.23844820 8.63530280 9.06444940 0.06322123 -0.29484188 -0.42956106 +H 9.27848100 8.64204440 10.68864520 0.08070598 -0.17068589 0.23069760 +H 12.90176500 9.91216340 11.30479540 0.19328274 -0.07155494 0.33842662 +H 11.37418380 10.38349960 10.55046320 -0.09819314 0.01795249 0.02748261 +H 14.17485460 11.20186400 9.59194220 0.04795879 -0.00706797 -0.03523060 +H 12.65368360 11.64045680 8.79304260 -0.12357968 0.06298900 -0.24718647 +H 13.53310020 8.68087480 9.16739840 0.08290402 -0.02840566 -0.00574871 +H 12.00373960 8.08292400 9.82788460 -0.09178401 -0.19183841 0.09786655 +H 11.99443780 9.18780060 8.45263380 -0.10407548 0.04575510 -0.18861790 +H 12.14204820 12.70998520 10.84882960 -0.31481618 0.06846840 0.07070067 +N 9.09224140 9.22292720 9.87460020 -0.25129121 0.48145451 0.25411162 +O 13.06930420 12.52444280 10.64508080 0.29436799 -0.02310705 -0.06720114 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=0.1 energy=-132.41660637 stress="0.0001805925989954378 2.8456637931238e-05 1.8525005055422667e-05 2.8456637931238e-05 0.00022503659416773337 2.6488602722719246e-05 1.8525005055422667e-05 2.6488602722719246e-05 0.00012396047191153722" free_energy=-132.41660637 pbc="T T T" +C 6.58199280 8.63824220 10.00167040 -0.06272836 0.09489220 0.05544740 +C 7.72011140 9.66431040 9.96374120 -0.26088307 0.10603460 0.02275702 +C 5.19444200 9.28141460 9.99865780 0.16705199 -0.05913862 0.04206202 +C 12.24727480 10.44891120 9.60645980 0.22860571 -0.23529756 0.25789979 +C 13.32744700 11.16735140 10.41011740 -0.18625127 0.01055684 -0.29786757 +C 12.48652160 8.93793040 9.51833800 0.24502917 0.40187771 0.27863229 +H 6.68442360 7.96569820 9.13928080 0.01385494 -0.11935159 -0.16218312 +H 6.70477020 8.00740080 10.89578060 -0.00511156 -0.05935337 0.09665094 +H 7.62436060 10.34023580 10.82961580 0.01753337 0.02711669 0.05044796 +H 7.59394560 10.30605180 9.07498540 0.04190945 0.00742562 -0.03855476 +H 5.06477440 9.93807540 10.86826140 -0.02688555 0.08629250 0.09789647 +H 5.04611560 9.89082540 9.09930540 -0.03178394 0.09099010 -0.12826048 +H 4.39691600 8.53039900 10.02841500 -0.08067682 -0.08969384 -0.00332003 +H 9.20240560 8.51855800 9.14906260 0.06499529 -0.12760960 -0.15869678 +H 9.23777380 8.56091200 10.77291060 0.10686850 -0.33334418 0.49084344 +H 11.27098320 10.63040860 10.06241200 -0.24093031 0.05195357 0.08377741 +H 12.20822880 10.87473720 8.59729780 0.01940456 0.12256704 -0.27865115 +H 13.38962620 10.75944900 11.42278040 -0.00952949 -0.10849146 0.24558306 +H 14.31003980 11.01414260 9.93467360 0.21143050 -0.03630862 -0.07046528 +H 12.44426580 8.47773660 10.51474220 -0.01404760 -0.04721171 0.08593461 +H 11.73496720 8.46165820 8.89974900 -0.33714476 -0.22531368 -0.28059294 +H 13.47023260 8.71066320 9.09345340 0.17976031 -0.05474825 -0.09965439 +H 12.88983560 12.94867880 9.70555600 0.00498901 0.00913105 -0.06190048 +N 9.07586860 9.13005060 9.95440760 -0.02447224 0.36375145 -0.35236089 +O 13.06706940 12.56389600 10.58097960 -0.02098785 0.12327311 0.12457546 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=0.1 energy=-132.70917741 stress="0.0002911834213178403 1.1286695714590221e-05 -1.1615248754976715e-05 1.1286695714590221e-05 0.0002188538301257429 3.2137530489172897e-06 -1.1615248754976715e-05 3.2137530489172897e-06 0.0001340484670739742" free_energy=-132.70917741 pbc="T T T" +C 6.66948000 8.64024180 9.99956540 -0.02124093 0.20010377 -0.05975094 +C 7.91950440 9.51931020 9.87506540 0.03774506 -0.22406308 0.17509673 +C 5.36737540 9.44578940 10.00823660 0.28360056 -0.27342425 0.39999575 +C 12.78672000 11.58437840 9.62186840 0.02610730 -0.04193894 0.00012877 +C 12.63830160 10.24941320 10.35226980 -0.10855697 0.08951022 -0.00325400 +C 13.57695380 12.60974660 10.43241640 0.00161668 -0.28701203 0.05308509 +H 6.65624300 7.92305600 9.16552560 0.00527580 -0.09277331 -0.10177928 +H 6.74915160 8.04033560 10.91908960 -0.01075852 -0.04526527 0.09837386 +H 7.94836800 10.23963000 10.70781200 0.02042176 0.02716709 0.04404080 +H 7.86906200 10.11424900 8.95841880 -0.02399286 0.14697296 -0.23239354 +H 5.34932120 10.15173060 10.84802620 0.00128588 0.11273214 0.08527389 +H 5.24307580 10.01298140 9.09184520 -0.04237941 0.27111077 -0.43595608 +H 4.50167820 8.78878180 10.11815580 -0.20247433 -0.13079244 -0.00191290 +H 9.22301200 8.14785380 9.08025240 0.01120068 -0.39015211 -0.47517432 +H 9.27174900 8.20996860 10.69962780 0.04388045 -0.13895479 0.19514963 +H 13.28164480 11.39350080 8.65699800 0.02708390 -0.01352333 -0.04170267 +H 11.78627040 11.97519160 9.38370580 -0.10869677 0.04261729 -0.01873627 +H 13.63673660 9.86121440 10.59396040 0.19822516 -0.07608727 0.04687484 +H 12.12150020 10.41146340 11.31886180 -0.03841255 0.01875965 0.05528820 +H 14.57793620 12.22841040 10.68319460 0.06068869 -0.01577462 0.00532909 +H 13.70716540 13.54227480 9.88486500 0.03601574 0.29158195 -0.17551436 +H 13.07375080 12.84757860 11.37709680 -0.08566781 0.03207528 0.15151333 +H 11.00392680 9.33022040 9.69516080 -0.14513001 0.01063878 0.01072977 +N 9.19796580 8.78701940 9.86276200 -0.07371013 0.54529336 0.30656797 +O 11.98385300 9.24943280 9.58479180 0.10787263 -0.05880186 -0.08127336 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=0.1 energy=-132.45932931 stress="0.0001793050006288046 -2.5015562878446917e-05 -6.782126176934413e-05 -2.5015562878446917e-05 0.00017181749279461214 -4.5953828712864965e-05 -6.782126176934413e-05 -4.5953828712864965e-05 0.00022336541761625988" free_energy=-132.45932931 pbc="T T T" +C 6.78059540 8.60989800 9.96415020 -0.14839576 -0.21634620 0.04971529 +C 7.93177600 9.60242360 9.83864920 0.06467051 -0.15715117 -0.05298115 +C 5.41404460 9.28354880 10.00555520 -0.10179327 0.01032626 0.06872558 +C 12.06030760 11.00086340 10.64035400 0.06712410 -0.45554942 -0.06237680 +C 13.15057140 10.73997780 9.60295840 -0.27454081 0.49841618 -0.02860942 +C 12.20067380 10.07502120 11.85506620 -0.04219037 0.69510722 0.06997245 +H 6.81789060 7.90112560 9.11741980 0.03605381 0.02144921 -0.02102950 +H 6.92169140 7.99955600 10.87282000 0.03772616 -0.01116589 0.03356055 +H 7.91889040 10.29211240 10.69020660 -0.00707469 0.15631459 0.19327976 +H 7.77305260 10.22126520 8.94823580 -0.03738775 0.16486156 -0.21395398 +H 5.32271200 9.95854700 10.86796740 0.02277264 0.04904935 0.07949105 +H 5.24092680 9.88520640 9.10599340 -0.01544187 0.09922710 -0.16264376 +H 4.59329680 8.55607980 10.07294520 0.00955681 -0.05909037 0.01006733 +H 9.32771260 8.35834520 8.98665960 -0.00986753 -0.16066686 -0.23722008 +H 9.50066960 8.51171000 10.59695600 0.02867320 -0.06400575 0.15472315 +H 12.08425980 12.05377260 10.94005220 0.03327274 0.18892042 0.06641519 +H 11.08469020 10.80512940 10.16674460 -0.06976023 0.01722886 -0.02101852 +H 14.13249180 11.01427500 10.00169720 0.22110837 0.03602475 0.05928969 +H 13.18289280 9.67316280 9.34908560 -0.02403920 -0.33135553 -0.07674433 +H 13.13926100 10.26168160 12.39362800 0.10978245 -0.01253112 0.05486368 +H 11.37974340 10.23727420 12.56666040 -0.04561326 -0.01841935 0.04464027 +H 12.18830540 9.03182700 11.55938440 -0.02074346 -0.52159141 -0.16221262 +H 12.11487920 11.36251340 8.06397700 -0.66468086 -0.14065477 -0.25404339 +N 9.27478020 9.03082320 9.74833560 0.11315997 0.15423767 0.07871487 +O 12.99058300 11.53836060 8.41515640 0.71762829 0.05736469 0.32937469 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=0.1 energy=-132.40411431 stress="0.00026722233644017483 2.687341048485733e-05 3.759299643876067e-05 2.687341048485733e-05 0.0002167235593705151 -3.923810220661535e-05 3.759299643876067e-05 -3.923810220661535e-05 0.0001974247569797019" free_energy=-132.40411431 pbc="T T T" +C 6.31448880 8.34462500 10.00563760 0.31329035 -0.23755946 0.01313954 +C 7.71150760 8.92556660 9.77751040 -0.22033801 0.04557728 -0.07529250 +C 5.23019160 9.39934380 10.04805900 -0.27446446 0.19160921 0.08030769 +C 12.40420180 11.56229620 9.58628500 0.02850317 0.05753618 0.29565034 +C 13.36440000 10.77931880 10.48369560 -0.23254889 0.04759426 -0.20139625 +C 10.94037740 11.34660440 9.96701920 0.05844058 -0.03758604 -0.00638274 +H 6.11418720 7.61012500 9.21085560 -0.01743110 -0.03793880 -0.05053748 +H 6.31944220 7.77280500 10.95098780 -0.00084392 -0.00684133 0.02021450 +H 7.90733420 9.69190660 10.54945040 0.03838187 0.13333012 0.14321359 +H 7.72413840 9.45477060 8.81085460 -0.00285909 0.02219325 -0.05559806 +H 5.38726720 10.11570600 10.86737580 0.03757877 0.03239020 0.06576189 +H 5.19650780 9.97955920 9.11767200 0.01065925 0.06664789 -0.15352574 +H 4.23274100 8.95811300 10.19020840 0.01097307 -0.03666914 0.00799236 +H 9.63462020 8.25244940 9.49496100 0.27273814 0.12355277 -0.09605359 +H 8.81667380 7.41328940 10.63100300 -0.03664173 0.01052473 -0.04280179 +H 12.66419540 12.62976400 9.65382460 0.00128516 0.05370042 -0.02482417 +H 12.56537820 11.26312000 8.54355920 0.03975554 -0.07100515 -0.23962553 +H 13.22964640 11.07861420 11.52761640 -0.00128702 0.10043470 0.22224583 +H 13.12282980 9.70404320 10.42948160 -0.00532245 -0.19456378 -0.02346310 +H 10.73407320 11.68856040 10.99014380 0.00862153 0.03422410 0.08517909 +H 10.26506140 11.88878020 9.29539840 -0.06281137 0.05506713 -0.07156607 +H 10.66673640 10.28301960 9.91992640 -0.01377250 -0.08339981 -0.00580272 +H 14.90727160 10.73738840 9.28105820 0.08313030 -0.11746422 -0.39288721 +N 8.72044100 7.87149480 9.71887960 -0.11625363 -0.30345412 0.14388872 +O 14.74005900 11.01265100 10.19102040 0.08121642 0.15209960 0.36216341 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=0.1 energy=-149.19005108 stress="0.00021911150458849587 -9.764703714243588e-06 -1.245064354393056e-05 -9.764703714243588e-06 0.00027111216975760777 2.8757478671105573e-05 -1.245064354393056e-05 2.8757478671105573e-05 0.0002612483696029726" free_energy=-149.19005108 pbc="T T T" +C 8.04355020 9.92062300 8.14221940 -0.17487436 0.22104299 0.24536078 +C 9.09081560 10.97380940 7.78697360 0.11659355 0.12395467 -0.05359921 +C 6.65905180 10.52570680 8.39768480 0.26479865 0.18100781 -0.14719836 +C 11.49000040 9.19385680 11.59407340 -0.11849660 -0.20586186 -0.09257237 +C 11.06309100 10.59568300 11.17533500 -0.41599133 -0.14592671 0.36653892 +C 11.70069540 8.26307500 10.39925380 0.44959970 0.11856224 0.31753941 +C 10.95799860 11.57196280 12.34785360 0.06468961 -0.05332432 -0.23435663 +H 7.98919460 9.18516260 7.33325880 -0.02068273 -0.20560293 -0.21756865 +H 8.37962480 9.37753320 9.03949580 0.03305258 -0.08954609 0.07006712 +H 9.17932260 11.70395460 8.60727380 -0.04552779 0.03199049 0.09374052 +H 8.75272260 11.55599340 6.91462440 -0.06389529 0.01528335 -0.06821004 +H 6.68847240 11.24343000 9.23016700 0.01137921 0.02332300 0.06254653 +H 6.30200340 11.07346200 7.51084820 -0.02266286 -0.01936548 -0.00657505 +H 5.91984760 9.76188220 8.64141480 -0.19052971 -0.20103415 0.06171508 +H 10.41941460 9.83378100 6.71033340 -0.01604014 -0.07100641 -0.13323860 +H 10.81027260 9.96158120 8.28854960 -0.01933018 0.03641445 0.00943523 +H 12.43302740 9.27102640 12.16303880 0.16625285 0.01360976 0.07612870 +H 11.76897160 10.96675620 10.43262580 0.26141831 0.13559997 -0.26542619 +H 10.08128660 10.50747500 10.67634380 0.02262341 0.01913827 -0.01891172 +H 10.78405960 8.16383900 9.82572980 -0.41608961 -0.03923478 -0.25160785 +H 12.49779440 8.64810940 9.74488040 0.00363693 0.01512745 -0.04257666 +H 12.01058620 7.25966140 10.72765100 -0.00912190 -0.04123028 0.02527492 +H 11.92636640 11.68271960 12.84787720 0.17612451 0.03166834 0.09651868 +H 10.23864900 11.21845360 13.08834080 -0.16293899 -0.09267122 0.14369060 +H 10.64298580 12.56545720 12.00936700 -0.03828581 0.11337793 -0.04719088 +H 10.71676600 7.79618200 12.76106260 0.15467000 -0.40784903 0.11565518 +N 10.43877460 10.48858920 7.49311200 0.14078637 -0.04043081 0.07304401 +O 10.45987600 8.67765660 12.46718860 -0.15115839 0.53298333 -0.17822348 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=0.1 energy=-149.14480196 stress="0.00033773923734438757 7.921137929015024e-05 6.211038078330697e-06 7.921137929015024e-05 0.00021725764530641691 2.65873870876546e-05 6.211038078330697e-06 2.65873870876546e-05 0.00018673496799036555" free_energy=-149.14480196 pbc="T T T" +C 7.88683940 9.98075640 7.57322480 0.47382049 -0.13045878 0.00959686 +C 9.04922240 10.98858360 7.49838420 -0.03750727 -0.41060575 -0.49550926 +C 6.60001760 10.60551280 8.06195660 -0.36806428 0.17634030 0.21647473 +C 11.27385100 9.31863260 11.48069620 -0.10507661 0.02227160 0.01857319 +C 10.98943760 10.61040380 12.24308540 0.19756413 -0.21050109 0.15904518 +C 10.05941260 8.85238180 10.67877060 0.19997912 -0.40453853 0.47310526 +C 12.19117580 11.12697060 13.03515260 -0.28100289 0.19971531 -0.16277324 +H 7.74396380 9.52639460 6.58080580 -0.01857528 -0.02148805 -0.11338210 +H 8.18561600 9.15194540 8.24140520 -0.02850585 0.02728854 -0.00878331 +H 9.15840160 11.47957600 8.46311360 0.07514183 0.22587978 0.46400335 +H 8.78766340 11.78105140 6.78175740 -0.02283526 0.11287770 -0.04889467 +H 6.72178140 11.04652080 9.06660720 0.01637884 -0.03042671 -0.04451006 +H 6.26094880 11.41274800 7.39590100 0.00714439 0.04701351 -0.05130325 +H 5.78113000 9.87406960 8.12632700 0.00728690 -0.02818626 -0.00743747 +H 10.31833840 10.03443920 6.18072400 -0.02886721 -0.04188840 -0.12171500 +H 10.64477120 9.71910600 7.74640580 0.11809422 -0.28390386 0.23903523 +H 12.11840040 9.50336900 10.78746240 0.05906601 0.01031438 -0.03821236 +H 10.65831320 11.36122680 11.51699260 -0.05694806 0.15783248 -0.13893775 +H 10.14299300 10.42505360 12.92192700 -0.08871391 -0.01184420 0.05488883 +H 9.22763800 8.61614800 11.36136580 0.00429332 0.03296522 -0.02664262 +H 9.73291160 9.61940720 9.98638280 -0.15251913 0.37682962 -0.32771865 +H 10.29067680 7.94356680 10.10409840 0.00572416 -0.04867819 -0.06065315 +H 13.04470020 11.30466680 12.37372700 0.19498204 0.02938509 -0.13698630 +H 12.49785160 10.40948900 13.79482620 0.07369192 -0.19791850 0.20149459 +H 11.95393100 12.08003740 13.52872060 -0.00495044 0.00986572 0.04345812 +H 11.88592700 7.51366140 11.98755020 0.09734207 -0.39790026 -0.22742771 +N 10.36248680 10.45633620 7.10875480 -0.18707175 0.34599428 -0.06074861 +O 11.67021000 8.32903220 12.45413760 -0.14987152 0.44376506 0.19196017 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=0.1 energy=-149.15673702 stress="0.0002632119046834116 5.388774176275885e-05 -5.200643856505337e-06 5.388774176275885e-05 0.00018620484541275863 6.49251765688978e-06 -5.200643856505337e-06 6.49251765688978e-06 0.00014075374529394705" free_energy=-149.15673702 pbc="T T T" +C 7.97775180 9.99553140 7.80431300 -0.03527765 0.15545577 0.03490042 +C 9.11289000 11.03013600 7.77445500 0.01086348 -0.28288824 0.23702538 +C 6.62288820 10.61324620 8.15327420 0.15177271 -0.21984604 -0.03833294 +C 10.59769420 9.42972940 11.80985860 0.36880543 0.21072221 0.06060878 +C 12.08382700 9.10828980 11.61077800 -0.41885162 -0.23944589 -0.18534454 +C 9.68079420 8.51593600 11.01819740 0.07832117 0.16818068 -0.01963548 +C 13.00600200 9.81494100 12.57987180 0.05108114 0.03836959 0.23801002 +H 7.92187540 9.50571380 6.82142740 -0.00516187 -0.08043403 -0.14164720 +H 8.22548600 9.20589780 8.52745100 0.03573599 -0.06896182 0.07938729 +H 9.14686860 11.56361960 8.73603080 -0.00630390 0.05421320 0.08377271 +H 8.88391200 11.78304320 7.01575000 -0.07900439 0.25238348 -0.25797990 +H 6.64906060 11.07239140 9.14561520 -0.00242391 0.10278090 0.24714435 +H 6.34765980 11.39564620 7.44227840 -0.07151519 0.19993974 -0.20330126 +H 5.82089500 9.86488620 8.15307600 -0.06842658 -0.06821917 -0.00290715 +H 10.46066560 9.85898280 6.75060320 -0.00107988 -0.19833772 -0.29026618 +H 10.80833780 10.01693180 8.34141380 0.03256952 -0.03608360 0.11382564 +H 10.36927200 9.33898600 12.88730120 -0.06558621 -0.03510868 0.13246922 +H 12.20403380 8.01586320 11.68668400 0.03816200 -0.04745632 0.03523009 +H 12.33440100 9.37350580 10.57250620 0.04755299 0.04188541 -0.11271395 +H 9.94655800 8.53541620 9.95720400 0.05354038 -0.02380039 -0.20744235 +H 9.75051800 7.48740060 11.37420440 0.02519280 -0.30505086 0.10585521 +H 8.63826800 8.83466020 11.10725940 -0.24096600 0.05290872 0.03107990 +H 12.80844520 9.50259520 13.61629920 -0.02384104 -0.01177075 0.04859787 +H 12.87569080 10.89862200 12.52967040 -0.04131562 0.21383029 -0.03010183 +H 14.05642000 9.59438540 12.36868600 0.18483999 -0.05212859 -0.05400010 +H 9.54058520 11.08842000 11.64444280 -0.43177047 0.14580944 0.09748881 +N 10.45887720 10.51690700 7.52403680 0.04373230 0.21683561 0.13189645 +O 10.43619360 10.81278020 11.41719380 0.36935444 -0.18378294 -0.13361926 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=0.1 energy=-149.17362329 stress="0.00022369283470198545 1.4154219769276515e-05 -1.2291591166875677e-05 1.4154219769276515e-05 0.0002673036882701216 -2.5320891263376e-05 -1.2291591166875677e-05 -2.5320891263376e-05 0.00026050519311135364" free_energy=-149.17362329 pbc="T T T" +C 7.92351220 9.74369600 7.90965540 -0.06193302 0.22200468 0.01248559 +C 8.99759220 10.64049320 7.27159600 -0.02618811 -0.23955764 0.41735610 +C 6.63584800 10.50764760 8.23863840 0.07400189 -0.37809265 -0.30050715 +C 11.05174340 9.30814380 12.07002260 -0.28104955 0.19609897 0.28604426 +C 10.84626940 10.82304700 11.99965380 -0.48096541 -0.32618761 -0.33150600 +C 11.30076800 8.83434480 13.49822860 0.08785725 0.08463412 -0.04941326 +C 10.51295840 11.31759480 10.59041360 0.15324174 -0.06916489 0.13175516 +H 7.70818680 8.90522560 7.22802660 -0.03534722 -0.05484885 -0.04524433 +H 8.33212060 9.29339540 8.82868200 0.06092836 -0.02665106 0.06399303 +H 9.16355420 11.51533780 7.91794540 -0.00262575 0.09904804 0.04138785 +H 8.62392220 11.03031840 6.32366760 -0.14789040 0.14832983 -0.35129623 +H 6.81787600 11.29965660 8.96439740 0.07960066 0.26808548 0.24062407 +H 6.21244660 10.96938640 7.33661020 -0.03286608 0.07473567 -0.08299719 +H 5.87011880 9.83943240 8.65000140 -0.08599323 -0.05281593 0.07795754 +H 10.20309100 9.19363220 6.43688900 -0.02538233 0.05036263 -0.00737691 +H 10.71536080 9.70390020 7.90163640 0.06968702 -0.03043136 0.22670459 +H 10.13544920 8.81207580 11.68658980 -0.03912006 0.00199557 -0.04197261 +H 10.02916080 11.08853180 12.68933000 -0.00613061 -0.00781862 0.04506529 +H 11.74814640 11.30387800 12.36982880 0.42780772 0.23557823 0.16271277 +H 12.19050740 9.32701080 13.91495920 0.05216196 0.02512569 0.01506760 +H 10.44559500 9.05831100 14.14741820 -0.11561536 0.04563476 0.04354018 +H 11.46212540 7.75096980 13.53362480 0.03682085 -0.19795367 -0.00312687 +H 9.60019680 10.84045960 10.20972280 -0.07829338 -0.05053391 -0.00150410 +H 11.33178080 11.09162900 9.89472240 0.01503579 -0.00895588 -0.03118497 +H 10.35215600 12.40020460 10.57909440 -0.03114683 0.16897925 -0.01051056 +H 12.35295940 8.05271680 11.29809760 0.03547295 -0.15277767 0.00574669 +N 10.29537440 10.02377380 7.03051900 0.14355957 -0.09372073 -0.30454874 +O 12.15254560 8.99809140 11.21237060 0.21437160 0.06889753 -0.20925180 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=0.1 energy=-149.18076283 stress="0.00025811575617269174 2.9970665765940007e-05 1.2178488780005545e-05 2.9970665765940007e-05 0.00028264881294665317 2.2198570081643774e-05 1.2178488780005545e-05 2.2198570081643774e-05 0.00013033905706084312" free_energy=-149.18076283 pbc="T T T" +C 8.05565140 9.84910120 8.17926180 0.22500565 -0.00115277 -0.10334242 +C 9.18025380 10.86228260 7.90203100 -0.23353080 -0.38903838 -0.46964987 +C 6.69926220 10.51066540 8.39456100 0.22556470 -0.28485952 0.26897452 +C 11.04215220 10.26319020 11.43220240 0.35659016 0.04825599 -0.07752365 +C 11.79839320 8.93898980 11.33283080 -0.32233246 0.09721215 0.10850453 +C 11.92543560 11.39548400 11.95282200 -0.23853383 -0.13218137 -0.02804208 +C 10.95134400 7.79745600 10.79139640 -0.15959145 -0.12771355 0.00836890 +H 8.00325300 9.13946100 7.33292360 -0.00705637 0.04120728 0.00678748 +H 8.33938060 9.24941860 9.06036620 -0.04249183 -0.02034365 0.05956694 +H 9.28181780 11.52913860 8.75559040 0.04751846 0.32121575 0.41183182 +H 8.88815360 11.49801080 7.05004660 -0.02765912 0.06806262 -0.01840037 +H 6.72983260 11.19420040 9.24860540 -0.00555934 0.17461846 0.17174990 +H 6.39325340 11.08038760 7.52152220 -0.13557836 0.24989728 -0.37984657 +H 5.92700780 9.76510000 8.60218800 -0.18432645 -0.11810946 0.02037679 +H 10.46229120 9.72443300 6.75616320 -0.04689935 0.08170538 0.04544094 +H 10.80930800 9.69115720 8.34968500 0.03230733 -0.03652986 0.09691196 +H 10.68660840 10.53687280 10.42360120 -0.07900651 0.04287263 -0.16219366 +H 12.67833420 9.09351760 10.70388880 0.24681264 0.06942738 -0.18752213 +H 12.16504340 8.68628940 12.33536320 0.08229124 -0.04476190 0.19843548 +H 12.31213560 11.14202300 12.94352220 0.11701930 -0.04342477 0.21263864 +H 12.76647200 11.58604560 11.27873140 0.13249683 0.01069503 -0.12156655 +H 11.35020220 12.32610940 12.04030460 -0.05894107 0.13884885 -0.00853608 +H 10.58632140 8.00510620 9.77565720 -0.02356181 0.04237142 -0.10228150 +H 10.06625480 7.62456060 11.42078220 0.04090095 0.02568570 0.01109023 +H 11.52101100 6.86185440 10.74367060 0.07771613 -0.09191632 0.00915056 +H 9.45650740 10.89123620 12.41449240 0.00364104 -0.02974282 -0.00308790 +N 10.49784640 10.30943040 7.59822340 0.15805354 -0.07606171 -0.13185588 +O 9.91257820 10.04058980 12.28430020 -0.18084922 -0.01623986 0.16401995 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=0.1 energy=-149.18070967 stress="0.00036028452325797416 -3.866639869521182e-06 -2.2476473275473726e-05 -3.866639869521182e-06 7.353222389499994e-05 9.000452142910211e-05 -2.2476473275473726e-05 9.000452142910211e-05 0.0001425109423241935" free_energy=-149.18070967 pbc="T T T" +C 7.91330520 9.88329300 7.89599660 -0.33537871 0.06114257 -0.07013196 +C 9.11515600 10.82319700 7.93615840 0.30071079 -0.54884425 0.51521506 +C 6.59061980 10.61029920 8.16966060 0.13087586 -0.55272953 0.37922614 +C 11.45474880 10.15847580 11.44591740 0.21737702 0.30513423 0.20644584 +C 11.04577440 8.70248500 11.33776140 -0.14342533 -0.10516311 0.14052617 +C 12.96328260 10.35773800 11.29646860 -0.38962459 0.21404397 -0.32268518 +C 9.54149820 8.47462680 11.45375460 0.15084343 0.05741604 0.04304100 +H 7.86656840 9.38712960 6.91368040 0.03316392 -0.02256813 -0.10747028 +H 8.05411840 9.07692500 8.63242280 0.03397485 -0.03723267 0.07592587 +H 9.13878880 11.32323460 8.92002620 0.00446518 0.05284865 0.01774631 +H 8.99366900 11.60926800 7.19762020 -0.02161761 0.40106185 -0.38917986 +H 6.60883300 11.07623760 9.16532460 -0.02084561 0.06462140 0.05388951 +H 6.41062320 11.39042600 7.43895220 -0.09795266 0.39966457 -0.37057128 +H 5.73310280 9.91782640 8.14879720 0.06412293 0.04905690 -0.02727410 +H 10.47365520 9.78047400 6.79695120 0.03550995 -0.03301502 -0.00686601 +H 10.56634640 9.43376520 8.39104740 0.00948699 -0.25543151 0.22958178 +H 10.93759440 10.73138480 10.65442580 -0.05152607 0.06259664 -0.10290043 +H 11.41532820 8.31525620 10.38081680 0.08908488 -0.05885549 -0.20659438 +H 11.57118080 8.13583080 12.12116560 0.06000894 -0.04873146 0.08730917 +H 13.49908180 9.79922780 12.05721300 0.23590492 -0.25528942 0.33851421 +H 13.29528680 10.02851800 10.30457420 0.06112068 -0.06779919 -0.11909176 +H 13.22979500 11.42013600 11.38683800 0.00870678 0.07663349 0.03704961 +H 8.99488100 9.04631700 10.69935780 -0.12775612 0.16111186 -0.18991769 +H 9.17494480 8.79086540 12.43208880 -0.06149080 0.08158758 0.20162332 +H 9.28354420 7.42284300 11.31923520 -0.03362266 -0.27951550 -0.03441770 +H 11.25837800 11.54814140 12.83306140 0.27261371 0.89119539 0.04763341 +N 10.43112580 10.19461100 7.73187900 -0.13458505 0.41208661 -0.29730474 +O 11.00210760 10.63339620 12.73648460 -0.29014564 -1.02502647 -0.12932203 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=0.1 energy=-149.17793917 stress="0.00028926300882395204 3.624061744890991e-05 -7.924352930365767e-05 3.624061744890991e-05 0.00021890836843248488 -3.989485252136816e-06 -7.924352930365767e-05 -3.989485252136816e-06 9.816007670956524e-05" free_energy=-149.17793917 pbc="T T T" +C 7.94526840 9.82524260 7.75673300 0.00132420 0.12626323 -0.03271964 +C 9.08742220 10.84236320 7.62378500 0.03176813 -0.34192065 -0.14416338 +C 6.62349880 10.47395780 8.16493960 0.18965369 -0.01274195 0.00232319 +C 11.60348020 9.95482940 12.15303700 -0.38639414 -0.12808488 0.10661047 +C 10.58601520 10.03532720 11.01394960 -0.02043101 0.32663665 0.30608278 +C 13.01237360 10.29516340 11.71131140 -0.08304036 -0.12881376 0.06390070 +C 9.13891920 9.83460800 11.46898880 0.33399190 -0.29352702 -0.13621155 +H 7.82388320 9.29135420 6.80074260 0.00230054 -0.02674263 -0.08383919 +H 8.23535620 9.06338040 8.49389160 0.03261825 -0.10891575 0.11607499 +H 9.17092840 11.41205640 8.55429420 0.03473338 0.15079577 0.25364969 +H 8.83012400 11.57040960 6.84630720 -0.05925899 0.18415334 -0.17463300 +H 6.71696600 10.98182600 9.13405560 0.00869928 0.06203733 0.10497639 +H 6.30613920 11.22355540 7.43122420 -0.04880401 0.12348605 -0.11997553 +H 5.82268320 9.73683580 8.25528620 -0.18228625 -0.16376473 0.01523589 +H 10.38383500 9.75094920 6.45474180 -0.02351991 -0.11319555 -0.22434371 +H 10.71328420 9.66878740 8.04895760 0.09919390 -0.17064298 0.19373177 +H 11.28474920 10.66243540 12.94922140 0.02711956 -0.00039642 -0.03447654 +H 10.70100860 11.02276420 10.53323100 -0.00870422 -0.04798135 -0.00815230 +H 10.86443820 9.28082160 10.27020420 0.04260236 -0.19122120 -0.18146740 +H 13.33704840 9.61655100 10.92041440 0.09555368 -0.17767690 -0.22275848 +H 13.06911360 11.31753900 11.33806700 0.00634759 0.32808408 -0.12551792 +H 13.71284980 10.20767040 12.54527920 0.20492509 -0.02009194 0.21569628 +H 8.86145440 10.55472340 12.23941580 -0.06193939 0.22986747 0.23921969 +H 9.00268840 8.82578440 11.87882760 -0.01963290 -0.02470534 0.05474953 +H 8.44800240 9.95475740 10.63290580 -0.18088843 0.03442999 -0.17542309 +H 12.14754500 8.52387800 13.39724860 0.43327619 -0.05794176 0.49486661 +N 10.41403800 10.30106260 7.31058220 -0.09168916 0.29726803 0.04492820 +O 11.51984760 8.60670600 12.67513220 -0.37751895 0.14534288 -0.54836444 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=0.1 energy=-149.16917535 stress="0.00021959333660999581 2.4578008122685996e-05 -1.2034378575798026e-05 2.4578008122685996e-05 0.00020703520803740843 -4.147732474514461e-06 -1.2034378575798026e-05 -4.147732474514461e-06 0.00029402139806832466" free_energy=-149.16917535 pbc="T T T" +C 7.94294820 10.07674540 7.91002560 -0.05779999 0.11274361 0.08346985 +C 8.89591400 11.23890240 7.59392460 -0.02053103 -0.22387973 -0.27643729 +C 6.56128860 10.54519580 8.37571840 0.34595194 0.26030873 -0.00462171 +C 11.53325040 9.85566660 12.05050060 -0.07593759 -0.12744127 0.16445965 +C 11.44396660 8.45259300 11.46418880 0.01871044 0.11610727 -0.19732592 +C 11.76635500 9.83772260 13.56030820 -0.26530377 0.17195258 -0.19681736 +C 11.29726260 8.43768020 9.94232840 0.00603519 -0.09292426 0.27990178 +H 7.84451160 9.44190180 7.01575300 -0.01034721 -0.06064257 -0.08707558 +H 8.39889680 9.44870320 8.69053220 0.04311023 -0.06865893 0.04939949 +H 9.02201920 11.85530220 8.48657620 0.02080867 0.19198066 0.30745973 +H 8.43136500 11.89059840 6.83433900 -0.00779318 0.02450265 -0.02363328 +H 6.64614960 11.17877960 9.27408680 -0.01225466 -0.04644364 0.00102458 +H 6.07190340 11.14831480 7.60076220 -0.09344906 0.06442724 -0.10625687 +H 5.90626100 9.70766580 8.61535720 -0.17959953 -0.23643213 0.06831858 +H 10.16748340 10.31315220 6.27134460 -0.01451295 -0.14672934 -0.22548972 +H 10.71074460 10.30181520 7.80944300 0.09104068 -0.09987756 0.13439518 +H 12.37046140 10.38215520 11.56518680 0.19350398 0.13724508 -0.12506495 +H 12.34133500 7.89902480 11.76263820 0.18986976 -0.09261647 0.05694490 +H 10.59242400 7.94338720 11.93067340 -0.19144627 -0.09956461 0.08801190 +H 10.94917000 9.30599540 14.06169520 -0.09528895 -0.07606322 0.07131709 +H 12.70844860 9.34606480 13.80514180 0.28223212 -0.14564177 0.06447425 +H 11.80567520 10.85944100 13.96292780 0.01720184 0.08146617 0.03873709 +H 12.14542100 8.93311880 9.46018880 0.19175927 0.10990893 -0.10770942 +H 10.38500460 8.95713860 9.64865440 -0.21822132 0.13835873 -0.08199225 +H 11.23967140 7.41553740 9.55587560 0.01132953 -0.16794592 -0.05612074 +H 10.33222040 11.42261220 12.06896440 0.00980928 0.18531221 0.07172862 +N 10.23539940 10.87716080 7.11551100 -0.11584267 0.23869498 0.09076998 +O 10.30036880 10.52127300 11.71396800 -0.06303477 -0.14814743 -0.08186759 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=0.1 energy=-149.2701564 stress="0.00019546650845749254 -4.318275469870095e-06 6.840837556677947e-06 -4.318275469870095e-06 0.0002807420755992597 1.0424393779794693e-05 6.840837556677947e-06 1.0424393779794693e-05 0.00020519138510200386" free_energy=-149.2701564 pbc="T T T" +C 8.08966220 9.89182180 8.21801700 0.28207316 -0.04846651 -0.03121457 +C 9.19817420 10.92578460 7.96198320 -0.06657993 0.00301740 0.02136225 +C 6.72046600 10.52405520 8.39876780 -0.06182953 -0.02902908 -0.03618959 +C 11.49682020 9.84841300 11.84668800 -0.28391195 0.28981396 -0.32867178 +C 10.06613880 9.31498980 11.73129880 0.32424579 0.09937541 -0.05554847 +C 11.54670740 11.26241620 12.42475540 -0.00253265 -0.16366971 -0.63882997 +C 9.98411960 7.90070940 11.17214540 0.12209608 0.13395380 -0.12062045 +H 8.07477680 9.18448860 7.37337960 -0.02875187 -0.05405068 -0.09483366 +H 8.35995500 9.29183160 9.10053760 -0.00771762 -0.02955047 0.08727691 +H 9.22845900 11.63753380 8.80297980 0.00260394 0.05219522 0.06578628 +H 8.92013320 11.52411900 7.07857560 -0.04379914 0.05469056 -0.08379694 +H 6.70614240 11.19749480 9.26160780 -0.00073522 0.14532071 0.18814807 +H 6.43810540 11.11601020 7.51980900 -0.04009263 0.09061898 -0.13825774 +H 5.93793600 9.77288120 8.55365240 -0.09662729 -0.10689327 0.02545969 +H 10.55996300 9.66194560 7.08441480 -0.00114054 -0.10240302 -0.12909789 +H 10.94307560 10.05158840 8.63803600 0.00854147 0.01402080 0.04128048 +H 12.07068540 9.17229400 12.49130300 0.21963118 -0.25073003 0.21767483 +H 9.61605080 9.35947160 12.72844460 -0.10536167 -0.01416747 0.23315544 +H 9.49519720 10.01525660 11.10321420 -0.06031482 0.04936820 -0.09495443 +H 10.98789060 11.95688640 11.77731320 -0.01587956 -0.02377812 0.03052092 +H 11.12083880 11.28925840 13.42081640 -0.22063186 0.01380395 0.49967517 +H 12.57797080 11.61963360 12.49067480 0.25515302 0.09071070 0.03715179 +H 10.53518480 7.19140140 11.80125640 0.06900085 -0.09516440 0.08559943 +H 10.41164000 7.85697740 10.16112040 0.01084555 -0.02263248 -0.00706212 +H 8.94682540 7.56612840 11.11295480 -0.24882906 -0.11429709 -0.00800393 +H 12.90809800 10.26174380 10.51856800 0.66656147 0.36284430 0.02210643 +N 10.55155960 10.42025240 7.76578580 0.08232839 0.03336038 0.07907028 +O 12.06303240 9.80990400 10.51171880 -0.75834557 -0.37826203 0.13281356 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=0.1 energy=-83.45699453 stress="0.0002487826278484665 1.565516540085067e-05 -2.0443688651283063e-05 1.565516540085067e-05 0.00018936130764940945 4.126054465018443e-05 -2.0443688651283063e-05 4.126054465018443e-05 0.0001301718657558881" free_energy=-83.45699453 pbc="T T T" +C 8.37892180 9.23255920 9.96252960 0.04866910 0.17857738 0.05066574 +C 9.56768460 10.20197560 9.95219480 0.04189757 -0.37775604 0.43327010 +C 7.02679680 9.94204200 9.96792180 0.08510196 -0.07026795 -0.03748088 +H 8.45399840 8.57348080 9.08694760 -0.00150519 -0.10412512 -0.16186395 +H 8.46215920 8.57773220 10.84409440 0.01015048 -0.04762968 0.09013566 +H 9.52061920 10.85598920 10.83775100 -0.00627680 0.03131792 0.01847142 +H 9.50785660 10.85644140 9.08470180 0.00742594 0.25373519 -0.36074484 +H 6.91511320 10.58266240 10.85100920 -0.00626281 0.08579573 0.11003553 +H 6.90828900 10.57571500 9.08001640 -0.00804585 0.08752270 -0.09674681 +H 6.19977960 9.22296360 9.97131500 -0.09653758 -0.07285631 0.01005112 +H 10.99591640 8.98692820 9.10731380 0.05148146 -0.11406488 -0.15664250 +H 10.97184100 8.91391840 10.73626420 -0.02298537 -0.13033581 0.15139035 +H 12.45580180 10.58754360 10.08689180 -0.08771867 -0.06066166 0.01885272 +H 13.83633140 10.61299860 10.80482240 0.25752168 -0.23926507 0.31742814 +N 10.89429800 9.55641320 9.94757720 -0.08131481 0.26619049 -0.04966762 +O 13.30514980 11.09706360 10.16551240 -0.19160110 0.31382312 -0.33715418 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=0.1 energy=-83.46004834 stress="0.00022509967710046866 -3.3981209869867555e-06 3.4029313180700736e-05 -3.3981209869867555e-06 0.00019445836742046162 -1.2430539643036091e-05 3.4029313180700736e-05 -1.2430539643036091e-05 0.00011770277231098142" free_energy=-83.46004834 pbc="T T T" +C 8.48027480 9.27992500 9.98251440 -0.25243570 -0.09115991 -0.05971705 +C 9.63161100 10.27770440 10.02262020 0.03191220 -0.10738925 0.07215162 +C 7.09711280 9.93605140 9.95503220 0.11396231 -0.06225118 -0.08279091 +H 8.59551540 8.63411960 9.09549700 0.02806189 -0.02137603 -0.05242276 +H 8.55138960 8.60953820 10.85255080 0.03388378 -0.05600725 0.11424637 +H 9.53859180 10.91936900 10.90656680 -0.00177920 0.11938342 0.17307169 +H 9.57042200 10.94735540 9.15874580 0.01218248 0.15063972 -0.22858259 +H 6.93874800 10.56362720 10.84028140 -0.02845425 0.08926554 0.11085016 +H 6.97903520 10.57419440 9.06700560 -0.00866821 0.04106599 -0.02452456 +H 6.29756820 9.18228700 9.93094520 -0.00593491 -0.00374402 0.00577794 +H 11.07621140 9.04009040 9.25900500 0.05968708 -0.21279841 -0.25991670 +H 11.09115720 9.11350980 10.88552080 0.01649041 -0.06702628 0.08859161 +H 12.55641300 10.67369760 10.12706920 -0.11587680 -0.06059311 0.00181477 +H 13.87922620 11.06833200 9.42044080 0.23674644 0.02596112 -0.42388109 +N 10.97382900 9.68013220 10.04273520 0.00145457 0.21147529 0.15128567 +O 13.45242020 11.07262620 10.28259000 -0.12123208 0.04455436 0.41404583 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=0.1 energy=-83.4659252 stress="0.0002181588131185393 -1.9159055001484643e-05 -1.7232432206016123e-06 -1.9159055001484643e-05 0.0001709557276296014 1.7847932386955973e-05 -1.7232432206016123e-06 1.7847932386955973e-05 0.00014880714579454686" free_energy=-83.4659252 pbc="T T T" +C 8.39799000 9.24173900 9.95346040 0.17819934 -0.03269549 -0.06399709 +C 9.58390820 10.21294160 9.95651660 0.05751259 -0.32705969 0.04699788 +C 7.04816600 9.94464900 9.96361880 -0.02570912 -0.12743092 -0.06443290 +H 8.47798900 8.58339380 9.07014240 -0.00863601 0.01011079 -0.00886574 +H 8.48531440 8.58249660 10.83184780 -0.00981534 -0.06087941 0.08035797 +H 9.52178220 10.86979000 10.83128620 -0.01310985 0.12853342 0.19502041 +H 9.53275140 10.86697360 9.08153120 0.00557412 0.16627630 -0.22119760 +H 6.93971320 10.58370940 10.84322420 -0.01854453 0.16324110 0.22849186 +H 6.92211180 10.57903460 9.08016580 -0.01498904 0.11658030 -0.17065497 +H 6.22059300 9.22496500 9.97460280 -0.07101581 -0.06249743 -0.00474800 +H 11.05868780 9.05577620 9.09826920 0.02293125 -0.07542880 -0.08264796 +H 10.97658400 8.90183380 10.72170760 0.00417394 -0.18315854 0.19512383 +H 12.40434540 10.69095340 10.10953820 -0.38340747 -0.27547681 0.00466711 +H 13.67800380 11.03930560 10.93522820 -0.00276583 -0.00019453 0.00770538 +N 10.91587500 9.57948300 9.96389180 -0.11919902 0.25364801 -0.12882992 +O 13.20499040 11.26504380 10.11794660 0.39880078 0.30643171 -0.01299026 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=0.1 energy=-83.45957599 stress="0.0002517744016253218 -2.2621188906066455e-05 -4.48112892598264e-06 -2.2621188906066455e-05 0.0001842406736983888 -1.5314104376175904e-05 -4.48112892598264e-06 -1.5314104376175904e-05 6.195214604394757e-05" free_energy=-83.45957599 pbc="T T T" +C 8.45387580 9.21617400 9.95370000 -0.00922232 0.38406946 0.25555474 +C 9.66650540 10.15786540 9.94702420 0.06509354 -0.55724666 0.49358000 +C 7.12078980 9.96841880 9.97393240 0.13073383 -0.33444909 -0.16596235 +H 8.50762180 8.56351700 9.07958020 -0.00784123 -0.20969890 -0.30686913 +H 8.52021460 8.55812220 10.83495200 0.02792330 -0.04436499 0.06746119 +H 9.62202300 10.81653680 10.82679020 -0.00748894 0.06739747 0.08554021 +H 9.63417540 10.80831160 9.07838980 0.00738380 0.28949519 -0.43755441 +H 7.03416620 10.60671900 10.85416740 -0.01007154 0.18260805 0.26238843 +H 7.01639860 10.60142380 9.08843460 -0.02151777 0.17476716 -0.18594431 +H 6.27348400 9.27202900 9.97713160 -0.08280191 -0.05135110 0.02948591 +H 11.09365860 8.93371060 9.10730540 0.04381977 -0.08483185 -0.09932820 +H 11.02944920 8.81527800 10.73198120 -0.03244034 -0.15253597 0.20644554 +H 12.58749660 10.43320260 10.04971880 -0.28288041 -0.13821167 -0.02258769 +H 13.62282760 11.23820360 10.87446520 0.08060729 0.18991830 0.32933440 +N 10.97819860 9.48045720 9.96246200 -0.10170635 0.31403718 -0.18928875 +O 13.50304700 10.80589280 10.02133520 0.20040927 -0.02960258 -0.32225558 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=0.1 energy=-83.4599322 stress="0.00021502594378638434 5.019777405055492e-05 2.055963716631459e-05 5.019777405055492e-05 0.00016157328514177256 -5.577587317144804e-06 2.055963716631459e-05 -5.577587317144804e-06 0.00013863501508909297" free_energy=-83.4599322 pbc="T T T" +C 8.44627920 9.25872380 9.96319120 0.32043283 -0.00247866 -0.01118560 +C 9.64008900 10.22467760 9.92547800 -0.09012130 -0.05615456 0.12960625 +C 7.09430620 9.95430800 9.98551760 -0.01131012 -0.18047870 -0.26572912 +H 8.51601700 8.58786840 9.09191720 -0.03154919 -0.04867122 -0.08999871 +H 8.55386780 8.61166300 10.84793260 -0.01910525 -0.05780696 0.10141657 +H 9.59966240 10.89928500 10.79600400 0.01456584 0.00564957 0.03397075 +H 9.56724000 10.87250900 9.04010700 0.03650153 0.03627656 -0.09491517 +H 6.99206140 10.59521380 10.85919140 -0.04363595 0.24451021 0.32360080 +H 6.95467580 10.57886540 9.09362760 -0.01784128 0.08074532 -0.08510309 +H 6.27651180 9.22279940 10.00676800 -0.07604133 -0.02690039 0.01305967 +H 11.04622680 8.98427400 9.09248000 0.04928326 -0.12864166 -0.12373369 +H 11.06555400 8.97921800 10.72082380 0.05128332 -0.35068124 0.46263103 +H 14.00179640 10.70114280 9.73402920 0.41581666 -0.27448491 -0.15053372 +H 12.46992020 10.69116000 9.96078680 -0.12282994 -0.06889664 -0.01000382 +N 10.96660440 9.58241880 9.91550280 -0.17474688 0.46136034 -0.38476869 +O 13.27733480 11.26705280 10.01518560 -0.30070221 0.36665294 0.15168653 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=0.1 energy=-83.4615973 stress="0.00025466071886398606 -4.06547437744262e-05 1.4346339661680327e-05 -4.06547437744262e-05 0.0001921453827270827 -1.731310995297729e-05 1.4346339661680327e-05 -1.731310995297729e-05 0.0001476323439808366" free_energy=-83.4615973 pbc="T T T" +C 8.38917700 9.22496980 9.97299180 -0.41029300 -0.10109575 0.06908392 +C 9.58151700 10.17394760 9.98731660 0.16130604 -0.30846826 0.19615139 +C 7.03101580 9.94338560 9.96294720 0.55260515 0.18354067 -0.01100729 +H 8.45861380 8.56905960 9.09136380 0.04027250 -0.06471619 -0.10343696 +H 8.43878740 8.55498940 10.85156520 0.06005335 0.04827435 -0.01470438 +H 9.52767660 10.82023720 10.87135320 0.01034289 0.14143106 0.14258451 +H 9.54765680 10.83529780 9.11813980 0.00002794 0.18145389 -0.25102064 +H 6.92587200 10.58808100 10.84472180 -0.04143668 0.05783911 0.11057855 +H 6.93823060 10.58616460 9.07811920 -0.03654543 0.06131888 -0.10571673 +H 6.20073740 9.24182320 9.95667600 -0.27505363 -0.26984642 0.00165205 +H 10.98722420 8.89959820 9.18853860 0.00969406 -0.11485340 -0.13470730 +H 10.98028840 8.90514560 10.81843760 0.00196067 -0.09819794 0.15616466 +H 13.83746620 10.81069840 9.36297040 0.12250000 -0.02635302 -0.18588553 +H 12.48409920 10.52309540 10.07263280 -0.12450100 -0.06271102 -0.01530586 +N 10.89968720 9.51101900 10.00132440 -0.04840418 0.25715829 -0.06585421 +O 13.35099800 10.99577040 10.17792860 -0.02252870 0.11522573 0.21142382 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=0.1 energy=-83.4679872 stress="0.00022736552591692895 -2.5566401024842618e-05 4.399989307346158e-06 -2.5566401024842618e-05 0.00017353509369096395 4.415084397167106e-05 4.399989307346158e-06 4.415084397167106e-05 0.00010617061676699758" free_energy=-83.4679872 pbc="T T T" +C 8.38391120 9.20132780 9.98600760 -0.02709352 0.13398648 -0.08440427 +C 9.60169780 10.13219580 10.02241080 -0.21356104 -0.04436127 0.01862327 +C 7.05261560 9.95947140 9.95379920 0.21885392 -0.26964566 0.34215998 +H 8.46161880 8.55259340 9.09895300 0.01097192 -0.06059274 -0.08134098 +H 8.42089400 8.53113500 10.85788100 -0.02519966 -0.05754668 0.10968064 +H 9.54796760 10.77310880 10.91184020 0.00717187 0.09315601 0.14574075 +H 9.56074420 10.81719160 9.16209300 0.06288546 0.02377968 -0.10233427 +H 6.94239080 10.58870340 10.84781860 -0.01902742 0.07823788 0.04732906 +H 6.98517100 10.60523620 9.07905560 -0.02676859 0.21283567 -0.29191783 +H 6.20275620 9.26742920 9.93463480 -0.09052623 -0.05549809 -0.03382378 +H 10.98502000 8.83955000 9.22775760 0.05012333 -0.05533140 -0.06655771 +H 11.00963500 8.89478420 10.85252480 0.06136712 -0.38316428 0.56003474 +H 12.39498400 10.61344560 10.11879220 -0.41373405 -0.29685512 -0.09554939 +H 13.40998500 11.56215940 9.42155000 0.03423509 0.06960899 -0.15295524 +N 10.90899560 9.46929220 10.02969980 -0.00989591 0.36482922 -0.55740214 +O 13.19050100 11.16967740 10.27831400 0.38019773 0.24656131 0.24271716 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=0.1 energy=-83.4559058 stress="0.0001862943486536238 -5.142361268438752e-05 -1.5630236813401891e-06 -5.142361268438752e-05 0.00016365961567275418 3.2607391296169393e-06 -1.5630236813401891e-06 3.2607391296169393e-06 0.00018974563481534483" free_energy=-83.4559058 pbc="T T T" +C 8.45316620 9.26563480 9.95480620 -0.20971572 -0.01893509 0.00230331 +C 9.62039500 10.24890400 9.92763520 0.15486191 -0.30501520 -0.11441268 +C 7.07965480 9.94271780 9.97275300 0.26031936 0.06799210 0.01532293 +H 8.52293620 8.59717440 9.08007360 0.02546391 -0.01130201 -0.05457304 +H 8.55402840 8.61604380 10.83887200 0.02116263 -0.05015903 0.08545740 +H 9.57623380 10.90962740 10.79724220 -0.00633994 0.17778346 0.24089279 +H 9.54333980 10.89395400 9.04468780 -0.00002178 0.13238106 -0.15655922 +H 6.96350940 10.58661880 10.85547160 0.00146821 0.04962975 0.05823479 +H 6.93448400 10.56911640 9.08362560 -0.00642789 0.08537325 -0.09779614 +H 6.27392500 9.20635960 9.99119460 -0.18176263 -0.17408135 0.01216149 +H 11.04080000 9.01993420 9.08295420 0.00007924 -0.05398941 -0.04439502 +H 11.06202340 9.01006800 10.71793900 0.01446780 -0.10966194 0.12665411 +H 14.04962980 10.60733640 9.85882360 0.12143335 -0.07474527 -0.02257101 +H 12.50940540 10.70418680 9.94223180 -0.62284090 -0.39687500 -0.03117731 +N 10.95583480 9.62086940 9.90678560 -0.06506687 0.17339584 -0.07683418 +O 13.32748700 11.23786000 9.99510040 0.49291935 0.50820884 0.05729177 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=0.1 energy=-83.46423106 stress="0.00015214483649017682 2.9304509496934486e-07 5.527237063026304e-06 2.9304509496934486e-07 0.00018175228387404518 -1.1669499952298893e-05 5.527237063026304e-06 -1.1669499952298893e-05 0.0001805761526188911" free_energy=-83.46423106 pbc="T T T" +C 8.43839580 9.25348780 9.98210100 0.00268766 0.23350630 -0.36273189 +C 9.59854100 10.25167760 10.00345200 -0.00690154 -0.06350087 -0.07277957 +C 7.07409900 9.93408420 9.97098200 -0.05703434 0.00298464 0.07685576 +H 8.54054280 8.61173800 9.09001240 0.01147578 -0.03217156 -0.01450075 +H 8.52004220 8.59327860 10.84750480 0.03859854 -0.23444401 0.31856961 +H 9.51367220 10.89636480 10.88700820 -0.03567253 0.12030186 0.16480262 +H 9.53561300 10.92207340 9.13160220 -0.03231536 0.01513579 -0.04797609 +H 6.93388520 10.56538100 10.86062720 0.00717848 0.03376525 0.04721745 +H 6.95028080 10.57668620 9.09016260 0.01878527 0.07549631 -0.10542341 +H 6.25847740 9.20084420 9.95782500 -0.06646129 -0.06761307 0.00327837 +H 11.08166620 9.08178080 9.18629640 0.01122596 -0.08744435 -0.16372973 +H 11.05374860 9.03776960 10.81668220 -0.02369059 0.02071073 0.00700623 +H 12.57436300 10.59771000 10.03271300 -0.55401177 -0.14250002 0.02265291 +H 13.58468160 11.73036100 10.37612320 -0.00229318 0.22500830 0.09629095 +N 10.94090280 9.66384280 10.01272140 0.12623306 -0.03330921 0.15487437 +O 13.52215980 10.84877000 9.98592920 0.56219585 -0.06592608 -0.12440683 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=0.1 energy=-83.46811783 stress="0.00025304388713247165 1.1495730096725177e-05 -7.015081766945229e-07 1.1495730096725177e-05 0.00018511504047032467 -1.3581748552250501e-05 -7.015081766945229e-07 -1.3581748552250501e-05 0.0001775604676205746" free_energy=-83.46811783 pbc="T T T" +C 8.45489440 9.25945600 9.96902900 0.14545991 0.04526911 -0.09379111 +C 9.62577260 10.24930180 10.02163160 -0.07187670 -0.08180455 -0.06958821 +C 7.09124800 9.94201980 9.95451680 0.01648049 -0.17463969 0.02844525 +H 8.57149520 8.62306360 9.07429900 -0.01984204 -0.00238670 -0.01843033 +H 8.52834660 8.58424740 10.83383340 -0.00180403 -0.09664136 0.12447117 +H 9.52473060 10.88637420 10.91121900 0.00507316 0.08652336 0.11238425 +H 9.57667480 10.92536460 9.15256020 0.02407211 0.01926918 -0.01733886 +H 6.94373500 10.55360820 10.85289560 -0.02562437 0.08464267 0.10931978 +H 6.98830920 10.59664320 9.08373560 -0.03342668 0.14832448 -0.16586593 +H 6.27769400 9.20432660 9.91400480 -0.02926369 0.00149097 0.00790255 +H 11.10880920 9.08143160 9.20708460 0.03102521 -0.08576845 -0.08187444 +H 11.04792720 9.00568960 10.83796900 0.01999569 -0.13940948 0.15336514 +H 13.67633680 11.59086840 10.53118520 0.05775233 0.30988054 0.22816986 +H 12.61325380 10.56841040 10.04001420 -0.17230246 -0.07122305 0.00429062 +N 10.96533260 9.64481700 10.04774080 -0.03162270 0.19140109 -0.09743007 +O 13.56259360 10.83554060 9.94353920 0.08590378 -0.23492814 -0.22402966 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=0.1 energy=-124.97591656 stress="0.00026152692815526075 -5.830203660902153e-05 -1.1222838834723308e-05 -5.830203660902153e-05 0.00034892399673193387 1.546857548553239e-05 -1.1222838834723308e-05 1.546857548553239e-05 0.0002795963030444939" free_energy=-124.97591656 pbc="T T T" +C 7.47739160 8.42098120 8.56332320 -0.38292017 -0.03940433 0.07380012 +C 8.66609940 9.32706740 8.27171820 0.08220805 -0.04291093 0.08146953 +C 6.16350340 9.19863840 8.74162920 0.16050505 -0.40912280 -0.34874097 +C 11.21708460 10.88584440 10.42581420 0.07443446 -0.05940736 -0.07970230 +C 11.84002300 12.08492280 9.75509480 0.10811716 0.24093048 -0.00282310 +H 7.37037080 7.67460600 7.75902860 -0.00005721 -0.00873480 -0.06151572 +H 7.68163780 7.84866220 9.48159060 0.06086217 -0.05685868 0.09838411 +H 8.70873040 10.10097180 9.05205880 0.02446015 0.10505896 0.11853531 +H 8.50160060 9.86588500 7.33247600 -0.02045070 0.11962963 -0.21807455 +H 6.23540240 9.90802040 9.56290720 0.02975826 0.27488994 0.32808786 +H 5.91720200 9.76070140 7.83238100 -0.03504739 0.10195134 -0.10980769 +H 5.31934140 8.52567700 8.94679200 0.00822601 -0.02449778 0.03146794 +H 10.04931740 8.12080200 7.34533380 0.02182425 -0.10203024 -0.14958789 +H 10.09353940 8.03000800 8.97063800 0.02525682 -0.15823762 0.18951586 +H 11.47455480 9.95758840 9.89509060 0.00950945 -0.04703877 0.00216235 +H 10.13331180 10.94832340 10.49464840 -0.24686001 0.02005380 0.03484316 +H 11.52193580 13.02717200 10.22601580 0.00100378 -0.03648453 0.01532723 +H 12.93412940 12.03455500 9.78852360 0.05235448 -0.03194600 0.00787894 +H 11.53045720 12.10916020 8.70340520 -0.05357450 -0.03240494 -0.07327149 +N 9.98008720 8.68017320 8.19425960 0.00228712 0.21309323 -0.03736804 +N 11.69356140 10.69067560 11.84312540 -0.16023077 0.02166282 -0.25207193 +O 12.89481440 10.84384860 12.06736440 0.50856430 0.06069095 0.10292059 +O 10.84831360 10.35968060 12.68179580 -0.27023075 -0.10888237 0.24857068 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=0.1 energy=-125.05059827 stress="0.00031623072851170146 -1.0711247297711161e-05 0.00010760585803200356 -1.0711247297711161e-05 0.00027018865734281477 7.156136128284715e-05 0.00010760585803200356 7.156136128284715e-05 0.00025592383803182755" free_energy=-125.05059827 pbc="T T T" +C 7.52937880 8.52145500 8.43384180 0.24141765 -0.02220787 0.05260341 +C 8.86955120 9.16307220 8.82274060 -0.39178827 0.08344348 0.07639616 +C 6.34194800 9.42156820 8.72777180 -0.22438876 0.16273874 -0.02046919 +C 11.63498540 9.90693580 11.13315000 0.17931685 0.12956883 0.01696673 +C 13.14801680 10.00027760 11.23809160 -0.43242933 -0.31090400 0.30730419 +H 7.55415920 8.25829680 7.36736840 0.00236222 -0.03625970 -0.17932532 +H 7.42663560 7.57148020 8.98099740 -0.01844532 -0.10839873 0.06295179 +H 8.82799000 9.43709980 9.88924320 0.01273686 0.00395770 0.09206948 +H 8.98774220 10.11104780 8.28118660 0.03897644 0.14412600 -0.08676910 +H 6.30119700 9.69541520 9.79132620 0.01026505 0.00468584 0.08384374 +H 6.39662080 10.36149140 8.15522480 0.01843109 -0.01453014 -0.00692704 +H 5.38526640 8.93903600 8.47562980 0.03789206 -0.00844522 -0.00806637 +H 10.21212060 8.20453060 7.60055340 0.02417056 0.00468448 -0.09642233 +H 9.96305960 7.43782220 9.02057860 0.00636187 0.01246628 0.01888154 +H 11.17461580 9.30155360 11.91932880 -0.00251609 -0.02815105 0.07005395 +H 11.32010820 9.51272160 10.15398480 -0.05206218 -0.06888602 -0.13506270 +H 13.54823680 10.68285000 10.50387580 0.20456356 0.36249936 -0.40753847 +H 13.45591000 10.32414680 12.23526240 0.07819137 0.10287706 0.18210618 +H 13.56818160 9.00671080 11.06297380 0.10323280 -0.18739690 -0.05279793 +N 10.06875920 8.36619300 8.59901460 0.22529153 -0.21009138 0.02586327 +N 10.96955720 11.26197200 11.23018660 -0.09867613 -0.71365748 0.25614851 +O 9.91997520 11.32408600 11.88214500 -0.36694026 0.01037275 0.19993251 +O 11.48292580 12.19995380 10.63194080 0.40403643 0.68750797 -0.45174298 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=0.1 energy=-125.03932328 stress="0.0003677400495994056 7.557804079024545e-05 3.2880270075153006e-08 7.557804079024545e-05 0.0003030150195036475 4.253196502516335e-05 3.2880270075153006e-08 4.253196502516335e-05 0.0003753394427261886" free_energy=-125.03932328 pbc="T T T" +C 7.69933420 8.55545080 8.63429660 -0.03760933 0.03400379 -0.08501411 +C 8.83024900 9.54813800 8.38707600 0.35918106 0.08277194 0.05207650 +C 6.33506180 9.22763540 8.71466340 -0.20052711 0.05241553 -0.11603885 +C 12.26430680 10.87944820 10.79523840 0.16016625 -0.05890461 -0.16235350 +C 12.61067800 12.28389000 11.24256080 0.04410268 0.15147755 0.00427336 +H 7.70053640 7.79626560 7.83713600 0.00798821 -0.09376701 -0.07787709 +H 7.90337900 8.02190280 9.57179940 0.03088598 -0.10773125 0.17848191 +H 8.79007000 10.34773280 9.14723440 -0.00765954 -0.03928296 0.02538655 +H 8.69211420 10.04684640 7.41759520 -0.05982759 0.06022985 -0.12250276 +H 6.30525680 9.96977540 9.52293600 0.02042226 0.07591956 0.09209349 +H 6.08285140 9.75540020 7.77875020 0.04958708 -0.03686915 0.02631733 +H 5.53097840 8.50257140 8.90569300 0.00000851 -0.03568843 -0.00053827 +H 10.32485780 8.35362900 7.62001700 0.03709006 -0.21133891 -0.25706007 +H 10.32309080 8.43324980 9.24442920 0.05408993 -0.10636580 0.13180587 +H 13.06567540 10.16009940 11.00190800 -0.04655495 -0.00508529 0.00304890 +H 11.99020100 10.83171580 9.72957580 -0.02447584 -0.01776059 0.02167864 +H 11.78999460 12.97896140 11.03840460 -0.09241505 0.03892668 -0.02994661 +H 12.83855420 12.31765960 12.31449160 0.01457095 -0.02436282 0.10234318 +H 13.50003460 12.63468080 10.70248500 0.02150105 -0.02920369 -0.05588925 +N 10.20050740 8.99387300 8.39920300 -0.21773403 0.35503207 0.22850173 +N 11.05013620 10.36814300 11.52544380 0.46047322 -0.20444373 -0.03645976 +O 11.17408900 9.32627120 12.18254480 0.00747705 -0.25040278 0.11879742 +O 10.01244900 11.01735480 11.41420300 -0.58074087 0.37043007 -0.04112458 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=0.1 energy=-124.97125007 stress="0.0002932124298290098 -5.360957018403648e-06 -5.364366130688206e-05 -5.360957018403648e-06 0.0003292051220524214 1.1952177900610145e-05 -5.364366130688206e-05 1.1952177900610145e-05 0.00029271314654799385" free_energy=-124.97125007 pbc="T T T" +C 7.62349700 8.56249280 8.53960660 -0.09168635 -0.02364561 -0.05712621 +C 8.80454260 9.51328700 8.34475060 -0.02244420 -0.16408539 -0.05338473 +C 6.31705080 9.28519540 8.84280180 -0.05866206 0.23294777 -0.13035632 +C 11.44233060 9.73953540 11.39952340 0.03153529 -0.21477152 -0.10066478 +C 12.61563720 9.45750060 10.47329920 0.05987205 -0.02034172 0.54653698 +H 7.50287220 7.92876900 7.64489600 0.03363803 -0.00365641 -0.06727027 +H 7.85886460 7.87495180 9.36456800 0.06242367 -0.12668774 0.14766871 +H 8.91843820 10.13856320 9.23856620 0.01500269 0.12453081 0.18558635 +H 8.59045420 10.20266740 7.52108620 -0.06091205 0.17727295 -0.17180914 +H 6.41041920 9.92261640 9.73200540 0.03432522 0.05811492 0.09344670 +H 6.01193180 9.93858900 8.00698060 0.05461637 -0.03850524 0.03369595 +H 5.49357280 8.58852060 9.02449480 -0.12188946 -0.15963439 0.02406135 +H 10.08068460 8.42707100 7.15231820 -0.03538174 -0.08675941 -0.29407051 +H 10.27431860 8.13446040 8.73070640 0.04157902 -0.14346583 0.18207275 +H 11.66625420 9.46419780 12.43907780 0.02721623 0.00694647 0.04728715 +H 10.51883880 9.24188300 11.08291960 -0.00856621 0.01382099 0.00250980 +H 12.36154400 9.69419700 9.44724980 -0.13086110 0.11345722 -0.47709951 +H 13.49647120 10.02867280 10.78819740 0.03947668 0.04074556 -0.00746338 +H 12.86232540 8.39106060 10.53363980 0.01228433 -0.11363656 -0.01201002 +N 10.09591260 8.88289340 8.06128540 0.14951104 0.13904351 0.10988423 +N 11.11799820 11.20939560 11.45088720 -0.14651200 -0.02333324 -0.05035630 +O 12.03541940 11.97903180 11.74275040 0.35751624 0.21688553 0.09465518 +O 9.95328540 11.55359480 11.21156080 -0.24208167 -0.00524265 -0.04579399 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=0.1 energy=-125.07725225 stress="0.00035236176378488824 -2.7681598535531445e-05 5.633910071345862e-05 -2.7681598535531445e-05 0.0002716634635341697 0.00011655743042034532 5.633910071345862e-05 0.00011655743042034532 0.0002860816991394711" free_energy=-125.07725225 pbc="T T T" +C 7.57701240 8.52578460 8.56554860 -0.01412435 0.14168138 -0.06213621 +C 8.88313900 9.28184180 8.84318920 -0.43254174 0.18673033 -0.18898995 +C 6.33424480 9.41048740 8.70218500 0.08552273 -0.39266109 0.37983590 +C 12.09872500 10.22584720 10.76590260 -0.09888522 0.35063375 -0.33641591 +C 12.07169580 9.24377620 11.89576540 0.02801043 -0.25712474 0.29381352 +H 7.61836680 8.09256100 7.55233660 0.01758193 -0.02455600 -0.06187920 +H 7.51073420 7.67471460 9.26027180 -0.02625166 -0.09677275 0.08536963 +H 8.83408300 9.72177500 9.84566940 0.00020014 0.08374976 0.23042698 +H 8.96489380 10.13560760 8.14788840 0.01845619 -0.00957325 0.00351843 +H 6.26485360 9.83304220 9.71738000 0.00218721 0.01593176 -0.02148229 +H 6.35809540 10.23879340 7.99964800 0.01536199 0.35499771 -0.30408698 +H 5.41465860 8.83776240 8.52107080 -0.03995085 -0.01281481 -0.02723909 +H 10.23264720 8.14506080 7.79431140 -0.00451722 0.04067322 0.02577835 +H 10.04968380 7.67615340 9.34518360 -0.00075134 -0.03193928 0.06254565 +H 11.74016640 9.76838780 9.82681280 -0.04273832 -0.05112347 -0.05480178 +H 13.07328800 10.68278600 10.58846200 0.20594943 0.04634365 -0.01206421 +H 12.36249440 9.70160480 12.84921420 0.03353669 0.03897552 0.05942198 +H 11.07682380 8.80573440 12.02331080 -0.09662076 -0.02779600 -0.00883791 +H 12.77880600 8.42933620 11.67916660 0.01029907 0.00907570 -0.02011503 +N 10.10930020 8.50465900 8.74678520 0.37497103 -0.26042588 -0.13217028 +N 11.15974620 11.40331980 10.95875620 -0.11641782 -0.90465274 0.48295602 +O 10.15959880 11.22247760 11.67142520 -0.11629230 0.04962296 0.04898290 +O 11.42885140 12.44095360 10.36710540 0.19701472 0.75102427 -0.44243052 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=0.1 energy=-124.96170995 stress="0.00042834265654015467 -8.382475331149209e-05 -2.5692654271440984e-05 -8.382475331149209e-05 0.00025933965993869536 -2.569000787157161e-05 -2.5692654271440984e-05 -2.569000787157161e-05 0.00037588392701629416" free_energy=-124.96170995 pbc="T T T" +C 7.81295500 8.64071020 8.84150740 -0.16655178 0.18175964 -0.49101730 +C 8.74058740 9.66424660 8.17009580 0.14087310 -0.12494146 -0.03432949 +C 6.41636140 9.20649940 9.08596980 0.01445953 0.14592927 -0.04810327 +C 11.20566720 10.83992440 12.36543720 -0.42831676 -0.39259678 -0.36769629 +C 9.80378500 11.29731660 11.96546300 0.37743778 0.43551621 0.21401817 +H 7.74143280 7.75645540 8.18500560 0.02015588 -0.05520571 0.01344278 +H 8.26169580 8.29951200 9.77564220 0.16875186 -0.11420528 0.34476349 +H 8.81954620 10.55282580 8.81176180 0.01148904 0.15893741 0.11005307 +H 8.27053080 10.01826680 7.23479460 -0.01041017 -0.03791678 0.00049840 +H 6.44470640 10.05959540 9.77997080 0.02321550 0.05975042 0.04623897 +H 5.95697700 9.56852020 8.15127440 0.05095462 -0.02505379 -0.00446845 +H 5.73984740 8.46203820 9.51214420 -0.13515897 -0.17932797 0.10809289 +H 10.08008420 8.37142720 7.29823040 0.02480461 -0.07486747 -0.05726089 +H 10.62639680 9.01492160 8.70300700 0.15586336 -0.07874647 0.26696281 +H 11.16564880 10.03299480 13.09956600 -0.00116722 -0.12747636 0.16940528 +H 11.83616320 11.65013780 12.71073060 0.22749025 0.30933298 0.07954880 +H 9.86282240 12.10121920 11.21741940 -0.03556522 -0.03579502 -0.01302119 +H 9.21839580 10.47388540 11.56810000 -0.19787803 -0.31816321 -0.13389828 +H 9.29651540 11.69839560 12.85453440 -0.02583453 -0.01934099 -0.01894378 +N 10.10268780 9.22548160 7.85752920 -0.26250031 0.15293690 -0.25029817 +N 11.89207380 10.23930000 11.15378680 0.27412033 0.86555705 0.28126256 +O 11.53555900 9.11439160 10.80520320 -0.19891192 -0.61108821 -0.18751286 +O 12.73875040 10.94223560 10.58303000 -0.02732096 -0.11499437 -0.02773725 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=0.1 energy=-124.89996575 stress="0.00047543225266865664 2.6374245792514816e-05 -1.8152093609678516e-05 2.6374245792514816e-05 0.00021087691307797172 -6.002645323333881e-05 -1.8152093609678516e-05 -6.002645323333881e-05 0.0002743355971456702" free_energy=-124.89996575 pbc="T T T" +C 7.73630180 8.58361240 8.62091220 -0.07750265 0.20553415 -0.26014813 +C 8.81351560 9.55272880 8.10125400 -0.12745101 -0.10559283 0.05585747 +C 6.37025140 9.25907100 8.78986200 0.38683326 -0.12307909 0.40657626 +C 11.20118480 10.15344520 12.29103300 -0.19961078 -0.20765317 0.07412623 +C 9.72839580 9.90270180 11.96833360 0.16409636 0.17715358 0.35734502 +H 7.64826060 7.75164660 7.90228480 0.00643494 -0.06965332 -0.02096956 +H 8.06833560 8.13654500 9.56759160 0.03446315 -0.05761691 0.17343418 +H 8.91438740 10.39491300 8.79922880 0.03577241 0.13249548 0.10820156 +H 8.45027380 9.99917780 7.16090340 -0.01917421 0.00407488 -0.10503160 +H 6.41854020 10.04565920 9.55887320 -0.01412941 0.04682076 -0.00129609 +H 6.03998780 9.72390360 7.86325780 -0.11175119 0.16185824 -0.36506612 +H 5.60369020 8.54460580 9.10199460 -0.15222664 -0.13635833 0.04384757 +H 10.08582620 8.10103880 7.40126360 0.02490967 -0.23521080 -0.13495294 +H 10.65442580 8.86653440 8.73772680 0.20427258 -0.03205989 0.29869052 +H 11.76804240 9.21489300 12.34202660 0.02186871 0.03527386 -0.04903799 +H 11.33085240 10.72880340 13.21147900 -0.01370518 0.06739789 0.07995242 +H 9.18991560 10.85453960 11.89280720 -0.07664733 0.05623407 -0.04491647 +H 9.62214420 9.35061040 11.03642680 -0.04011979 -0.15775711 -0.25327365 +H 9.27023920 9.31713220 12.77882500 0.04152013 -0.00321875 -0.03208232 +N 10.14384760 8.99998080 7.87221780 -0.14347931 0.22001991 -0.21845400 +N 11.82088320 10.97306260 11.19100000 -0.04940011 -1.02232979 -0.15373802 +O 12.19257360 10.35092640 10.18214820 0.03717499 0.01863413 -0.07987358 +O 11.87754880 12.18389400 11.34648680 0.06785140 1.02503304 0.12080925 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=0.1 energy=-124.99404581 stress="0.00036714186336478095 -4.181588292465989e-05 1.638007299525813e-05 -4.181588292465989e-05 0.00027254721753583087 2.0252648539958026e-05 1.638007299525813e-05 2.0252648539958026e-05 0.0003048463906283459" free_energy=-124.99404581 pbc="T T T" +C 7.32650360 8.20296460 8.49045540 0.14223889 -0.12423013 0.02382543 +C 8.47399320 9.20885800 8.45179400 0.30698054 0.00069605 -0.01111828 +C 5.96812620 8.86195980 8.68284420 0.12314572 -0.06429140 0.23581266 +C 11.32402560 10.68599900 10.54815780 -0.02827320 -0.08945773 0.12197421 +C 10.89723220 11.92646140 9.80838300 -0.00575125 0.12339763 -0.17488949 +H 7.33951280 7.61793540 7.55768280 -0.02928985 -0.05964216 -0.08712104 +H 7.51941580 7.48247680 9.30519980 -0.02810609 -0.00837761 0.01059432 +H 8.46196160 9.80835700 9.37590860 -0.00322146 0.02345860 0.12639364 +H 8.31275800 9.92877920 7.63938860 -0.07668798 0.11804399 -0.16413412 +H 5.93249820 9.42272080 9.62728180 -0.00394299 0.06917368 0.06174358 +H 5.74615520 9.55868380 7.87381520 -0.07229289 0.22383947 -0.24910607 +H 5.16789940 8.12045320 8.71545240 -0.21001443 -0.16695160 -0.00908353 +H 9.92303200 8.21798000 7.38015920 0.03591789 -0.23516567 -0.45654931 +H 10.00256600 7.93741480 8.98497940 0.02401348 0.03126889 -0.06904184 +H 12.05511840 10.10454380 9.97875800 0.12465462 -0.09828738 -0.11980769 +H 10.49698540 10.02316720 10.81123520 -0.09586775 -0.04617504 0.01696719 +H 10.15050900 12.49422180 10.37374060 -0.09366128 0.05873761 0.07823454 +H 11.75100640 12.58405400 9.60658600 0.02788125 -0.00342071 -0.00918812 +H 10.45129700 11.62123080 8.85180980 0.00308061 -0.01253151 -0.00869055 +N 9.83516480 8.66686660 8.28241040 -0.22897109 0.20706347 0.61468444 +N 12.01725680 10.99200320 11.85629720 -0.05777492 -0.03519069 0.02248748 +O 12.80308700 11.94275360 11.88208620 0.23189640 0.29447004 -0.07486618 +O 11.77509120 10.25074200 12.81735240 -0.08595422 -0.20642780 0.12087875 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=0.1 energy=-124.96036691 stress="0.00032471393805523697 0.00011185280553558307 -1.0912467310420513e-05 0.00011185280553558307 0.0003163746514706352 -5.756277354362454e-05 -1.0912467310420513e-05 -5.756277354362454e-05 0.0002797187926610894" free_energy=-124.96036691 pbc="T T T" +C 7.52389100 8.42927780 8.53716940 0.43272633 -0.09169034 -0.08334710 +C 8.68037200 9.37591680 8.16829240 -0.20704346 -0.32664862 -0.22482684 +C 6.20145760 9.14991120 8.67842600 -0.27634700 0.08973505 0.18070028 +C 10.74486320 10.94695740 10.81215400 0.14398885 -0.40765877 0.23551942 +C 9.87553160 10.07370680 11.71213640 0.33483095 0.11108714 -0.01100953 +H 7.45589260 7.62819880 7.78130400 -0.00981726 0.00688908 -0.02888645 +H 7.78536500 7.92551280 9.48246520 -0.00515761 -0.03184163 0.10090221 +H 8.67490760 10.21713960 8.86809640 0.00173460 0.26854139 0.22065889 +H 8.49424540 9.81302140 7.17508000 -0.02121101 0.05735943 -0.03929438 +H 6.25684480 9.93791640 9.44632580 0.00518720 0.01456480 0.01828666 +H 5.90298980 9.63271640 7.74219220 -0.04479402 0.09102378 -0.19006934 +H 5.38988820 8.46866100 8.96895520 -0.02177599 -0.03272411 0.00742260 +H 10.14950120 8.18177820 7.34624120 -0.02738887 0.02365119 -0.05213397 +H 10.17302340 8.21491620 8.97142760 0.03858907 -0.12778088 0.25732086 +H 10.30882440 11.92974080 10.66957500 -0.17318455 0.39628739 -0.04677238 +H 10.96244880 10.47279800 9.85464640 0.03567321 -0.08522260 -0.22481453 +H 10.32448440 9.08301800 11.85380780 0.03687946 -0.07067026 -0.00938890 +H 9.74571720 10.54379460 12.69055680 -0.04384006 0.06661583 0.14388337 +H 8.89574200 9.94648120 11.25448760 -0.29109737 -0.04474016 -0.13301665 +N 10.02114420 8.79845920 8.15134440 0.12714781 0.05943442 -0.15851633 +N 12.07915260 11.18919940 11.48241600 -0.27523721 0.04016798 -0.05357762 +O 12.07319760 11.94127060 12.46489020 0.02719499 0.14095095 0.20436144 +O 13.07075600 10.61159120 11.02767680 0.21294192 -0.14733103 -0.11340173 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=0.1 energy=-124.91512735 stress="0.0003413281987144073 6.210478839113017e-05 -3.3267767927724345e-05 6.210478839113017e-05 0.00026271363252687406 2.041096441893605e-05 -3.3267767927724345e-05 2.041096441893605e-05 0.00033073404836940685" free_energy=-124.91512735 pbc="T T T" +C 7.65229900 8.51386200 8.77868900 -0.17325563 0.10972700 -0.01572337 +C 8.81258180 9.50826660 8.71131920 0.00864933 -0.13984642 -0.07610311 +C 6.28772280 9.20434380 8.84136160 0.26028153 0.05999569 -0.04332725 +C 10.90736800 11.33383760 11.78249660 0.28960355 -0.25319450 0.13340225 +C 10.70573800 10.05946760 12.57627400 0.03260819 0.24906135 0.01579690 +H 7.69574860 7.84684900 7.90577860 0.01788823 -0.07076225 -0.13459895 +H 7.78438540 7.86909440 9.65740960 0.03769145 -0.11858433 0.18822379 +H 8.76320180 10.17092620 9.58527500 -0.01365226 0.14171883 0.20515714 +H 8.68003160 10.16268860 7.83982640 -0.02891028 0.11940938 -0.14052705 +H 6.22332800 9.87279700 9.71019780 -0.00930327 0.07031079 0.09556201 +H 6.11544000 9.81378780 7.94446620 -0.02004024 0.07226327 -0.08199788 +H 5.46936620 8.48685740 8.91456900 -0.19965480 -0.20067042 0.02361522 +H 10.28922500 8.40722000 7.79353060 0.01460783 -0.07609291 -0.20691520 +H 10.34129520 8.31992320 9.41817920 0.02895285 -0.11757059 0.20438711 +H 11.31761220 12.14563100 12.39796620 0.01032221 0.05962177 0.03304739 +H 10.00135840 11.70280640 11.30352840 -0.19187489 0.06410033 -0.14905924 +H 10.30063160 9.26454420 11.94925460 -0.09442246 -0.19606537 -0.14288832 +H 11.64365400 9.70744620 13.01639860 0.08344586 -0.01920939 0.01921333 +H 9.99341540 10.25557780 13.38785000 -0.06106402 0.01098188 0.05395730 +N 10.15987800 8.95401920 8.64226120 0.07882646 0.17460796 0.04565422 +N 11.92659060 11.18664020 10.65581420 -0.65258248 0.72435399 0.03548423 +O 12.67902180 10.22332400 10.66643660 0.52227930 -0.65621220 0.00309495 +O 11.92353620 12.10203760 9.82085880 0.05960355 -0.00794387 -0.06545544 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=0.1 energy=-137.83908488 stress="0.00026565658521934663 2.4454650936322043e-05 -6.493269134588536e-05 2.4454650936322043e-05 0.00017049511049762039 3.361014591082467e-05 -6.493269134588536e-05 3.361014591082467e-05 0.00014790607160506135" free_energy=-137.83908488 pbc="T T T" +C 9.34177640 9.44643400 12.49209160 -0.03650134 0.04032320 -0.04582584 +C 10.49288080 10.44854320 12.40976940 0.24567668 0.07064952 -0.03277994 +C 7.97409380 10.12382080 12.55654800 0.00445559 -0.27506089 -0.09719541 +C 10.00662180 9.44976880 7.06833780 0.26914505 0.04225037 -0.03947271 +C 10.10955840 10.59645740 8.08025180 -0.36245452 -0.14664351 0.02099676 +C 11.01851100 9.57348480 5.92492280 -0.04838583 -0.11356076 0.22364986 +H 9.39545500 8.77681600 11.61734080 -0.03216686 -0.05426157 -0.09044289 +H 9.48802620 8.79696580 13.36519100 0.02130241 -0.13258510 0.17561795 +H 10.51791360 11.05185780 13.33246440 0.00766632 0.00710876 0.04759388 +H 10.29630600 11.15401920 11.58997040 -0.04216033 0.05120096 -0.08920140 +H 7.88447820 10.75642920 13.44335440 -0.01185469 0.13927851 0.21945595 +H 7.82460920 10.76029320 11.67848700 -0.03674859 0.13835444 -0.14871504 +H 7.15633180 9.38784880 12.58395440 0.00431312 0.00652183 0.03082749 +H 11.88146740 9.41232880 11.31216000 0.03105892 -0.33234063 -0.59338465 +H 12.05354200 9.20245080 12.91739520 0.05980242 -0.09986429 0.08667085 +H 10.14763180 8.49275920 7.59658380 0.02019420 -0.07175413 0.03068045 +H 8.98921440 9.42325500 6.66028900 -0.23342896 0.02644849 -0.08050356 +H 10.02903300 11.55324640 7.54680460 -0.01415215 0.15865476 -0.04731340 +H 11.10137340 10.59171800 8.54537860 0.24312212 -0.00750572 0.11002777 +H 10.87477380 10.50745980 5.37085000 -0.02019589 0.15432588 -0.09211275 +H 12.04838180 9.56755360 6.30796920 0.08357900 0.02191483 0.02172712 +H 10.92766340 8.74379880 5.21466880 -0.01813779 -0.08519206 -0.08752180 +H 9.13682120 9.72572860 9.66744580 0.01560156 -0.48547887 0.27014936 +H 8.16984040 10.66645540 8.75841420 -0.17713153 0.00494733 -0.06307381 +N 11.83930100 9.89325340 12.19701560 -0.20468296 0.41925749 0.58498567 +N 9.10607000 10.59641100 9.15514960 0.23208405 0.52301113 -0.31483990 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=0.1 energy=-137.82725484 stress="0.0002019736312457369 3.151069572766044e-05 3.564367951611044e-05 3.151069572766044e-05 0.000263097341783406 -3.0489391347883037e-05 3.564367951611044e-05 -3.0489391347883037e-05 0.00011152204300096601" free_energy=-137.82725484 pbc="T T T" +C 9.28718240 9.59031400 12.22505600 -0.33235849 -0.09776892 -0.00981358 +C 10.45438840 10.57153080 12.12751160 0.06042664 -0.20378300 0.38752310 +C 7.91376880 10.26807740 12.14998300 0.46968442 0.18106178 -0.07779307 +C 9.71197840 9.25778820 7.71634820 -0.05910624 0.22313257 0.00530052 +C 10.48225860 10.53765300 8.08356320 -0.41774827 0.02622602 -0.06910457 +C 10.18962160 8.03499700 8.48882380 -0.04922066 -0.05632107 -0.09933413 +H 9.36921420 8.85545920 11.40869760 0.02570779 -0.03647663 -0.07288471 +H 9.36512240 9.00566860 13.15788220 0.05448706 0.01539277 0.03557771 +H 10.46193040 11.21395080 13.02265020 -0.01662401 0.08330193 0.03316486 +H 10.29806820 11.23990640 11.27922280 -0.05677531 0.24597407 -0.30066637 +H 7.77973320 10.98333320 12.96895820 -0.03610273 0.11801349 0.14661439 +H 7.81467880 10.82846700 11.20932040 -0.03196547 0.04126751 -0.07502132 +H 7.09965860 9.54980440 12.19566780 -0.29223936 -0.29376742 0.03476481 +H 11.84233440 9.43426060 11.13769440 0.01899279 -0.13678856 -0.26190110 +H 11.98630000 9.34006460 12.75800940 -0.03172862 0.01183227 0.07626724 +H 8.63418400 9.42659060 7.89542480 0.02611805 -0.01131168 0.01235547 +H 9.81559760 9.08670740 6.63391120 0.01990774 -0.04448426 -0.11117341 +H 11.55149140 10.36476580 7.95209700 0.39302291 -0.06243803 -0.05953526 +H 10.33930100 10.74575280 9.15405820 -0.00109483 0.02818820 0.10180697 +H 11.25556380 7.84611860 8.30927540 0.13529150 -0.03527863 -0.02722006 +H 10.05720080 8.17049280 9.56800300 -0.01761872 0.01275553 0.16357864 +H 9.63773860 7.12955640 8.20115140 -0.01467745 -0.03527173 -0.00783814 +H 9.14536600 11.97341600 7.47010920 -0.29039547 0.07164565 0.04422596 +H 10.27151560 11.61883200 6.35068020 0.07128517 -0.05297243 -0.42690215 +N 11.78514320 9.98559560 11.99066400 0.15227644 0.09137427 0.14160699 +N 10.13041600 11.75566680 7.34492860 0.22045514 -0.08350370 0.41640123 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=0.1 energy=-137.89487231 stress="0.0001941822742642782 1.3268992771461617e-05 2.8519901867737953e-05 1.3268992771461617e-05 0.00018394969454294013 3.2648847399783505e-05 2.8519901867737953e-05 3.2648847399783505e-05 0.00022010748092424047" free_energy=-137.89487231 pbc="T T T" +C 9.22681580 9.50231180 12.45669400 0.12002802 -0.06687921 -0.04274980 +C 10.37178680 10.48792880 12.70137720 0.20120266 -0.08773623 0.07391884 +C 7.85703880 10.16456980 12.47723880 0.00539614 -0.01569827 0.09071146 +C 10.19555880 10.33792420 6.79607060 0.11495560 -0.20246235 0.10257653 +C 10.23929520 9.66350940 8.17679680 -0.22763588 0.39164814 -0.02528848 +C 9.89719060 9.36106000 5.66057800 0.05878199 -0.16640548 0.49394608 +H 9.39898700 9.02745040 11.47722660 -0.01812771 -0.01053343 -0.04455852 +H 9.27801640 8.69818240 13.20751180 -0.01578470 -0.08256635 0.07131801 +H 10.32978480 10.86854740 13.73599340 -0.00386186 -0.01414534 0.04259657 +H 10.23094480 11.36106960 12.05506680 -0.05209611 0.20533085 -0.15369577 +H 7.67000420 10.68619060 13.42521440 -0.00752929 0.04698326 0.12219955 +H 7.77433200 10.90795740 11.67751340 -0.01818445 0.17023672 -0.16423318 +H 7.04911860 9.44011240 12.33547600 -0.13663593 -0.13441682 -0.01793086 +H 11.77194680 9.68104460 11.47626960 0.00989783 -0.11990150 -0.37496726 +H 11.91281860 9.16554360 13.02977300 0.03024191 -0.04499592 -0.00012760 +H 9.45027920 11.14129500 6.81087080 -0.19394025 0.17247601 0.02140915 +H 11.16436280 10.82639000 6.62124720 0.16549348 0.08009201 -0.04194125 +H 10.96718000 8.84738400 8.15797000 0.21833197 -0.22367510 -0.00174202 +H 9.26139160 9.20074700 8.38461080 -0.03684473 -0.06379016 0.02760822 +H 10.63943960 8.55166000 5.63993020 0.08193284 -0.07049130 -0.03946965 +H 8.91532660 8.89391640 5.79546220 -0.18086664 -0.07499719 -0.00339090 +H 9.90607640 9.84851440 4.69274640 0.00275707 0.23568674 -0.45160140 +H 9.83736500 11.24337320 9.43915620 -0.10896288 0.09103454 0.00751358 +H 11.42594820 11.04702860 9.13470160 0.25212328 0.13569079 -0.05207432 +N 11.72854400 9.98491300 12.44535160 -0.16537835 0.16498894 0.41329488 +N 10.56352540 10.53768700 9.31431180 -0.09529403 -0.31547334 -0.05332188 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=0.1 energy=-137.87466066 stress="0.0002845866330094935 -1.0250736271385243e-05 -2.3061402544715e-05 -1.0250736271385243e-05 0.00022656146974529617 4.0564504035484174e-05 -2.3061402544715e-05 4.0564504035484174e-05 0.00012397258668075056" free_energy=-137.87466066 pbc="T T T" +C 9.29207900 9.47490300 12.12203700 0.07083296 0.08130305 0.11154931 +C 10.43393400 10.48732720 11.96869420 0.12036684 -0.10118389 0.20298190 +C 7.91618320 10.12893600 12.23124780 0.11357977 -0.09113836 0.21768366 +C 10.16466100 10.79029100 7.87494500 -0.01601261 0.01499117 0.01663089 +C 10.10112780 9.26509140 8.01539240 0.12407148 0.14131546 0.01497460 +C 8.83017700 11.48128960 8.15808460 0.02393605 -0.57477926 0.01271258 +H 9.31404480 8.79595380 11.25956280 -0.01063855 -0.13819378 -0.16854946 +H 9.48837860 8.84476660 13.00713760 -0.02196216 0.00628796 0.01945278 +H 10.44391600 11.16753600 12.83787480 -0.01127316 0.00259076 0.00101363 +H 10.23583540 11.12306100 11.09579120 -0.01227938 0.09725167 -0.16703616 +H 7.84065400 10.74664700 13.13872000 0.00217647 0.04260590 0.01463727 +H 7.71331280 10.77650980 11.37306380 -0.04379376 0.13069170 -0.18593023 +H 7.12006120 9.37679420 12.27815760 -0.09637167 -0.06679873 -0.00067337 +H 11.80513540 9.26386640 11.05369700 0.02911810 -0.10128915 -0.09243738 +H 12.04399000 9.41350420 12.65241480 0.17847186 -0.38471442 0.62143302 +H 10.93577540 11.17270180 8.56330980 0.06437396 0.04022802 0.05288609 +H 10.51016800 11.04011620 6.86007300 0.03239744 0.02619476 -0.10782224 +H 9.34528660 8.86362640 7.33299280 -0.20983256 -0.08588730 -0.18005158 +H 9.75055260 9.01431960 9.02451820 -0.07655216 -0.04326691 0.21405194 +H 8.04418720 11.11433800 7.48169680 -0.03574358 0.01350209 -0.05979713 +H 8.49425640 11.26950780 9.18191860 -0.04029227 0.00964715 0.11111972 +H 8.89893780 12.55730100 8.04460280 0.03121408 0.48128700 -0.05413619 +H 12.09755640 8.91094860 8.34761540 0.15266853 0.07888071 0.14214244 +H 11.64376660 8.63637280 6.80894240 0.00927513 0.01189834 -0.10727667 +N 11.78744760 9.92988500 11.82776940 -0.33480934 0.50634773 -0.59174524 +N 11.34262800 8.52901660 7.77890400 -0.04292146 -0.09777167 -0.03781419 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=0.1 energy=-137.86386726 stress="0.00017756735824664955 8.37174243205634e-06 -2.3275211681331258e-07 8.37174243205634e-06 0.00019305765418394004 -3.16808829569959e-05 -2.3275211681331258e-07 -3.16808829569959e-05 0.00020207379498418906" free_energy=-137.86386726 pbc="T T T" +C 9.22560280 9.63933700 12.34433500 -0.12387871 -0.15885696 0.13685788 +C 10.40734440 10.60757960 12.28377740 -0.27881217 0.10236461 -0.09879963 +C 7.87272340 10.32740720 12.19553500 0.06677983 0.15324297 0.16260718 +C 9.93261140 9.52054680 8.40697120 0.01616419 0.02543857 -0.07289558 +C 10.34624380 10.23353580 7.11691680 -0.04416061 0.07956519 -0.13729949 +C 11.01452120 8.58051300 8.92714420 -0.09768091 -0.04141615 -0.09983145 +H 9.33839520 8.88086560 11.55475160 0.04357106 -0.06596673 -0.08526706 +H 9.25951400 9.08595860 13.30044120 0.02658884 0.01600756 0.00229195 +H 10.29238980 11.35951660 13.07670020 0.01407391 0.11909787 0.13446059 +H 10.35661400 11.16924780 11.33760700 0.01006494 0.06078848 -0.10022619 +H 7.70930240 11.07084900 12.99245560 0.01681513 -0.01002214 0.00953604 +H 7.80472760 10.85927700 11.24104180 -0.00708417 0.10800934 -0.21292164 +H 7.04131960 9.61763600 12.23401120 -0.11740177 -0.15356308 0.01818411 +H 11.87907980 9.33222540 11.65734820 0.02177707 -0.02401873 -0.06390751 +H 11.84396960 9.53907120 13.27466400 0.03094447 -0.08665895 0.21529530 +H 9.68832200 10.27586900 9.16643460 -0.02207702 0.12368035 0.14243640 +H 9.00083640 8.96581420 8.22500860 -0.11614219 -0.10929848 -0.03071942 +H 10.60120960 9.48203600 6.35283160 0.01476234 -0.07030057 -0.04819335 +H 11.27398380 10.79923520 7.29593800 0.06793850 0.05272889 0.02879597 +H 11.26196940 7.81209840 8.18219820 0.03494311 -0.06204792 -0.06937998 +H 11.93586840 9.12659340 9.15462040 0.19029565 0.11133804 0.03704575 +H 10.69838860 8.05996280 9.83681980 -0.05324925 -0.08296521 0.14626274 +H 9.13346300 11.89115900 7.17837680 -0.07654609 0.23187571 0.18880808 +H 8.50567180 10.66547320 6.30445620 -0.19401036 -0.11141638 -0.05062331 +N 11.73517540 10.03103240 12.38958760 0.28743771 -0.05706783 -0.10008580 +N 9.37249500 11.15506480 6.51914300 0.28888649 -0.15053849 -0.05243159 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=0.1 energy=-137.81880476 stress="0.00016085837644498475 9.238769189260161e-06 5.841673682222789e-05 9.238769189260161e-06 0.00022318238536114335 2.7554977039894652e-05 5.841673682222789e-05 2.7554977039894652e-05 0.00019741221778786803" free_energy=-137.81880476 pbc="T T T" +C 9.34126000 9.48557520 12.58211120 0.07166392 0.14451170 0.06565743 +C 10.46242360 10.48037500 12.92824760 -0.03445694 -0.22631049 -0.37059336 +C 7.98988500 10.16598220 12.38366820 0.18082086 0.05645955 -0.04690449 +C 10.07114880 9.65937520 8.06317960 0.01371213 0.21028297 0.07204885 +C 10.02616220 10.25408860 6.65444120 -0.06216114 0.00149079 -0.18317328 +C 10.63776700 10.62863640 9.10346020 -0.14228870 0.06455199 -0.44706843 +H 9.61929160 8.93355340 11.67152380 0.03633000 -0.04267316 -0.11161114 +H 9.27715600 8.73306320 13.38123800 -0.02477064 -0.10438026 0.11767621 +H 10.23941140 10.95936200 13.88420520 -0.07939967 0.15106269 0.30885428 +H 10.46700360 11.28590020 12.17777980 -0.01523729 0.09399184 -0.03886306 +H 7.69541260 10.73814840 13.27068560 -0.03959736 0.09027417 0.15057595 +H 8.02562380 10.86551420 11.53656820 0.00433165 0.06572059 -0.05521949 +H 7.19895460 9.44265040 12.17974260 -0.20886508 -0.19323215 -0.05153645 +H 12.09410460 9.54298780 12.09677500 0.01789915 -0.03101868 -0.15546289 +H 11.87363740 9.17725700 13.67160580 -0.01322242 -0.01632251 0.06176390 +H 9.05510760 9.35911600 8.35193860 -0.18641643 -0.07822269 0.06604745 +H 10.67021840 8.74045680 8.04437500 0.13187044 -0.19235783 -0.01241875 +H 11.03798800 10.57757860 6.36267480 0.07622662 0.01060844 -0.01700805 +H 9.41211060 11.17060820 6.66065460 -0.01800068 0.02242405 0.02925118 +H 11.64906220 10.94768120 8.83302840 0.22604591 0.04412667 -0.03697635 +H 10.02353700 11.53621660 9.17519820 -0.08338535 0.07626843 0.02312355 +H 10.67972600 10.17910860 10.09034320 0.01726545 -0.17878859 0.36504272 +H 8.56456640 9.10012240 5.79123120 -0.52671547 -0.16936029 0.10686927 +H 10.06959380 8.53627260 5.52101140 0.06189029 -0.11748815 -0.01843457 +N 11.81936380 9.94220520 12.99467140 0.08948072 0.00623219 0.16861275 +N 9.51095840 9.38810100 5.58453180 0.50698005 0.31214875 0.00974677 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=0.1 energy=-137.95153705 stress="0.0002389247945765556 -5.839162723101446e-06 2.743683151365081e-05 -5.839162723101446e-06 0.00020833120747532508 -9.29624724680042e-06 2.743683151365081e-05 -9.29624724680042e-06 0.00016656060669937347" free_energy=-137.95153705 pbc="T T T" +C 9.26753940 9.53690240 12.20961540 -0.07577832 0.05663844 -0.07141854 +C 10.44775820 10.52093460 12.15096820 -0.25189699 -0.04024826 0.14699382 +C 7.89904940 10.22165540 12.15277120 0.38068060 0.17848641 -0.15897183 +C 10.09446200 10.07299720 7.08792680 -0.08673764 0.21661571 0.01911955 +C 10.22077960 9.81478060 8.58938880 0.10324284 -0.12579737 -0.13617409 +C 9.37296600 11.38854580 6.78089220 0.08937071 -0.14794676 0.11784006 +H 9.36910080 8.83584420 11.36768040 0.00897966 -0.06027143 -0.07913869 +H 9.34803920 8.92951900 13.12222100 0.01915928 -0.08864259 0.14430934 +H 10.44892240 11.14146900 13.06080460 0.03596742 0.05471541 0.08213869 +H 10.26967200 11.22052300 11.32164140 0.03777604 0.09176869 -0.14900507 +H 7.76665360 10.91303720 12.99246640 -0.04511574 0.11518853 0.15532913 +H 7.80519740 10.81520200 11.22715760 -0.03165936 -0.02327873 0.02229592 +H 7.07753060 9.50517400 12.17526280 -0.21194564 -0.21343719 0.01322790 +H 11.73354580 9.29379660 11.17868540 0.04740830 -0.13058845 -0.12707475 +H 12.00895520 9.36610380 12.78840940 0.12665579 -0.28979941 0.41402188 +H 11.09877440 10.08776360 6.64276360 0.17425841 0.01006921 -0.06196282 +H 9.56346280 9.23752380 6.61561820 -0.11618309 -0.19475358 -0.07980575 +H 9.22228660 9.78037360 9.03875820 -0.23686835 -0.00129483 0.10898961 +H 10.73100600 10.66579380 9.05593280 0.11660248 0.17585338 0.08940152 +H 8.34622720 11.37891240 7.16917120 -0.10511055 -0.00610732 0.04283303 +H 9.89265500 12.23661460 7.24487340 0.05571494 0.10361628 0.05305032 +H 9.32134940 11.58137620 5.70585580 -0.01809428 0.01743782 -0.19487693 +H 11.85974640 8.57093040 8.57079120 0.11377791 0.01213168 -0.05556410 +H 10.43980300 7.76470500 8.65718380 -0.02560084 -0.01897104 -0.00333872 +N 11.77121520 9.92822860 11.98191320 -0.08917868 0.33240744 -0.36783522 +N 10.93040040 8.59705320 8.99359360 -0.01542491 -0.02379204 0.07561574 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=0.1 energy=-137.88114784 stress="0.00031448808668073656 1.1652760224823275e-05 2.3902820389975323e-05 1.1652760224823275e-05 0.00014682909920539017 -0.00010578219517107563 2.3902820389975323e-05 -0.00010578219517107563 0.00013079952439660515" free_energy=-137.88114784 pbc="T T T" +C 9.29666740 9.48600160 12.05485740 -0.19015621 0.32414933 0.37403202 +C 10.45904740 10.47053480 11.94860940 0.29192543 0.02235472 -0.15237157 +C 7.93094940 10.17939000 12.02274640 0.33203272 0.01737204 -0.15970277 +C 10.39687760 10.71275700 7.86193300 -0.06255914 0.01337364 -0.11964483 +C 9.84143140 9.31294660 8.11276360 -0.22769109 -0.19527726 0.15815617 +C 11.90650280 10.80168700 8.05599400 -0.12983768 -0.05499773 0.11222332 +H 9.36346900 8.76641420 11.24094120 0.02259805 -0.32069100 -0.36075477 +H 9.39988920 8.90967400 12.98857360 0.00283453 -0.05841149 0.05267314 +H 10.43039300 11.18282260 12.78708800 -0.01936546 0.02798969 0.09509874 +H 10.33569480 11.08517140 11.04103060 -0.03563924 0.01076770 -0.06474069 +H 7.80438500 10.85570160 12.87248820 -0.01233297 0.14519224 0.20661370 +H 7.82120620 10.78539060 11.11103440 -0.01532200 0.02617878 -0.07707174 +H 7.11535400 9.45839480 12.04327060 -0.26326786 -0.22061120 0.00786814 +H 11.88062140 9.22592920 11.14854240 0.04412788 -0.48654605 -0.53947483 +H 11.99909480 9.37751380 12.76393400 0.04938344 -0.05530679 0.05547265 +H 10.12365220 11.02216540 6.83852500 0.00811929 0.02033761 -0.04178711 +H 9.88850300 11.41766320 8.53523060 -0.06160864 0.12456780 0.11566627 +H 10.15185300 8.96901960 9.11516320 0.02723867 0.02622627 0.01311554 +H 10.29751020 8.60101540 7.40672540 0.01626370 -0.03137922 -0.06614473 +H 12.18774900 10.59469500 9.09708700 0.03120011 -0.00557384 0.10617386 +H 12.42726640 10.07636380 7.42415280 0.12908182 -0.14860664 -0.16168763 +H 12.28475740 11.79522280 7.80640080 0.09622125 0.21724181 -0.05094740 +H 8.05476480 9.38991160 7.09729680 -0.09080456 0.04369180 -0.11046707 +H 7.91742540 9.77757320 8.67736160 -0.21592034 0.31134458 0.31095924 +N 11.81195220 9.89202520 11.90106080 -0.22700147 0.54628669 0.54450033 +N 8.37962100 9.14734360 8.03371800 0.50047981 -0.29967347 -0.24775798 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=0.1 energy=-137.83575491 stress="0.00024835258786969316 7.277311283058263e-05 2.068393682055656e-05 7.277311283058263e-05 0.00020915776428735667 1.654455548525253e-05 2.068393682055656e-05 1.654455548525253e-05 0.0001395337736786928" free_energy=-137.83575491 pbc="T T T" +C 9.35068080 9.46617660 12.38357860 0.08525945 0.08506047 0.08660648 +C 10.46292700 10.45226480 12.77397160 -0.11331715 -0.06348054 -0.07831546 +C 7.98258620 10.13527280 12.27062080 0.19816806 -0.25840067 -0.47011157 +C 10.53845020 10.60727160 7.66528660 0.08743766 -0.38596984 0.15812069 +C 9.60718680 9.42245940 7.35744660 0.01304566 0.18789942 0.11594432 +C 10.78671440 10.78004940 9.16257320 -0.15365721 -0.02017645 -0.16391936 +H 9.62079460 8.98837240 11.42975340 -0.00449796 -0.02447973 -0.11155918 +H 9.31790700 8.65587980 13.12878480 -0.01478415 -0.07105023 0.07899362 +H 10.24517620 10.86549760 13.76955540 -0.03542106 0.05533053 0.12140639 +H 10.44362160 11.30783740 12.08211820 -0.00886725 0.08185199 -0.04903776 +H 7.70519480 10.63242920 13.19357300 -0.14010601 0.24627284 0.46250178 +H 7.98603940 10.88960560 11.46969540 -0.01844164 0.06907209 -0.01453325 +H 7.19927220 9.40638300 12.02878960 -0.08676945 -0.05401429 -0.00475506 +H 12.09307500 9.60539120 11.86504060 0.06569955 -0.05437747 -0.25326969 +H 11.89999960 9.12473080 13.40741340 -0.00458437 -0.10870929 0.14282128 +H 11.49648800 10.44848260 7.14416600 0.05969826 0.00503840 -0.05488834 +H 10.10494520 11.52069080 7.24997840 -0.13547339 0.28402208 -0.13914022 +H 8.65078160 9.57472080 7.88779700 -0.02980767 -0.00568147 -0.02209624 +H 10.03753500 8.50437540 7.78381320 0.07117327 -0.11050396 0.04174343 +H 9.84668440 10.97144620 9.69572220 -0.10089611 0.02356886 0.05453843 +H 11.22733200 9.87587840 9.59755600 0.07947502 -0.17022362 0.04493503 +H 11.46219640 11.61130240 9.37311260 0.15856250 0.20218059 0.04529073 +H 10.17303940 9.00647160 5.42891160 0.10268142 -0.03164801 -0.06750760 +H 8.87342800 9.98950160 5.53226280 -0.11433475 0.18080941 -0.12760552 +N 11.82789340 9.93426620 12.79086780 0.06599980 0.09580429 0.13989276 +N 9.31066260 9.17055120 5.95010960 -0.02624248 -0.15819539 0.06394433 +42 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2,4-trimethylbenzene perturbation=1.0 energy=-251.48846671 stress="0.0004530854467452731 -9.184393161755467e-05 4.607394655599259e-06 -9.184393161755467e-05 -4.0524726897824925e-05 0.0002670027663906354 4.607394655599259e-06 0.0002670027663906354 0.00026709636406148715" free_energy=-251.48846671 pbc="T T T" +C 10.29104600 10.74166040 11.76287880 -0.39105921 -0.71140715 0.40815631 +C 9.79257160 9.46404600 12.01391780 -1.53580894 -1.61260998 0.22858834 +C 12.54758060 9.90289460 11.92076640 1.48871152 -2.86550208 0.81192554 +C 11.67699360 10.91303240 11.75447820 -1.65365213 1.55854344 -0.70764375 +C 10.65692020 8.37584620 12.25063360 2.78209283 2.26892669 -0.61787977 +C 12.08735120 8.57073860 12.19549400 -2.62306707 2.18345365 -0.36327450 +C 9.32434880 11.83830680 11.55749520 1.05395273 -0.46893289 -3.29092433 +C 8.24258500 9.16879680 12.04735420 1.40769779 -0.67229355 1.62536357 +C 14.01932920 10.15644920 11.89676780 1.04103427 -0.83534202 0.79685717 +C 9.98375980 9.60268100 8.15775060 0.31338605 -0.62276209 0.05623808 +C 8.84289440 8.82044020 8.29841820 -2.12068389 1.04258832 0.76564488 +C 8.61757400 11.61466840 7.76597920 0.38721301 -0.86642777 0.46043077 +C 9.85782820 10.96331740 7.87671480 -0.82656103 -0.12406652 -0.02477094 +C 7.55249160 9.46901800 8.24148780 0.98585778 -1.65608423 -0.13376245 +C 7.45881600 10.80194900 7.98129300 -0.24207772 2.71763472 -0.60740924 +C 11.32055000 8.93482740 8.34157840 0.49003225 0.72647400 -1.55848133 +C 8.88278500 7.40242520 8.70589900 1.40510720 -1.40682408 -1.97897716 +C 8.60639580 13.08712200 7.45805340 -1.75129208 -0.09462429 -0.92350955 +H 12.04503840 11.89930520 11.50640120 0.24458087 0.46611912 0.03293964 +H 10.28805240 7.42053360 12.43332520 -0.82700763 -1.76939177 0.37441964 +H 12.79048400 7.79690520 12.36070300 0.64661312 -0.97586264 0.16318910 +H 9.82566040 12.75297680 11.38369060 0.83538844 1.35570018 -0.26277392 +H 8.67603520 11.70394620 10.65601340 0.38253775 -0.25390556 0.22079930 +H 8.66663520 12.01980760 12.30271760 -2.20289920 0.26819252 3.00657002 +H 7.78820680 9.79877520 12.86649060 0.12192604 -0.49309436 -0.64157267 +H 7.77300200 9.41829560 11.10231060 -0.25892256 0.00101051 -0.37649819 +H 8.08136000 8.05284820 12.32750120 0.10122022 1.66084050 -0.54783968 +H 14.28853120 11.09081200 11.40994680 0.11433537 0.13450805 -0.47609815 +H 14.45509320 10.24632760 12.92523240 -0.42196928 0.02765089 -0.23407516 +H 14.58274920 9.27389300 11.49190180 -0.31045828 0.69826046 -0.17740319 +H 10.75452500 11.52887020 7.75756820 0.80824866 0.57628153 -0.09872411 +H 6.64145900 8.85192420 8.35705980 0.35467994 0.26064374 0.07182111 +H 6.48000400 11.34168760 7.91994840 0.49951444 -0.59854514 0.08706717 +H 12.13006860 9.64498180 8.10701520 0.00245176 0.03982909 0.09185856 +H 11.50290360 8.57508100 9.32856140 -0.03545441 -0.36722851 1.15087157 +H 11.48404520 8.08520080 7.64772840 -0.26233054 0.07965120 0.12867069 +H 9.41429180 6.79540720 7.84374240 -0.79988570 0.68503609 1.48437918 +H 9.44788160 7.20867640 9.61961900 0.26301991 0.07432605 0.20792841 +H 7.89586960 6.98650520 8.82917700 -0.61340008 -0.24765389 0.02857664 +H 9.33811560 13.69162400 7.93881800 1.14606514 0.24460388 0.74233131 +H 8.73552820 13.27768180 6.36915140 -0.08052429 -0.14767260 0.22832101 +H 7.64338660 13.56551880 7.73756400 0.08138695 -0.28004350 -0.15132994 +42 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2,4-trimethylbenzene perturbation=1.0 energy=-251.369317 stress="0.00020767875756036 0.0002375899292613121 0.00012928101515835078 0.0002375899292613121 -0.0003996628472086116 -0.00016986478673250655 0.00012928101515835078 -0.00016986478673250655 0.0004401904139930888" free_energy=-251.369317 pbc="T T T" +C 10.25045360 10.78375140 11.96405060 -1.40549788 2.14670670 -0.38545041 +C 9.73476040 9.56492280 12.31399740 -1.42886938 -1.33237077 0.14212521 +C 12.47219920 9.97076560 12.06885780 2.66335305 -1.19686513 0.39391367 +C 11.60963400 10.96900560 11.83802060 -0.90947333 2.35045554 -0.62252382 +C 10.60255460 8.52899880 12.52952060 1.81125075 -0.64236189 0.28570861 +C 11.97146840 8.74409640 12.44590260 1.34346338 -2.19618596 0.24922344 +C 9.30593120 11.94538900 11.68514160 0.70944574 0.65259692 -1.46788713 +C 8.27977600 9.26569540 12.44059020 -1.83531232 1.79218765 -0.17759309 +C 13.96774140 10.17569940 12.00139280 -0.20862528 0.82662339 -1.25246891 +C 8.11186980 10.14378480 8.15922820 -0.59773834 -0.60660519 1.25506770 +C 8.74406200 11.10147860 7.33940360 -1.90613356 -0.91985479 0.08603046 +C 10.17426360 8.81379920 8.25470920 1.47993040 -1.03082808 0.84199278 +C 8.87938380 9.02222900 8.62059520 -3.49113855 0.64633796 0.87856252 +C 10.01574920 10.78959720 6.97019600 3.59669721 1.88475173 -1.89186043 +C 10.80980360 9.74566320 7.44334060 -0.92919273 -0.22509659 -0.33845276 +C 6.62807720 10.33015420 8.63297420 1.04799835 -1.33066048 -1.39943740 +C 7.97082380 12.26645980 6.79162420 1.44773792 0.41751808 -1.02791440 +C 10.90624480 7.62282360 8.82459260 2.14899141 1.26773619 -0.37872073 +H 11.94630140 11.97443860 11.54071460 0.11466298 -0.25044123 0.05785515 +H 10.30459660 7.53211620 12.78282360 -0.63796556 -0.58573807 0.19450424 +H 12.74458860 7.89504480 12.63063480 -1.41949332 1.19355560 -0.22376396 +H 9.87607960 12.92186240 11.45073120 -0.79103143 -1.31069381 0.34014613 +H 8.63691880 11.71543560 10.81417500 0.59613157 0.08950205 0.08124877 +H 8.56824740 12.13082460 12.44697360 -0.19893604 0.17495279 0.98252314 +H 7.78982440 9.88579240 13.25000360 0.40689320 -0.23625204 -0.49841652 +H 7.66858380 9.52095500 11.51841600 0.67081827 -0.09069332 0.57779987 +H 7.99660600 8.25696780 12.69151940 0.36976998 -0.82474987 0.10065565 +H 14.21563000 11.04253340 11.35121340 -0.18093098 0.09064638 0.45412291 +H 14.40516560 10.33041880 12.97389580 0.29880095 0.12777808 0.66851297 +H 14.51461620 9.38672700 11.49682980 0.00850785 -0.80913981 0.03674117 +H 8.30661380 8.33813400 9.34703140 1.06874240 0.65190118 -1.02722403 +H 10.58902180 11.50869480 6.26903620 -1.01461523 -0.78403991 0.85258720 +H 11.83880260 9.58876560 7.11191280 -0.05367668 0.17697378 0.03074739 +H 6.31303280 9.51367260 9.32710460 0.14985991 0.43818886 -0.43474194 +H 6.50593020 11.28066260 9.10300140 -0.13240193 0.96028704 0.64226902 +H 5.95862180 10.35125560 7.72726780 0.30915072 -0.18524941 0.63626895 +H 7.10655920 11.99823720 6.17757340 -0.22624802 -0.27373323 0.03805073 +H 7.63974600 12.88655000 7.60603500 -0.38785339 0.62007286 0.50323579 +H 8.64059140 12.88566780 6.11931440 -0.53707841 -0.40592812 0.63662146 +H 10.55832620 7.32305660 9.78892380 -0.48541789 -0.24498282 0.84675891 +H 10.89397400 6.78826360 8.15514580 -0.25230411 -0.90532957 -0.64850909 +H 12.02493500 7.85514420 8.94123380 -1.21227166 -0.12097270 -0.03830925 +42 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2,4-trimethylbenzene perturbation=1.0 energy=-251.12367354 stress="0.00026272291989245334 -0.0004975374747398137 -1.4971058551599107e-05 -0.0004975374747398137 0.0007692623921728368 0.0001888249248381493 -1.4971058551599107e-05 0.0001888249248381493 0.001095281535891951" free_energy=-251.12367354 pbc="T T T" +C 10.21565520 10.79391260 11.95018060 2.57244572 -1.47338510 -0.32133582 +C 9.71784740 9.40458880 11.92715080 3.03636024 2.27350156 -0.12151920 +C 12.55024100 9.95625500 11.81194460 0.89783234 -0.50562631 -0.58265433 +C 11.67818580 11.02829540 11.85808100 -3.50264307 -1.75351858 0.43299049 +C 10.69899500 8.34707940 11.83417140 0.05747077 4.23208785 0.25437974 +C 12.07790440 8.62683780 11.79057580 -1.66053146 0.83620179 -0.05787089 +C 9.30767720 11.97562580 12.01810840 -0.22210636 -0.70765870 -3.00423793 +C 8.27248520 9.19758940 11.95497900 -1.36671643 0.87420012 1.32481457 +C 14.04360240 10.22356040 11.76073580 0.98659829 -1.20497155 0.68381847 +C 9.84800800 10.69173180 7.92648420 2.13052526 -2.60061452 -0.27189605 +C 10.04321540 9.23786080 7.83270900 -1.38385113 1.72411187 -0.24368764 +C 7.56055280 10.38834260 8.54652620 -3.97887251 -1.98725965 0.88454426 +C 8.61212080 11.15370580 8.29904060 1.93065184 3.92592494 -0.07250396 +C 8.88862080 8.45126120 8.02401100 1.31953704 -0.71302615 -0.18528850 +C 7.66786560 9.01066120 8.38055100 1.61392264 0.36831213 -0.31583800 +C 11.04868760 11.58651520 7.70764500 -1.87443518 1.13022492 -1.61576291 +C 11.35739160 8.66278980 7.43550040 0.17280512 0.70743727 -0.96725804 +C 6.20150620 10.96858420 8.97360580 0.37937417 0.33917276 -0.31276045 +H 12.03964700 12.02591220 11.88344880 0.35020599 1.06894683 -0.04899910 +H 10.30386800 7.41103360 11.73343340 -0.74234381 -2.86021962 -0.17523601 +H 12.73890640 7.80713960 11.65514100 0.87410043 -0.72748709 -0.01682429 +H 9.84778520 12.92629400 12.03739640 -0.03811751 0.06017647 0.07064709 +H 8.63015320 11.93274180 11.05363080 0.92485909 0.34942666 1.53859343 +H 8.67243680 11.84577120 12.84280240 -1.27362613 0.21176765 1.45702777 +H 7.82539400 9.53318260 12.99012100 0.55054611 -0.49430847 -1.61476786 +H 7.73230900 9.76620180 11.14867840 0.33101378 -0.43444174 0.57701686 +H 8.10317880 8.14391380 11.85013040 -0.64291341 -0.85120044 -0.13897331 +H 14.32552180 11.15351820 11.22068400 -0.17074744 -0.33235598 0.29477453 +H 14.38133080 10.28380240 12.84781960 0.01025152 0.21332222 -1.03915788 +H 14.65339760 9.33911660 11.31982360 -0.96372417 1.22381804 0.46807359 +H 8.50418180 12.26732680 8.45773480 0.11015848 -0.84722089 -0.24585658 +H 9.03689420 7.34473480 7.90692720 -0.42202297 0.76532438 0.15073233 +H 6.87779480 8.35333980 8.55045300 -1.66017301 -0.96950660 0.34877629 +H 10.70398800 12.63948280 7.88549040 0.37284774 -0.43399092 -0.45005176 +H 11.81594040 11.42919500 8.39920480 1.46427764 -0.59931890 1.39621530 +H 11.51020220 11.48042280 6.67518240 -0.55406338 0.18283814 0.82659194 +H 11.71072220 9.12776140 6.46520760 -0.22989128 -0.40113555 0.65703464 +H 12.11791380 8.90730960 8.16921240 0.45816902 0.06081087 0.40981104 +H 11.33874480 7.58432320 7.30145500 -0.11913617 -0.35924028 0.00304425 +H 6.34516660 11.83508580 9.67132600 -0.21765817 -0.44506488 -0.46568248 +H 5.64770160 11.30530080 8.06408720 0.21829247 0.11522734 0.42798485 +H 5.54612260 10.22148620 9.45302360 0.26132791 0.03871810 0.06129154 +42 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2,4-trimethylbenzene perturbation=1.0 energy=-251.09839408 stress="-0.0002577399486667132 0.00046277326755010407 -9.153886537600888e-05 0.00046277326755010407 0.00028923381728577027 6.28911311598637e-05 -9.153886537600888e-05 6.28911311598637e-05 0.00018347554581917415" free_energy=-251.09839408 pbc="T T T" +C 10.36215800 10.82931300 11.85090660 -1.60459727 -2.53519184 0.59863295 +C 9.82148340 9.44818940 11.88908260 1.48005679 3.10161094 -0.09782062 +C 12.57719340 9.93767160 11.75326220 3.94730470 -0.00708834 -0.39749816 +C 11.73498380 10.99733440 11.79012960 -1.68985348 2.43398321 0.11757443 +C 10.77407320 8.46352560 11.83623960 -2.33447503 -2.44338965 0.27548292 +C 12.11924960 8.65850020 11.75884100 0.00948298 -1.14625656 0.13763233 +C 9.38099000 11.93563980 11.92790760 1.28696678 2.08343132 -1.48714167 +C 8.37442080 9.20971680 11.97738960 -1.24281979 -0.36182483 2.50830714 +C 14.10126820 10.15401700 11.70407480 -1.07453910 2.14559838 1.61815974 +C 7.95590500 9.95293040 8.33901840 0.46394209 -2.69713181 -0.75722473 +C 8.75674940 8.76494620 8.19225340 0.33323410 0.01899467 1.07406493 +C 9.90382740 11.29403700 7.92767800 3.06212910 1.39148449 0.60096479 +C 8.54750820 11.17183100 8.15652720 0.86618612 -0.44408504 -0.01193365 +C 10.16576060 8.90087100 8.02322640 -1.04023896 0.98984953 0.23019215 +C 10.78180960 10.16967920 7.92719340 -3.65885660 -0.34019634 -0.28443738 +C 6.49251580 9.77207560 8.50856740 -0.86824555 2.13106057 -0.40592447 +C 8.12254460 7.36418320 8.41650840 1.78498743 1.64052274 -2.23014541 +C 10.58506460 12.72966940 7.89747060 0.07881712 -2.61038661 -3.27831728 +H 12.03949460 12.07194480 11.79842120 0.39168072 -0.78266681 -0.06459786 +H 10.34395180 7.42847420 11.90785320 0.58904757 0.49086565 -0.17712875 +H 12.73979540 7.76148820 11.76124380 0.39433863 0.24530165 -0.09298615 +H 9.92426440 12.94053840 11.92112660 -0.45181547 -0.89749400 -0.01090882 +H 8.77775980 11.94105620 10.99831120 -0.16286414 0.00262434 0.22858431 +H 8.72767460 11.98625780 12.77365620 -0.60658841 -0.42510845 0.82255556 +H 7.91151560 9.54914160 13.03213840 0.93191411 -0.45398856 -1.89360552 +H 7.82241840 9.76157860 11.22721780 -0.34500304 0.15139920 -0.41619914 +H 8.13975060 8.12351760 11.93021980 0.02988610 0.38598265 -0.21499237 +H 14.36050760 11.10228300 11.19069180 -0.07132412 -0.37704120 -0.16960600 +H 14.50866860 10.31889740 12.74193000 -0.32161470 -0.23757286 -0.47973543 +H 14.62027860 9.33859260 11.30177800 0.83776805 -1.37198812 -0.87865811 +H 7.93594500 12.02049700 8.21792040 -0.85960613 1.54847865 0.05419412 +H 10.78020880 8.02466460 8.02148840 0.39293793 -0.73647687 -0.10560719 +H 11.79703180 10.24943020 7.68656160 1.65105736 0.28691703 -0.05899978 +H 5.99305980 10.78853120 8.61960260 0.38768214 -0.86126583 -0.04107029 +H 6.03319240 9.33043260 7.61196360 -0.01316297 -0.25177149 0.07213574 +H 6.22459880 9.20884420 9.38284340 -0.20529397 -0.64252523 0.59163440 +H 7.75288860 7.21942960 9.37472140 -0.84028862 -0.11803180 2.19536544 +H 7.32432880 7.22072560 7.70614440 -0.61778141 -0.22863746 -0.43413105 +H 8.88744680 6.61846480 8.22586960 0.24103410 -0.41132287 -0.07113176 +H 9.87956180 13.40620720 7.45851060 -0.55973093 0.82371246 -0.24289811 +H 10.88646900 13.06800060 8.83105700 0.59359187 0.57925001 2.11683639 +H 11.50212180 12.72258880 7.18672080 -1.18534609 -0.06962491 1.06038234 +42 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2,4-trimethylbenzene perturbation=1.0 energy=-251.13000377 stress="-0.0005058017196601949 0.00028369714306094565 3.661337909843504e-06 0.00028369714306094565 8.527824474918215e-05 -6.815022674933294e-06 3.661337909843504e-06 -6.815022674933294e-06 0.00015872932278403648" free_energy=-251.13000377 pbc="T T T" +C 10.21289260 10.88553900 12.73669540 1.76468475 -1.16714026 -0.35975415 +C 9.75196120 9.56402780 12.94403860 -1.06666348 1.52034501 0.36721695 +C 12.53167240 10.07259300 12.63682200 0.54624631 -2.68717164 -0.25670456 +C 11.62432900 11.04602760 12.54006440 -2.65080797 3.77724622 -0.01738070 +C 10.68748860 8.54151300 12.99933780 -0.71215048 -1.33557062 0.17275811 +C 12.04577560 8.77277720 12.83631920 -1.04361189 0.30258892 0.29437538 +C 9.30648800 12.03463760 12.63922360 0.86615215 1.51928815 -1.87366838 +C 8.25508400 9.33597080 13.13295160 0.15086418 0.40597294 -2.05019836 +C 13.95749760 10.27322260 12.43004080 1.87400413 1.40157783 1.04254094 +C 9.28846220 8.88661380 7.21584400 1.57131701 -0.82368187 3.26794599 +C 9.83982740 9.66049540 8.36839800 -0.97020607 -0.80760735 -2.38134558 +C 8.29311540 10.93707580 6.30172120 -0.34884817 -0.44629100 -1.68250678 +C 8.58480680 9.55639480 6.29613440 -2.43628955 -0.76914956 -3.42023066 +C 9.62740680 11.02315000 8.35000600 -1.47224529 -0.40368214 -1.83333886 +C 8.83418680 11.63922380 7.31293040 1.34804315 1.81505513 2.27374414 +C 9.48041060 7.34787520 7.17842500 -0.32505406 2.31272554 0.76040300 +C 10.58123720 8.95668640 9.41754880 1.29771017 0.25937558 0.00360001 +C 7.49485940 11.58583360 5.15420700 4.32127022 0.61264551 -0.50263772 +H 11.93794460 12.11258240 12.32586420 -0.05828250 -0.99266647 0.18899155 +H 10.25723920 7.50990180 13.16690760 0.74225946 0.79410888 -0.16749180 +H 12.69337020 7.94018080 12.87861200 0.99412311 -0.94788303 0.02761550 +H 9.83909860 13.01951020 12.44807600 -0.30433446 -0.92870772 0.41458566 +H 8.60621000 11.96023620 11.79958980 -0.12478769 -0.28473505 -0.36595458 +H 8.67619240 12.13596300 13.46638680 -1.05062098 0.28792306 1.81945473 +H 7.78148640 9.90604440 13.93039580 0.08076190 0.08558825 0.40161739 +H 7.67114600 9.61174520 12.18010640 0.73443549 -0.09104407 0.94078558 +H 8.08031240 8.28299060 13.22918300 -0.30770912 -0.88881602 0.47826990 +H 14.17281360 11.17654020 11.84771160 -0.04811380 0.11679351 -0.18772727 +H 14.50359740 10.45205520 13.40117820 -0.42357736 -0.08500764 -0.38831977 +H 14.50967740 9.46462020 11.98594000 0.04425565 -0.78966282 -0.48075431 +H 8.10406200 8.93757760 5.42224860 0.85978899 0.96196938 1.35479041 +H 9.97145080 11.64505340 9.12189160 0.68764043 0.83815288 1.24439770 +H 8.72220280 12.75461400 7.38208820 -0.04918164 -0.83233017 -0.13492811 +H 9.01105140 6.95512880 6.32577740 -0.72258465 -0.67571380 -1.48499527 +H 10.51831540 7.12558000 7.15284480 1.32221203 -0.39007440 -0.07409445 +H 9.06713860 6.84757960 8.04510280 -0.26127937 -0.08635138 0.57595963 +H 9.97431300 8.23795880 9.92929440 -0.51149395 -0.76078920 0.46794646 +H 11.47660600 8.43266960 9.02008260 -0.27911392 -0.03892703 0.02472583 +H 10.96031920 9.65688000 10.15648340 0.08017989 0.24158243 0.38413745 +H 7.95183680 11.25460360 4.13995560 -0.68467387 0.51185001 1.34267891 +H 6.53169300 11.26301160 5.20261020 -3.19544924 -0.80081787 -0.04730364 +H 7.57667700 12.70213420 5.23323280 -0.23886950 -0.73096810 -0.13920628 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=1.0 energy=-178.75365018 stress="0.00021832175395577962 0.0003512869447058655 5.73569036066164e-05 0.0003512869447058655 -0.000547851734075185 4.809736891649443e-05 5.73569036066164e-05 4.809736891649443e-05 6.435088283120702e-05" free_energy=-178.75365018 pbc="T T T" +C 9.29670400 10.71583500 8.75556600 -0.89508559 2.13293264 0.28619286 +C 8.75792020 9.40554060 8.65849700 1.90605115 2.31034737 -0.22376345 +C 11.59544300 9.94547300 8.81381360 1.49315890 0.65746019 -0.23039536 +C 10.67547480 10.98364600 8.82191760 -1.72774770 -0.12013160 0.23792768 +C 9.69765640 8.44514200 8.55924800 3.18106065 -2.62047688 0.50341143 +C 11.15823340 8.66046140 8.65916900 -4.85639269 1.52507274 -0.13693615 +C 8.31830700 11.91400560 8.83101960 -0.92313740 -1.66547393 0.86241706 +C 7.35665540 9.15648820 8.56797180 -2.90892997 -0.92225614 1.06056686 +C 13.06268520 10.30522380 8.92733740 -0.48321459 -1.83312729 -0.34241101 +C 10.59738900 9.53198440 13.21996960 -0.03572625 -0.18021682 2.67392599 +C 9.54748000 10.54820580 12.92685040 -3.07791274 -1.11620253 0.57855095 +H 10.97466700 12.02248660 8.95710560 0.19727055 0.07561410 -0.11489509 +H 9.34981660 7.39346820 8.52499240 0.23517894 0.26719942 -0.19913689 +H 11.78035460 7.85704340 8.64084620 1.88573842 -2.38214750 -0.09755244 +H 8.76983100 12.87192740 8.88840440 0.87926197 1.02523911 -0.07687194 +H 7.58411620 11.92470720 8.02162300 0.05896462 -0.08300920 -0.51853946 +H 7.63525040 11.87054980 9.73206040 0.68308363 -0.24422859 -0.36235664 +H 6.74522580 9.54993520 9.43429300 0.58541485 -0.14961005 -0.47473864 +H 6.84858240 9.54282080 7.69461620 -0.02838900 0.54285012 -0.65678031 +H 7.13931120 8.07797260 8.53141060 0.09289457 -0.10063338 0.10224596 +H 13.30757380 11.08784260 8.24168660 0.35662727 0.64341190 -0.76701486 +H 13.25864680 10.67185740 9.91009460 0.36527914 0.27851087 1.10305644 +H 13.68214240 9.39486740 8.73210940 -0.11580548 0.64122108 0.12768163 +H 10.22877900 8.77041620 13.99191280 0.09756416 0.78424554 -0.43575784 +H 11.47395980 10.05522600 13.70450060 -0.37591510 -0.44321344 -0.53466021 +H 9.18645640 11.04882900 13.88085460 0.41228082 -0.28472097 -0.82555054 +H 8.58917100 9.97875080 12.50069080 1.24920017 0.59641440 0.76842689 +H 10.34098300 8.42739480 11.63218160 -1.27028943 -0.64400283 -0.58755314 +H 10.29293960 11.10122580 11.22752020 0.35249573 -0.61740323 -0.77279931 +O 11.02476000 8.89198520 12.09055940 2.41688125 -0.03378584 -1.07485760 +O 9.91812540 11.49942340 12.01311180 0.25013912 1.96012072 0.12816717 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=1.0 energy=-178.63553049 stress="0.000286885611756394 0.00036176076499642805 -5.198916830930205e-05 0.00036176076499642805 -0.00023462774023771352 -7.333063563325216e-05 -5.198916830930205e-05 -7.333063563325216e-05 0.00011774282407504221" free_energy=-178.63553049 pbc="T T T" +C 9.32370920 10.78395620 8.72111580 1.04736448 3.22646988 0.17855545 +C 8.87435540 9.52063780 8.71092680 -0.70073450 -2.68912516 0.06875047 +C 11.64050660 10.09810500 8.89214420 3.67273375 -4.65807043 -0.74390275 +C 10.72180180 11.03349660 8.80097100 -2.37105367 4.68511201 0.45996614 +C 9.79383680 8.49731960 8.69448620 4.17566358 -2.22505925 0.10376600 +C 11.25386680 8.72223900 8.77138420 -4.05743562 1.73749778 0.09625320 +C 8.36722720 11.94708600 8.69217340 -0.61316143 -0.17770390 1.21753262 +C 7.46183840 9.11462620 8.72228420 -2.07190717 2.36420329 -1.95584643 +C 13.14509180 10.35363520 8.93863120 -1.07715971 2.31768034 -0.97869321 +C 9.31814920 10.48879180 13.05932740 0.85233979 0.20649448 0.05923808 +C 10.72611800 10.03980840 12.76541200 0.95389983 -1.20056730 1.17093275 +H 11.07180880 12.14160320 8.90951200 -0.67199779 -1.66026453 -0.37313793 +H 9.52372180 7.40335060 8.61995380 -0.19555745 1.12805557 0.10788013 +H 11.92566660 7.89385660 8.75696040 0.60143549 -0.50590291 0.02252319 +H 8.87746820 12.89741680 8.86695460 0.05611906 0.18764559 -0.33095333 +H 7.73185940 11.96458760 7.81115400 0.08717465 0.16415533 -0.70366553 +H 7.58523920 11.87919220 9.49817040 0.55632844 -0.14128452 -0.15340304 +H 6.88283480 9.44708020 9.58412320 0.10448330 -0.01244230 0.55037675 +H 6.89463580 9.66107380 7.85111320 0.77522863 -0.78593137 1.08439163 +H 7.29600580 8.08134300 8.54183640 0.00372734 -1.21315040 0.01461418 +H 13.44528840 11.14651720 8.15707420 -0.29196794 -1.04440502 0.91060420 +H 13.38293000 10.76898940 9.90064760 0.37552492 0.46028709 0.81896401 +H 13.73736180 9.48315220 8.82239780 0.56429222 -1.13588528 -0.33890357 +H 9.39114240 11.45012580 13.58911320 -0.19174858 0.24208945 0.25821846 +H 8.88816320 9.73689120 13.69091320 -0.64642153 -0.47692920 0.64111644 +H 11.30156460 9.96712900 13.75657360 -0.56714741 0.28054157 -1.08073323 +H 11.25447700 10.75195440 12.11273340 0.10784220 0.11691115 -0.19629877 +H 9.07632080 11.05384380 11.27074500 0.28651700 0.50476163 -0.95953505 +H 10.39280440 8.68985000 11.39065980 -0.92912042 -0.00256937 -2.01797045 +O 8.53051840 10.58165700 11.89830060 -0.77151101 -0.29088454 0.05352134 +O 10.78892080 8.69173540 12.23943300 0.93624956 0.59827032 2.01583827 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=1.0 energy=-178.50274923 stress="0.0005759677541288962 0.0002543737592404145 5.928499315672951e-05 0.0002543737592404145 -1.6775959436094653e-05 0.0005252715893331304 5.928499315672951e-05 0.0005252715893331304 0.0004907185448801676" free_energy=-178.50274923 pbc="T T T" +C 9.30216840 10.82864220 8.63110780 2.05471854 -3.14176722 -0.97125959 +C 8.85682720 9.43722820 8.49449240 -0.69812962 3.36290473 0.29545155 +C 11.70387060 10.05061920 8.51376620 -2.89058394 -2.23700132 -0.35728105 +C 10.70097300 11.04673640 8.56472680 -0.26728337 0.48546020 0.47400970 +C 9.79531380 8.48239120 8.38739580 2.71934518 -2.49830950 0.35549115 +C 11.22676200 8.68085360 8.47198100 -2.53429947 3.70540643 -0.45473027 +C 8.33958960 11.89523740 8.70671000 0.11794939 2.22921556 -0.14549071 +C 7.37401540 9.15446760 8.46846020 2.08753039 -0.75059158 3.35691767 +C 13.11059620 10.37384360 8.54629440 2.30858503 -2.80779520 2.43532141 +C 9.48857460 10.59935520 13.51558000 1.52253284 1.87321666 0.63319115 +C 10.14714420 10.56175640 12.11371960 -0.46552653 0.26316143 0.73323442 +H 11.06089160 12.09044360 8.63953580 -0.19636724 -0.19554892 -0.09498629 +H 9.44806760 7.43084640 8.30881720 0.18344173 0.34259469 -0.06973415 +H 11.87549760 7.88507240 8.32237500 1.31642011 -1.58487708 -0.05962483 +H 8.89087860 12.87693540 8.79164400 -0.56089688 -0.54312098 -0.27510111 +H 7.67251220 11.91937280 7.81745920 -0.00607395 0.10740225 0.46075592 +H 7.78245760 11.81584300 9.63292420 -0.77939770 -0.02645904 0.32122304 +H 6.95627900 9.49731480 9.45932780 -0.05085992 -0.26814004 -0.75128033 +H 6.92678040 9.66160940 7.70862580 -1.67790101 1.47488844 -2.36640819 +H 7.25931340 8.08965060 8.39230920 -0.49903143 -0.76484281 -0.16145173 +H 13.45570720 11.15328420 7.95925660 0.40092966 2.14258848 -1.15687422 +H 13.40469540 10.52524080 9.64706820 -0.12014415 0.18957096 -1.18204526 +H 13.78140180 9.49205600 8.23413180 -0.94549192 0.77762235 0.32557909 +H 8.74346540 11.46557900 13.63711400 0.53181540 -0.92087476 -0.39540651 +H 10.31430020 10.83392780 14.26712400 -0.74044497 -0.31788076 -0.58996351 +H 10.58439420 11.57008000 11.91324000 -0.20562963 -0.57960189 -0.22335736 +H 9.30880740 10.32513480 11.41145120 0.53508839 0.13529487 -0.24536335 +H 8.15129880 9.24517300 13.35136660 0.03231269 -0.29711391 0.15122662 +H 10.84776620 8.82347940 12.45056920 -0.95551753 -2.39574334 1.14266722 +O 8.97144040 9.34708180 13.87331740 -0.73021556 -0.52504010 -0.02028779 +O 11.20210760 9.58590820 12.05937340 0.51312545 2.76538140 -1.16442267 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=1.0 energy=-178.7625964 stress="0.0005154962563288454 0.00014872512612312363 -0.0002424216687209321 0.00014872512612312363 5.234210692584337e-06 -0.0005546332897781853 -0.0002424216687209321 -0.0005546332897781853 0.00022261762240788778" free_energy=-178.7625964 pbc="T T T" +C 9.38741560 10.77674500 8.82026140 -1.26461252 -1.15787185 0.29197023 +C 8.94052680 9.43808280 8.67424000 -0.20858071 -0.35977044 0.32088870 +C 11.66254320 10.00445220 8.77709840 3.12208284 0.82149505 -0.39487649 +C 10.72503300 10.99633180 8.86511100 0.85299021 2.22183498 0.22263062 +C 9.87329060 8.40092400 8.53110260 0.68939942 1.96988553 0.07317326 +C 11.24446860 8.73295720 8.54455700 -0.01474440 -2.60035489 -0.12194582 +C 8.42801500 11.87411940 9.01919700 -1.21020913 1.27986158 2.14925187 +C 7.48844740 9.12605580 8.75707360 -1.43042804 0.44792228 -2.00280299 +C 13.20079780 10.36801460 8.84491260 -1.86647894 -1.85819075 -5.27402035 +C 9.11513500 9.38244860 12.45657720 1.20818227 -0.31006892 0.68680276 +C 10.57319400 9.63795960 12.96221000 -0.22403444 -2.55069951 -2.11945687 +H 11.04847820 12.05186340 8.95673100 0.06900001 -0.36454272 0.08671377 +H 9.53581400 7.40254180 8.42342360 -0.27914559 -1.11103087 -0.16485343 +H 12.00511540 7.92161240 8.40879540 -0.56472755 0.53480540 0.13897097 +H 8.94048860 12.87921540 9.15262560 -0.46304459 -0.96263258 -0.10869100 +H 7.73628760 11.95673680 8.19593200 -0.45833118 0.14483587 -0.69684517 +H 7.70781720 11.72130040 9.96237460 1.55530720 0.16649266 -1.59710057 +H 6.97859740 9.41070620 9.66272920 0.02589231 0.22940900 0.95432647 +H 6.86774960 9.69806640 7.96837740 0.86149656 -0.50977289 0.69493978 +H 7.23434400 8.07890680 8.55589440 0.26914920 -0.20806286 0.09177638 +H 13.50442700 11.09343660 8.00570420 -0.52589426 -0.57773410 1.19644673 +H 13.45903440 10.68308380 9.75126600 1.09016313 1.75075842 3.98760496 +H 13.80155820 9.45691280 8.63006000 -0.27416875 0.17133096 0.12060488 +H 8.59719680 8.75359860 13.23711420 0.09628259 0.21580985 -0.65038416 +H 9.16505160 8.90701780 11.46750720 -0.03739777 -0.44466189 0.16270462 +H 11.06581520 8.61244180 13.11212840 -0.51260538 0.91300077 -0.09275148 +H 10.57356980 10.10073120 13.90692080 -0.06216952 1.12615207 1.64305514 +H 8.42457300 11.07054620 13.05649180 -0.16481044 0.19987729 -0.25087540 +H 10.77227480 10.78493240 11.36166400 0.19543076 -0.22598037 0.36715515 +O 8.44988700 10.60374480 12.19689480 -0.37706681 0.58290918 0.47699300 +O 11.36333060 10.32822260 12.00723040 -0.09692647 0.46499375 -0.19140556 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=1.0 energy=-179.01844754 stress="0.0004896541491213851 0.0001148616498398976 0.0003199070085943923 0.0001148616498398976 0.0002504929074546136 0.00023074507217275706 0.0003199070085943923 0.00023074507217275706 0.0007624585792482937" free_energy=-179.01844754 pbc="T T T" +C 9.35921520 10.80049100 8.55202340 0.34660579 0.80142442 0.97058685 +C 8.87318800 9.45812720 8.54382120 0.32853495 0.97887425 -0.47493810 +C 11.71242560 10.02880040 8.51934840 0.13345424 3.21575639 0.26342224 +C 10.75627000 11.06031620 8.57136900 -1.75322754 -0.40416802 -0.03750535 +C 9.85685080 8.49689020 8.49860480 0.69042874 -1.96886905 -0.52202650 +C 11.26356920 8.78212540 8.45406620 -2.37430105 -3.14945738 0.06929538 +C 8.38469020 11.96751920 8.72034100 0.70368996 0.22988442 -2.32104237 +C 7.39506160 9.13097900 8.53306880 1.76833963 0.00197509 0.84419263 +C 13.12902100 10.39107420 8.58503780 3.16984088 0.25353945 0.68629915 +C 9.38784280 10.02433600 12.07038840 0.33810411 0.92147988 2.17851963 +C 9.22962660 10.29467640 13.59929200 1.12148092 1.19020644 -1.02339705 +H 11.05489900 12.09367380 8.66234560 0.27233602 0.39854397 -0.00494974 +H 9.52258260 7.41488280 8.41742440 0.48839067 1.04983745 0.18431667 +H 11.95004180 7.94878120 8.39061500 0.22853764 -0.32833483 0.01482383 +H 8.88697700 12.95157120 8.86534460 -0.06569100 -0.54586662 0.05478208 +H 7.81615360 12.06693340 7.73668540 0.24908494 0.00091817 0.94923128 +H 7.66776100 11.81652840 9.49833260 -0.66576746 -0.21047511 0.75243202 +H 6.99059180 9.41670540 9.49026620 -0.55421356 0.09657533 0.68249239 +H 6.87540200 9.66034680 7.78597360 -0.78502940 0.89264715 -1.18667348 +H 7.25355740 8.08191960 8.37740720 -0.19836479 -0.94057458 -0.04463853 +H 13.45082980 11.17512860 7.83487780 -0.37171181 -0.75405965 0.37748972 +H 13.49582260 10.84970100 9.58990740 -0.90306165 -0.62577188 -1.14086752 +H 13.80483600 9.47280240 8.46927240 -0.71124904 1.01766761 -0.09786725 +H 8.76492240 10.76748280 11.55020900 -0.00119196 -0.00621794 -0.35227090 +H 9.07933000 9.00186580 11.84426940 -0.05798479 -0.32360802 -0.22084422 +H 8.19481000 10.20216100 13.87087180 -0.77689421 -0.22273732 0.46205485 +H 9.54632400 11.41007580 13.78321000 -0.36038181 -1.55096502 -0.17936367 +H 10.89493700 10.04438260 10.87315360 0.40990621 0.40154732 1.52481492 +H 10.90592080 9.41869880 14.01018280 0.45076775 0.04205257 -0.26731070 +O 10.79868480 10.23603380 11.86827340 -0.39688179 -0.61228259 -2.49143245 +O 10.00664160 9.37491640 14.35797540 -0.72355059 0.15045812 0.35037419 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=1.0 energy=-179.01310801 stress="0.0005704621376534819 0.00021922704116392509 0.0003608700704366189 0.00021922704116392509 0.0002943842606843761 0.00043315886088356035 0.0003608700704366189 0.00043315886088356035 0.0007013884957570341" free_energy=-179.01310801 pbc="T T T" +C 9.40864180 10.77458340 8.82936560 -0.84371007 -0.28840638 0.70439406 +C 8.93047460 9.40920060 8.77694100 0.53609251 1.51603262 -0.59741330 +C 11.73735780 10.05420060 8.80661500 0.44384510 -3.65512137 -0.87370451 +C 10.79725040 11.02678980 8.86108300 -1.72803306 1.34914117 -0.11248049 +C 9.87654220 8.39677760 8.67438040 2.10365803 1.65409074 0.39261671 +C 11.26650740 8.69270260 8.69034800 -0.94636847 1.69626639 0.39541305 +C 8.40184540 11.94665640 8.97636980 -0.11503833 -2.28511458 -3.09719887 +C 7.47291260 9.09400180 8.73606640 -0.71027672 -0.19850053 1.29197629 +C 13.20590440 10.31887720 8.75211400 0.05795672 0.08363108 2.71992963 +C 9.95603700 10.72881260 13.13451800 1.62111099 0.66816336 0.23267956 +C 10.19832940 9.25858980 12.78922720 -1.49159087 1.69612331 -0.83515235 +H 11.12039540 12.06561120 8.86812160 0.02489764 0.32930622 0.11495131 +H 9.57735560 7.39449560 8.67965040 -0.55457899 -1.67944839 -0.16947105 +H 11.99779380 7.91494740 8.67039420 0.47368326 -0.72900362 -0.11624390 +H 8.93168360 12.86805540 8.90978260 0.31335744 1.04998459 0.27285563 +H 7.69845040 11.87774140 8.03704080 0.90803083 0.29300967 1.48318384 +H 7.78772820 11.82190880 9.84209660 -0.42557980 0.14967304 0.88553146 +H 6.99845020 9.50561820 9.70717600 0.21817697 -0.70369919 -1.29111039 +H 6.94993480 9.54441320 7.88032920 0.01538077 0.22509483 0.03548024 +H 7.30978880 7.98653440 8.65058240 0.02638087 0.70901402 0.31415711 +H 13.45447400 11.00610920 7.99976860 0.41976072 1.12195177 -1.47173758 +H 13.47579020 10.85631320 9.72561700 0.04455682 -0.57743032 -0.86899739 +H 13.85548120 9.43531660 8.66753360 -0.28023401 -0.03677388 0.00749820 +H 10.87841760 11.08509780 13.75891640 -1.20517445 -0.32397554 -0.69610302 +H 9.06267580 10.82639440 13.73564740 -0.46220526 0.09659063 0.38152700 +H 10.27999960 8.76305420 13.73873360 0.14455668 -0.86400361 0.50636661 +H 11.09683620 9.22261280 12.20773120 1.15354549 -0.43678802 -0.45759756 +H 10.48661420 11.42543420 11.34723560 -0.82790346 0.19210936 0.61206566 +H 9.02447140 9.09228440 11.17046880 0.35736760 0.54011234 -0.58390583 +O 9.73876840 11.58751120 11.99415520 0.95867209 -0.56114686 -0.33441535 +O 9.10197400 8.72285780 12.05300040 -0.23033703 -1.03088286 1.15490521 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=1.0 energy=-178.84312796 stress="5.6351465143037e-06 -0.00016603504666493757 -0.00028740386298364346 -0.00016603504666493757 0.00035386695364266797 4.233161882373162e-05 -0.00028740386298364346 4.233161882373162e-05 0.0008567742171362985" free_energy=-178.84312796 pbc="T T T" +C 9.29619380 10.96487580 8.70189500 -4.89430006 -1.52588537 -0.33555747 +C 8.74698800 9.61808160 8.65699420 3.52830998 -0.86531418 -0.32525638 +C 11.55734400 10.12864060 8.62648640 1.74894746 1.39578854 0.59855599 +C 10.59905340 11.16215680 8.71092860 3.97463662 1.38942996 -0.22923711 +C 9.73604240 8.59087560 8.57421440 -0.61143942 -0.50423696 0.68171799 +C 11.14390880 8.84493300 8.60642420 -2.35078734 -1.54731217 -0.44794506 +C 8.27865740 12.05400140 8.69638360 -0.59349153 1.79617108 2.34412969 +C 7.33707940 9.25837820 8.68173120 -2.23390035 0.41783912 -1.38042611 +C 13.05354940 10.45332660 8.71753220 -0.16440582 -0.84543854 -1.87383451 +C 10.16276820 10.68767820 12.32556820 -2.01751702 0.62097590 3.50630875 +C 11.01156720 9.52411640 12.68071140 -0.69357832 -0.80341307 0.08615606 +H 11.01449160 12.19993840 8.74309560 -0.42345081 -0.54238626 -0.01810854 +H 9.36971340 7.51919820 8.61508600 0.43333204 1.03629870 -0.21249892 +H 11.81007220 7.99093560 8.56379560 0.31221737 -0.07312552 0.02893723 +H 8.76908700 13.06486180 8.74467680 -0.24246490 -0.59125530 -0.25737899 +H 7.56162800 12.06257560 7.86532280 0.10630757 -0.24875705 -0.11802275 +H 7.63002380 12.05797260 9.68921080 0.99846825 -0.27601605 -1.65733787 +H 6.85320240 9.71970600 9.56274800 -0.20664116 -0.21972600 -0.10395740 +H 6.78136260 9.70317680 7.75188680 0.69923253 -0.52731539 1.33637642 +H 7.11799360 8.15640000 8.63913540 0.40174474 0.77569294 0.23687570 +H 13.34838500 11.20812960 7.95687440 -0.19854163 0.20771974 0.57226988 +H 13.33046840 10.72809660 9.71399540 0.30987221 0.55016447 0.81211165 +H 13.69986080 9.58383840 8.42050940 -0.61131804 0.22522059 0.37335242 +H 10.59828220 11.37142540 11.65605140 1.01853055 1.17187702 -1.04523397 +H 9.86129020 11.21043900 13.32237800 0.80558811 -0.30638867 -1.30535957 +H 11.90766440 9.84746360 13.18943020 0.62961122 0.12217459 0.24255827 +H 11.25983960 9.00876260 11.75951740 0.48052399 -0.45165912 -0.64367303 +H 9.06603400 9.92849600 10.93232600 -0.61591822 0.36188304 1.05897316 +H 9.40954140 8.52295840 13.32976540 -0.43615642 0.26394577 -0.48013184 +O 8.88236260 10.28762620 11.86220280 -0.01977940 -0.98686736 -2.01385892 +O 10.34174460 8.61206700 13.56048060 0.86636780 -0.02008444 0.56949524 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=1.0 energy=-178.7841835 stress="0.0007608415103394324 -0.00020210168828847263 0.00015119434203143256 -0.00020210168828847263 0.0005644398740186636 -1.3356767114298913e-06 0.00015119434203143256 -1.3356767114298913e-06 0.0006435842257423109" free_energy=-178.7841835 pbc="T T T" +C 9.33858280 10.77775120 8.53159780 1.53852380 2.05847792 0.32076284 +C 8.94507460 9.47302100 8.52407220 -2.63139483 -1.16556846 0.37518814 +C 11.74056820 10.10401340 8.49793800 -3.34731383 -1.47137275 -0.14897414 +C 10.69717780 11.08050480 8.50321860 1.55483811 -1.18954938 0.16600950 +C 9.88089060 8.47470400 8.48536400 1.72721176 -1.93374533 0.01026361 +C 11.28320620 8.77153200 8.48270700 -0.91154238 -0.48815854 -0.18484435 +C 8.40318800 11.92350180 8.66330420 -0.61932229 0.92451525 0.98433509 +C 7.43055260 9.16530320 8.61613380 1.65884765 -1.51472259 -3.08264543 +C 13.14513480 10.37703900 8.49888140 2.87703057 1.23518196 0.72061611 +C 9.24776380 9.17390660 12.46176120 1.01076692 -0.04814561 0.62935320 +C 10.38355060 10.14660300 12.08910740 1.16196791 -1.75750328 4.20466457 +H 11.05102340 12.08092020 8.58444800 -0.03266453 1.20012510 -0.06036218 +H 9.56223440 7.37521460 8.47636280 0.34975624 1.41753379 0.01467864 +H 11.99913940 7.92706180 8.43438160 -0.24967495 0.39690343 0.08690942 +H 8.93671940 12.91547100 8.76954880 -0.41360703 -0.88801677 -0.39427411 +H 7.70451200 11.93271820 7.81700080 -0.14618988 0.31445069 -0.05977735 +H 7.77627180 11.85100620 9.60321800 0.36096710 -0.09555600 -0.70140834 +H 6.97818480 9.52926440 9.48257780 -0.79495749 0.47094654 1.82652611 +H 6.93515460 9.68332460 7.75004100 0.09547105 -0.42225418 0.48319339 +H 7.30755140 8.03968880 8.46604800 -0.20563384 1.25452995 0.39952189 +H 13.39566020 11.11013620 7.70695640 0.10742996 -0.01538378 0.16484579 +H 13.48117560 10.86302880 9.48928700 -0.28387437 -0.56079120 -1.10911238 +H 13.80766740 9.48694900 8.31918240 -0.61710815 0.47479077 0.22288139 +H 9.43216840 8.21215800 11.94572500 -0.21466447 0.06853815 -0.00016922 +H 8.28548980 9.58949880 12.17889200 -0.43081433 0.10315116 -0.10271118 +H 10.40964520 10.25421960 11.06690500 0.26844780 0.61388283 -2.63926801 +H 11.40491860 9.61746700 12.47487840 -1.68337327 0.88865221 -0.94956336 +H 9.98733960 8.41675160 14.16287440 -1.23678927 0.90337231 -0.35802442 +H 9.95935400 11.20012840 13.69878180 0.41678302 0.15898102 -1.43475801 +O 9.18310360 8.98077220 13.91611200 1.18952589 -0.73039420 -0.34191369 +O 10.24484220 11.40253340 12.74755700 -0.49864285 -0.20287100 0.95805649 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=1.0 energy=-178.52736285 stress="0.0004246193529277094 -9.819600283609382e-05 8.158847676527025e-05 -9.819600283609382e-05 0.0006113764595509445 -5.3169375269915313e-05 8.158847676527025e-05 -5.3169375269915313e-05 3.2241039676516547e-05" free_energy=-178.52736285 pbc="T T T" +C 9.35768800 10.79938920 8.74146920 0.06660787 -0.04638195 0.68356727 +C 8.90587060 9.48446600 8.58296240 1.58547576 -1.86623328 -0.15877671 +C 11.71272160 10.06642540 8.76247000 -2.61018164 -3.22460868 -0.97186653 +C 10.75107620 11.05301780 8.82449200 -1.33460033 -0.93001314 0.12610414 +C 9.89319680 8.38952080 8.49221540 -0.06682505 2.41122935 0.07940868 +C 11.27850560 8.67479260 8.55569700 -2.96591351 3.57109580 0.41852644 +C 8.34969820 11.92904000 8.97597880 -1.05572738 -1.83771944 -1.42511343 +C 7.44675740 9.13648660 8.57288720 0.76965130 -0.46942548 0.22641470 +C 13.10737480 10.33043600 8.81705540 3.24504739 0.14218146 -2.16268343 +C 9.51942900 10.95050020 12.49054360 1.21535009 -2.66120911 3.23871638 +C 9.09831720 9.48365640 12.61956340 -2.51954749 0.38141121 -2.77452803 +H 11.02727560 12.05058520 9.02590400 0.58842057 1.40481270 0.14531891 +H 9.51590820 7.37806760 8.36645960 0.03820255 -0.18846821 -0.02960814 +H 11.98646440 7.95035380 8.38935480 1.77902100 -1.88995615 -0.17751215 +H 8.86530460 12.85616460 9.11044920 0.19066145 0.90650302 0.24432904 +H 7.71126280 11.96609840 8.01645300 0.54932916 0.33159826 1.21887256 +H 7.63382380 11.68579820 9.81934580 0.68084318 0.35776545 -0.60109182 +H 7.00967120 9.41465600 9.52679000 -0.41880588 0.08611728 0.45449875 +H 6.91444520 9.65740660 7.79837600 -0.50726436 0.44883872 -0.62280063 +H 7.30818280 8.05804320 8.42815480 -0.06892846 -0.02388924 0.01580442 +H 13.45314620 11.01506560 7.97380960 -0.40489676 -0.26470628 0.80831385 +H 13.38111180 10.78663740 9.73150360 0.63474931 0.69640950 1.27261701 +H 13.77480040 9.43720140 8.64037920 -0.69026875 0.41638063 0.43975749 +H 8.88214780 11.56055240 13.07966740 -1.09788701 0.95807566 0.51383137 +H 9.59409980 11.24519760 11.51755380 0.05982797 0.87000445 -2.92923572 +H 8.03358080 9.43728520 12.11957820 1.37402654 -0.12099480 0.88223934 +H 8.98865720 9.12564680 13.62713800 0.00697529 0.00243679 1.11181544 +H 10.82151340 10.82071100 13.96736160 -0.03877949 -0.06241272 0.44845406 +H 10.85312100 8.90979120 12.01811520 -1.63236610 -0.67792488 -0.43250311 +O 10.86055180 11.03143620 13.02691160 0.57527346 0.45855970 -0.58444436 +O 9.89276500 8.58899960 11.85148420 2.05252932 0.82052340 0.54157422 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=1.0 energy=-178.80962988 stress="-0.00028478908259950067 -0.00025872608214256627 -0.00040554874635204764 -0.00025872608214256627 0.0005021180309061717 0.00014946430804890198 -0.00040554874635204764 0.00014946430804890198 0.00018987628832587694" free_energy=-178.80962988 pbc="T T T" +C 9.44321320 10.71783520 8.75715740 -2.16986136 1.34179275 0.81758965 +C 8.95081480 9.42570220 8.77306620 2.25662754 -2.33730315 -1.20876848 +C 11.71662180 9.97629120 8.62826920 1.61120158 -1.82164906 0.04072245 +C 10.81197900 10.94997520 8.73194880 -1.43461850 3.41558484 0.23027473 +C 9.94330500 8.34830220 8.62163800 -1.82276797 1.32136599 0.64660232 +C 11.27725360 8.64371560 8.57190140 0.62007364 -0.13572110 0.20049077 +C 8.39261780 11.87851200 8.90778200 2.04112733 0.31816514 1.15292682 +C 7.53220500 9.08435840 8.73657340 -2.15130209 -0.24904741 0.84831366 +C 13.16027220 10.30395880 8.62684080 1.30243857 -1.05563918 0.39563021 +C 9.98206800 10.95192200 13.18250660 0.24984626 -2.03454587 -0.18119068 +C 9.76605760 9.37705900 13.05209980 3.47876884 2.63051806 2.38743213 +H 11.12125460 12.02921540 8.83531120 -0.06986307 -0.91220872 -0.19520861 +H 9.59134880 7.32119740 8.64943680 -0.05893291 -0.20621875 -0.10927895 +H 12.03097500 7.85443060 8.58391400 -0.02745376 -0.12281686 -0.20594102 +H 8.96982120 12.86451460 8.99365180 -0.78304583 -1.02368057 -0.15196039 +H 7.73368940 11.92206040 8.05179040 -0.40743953 0.03693701 -0.42449608 +H 7.78287500 11.77556720 9.85679320 0.50727694 -0.04074263 -0.84146364 +H 6.98902600 9.41175040 9.65840920 0.33064872 -0.12311362 -0.07705326 +H 6.95026680 9.62018640 7.97233420 0.21863890 0.00611719 -0.36871451 +H 7.27932460 8.00333240 8.64473700 0.47214809 0.40421668 -0.07233684 +H 13.41057940 10.93159900 7.80543840 0.15376792 1.05954160 -0.96509610 +H 13.50863180 10.82762760 9.53937540 -0.10851192 -0.22661159 -0.11078052 +H 13.81665380 9.41186700 8.43489480 -0.49110938 0.35721406 0.50783659 +H 10.74210380 11.13431240 13.92694940 0.40127334 0.15210349 0.90537917 +H 9.03395400 11.36473640 13.47165700 -0.68010708 0.63729814 0.15125326 +H 9.49196060 9.06255900 14.08392940 -0.33494673 -0.32866461 -0.46392516 +H 10.80487560 8.97630820 12.86968280 -0.30312848 -0.17653709 -0.01809427 +H 11.20608580 11.10267080 11.64151080 -0.62617974 0.26479462 0.30769320 +H 9.10852780 9.36096320 11.20533740 0.19455192 -0.01762118 0.79025479 +O 10.37259240 11.52882880 11.96638240 0.49803607 0.20199336 -1.22505291 +O 8.88203900 9.07182500 12.12678720 -2.86715729 -1.33552151 -2.76303832 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=1.0 energy=-203.39957796 stress="-0.000521915929332727 4.006686851287751e-05 9.895787888905388e-07 4.006686851287751e-05 0.0008325135273375724 5.084287770927883e-05 9.895787888905388e-07 5.084287770927883e-05 2.3395810120661576e-05" free_energy=-203.39957796 pbc="T T T" +C 9.62081260 10.60031940 11.90427580 -1.17751019 0.95840330 -0.28306641 +C 9.12602420 9.26430120 11.97012660 1.60141036 1.09382439 0.12609837 +C 11.88422120 9.81818520 11.64272780 -0.14150348 1.31578218 1.12159909 +C 10.98907000 10.90657900 11.74289040 -0.97398505 -2.64709602 0.00313687 +C 10.13562140 8.28829680 11.93804920 -6.55370437 -3.83830974 0.27537135 +C 11.40305640 8.50107060 11.82245460 4.81515512 2.42609928 -1.05113444 +C 8.62181480 11.77165640 11.93600960 0.05815696 -1.15322532 -0.46083969 +C 7.68473380 8.92726000 12.06496180 -0.18114088 0.49961279 2.41482267 +C 13.32881700 10.14294980 11.56833660 1.96504862 0.21006496 -1.14091584 +C 10.27052780 11.16755960 6.65876580 0.44624547 -0.19149607 0.32545107 +C 10.74042660 9.76289540 6.84711080 1.21225912 -2.48422190 -0.69501328 +C 8.49570220 10.77796120 8.02238540 -1.57137635 -2.54721148 1.41300655 +C 8.88883160 9.27341900 8.25389840 2.20855087 2.79346830 -0.30330609 +H 11.29643080 11.92682400 11.70002140 0.39158404 0.77544821 -0.12817744 +H 9.71265020 7.18890060 11.92216400 0.92742323 1.72818547 0.22529041 +H 12.14806760 7.74694780 11.74381960 0.48877426 -1.03110287 0.03872938 +H 9.10140260 12.72065760 11.73701300 0.38125256 0.48321982 0.19748210 +H 7.87136360 11.67090020 11.11652940 0.04905414 -0.12455554 0.47089206 +H 8.11405060 11.78126820 12.90867040 -0.23739961 0.21680849 -0.02238032 +H 7.19507020 9.36617620 13.00406120 0.65725140 -0.29000869 -0.72933902 +H 7.12940320 9.38832600 11.29502180 -0.90621511 0.39890474 -1.39912870 +H 7.47435400 7.86545800 12.15121420 0.10707020 -0.42936677 -0.34235092 +H 13.53552600 11.08169060 10.93283520 -0.30536709 -1.11847398 0.79153816 +H 13.86290460 10.29914060 12.54218320 -0.61756613 0.02020349 -0.27639852 +H 13.91573720 9.30535920 11.09241580 -0.39553446 0.52904522 0.15949288 +H 10.59360220 11.50887260 5.68312780 -0.17452302 0.38483267 -0.53828338 +H 10.74032960 11.79051980 7.43673480 0.08852478 0.25831996 0.11536247 +H 8.87289040 11.36798900 8.84494300 0.54912237 0.57070912 0.55776685 +H 7.39853560 10.75806100 8.11145760 -0.19350819 0.45906063 -0.24336551 +H 10.38873440 9.02878900 6.02263320 0.19481092 1.15389246 0.46884343 +H 11.87752820 9.64206060 6.86898160 -1.05841639 0.52120063 -0.17846432 +H 8.65694320 8.96207280 9.24884420 -0.12550101 -0.38497276 0.87987705 +H 8.46165340 8.67581220 7.50908740 -1.18877594 -1.24203893 -1.33298280 +O 10.33738000 9.18263900 8.07554940 -0.49697248 -0.06227613 1.00865278 +O 8.85978300 11.23649100 6.78438780 0.15730534 0.74727010 -1.46826686 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=1.0 energy=-203.6105211 stress="8.706922706832698e-05 0.00020380430956292234 0.00022315615853979638 0.00020380430956292234 0.00036950904308189993 7.583627698881974e-05 0.00022315615853979638 7.583627698881974e-05 0.0006920730433866533" free_energy=-203.6105211 pbc="T T T" +C 9.57709640 10.58780920 11.93665680 0.30522445 1.17837264 0.23453338 +C 9.14968760 9.26979360 11.99800160 1.20605076 -0.75435885 0.88835515 +C 11.88980320 9.85974360 11.74237120 1.08293862 -2.08401132 0.46543346 +C 10.93914660 10.85941040 11.82907020 1.18343372 1.03196414 -0.58565824 +C 10.14265500 8.26368720 12.01817500 -0.97521691 -1.80121929 -0.74490067 +C 11.50070040 8.48172680 11.81863120 -3.98469278 5.26288828 0.51780620 +C 8.65734620 11.75987060 12.02563340 -1.85782908 -0.32994719 -1.37111177 +C 7.73538760 8.92197520 12.16288120 -1.82249068 2.48452046 -0.19048560 +C 13.37003020 10.10921660 11.66841220 0.10184963 1.40792320 -0.92495366 +C 10.48378820 9.58021160 6.48424920 -1.10173174 0.39592420 -0.60312749 +C 10.03519780 11.05928680 6.29745400 0.30297761 -0.56141720 -0.69878259 +C 9.14483880 9.46785300 8.33216460 -0.38421881 -1.91383851 2.96454819 +C 8.67363100 10.88273780 8.21687920 0.77458241 0.16156956 -0.15989741 +H 11.35310120 11.91167480 11.71419620 -0.80148095 -0.94195791 0.29737824 +H 9.75475980 7.19251120 12.04697940 0.50077798 1.10218516 0.12395283 +H 12.14690700 7.74127100 11.79288320 3.26464084 -3.58060461 -0.18143495 +H 9.18841320 12.71357180 11.94704220 -0.01693379 0.03950147 -0.16455484 +H 7.85178140 11.67183920 11.17590580 1.19390781 0.41505538 1.15207632 +H 8.05014440 11.78597280 12.94357860 0.08604787 -0.12253385 0.14535819 +H 7.22154040 9.42842600 13.04434440 0.67418562 -0.30748968 -0.59525882 +H 7.16931800 9.36465020 11.27884600 0.20832386 -0.69732373 0.63396818 +H 7.53108040 7.89313000 12.27243860 -0.15701656 -1.51711228 -0.13939374 +H 13.56954540 11.02518100 11.07090140 -0.03985431 -0.31558169 -0.27003386 +H 13.87998320 10.38702640 12.58332420 -0.14663263 -0.18811992 0.96960411 +H 13.94265960 9.28800740 11.23835580 -0.03920557 -0.26149634 -0.21004445 +H 11.47187660 9.42853080 6.09506740 0.92564751 -0.11848299 -0.18627584 +H 9.77479720 8.92260760 5.89501880 0.34785773 0.37195310 0.31574417 +H 8.40581020 8.75088080 7.90871960 0.14758581 0.21719295 -0.37442961 +H 9.21270720 9.16125720 9.42973000 -0.17621757 0.44620683 -0.90848843 +H 10.74225580 11.74619720 6.82028400 0.00015680 -0.14706887 -0.22412953 +H 9.99552660 11.30489660 5.17208180 -0.06247214 -0.17528360 1.44293001 +H 7.63808760 11.05024800 8.58137140 0.31291499 -0.21163489 -0.18993208 +H 9.37161180 11.53285300 8.78129820 -0.07526884 0.10963121 0.19445936 +O 8.73476220 11.23268140 6.84734020 -0.68835225 0.78842996 -1.05524871 +O 10.46047280 9.19707480 7.85588300 -0.28948942 0.61616419 -0.56800550 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=1.0 energy=-203.82885556 stress="-0.0005270829689040985 -8.85435651464975e-05 9.024200460983284e-05 -8.85435651464975e-05 0.0008268557054206143 0.00018914170015081524 9.024200460983284e-05 0.00018914170015081524 0.0006333222048224261" free_energy=-203.82885556 pbc="T T T" +C 9.66384080 10.61415680 11.75839280 -2.00751107 0.03348507 0.47344901 +C 9.15621520 9.28811560 11.83765800 1.23077885 -0.06268661 -0.33570572 +C 11.95183580 9.83079500 11.73509860 -1.69562083 0.82521105 -0.54259954 +C 11.01815000 10.88553420 11.74373260 0.22494728 -1.69233064 -0.13794744 +C 10.14182800 8.25139780 11.80553060 -4.68590860 -0.70256345 0.57079771 +C 11.42576660 8.52730020 11.74633040 4.40212629 0.70443214 0.11024088 +C 8.67697460 11.77193740 11.77824000 0.15565602 -0.43641231 1.11835770 +C 7.69349100 8.97772100 11.90403340 -0.92455534 -0.61525477 0.86510015 +C 13.37268060 10.13536460 11.61138800 2.18607617 0.50836612 1.15823840 +C 10.13687020 11.31878460 6.81579840 -0.25383843 0.50904181 2.98158772 +C 10.87068820 10.07416040 7.13404560 2.05339993 -0.22592597 1.40103668 +C 8.25566020 10.40506820 7.86758780 -0.48492052 -0.39656041 1.42035110 +C 9.03691240 9.10188440 8.23945000 -0.28726275 0.77722276 -1.34904252 +H 11.31801120 11.89998020 11.67713400 0.53331551 1.09970187 -0.02349530 +H 9.78868500 7.19869360 11.90377180 0.20700610 0.55212670 -0.20362006 +H 12.18281040 7.74377340 11.76385920 -0.04764441 -0.37044503 -0.12112708 +H 9.18471860 12.71475340 11.65375220 0.34365607 0.62396529 -0.05866579 +H 7.91622980 11.71495880 11.02689980 -0.59785827 -0.22458920 -0.93247748 +H 8.08633280 11.83635100 12.72698160 0.44384554 -0.14445608 -0.21458229 +H 7.19369080 9.40706340 12.83822660 0.54989909 -0.30971158 -0.85681632 +H 7.09994440 9.37708060 11.04805060 0.30564153 -0.14027188 0.22649702 +H 7.52316520 7.85410660 11.96136800 0.15691418 1.06400966 -0.16295708 +H 13.62849960 11.04958260 11.01521900 -0.40677089 -0.45491518 0.36939757 +H 13.83889360 10.29081380 12.65599100 -0.43939797 -0.05025702 -1.14509802 +H 13.94872080 9.30983420 11.17911460 0.02410922 -0.18343312 -0.11441438 +H 10.45942840 11.78314780 5.92965960 0.49141506 0.70461545 -1.50638218 +H 10.28193920 12.05827060 7.70835200 -0.04274243 -0.73289808 -1.07157728 +H 8.33897160 11.11920520 8.76118140 -0.04845721 -0.52149787 -0.80348052 +H 7.15729620 10.18385520 7.70237420 0.92760694 0.23654449 -0.05971383 +H 10.82543460 9.32274400 6.36795760 -0.00440184 -0.42631878 -1.13126283 +H 11.93551820 10.31727880 7.37748040 -0.32075034 -0.16139195 -0.41982507 +H 8.74250900 8.70258140 9.20332140 -0.17086835 -0.13648396 0.35339567 +H 8.84091080 8.33879300 7.42051940 0.29181233 0.38761777 0.54695796 +O 10.42515620 9.43506560 8.33589740 -0.47831140 -0.09471496 0.22020918 +O 8.78288140 11.01251520 6.70301180 -1.63138548 0.05677868 -0.62482603 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=1.0 energy=-203.83386226 stress="0.00014075255940721314 -0.00016614478487838889 0.00017974690571642625 -0.00016614478487838889 0.00057302953874185 -8.527287080982477e-05 0.00017974690571642625 -8.527287080982477e-05 0.0008200220268749037" free_energy=-203.83386226 pbc="T T T" +C 9.63385020 10.60758660 12.02960860 -1.51467793 -1.28169874 0.25580177 +C 9.15348100 9.25273360 12.11944980 2.91822710 -0.07452712 -0.39276295 +C 11.94651920 9.86832820 11.83668700 -2.00220041 -1.92668452 0.36770262 +C 10.96404000 10.88582920 11.92622560 2.18133825 -1.22755639 -0.53494920 +C 10.16121380 8.20675980 11.99689000 -1.29718661 2.72517563 0.47288937 +C 11.50708420 8.49294820 11.87394800 0.66333642 0.90935996 -0.00014029 +C 8.68573180 11.73226860 12.01768360 -2.83963745 0.32297222 1.10276536 +C 7.72895920 8.94201960 12.24686400 -1.62203134 -0.06459419 -0.43861737 +C 13.36477920 10.11972580 11.73198180 2.51176778 1.14896701 -0.67273664 +C 9.93843560 9.04201780 7.73062080 1.63752830 -2.98034355 -1.62207334 +C 9.08946500 9.88861180 8.51430520 -0.35855576 1.82615261 0.64799713 +C 10.03700900 10.58366680 5.93439260 0.92610031 -0.17819474 1.51645842 +C 9.18165180 11.49630640 6.78380360 -1.40609222 -0.09401283 -0.34381468 +H 11.31045380 11.89662640 11.78807460 0.03309842 0.61658743 0.11429214 +H 9.83098440 7.21882980 12.09386160 -0.52219656 -1.72212532 0.00429690 +H 12.23808760 7.64230780 11.83179480 -0.44328176 0.82223244 -0.03936283 +H 9.15491920 12.71121680 12.09380920 0.25720177 0.22169763 -0.30071174 +H 7.96959980 11.70493100 11.13299540 0.74934422 0.10433986 0.66604549 +H 7.96756820 11.70390020 12.94846780 1.00475040 -0.09935682 -1.34170936 +H 7.23436420 9.40456940 13.13821660 0.31202980 -0.15120178 -0.36818519 +H 7.15591200 9.33227680 11.34640160 0.33429576 -0.27302237 0.70502442 +H 7.54227360 7.85085240 12.28661380 0.07111005 0.25586638 0.03170601 +H 13.55992480 11.03359640 11.10683620 -0.05207464 -0.35255499 0.43492081 +H 13.88856400 10.30699940 12.70989480 -0.39702230 -0.16193993 -0.46254525 +H 13.93032140 9.31086200 11.20663720 -0.37762857 0.21166943 0.40474234 +H 9.75365140 7.93826760 7.94957060 0.08917230 0.98469482 -0.36250763 +H 11.01772800 9.22486180 7.94358240 -0.24934233 0.06378033 0.11578818 +H 11.13196040 10.84030480 6.21697640 -1.05027624 -0.36593834 -0.73164288 +H 9.80541320 10.67197500 4.88479320 0.17140300 0.17844566 -0.68359544 +H 8.03957740 9.69613040 8.35690720 -0.92630066 -0.24933136 -0.21174201 +H 9.30220600 9.81974960 9.57644300 0.13085505 -0.17147035 0.44035653 +H 9.44758460 12.53614800 6.62332920 0.11444569 0.52208638 -0.10477284 +H 8.06868700 11.37780960 6.52681940 0.95337853 0.00218004 0.12173890 +O 9.37975820 11.24892500 8.16059360 -0.04626493 0.56258741 0.53510612 +O 9.75588640 9.22043640 6.28495720 0.04538657 -0.10424192 0.67423715 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=1.0 energy=-203.76357541 stress="-5.543401947511429e-05 0.000801001152643957 0.00011390694860400251 0.000801001152643957 0.00045458990010497605 -0.00026358624543474556 0.00011390694860400251 -0.00026358624543474556 0.00039802740953839296" free_energy=-203.76357541 pbc="T T T" +C 9.64168680 10.62223660 11.68575260 -0.02316007 -3.02704114 -0.24589625 +C 9.22067880 9.23773520 11.65201760 -2.49873567 2.30407841 0.04102649 +C 11.98817680 9.87564620 11.60718740 -0.31063297 -2.73461230 0.68995715 +C 10.98878840 10.83398180 11.70592620 2.09708823 2.70923727 -0.47968322 +C 10.11261960 8.24236180 11.62881100 2.80450052 -1.78065692 0.09246321 +C 11.50674300 8.51155820 11.61126580 -0.38002456 2.10832808 -0.02616674 +C 8.70084920 11.70320820 11.67813740 -2.67528618 1.21787802 1.12397335 +C 7.74913540 8.89650420 11.61904500 -0.61380225 1.86855546 0.27060153 +C 13.48918980 10.16455140 11.64513280 -0.93695192 0.60258805 -0.51478069 +C 10.19743360 9.04801980 7.72508920 2.22135493 -0.55356417 1.38079316 +C 10.91943140 10.44540300 7.83491020 -1.72996423 -1.22178483 0.30044482 +C 8.16095580 10.11591120 7.66801260 -0.48670726 -0.29924057 1.43496726 +C 8.86556680 11.49137940 7.72993900 -1.73038082 -1.93296589 0.28067478 +H 11.37367980 11.90750840 11.69802600 -0.60196363 -0.94634751 0.09742838 +H 9.76825220 7.19462480 11.64653600 0.14155999 0.29039488 -0.07150312 +H 12.23027300 7.73431040 11.64490100 0.60216174 -0.94240244 -0.10969063 +H 9.15308240 12.66644660 11.55802720 0.60846554 0.81626232 -0.13896947 +H 7.87532680 11.66614040 10.93568840 0.34086276 -0.36103224 -0.02766107 +H 8.12942280 11.77943060 12.66065560 0.44732310 -0.15734920 -0.64449443 +H 7.14547000 9.43959280 12.40050560 0.55110977 -0.38021173 -0.22232802 +H 7.26158540 9.23137800 10.69068460 0.20700984 0.09290406 -0.27948885 +H 7.51843380 7.85986120 11.68901640 0.07793413 -1.19537421 0.23195761 +H 13.69755500 11.06514580 11.02099080 0.08935077 -0.32639761 0.32259498 +H 13.86956920 10.34340900 12.65960180 -0.10562246 0.10223511 0.10434606 +H 14.04348440 9.32380740 11.23388280 0.19015308 -0.24905862 -0.17514570 +H 10.81441480 8.26123280 8.31275260 -0.71807650 1.06434995 -0.68327393 +H 10.21799280 8.71602060 6.66840000 -0.46948287 0.10209738 -0.07251064 +H 8.02146880 9.85931200 6.63618360 -0.18159113 -0.42863951 -1.10695148 +H 7.17436800 10.05938920 8.19661740 0.43138074 0.51102000 -0.36863201 +H 11.07656960 10.66042800 8.91756020 -0.25213724 0.30241471 -0.33197004 +H 11.86773960 10.36308800 7.35590020 0.95507983 0.22323503 -0.67951108 +H 8.25616540 12.15926020 7.16593280 -0.59679815 1.02475522 -0.49753674 +H 8.86509600 11.73784260 8.77203920 0.36702236 0.76149235 1.13772004 +O 10.10439060 11.43531800 7.14461380 2.24809583 -0.23798145 0.02268874 +O 8.91962740 9.06644900 8.33286580 -0.06913525 0.67283407 -0.85544346 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=1.0 energy=-203.30922136 stress="0.0002016335751040314 3.6459925355066076e-05 0.0005331434056087308 3.6459925355066076e-05 -1.616886032643824e-05 0.00020906987759735512 0.0005331434056087308 0.00020906987759735512 0.00051480010960849" free_energy=-203.30922136 pbc="T T T" +C 9.66345100 10.62139280 11.81110360 -0.45416406 -1.59375996 -0.15739910 +C 9.14073440 9.25091900 11.84562500 3.95429336 1.13284380 0.35517867 +C 11.91317500 9.79427040 11.70927180 2.12463903 3.25184012 -1.15507054 +C 11.03288780 10.88683280 11.70517320 -1.64360976 -3.43661793 0.49924668 +C 10.14826920 8.22149340 11.85022880 -3.09441639 1.44374704 -0.36729250 +C 11.46447820 8.52251980 11.70317240 1.68409494 -2.39855627 0.46394175 +C 8.70172400 11.71476700 11.87497700 -1.53861011 2.27148927 -2.73453266 +C 7.73000680 8.98792740 11.99188880 -1.57752519 -1.88139134 -1.95815549 +C 13.39539640 10.17481720 11.52871000 0.75933902 -3.71244025 3.70846780 +C 9.27696540 11.51744420 7.04532680 1.22105250 -0.01129659 2.85175370 +C 10.55106700 10.74476460 6.72360880 1.03125863 0.10318736 -0.13945839 +C 8.55025280 9.71231660 8.33692580 -0.75998508 1.41735002 1.12458459 +C 9.76327180 8.95060220 8.01344160 0.57009572 0.16753207 -1.91791989 +H 11.38416600 11.84969860 11.62312980 0.79274580 2.35735552 -0.09637399 +H 9.75316620 7.22930980 11.88949060 0.06498094 -0.99400355 0.03579029 +H 12.22235580 7.69689480 11.66772000 -0.57409064 0.51722970 -0.02028729 +H 9.15975200 12.74459080 11.77941560 -0.12352796 -0.86461623 0.26346866 +H 7.91543380 11.72701940 10.96363940 1.39490044 -0.30255960 1.58095024 +H 8.07635260 11.71811660 12.74519120 -0.50564657 -0.08589888 0.89401096 +H 7.30921800 9.40207340 12.86679440 -0.64970838 0.67631091 1.35635821 +H 7.11498380 9.38102680 11.12425280 0.46840481 -0.13248341 0.60734744 +H 7.52355900 7.87295220 12.00423940 0.17364815 0.88782019 0.08341618 +H 13.57968540 10.99763200 10.93149260 0.25801493 1.92971061 -1.32955865 +H 13.89454400 10.34140900 12.61874380 -0.99537376 -0.05425450 -2.15833830 +H 13.97781880 9.27075540 11.14623780 -0.54296141 0.97719363 0.15523315 +H 9.04388060 12.17151100 6.25289740 -0.65738490 0.85612935 -1.26518330 +H 9.47041420 12.15279660 7.98317740 -0.00534791 -0.35905246 -0.81125988 +H 8.75333060 10.30715040 9.25460200 -0.08854276 -0.32348004 0.20586144 +H 7.67479220 9.07229700 8.50003720 -0.03076101 -0.09860511 -0.00933126 +H 10.37220960 10.23220860 5.74680520 0.21507805 -0.20443377 0.28464056 +H 11.46257500 11.43469100 6.58090840 -1.18452208 -0.78277838 0.33673323 +H 10.07957260 8.33459140 8.79353340 0.26914355 -1.33526131 1.66003798 +H 9.58767260 8.34155120 7.11359440 -0.07367694 -0.29400159 -0.24030685 +O 10.89935300 9.77991500 7.77149720 -0.22986783 1.31655162 -0.99818804 +O 8.17750760 10.67951880 7.35532920 -0.25196712 -0.44080002 -1.10836538 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=1.0 energy=-203.27905805 stress="0.0003192850297269798 -8.674466859378106e-05 6.961562698643517e-05 -8.674466859378106e-05 5.42126185542702e-05 0.00014831382315474618 6.961562698643517e-05 0.00014831382315474618 0.00024072723630645554" free_energy=-203.27905805 pbc="T T T" +C 9.64262380 10.58597480 11.94485020 2.25242183 -1.11248610 -0.46559238 +C 9.21116360 9.24152280 11.90674440 0.69279019 0.69047797 0.07875460 +C 11.99711520 9.85329440 11.85628220 2.31138872 -3.27813823 0.50237396 +C 11.08721680 10.81048460 11.89579620 -3.11708002 3.43134926 0.48942657 +C 10.22662840 8.22566460 11.90608480 -4.02625155 -0.08576759 -0.13811445 +C 11.51701840 8.47904620 11.87125280 4.65396360 1.23758028 0.01801856 +C 8.74278740 11.74304580 11.88275060 -2.92189218 -2.83028055 -2.29135069 +C 7.73830260 8.90479560 11.81084080 1.19207618 0.76137493 0.13368152 +C 13.50595400 10.16585360 11.89497500 -0.99190559 -1.39763575 -1.42708514 +C 10.11512580 11.49142040 7.37214220 -1.56834388 2.96267782 -1.72486345 +C 10.46168140 10.47283220 8.36607680 2.72357785 0.72996857 1.14666322 +C 8.40280860 10.10328460 6.53571400 1.36565396 -1.83862216 -0.67264758 +C 8.88626340 9.06760620 7.54607060 -2.30218472 -2.16983292 0.01281345 +H 11.41810780 11.89542160 11.95462480 -0.30888083 -1.00967794 -0.16917351 +H 9.83267880 7.22048260 11.87467380 0.07110202 -0.61070643 0.05849131 +H 12.32154420 7.68708320 11.88680900 -0.95219664 0.52252085 -0.08557142 +H 9.18283040 12.65407160 11.93665660 1.66856429 2.94070649 0.04712394 +H 8.09327420 11.67717060 10.89205580 1.13117012 0.27132210 1.47281803 +H 8.00075500 11.68187780 12.65180900 -0.80440389 0.02108577 0.85990931 +H 7.20851440 9.40943080 12.62729820 -0.32177870 -0.27394029 0.11646981 +H 7.35591240 9.30758080 10.87376220 -0.26331694 0.11809048 -0.37360990 +H 7.62415520 7.83526420 11.80264960 -0.41595813 -0.67979035 0.21400421 +H 13.65590960 11.05897800 11.30267960 0.40724179 0.33660487 -0.50808870 +H 13.89068820 10.38486580 12.85959420 0.20770854 0.15354674 1.41209948 +H 14.10216100 9.29351540 11.49688500 -0.41651993 0.79880105 0.11900191 +H 10.93353560 12.15377740 6.94251660 -0.34939815 -0.92142270 0.73014212 +H 9.31224860 12.23445500 7.72189260 0.84574944 -0.61027593 0.37575605 +H 7.57890940 10.66208460 6.88798640 -1.26624611 1.02692431 0.88787424 +H 8.06375980 9.57910480 5.62059880 0.18758617 0.15112595 0.00261170 +H 11.35193240 9.91088700 7.93680560 -0.76316630 -0.25786917 0.38004928 +H 10.85179000 10.95148800 9.30823240 -0.31727650 -0.27432710 -0.55975932 +H 7.97097740 8.41861920 7.89653000 1.37232642 0.91604294 -0.53309895 +H 9.62813520 8.32694300 7.06604260 -0.49902331 1.01600627 0.60362508 +O 9.36447360 9.69975720 8.71491940 -0.10672675 -0.87464824 0.03035558 +O 9.49969460 10.91986500 6.19907620 0.62922899 0.13921483 -0.74310845 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=1.0 energy=-203.81841977 stress="6.861694183572998e-05 0.00015614826527370084 0.00016704571551316448 0.00015614826527370084 7.820964204148249e-05 0.00010332325902829702 0.00016704571551316448 0.00010332325902829702 0.000718770755389617" free_energy=-203.81841977 pbc="T T T" +C 9.72428580 10.46155020 11.84685300 -3.11057308 0.86862867 1.03214551 +C 9.21793860 9.15667760 12.04974080 -1.14446971 0.07308764 -1.40507415 +C 11.95824240 9.70645740 11.82678240 2.88404657 -2.30476442 0.27998713 +C 11.05296260 10.72327060 11.81024880 0.53468546 -0.45074024 -0.31359042 +C 10.13340640 8.12493960 12.00060580 -0.03344844 -1.36476853 1.01547719 +C 11.50170000 8.37960040 11.94246240 0.58618467 -0.80257886 -0.01074327 +C 8.73210720 11.62755660 11.79391760 -0.14349604 -0.76567827 -0.93138155 +C 7.69183060 8.85159980 12.01832700 1.87858920 0.56045890 0.82808518 +C 13.50921040 9.92999580 11.78201540 -1.46038883 1.04147399 1.27112245 +C 10.00865140 9.19074900 7.11670300 -1.09044448 -1.60949957 -0.22866183 +C 9.72219320 9.69087920 8.50898160 -2.95147309 0.61114694 -1.38555203 +C 9.36266920 11.18135520 6.15343060 -3.68379658 0.91755580 0.57865980 +C 8.95134300 11.72668960 7.57561300 2.11112422 -0.49357658 -0.49510132 +H 11.41607980 11.69816900 11.69238960 0.38187130 1.71916511 -0.15592901 +H 9.75575660 7.08501060 12.18269260 0.39140643 0.64520152 -0.36533056 +H 12.20720860 7.49347280 12.01650700 -0.57952637 1.12121553 -0.20366863 +H 9.21244800 12.59311300 11.74215660 0.49018456 0.46498058 -0.08018407 +H 8.11303000 11.53387800 10.86828420 0.18222782 0.07324488 0.34928380 +H 8.03350340 11.67566000 12.62801820 -0.17223773 -0.25763532 0.37133562 +H 7.25908240 9.34898140 12.87340720 -0.57155439 0.50503259 0.43181267 +H 7.23219620 9.23427620 11.11897480 -0.30824621 0.09139615 -0.51623304 +H 7.48555100 7.80189580 12.17828360 0.04416568 -0.58713576 -0.27580860 +H 13.68396600 10.79731980 11.12430040 0.35713165 -0.09608011 0.13409975 +H 13.89086220 10.16688960 12.83659080 -0.36324920 -0.12088042 -1.16928695 +H 14.04916320 9.06084820 11.43364400 0.13969335 -0.41860115 -0.28626232 +H 9.78229720 8.08469720 7.06726620 0.41166979 0.76433163 0.01538522 +H 11.04810740 9.38444820 6.88957040 0.75330941 0.06774319 -0.43110476 +H 10.35364400 11.43778900 5.91662020 1.84197665 0.42224714 -0.31536667 +H 8.65749860 11.66736160 5.40363640 0.68802733 -0.54256494 0.46973750 +H 8.66093680 9.37292980 8.78070660 0.58467880 0.25326304 -0.17933157 +H 10.32865420 9.27150560 9.24056940 1.62669558 -0.74182553 1.44495100 +H 9.15825700 12.80016880 7.70821680 -0.18984201 0.00564890 -0.27819834 +H 7.92534940 11.48952020 7.81225360 -0.85809628 -0.15214401 -0.02934330 +O 9.81605880 11.10571680 8.56166800 -0.00875760 0.40088052 0.16525796 +O 9.14121660 9.77456980 6.10202140 0.78193158 0.10177101 0.66881158 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=1.0 energy=-203.63575327 stress="0.0005747879466248669 -9.536461087773727e-05 1.9847175141104146e-05 -9.536461087773727e-05 0.00025602381452500595 -3.619341291539086e-05 1.9847175141104146e-05 -3.619341291539086e-05 0.00036570587311867986" free_energy=-203.63575327 pbc="T T T" +C 9.63179100 10.58060500 11.87033260 1.86369591 2.70406383 -1.06649448 +C 9.24589020 9.26967180 11.76480920 -2.30267480 -1.16628682 0.93066501 +C 11.95512280 9.77979800 11.83216880 2.83017690 3.75366413 -0.06497841 +C 11.05044120 10.83821580 11.80343080 -1.49788408 1.32114867 1.01809311 +C 10.16934220 8.24428020 11.83665900 0.11795114 -1.53399189 -0.46580724 +C 11.53436260 8.50788020 11.84645860 -0.03575598 -3.04807390 0.05452255 +C 8.65352280 11.78356100 11.77317220 1.83822256 -0.96390949 -0.62555541 +C 7.75952940 8.91328800 11.72446860 -0.67364291 3.00329433 -1.21304638 +C 13.47491960 10.18721800 11.84044840 -1.00218735 -1.95110389 -2.03774174 +C 9.01407540 11.42281800 7.03158740 -1.91614881 2.07284266 -0.02023840 +C 10.23333320 11.40528080 7.86595020 1.12023398 -0.51201448 -0.06362399 +C 8.73369680 9.11861640 7.20522240 -0.21857474 0.41015421 0.74883915 +C 10.00049620 9.09163120 8.07944460 0.06341395 -1.18824873 -1.52853434 +H 11.41909500 11.93671280 11.88458600 -0.52895862 -1.76817324 -0.30288402 +H 9.81935960 7.17741120 11.79301740 0.22451185 0.87694940 0.10756523 +H 12.26360280 7.65225420 11.85164600 -0.55940654 0.72597534 0.03428051 +H 9.21584760 12.73836400 11.81049600 -0.23018204 -0.31220345 -0.06693008 +H 8.08784320 11.70785680 10.83951980 -0.07331554 0.12793678 -0.23866974 +H 7.95845100 11.75023340 12.56836960 -1.05409798 0.08034349 1.17301117 +H 7.13882480 9.42260820 12.52478320 0.70055485 -0.49248907 -0.42043403 +H 7.29699500 9.37281480 10.74642580 0.65245275 -0.86750638 1.29812653 +H 7.56241480 7.87534980 11.73569640 -0.17218186 -1.39788633 0.01270360 +H 13.70909260 11.08058400 11.23084020 -0.26552067 -0.24859605 0.13153174 +H 13.87009300 10.30834660 12.80795040 0.38116668 0.37802916 1.69007484 +H 14.03485580 9.30046400 11.41788980 -0.20147048 0.78450987 0.11872047 +H 9.02350440 12.29336620 6.29339960 0.05173685 -0.96004980 0.58689326 +H 8.15955220 11.59904240 7.73015460 -0.05829913 0.24379504 -0.05554688 +H 7.85507840 9.21403860 7.85961540 -0.32480220 -0.13924927 0.32610403 +H 8.59276900 8.25125840 6.55823640 0.22844934 -0.33989434 0.01941048 +H 11.08573800 11.28479540 7.18079600 0.52983854 0.11029311 -0.02522160 +H 10.37688440 12.29079740 8.50157080 -0.16812964 0.12104225 -0.20736840 +H 9.92934980 8.30496020 8.83315760 -0.03600020 -0.15423002 0.21699192 +H 10.83014360 8.79523820 7.35717580 -0.11655453 0.53508653 0.68894371 +O 10.21128880 10.29704140 8.75839860 0.06147240 0.06804867 0.36006095 +O 8.72268720 10.24276720 6.34173760 0.77191041 -0.27327031 -1.11346310 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=1.0 energy=-203.46935928 stress="0.0008921704957136772 0.00010981498401352781 0.0001878471300184884 0.00010981498401352781 0.0006541031409363079 -5.481489921888143e-05 0.0001878471300184884 -5.481489921888143e-05 0.0014102370179835794" free_energy=-203.46935928 pbc="T T T" +C 9.62521240 10.62384320 11.65619240 2.51034509 -2.01637888 0.53320149 +C 9.17567640 9.26672820 11.68145040 1.92325730 -0.04533257 -0.20778593 +C 12.03519380 9.79491700 11.67440420 -1.69831634 -0.35650470 -0.04928905 +C 11.04791500 10.80263060 11.66432100 -0.59989845 1.00070930 -0.23355985 +C 10.11330620 8.19887940 11.69793060 2.72735202 2.97027920 0.01951316 +C 11.54520920 8.45225940 11.69560000 -2.48780755 2.55610665 -0.00895208 +C 8.72773260 11.77159680 11.61823340 -1.97766575 -0.34920477 -1.86775218 +C 7.76405860 8.94504280 11.59344340 -1.10990436 -1.86267658 -0.29138575 +C 13.49261700 10.16956220 11.64378540 0.71449385 -2.11158987 0.00096788 +C 8.22924580 10.69212540 7.57098860 -3.12471324 1.44658227 1.11640389 +C 9.35774820 11.68756960 7.60906700 0.81795208 0.02090520 1.09924227 +C 9.67617460 8.87312160 7.87762640 -2.69487073 -0.60215592 1.60811950 +C 10.78520300 9.85913440 7.98113020 1.81913098 -0.51283980 -1.65109394 +H 11.38347860 11.86401740 11.56918580 -0.06495020 -0.59309682 0.16682738 +H 9.81455060 7.20151040 11.69334580 -0.81844718 -1.77187153 -0.01309663 +H 12.26618460 7.70742080 11.65983780 1.15882866 -1.89077489 0.00911795 +H 9.25371800 12.70561180 11.48973400 0.16263850 0.51989259 0.00685406 +H 8.00565640 11.61610780 10.72068280 0.95713937 0.47273530 0.83688696 +H 8.00592740 11.82115000 12.43062080 0.00739924 0.08897288 0.65672015 +H 7.23126860 9.37581900 12.41822880 -0.77864010 0.49918733 0.60506171 +H 7.30947840 9.27065320 10.64797080 -0.14557418 0.21364113 -0.05850860 +H 7.59317460 7.82510580 11.65424940 0.12998071 0.94124165 -0.06998848 +H 13.67242700 11.06660900 11.04193920 0.09053695 0.08417541 0.09755366 +H 13.87454880 10.28819940 12.69671220 -0.07721393 0.10500001 -0.78305585 +H 14.07001920 9.26743320 11.16971580 -0.61781065 1.52077122 0.72843987 +H 7.35923900 11.04101060 6.89701400 1.01299214 -0.04096848 0.87576676 +H 7.78622400 10.61827280 8.66828240 0.60229506 -0.05744657 -1.50515922 +H 9.21871420 8.65228080 8.96731640 0.80087347 0.55303384 -1.91199679 +H 9.94872980 7.86198440 7.48623640 -0.06700072 0.80560497 -0.22139113 +H 9.71274560 11.82762840 6.57809860 0.32835017 0.28469961 -0.11647211 +H 9.14338080 12.65799140 8.13598600 -0.24131139 -0.65799895 -0.67532449 +H 11.54088280 9.48521600 8.67624880 0.22912474 -0.17482846 0.18933431 +H 11.30192980 9.93275320 6.93339920 -0.62062761 0.03301352 1.18218734 +O 10.42720600 11.12353260 8.45130100 -0.88029187 0.82989650 -0.56276992 +O 8.55160500 9.45780720 7.05319060 2.01235389 -1.90277977 0.49538364 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=1.0 energy=-205.72571397 stress="0.0005859052789893263 -0.00047945574166251124 -0.0003868042461451951 -0.00047945574166251124 -0.00011852077825551056 0.00019381669659175694 -0.0003868042461451951 0.00019381669659175694 0.0005416650815730091" free_energy=-205.72571397 pbc="T T T" +C 9.33660720 10.79916200 11.40164000 1.29112182 2.02551766 -0.04839589 +C 8.90766660 9.50155220 11.44288440 -0.82833330 -1.58642176 -0.52241224 +C 11.67243080 10.04158440 11.75237520 0.10471395 -0.80782707 -0.05823822 +C 10.73176360 11.06365600 11.56463320 -0.91766375 -2.23746554 0.03947910 +C 9.85465340 8.47074480 11.57513160 -0.61541457 -0.78431933 0.00014088 +C 11.21548660 8.71512560 11.69852380 -1.07842957 0.25285498 0.50722331 +C 8.41504280 11.99478120 11.16198560 -1.56907893 -2.33327988 1.21810609 +C 7.45608840 9.15575220 11.22726340 -0.88799115 2.13570670 -1.10371457 +C 13.14216660 10.25231240 11.96817200 -0.19694860 1.06653911 -3.59135704 +C 9.78162140 10.32748760 7.44871800 -0.37271592 -0.26926267 1.34151019 +C 8.85836020 9.14127180 7.08286760 1.21265898 0.36740075 0.19535247 +C 11.12131600 9.86555300 8.01373720 0.51206335 -0.54902447 -1.01429228 +C 7.59719400 9.60298300 6.43602500 -0.70494117 1.48486751 0.06396721 +H 11.06037840 12.04696400 11.55548300 0.66338111 2.13244520 0.02436628 +H 9.45069980 7.42826920 11.58391220 0.45071572 0.60759042 -0.01227817 +H 11.84868940 7.86958940 11.90323820 0.62195941 -0.28055309 -0.12808364 +H 8.99319540 12.87410880 11.18986980 0.59283748 1.45841458 -0.13304788 +H 7.87462040 11.85887780 10.19825700 0.12393129 0.30294993 0.36472398 +H 7.62828040 12.02061020 12.01900820 0.94917261 0.13754643 -1.29776953 +H 6.79682480 9.67608580 11.95361220 0.20254640 -0.11019905 0.01144271 +H 7.04542540 9.55394740 10.21218180 0.76399149 -0.54563653 1.19797263 +H 7.20210000 8.12360280 11.26473220 0.07007295 -1.21967624 0.08726839 +H 13.36665920 11.29964180 11.68738160 0.25762861 -0.16190421 0.01974594 +H 13.48833100 10.12942240 12.92231420 0.65208818 -0.50505759 2.97664518 +H 13.78037220 9.59233040 11.30892340 -0.64420906 0.46906613 0.38657688 +H 9.99420460 10.95635160 6.59898940 -0.10810193 0.47490935 -0.66108127 +H 9.27557560 10.97050580 8.24045200 0.35471237 -0.46692422 -0.69844541 +H 8.64440540 8.56844320 7.99798100 -0.01495193 -0.07630450 0.05656975 +H 9.43450460 8.47147820 6.41321280 -0.19124650 -0.02483256 0.04778712 +H 10.92801640 9.10384940 8.80037180 0.31349969 0.35882873 0.19169167 +H 11.72747700 9.34348140 7.22090300 -0.52506257 0.19122225 0.34256397 +H 7.06052920 10.36817760 7.08003960 0.23494520 -0.85772698 -0.38677199 +H 7.76601960 10.13526720 5.49189740 0.32426585 0.11668801 -0.15621147 +H 6.94775580 8.79211920 6.16531100 -0.74632680 -0.65160268 0.09746355 +H 11.61300220 11.17796820 9.31726880 0.53248545 0.14783551 -0.63915574 +O 11.96876900 10.96122120 8.41211400 -0.82737615 -0.26236487 1.28065807 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=1.0 energy=-205.49891325 stress="0.00032120923081690745 0.0004246958114145015 0.0003878114384728388 0.0004246958114145015 0.0013751622457827842 0.00012315926810957495 0.0003878114384728388 0.00012315926810957495 -3.1611995420773525e-05" free_energy=-205.49891325 pbc="T T T" +C 9.32306960 10.82471320 11.60038140 -0.45028098 0.38463098 0.65151522 +C 8.83816180 9.52265560 11.66096680 -0.68225421 -1.24997016 -0.93962465 +C 11.68011380 10.02824680 11.88256500 -3.26994928 -1.63214560 -0.64668569 +C 10.68730980 11.05686800 11.71978500 2.60561667 0.28324116 0.47593634 +C 9.75544460 8.45070400 11.71001280 -0.42402208 -0.81758562 0.88490562 +C 11.10803160 8.65258960 11.87543420 0.37050333 4.40171788 -0.41556077 +C 8.35543520 11.97133900 11.50094680 1.38127224 1.57900242 -2.27593494 +C 7.34632620 9.21433380 11.47987280 0.96819016 -1.29012947 0.61807820 +C 13.14132740 10.26668280 11.97798440 -0.22851283 0.84887536 0.88835937 +C 10.13281820 10.22269680 6.96979180 -1.22296936 1.59016130 -1.54426494 +C 8.83843760 9.51232560 6.63339460 -0.69604549 -0.48735620 1.02454906 +C 10.68618400 9.84102780 8.26218140 2.32865926 0.13957873 0.62389952 +C 8.20000840 9.84794220 5.31153860 -0.70656952 1.85962148 -0.07255135 +H 11.08550340 12.11301320 11.73886880 -0.54518605 -0.79977139 -0.14489821 +H 9.40247260 7.38458460 11.78256420 0.03503432 0.94256672 -0.30699102 +H 11.80691320 7.89721740 11.90334840 1.39966257 -2.10574389 0.19575644 +H 8.94602720 12.98908100 11.51459220 -1.18439025 -1.64829420 0.06346277 +H 7.81955800 11.90939540 10.48872800 0.51538648 0.22500991 0.98440631 +H 7.58020840 11.96438420 12.23544100 -0.60480957 0.03704648 0.88755233 +H 6.76744280 9.70265140 12.26964340 -0.26445646 -0.13224851 0.18184473 +H 6.95639140 9.56859580 10.53627280 -0.12666665 0.32202126 -0.63493978 +H 7.19525400 8.08188540 11.49176040 0.00633665 1.27565823 0.18520551 +H 13.39609700 11.29635660 11.70464620 0.05384843 0.11001739 -0.28054105 +H 13.47439000 10.18604600 13.02131520 0.07339373 -0.17362906 0.21596129 +H 13.73020980 9.57573820 11.40596100 0.40860060 -0.53962426 -0.55716094 +H 10.80549500 10.04161160 6.15202000 0.95538652 -0.26324186 -0.54593504 +H 9.96684160 11.33181360 6.92255700 0.01411456 -0.44412485 0.23653178 +H 8.11228960 9.74812760 7.43260380 -0.06311179 -0.09892477 0.09104137 +H 9.02444480 8.42776760 6.72875360 -0.13208107 -0.09981248 -0.15956184 +H 10.00073880 10.02447060 9.06050780 -0.90222825 -0.17434287 0.79812307 +H 11.01509760 8.77871080 8.23518280 -0.17025620 0.13068849 0.26678896 +H 8.00742540 10.98788720 5.23580980 0.14027940 -1.43513520 0.12109611 +H 8.85970420 9.61705920 4.50446060 0.74571031 -0.24592330 -0.94890357 +H 7.24616560 9.33332740 5.09010620 0.15677748 0.06182508 0.34759516 +H 12.04269600 10.64280780 9.51353900 -0.35005785 0.01815943 -1.31707806 +O 11.85893220 10.70434700 8.52562780 -0.13492484 -0.57181858 1.04802268 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=1.0 energy=-205.62247559 stress="1.728921745604341e-05 0.0003959551598519993 0.00020572587673599888 0.0003959551598519993 0.0008067665594537179 0.000161256678349853 0.00020572587673599888 0.000161256678349853 0.0003623539642652611" free_energy=-205.62247559 pbc="T T T" +C 9.35671260 10.84237480 11.37196220 -0.98578194 -2.03772881 0.32766089 +C 8.86880580 9.49923840 11.54166860 -0.26390890 0.94680899 0.02817810 +C 11.60397860 10.03709520 11.63950140 2.42943688 -1.36140165 0.50596867 +C 10.71045920 11.02730640 11.44450140 0.01974708 2.32044675 -0.26047405 +C 9.80918340 8.48975740 11.77909300 -2.00202843 -1.89433492 -0.26805986 +C 11.15135620 8.74594560 11.81857500 0.53877110 -1.11577857 0.03850997 +C 8.42933540 11.95198620 11.13860280 -1.75680134 -0.01116780 -0.32350593 +C 7.38126240 9.21663880 11.49302580 0.14186556 -1.03829238 -1.63532951 +C 13.08898480 10.27441960 11.68574960 0.64826464 0.38923098 -1.84012655 +C 9.97517280 10.11061040 7.75872520 -0.12404928 0.25036282 2.53241217 +C 9.37522960 10.80283420 6.55448840 -1.41424680 -2.03115634 -0.45206272 +C 10.56832460 8.68850060 7.50367040 -1.80094389 0.83635174 -0.90463626 +C 8.66834980 12.11628800 6.82634520 2.11203853 0.20621951 0.57163693 +H 11.09362780 12.04989480 11.35025500 -0.00232210 0.04064503 -0.10927655 +H 9.43528540 7.39800080 11.84857020 0.50218702 1.59055284 0.05124211 +H 11.82614980 7.88411260 11.93684940 0.07712412 0.40114907 0.03798788 +H 8.93263020 12.90772020 11.09518680 0.21123514 0.49630751 -0.16570887 +H 7.82259440 11.78485280 10.19575300 0.53864938 0.27891276 0.59761906 +H 7.65969980 12.00292420 11.94755660 0.29644820 0.06185295 -0.26747247 +H 6.83329440 9.68518400 12.29752760 -0.31567684 0.50699589 0.41203514 +H 6.92090400 9.55713360 10.48277060 0.52841031 -0.45921881 1.39746251 +H 7.21034420 8.10547240 11.60750520 0.05115413 0.84565272 -0.24783029 +H 13.33120240 11.30743300 11.30884720 -0.03677751 -0.73170549 0.21187249 +H 13.52297960 10.17958220 12.65871600 0.15426336 0.00208933 1.15359373 +H 13.67947640 9.52064280 11.06454220 -0.77446686 0.77120483 0.34861379 +H 10.78634820 10.79422800 8.23709980 -0.93802436 -0.98894821 -0.61961878 +H 9.16018920 10.00109000 8.60150500 1.18017069 0.21999557 -1.19556140 +H 8.64354320 10.04894720 6.06476320 0.59924758 0.92094816 0.58880004 +H 10.14942380 10.86187880 5.80990320 0.66624977 0.53970429 -0.66820186 +H 9.67949980 8.01183240 7.17073340 1.14419383 0.62408034 0.43047212 +H 11.22978960 8.81193940 6.63204500 0.28040043 -0.44436426 0.08576679 +H 7.86966800 11.98605780 7.52859000 -0.85472765 -0.06044956 0.43667661 +H 9.41389720 12.81344480 7.31123020 -0.58899284 -0.29509816 -0.33876517 +H 8.34837680 12.56198960 5.90549040 -0.50965325 0.45646835 -0.61976194 +H 10.80136160 8.32939740 9.37842220 -1.07245321 0.33616484 1.80977967 +O 11.28716480 8.17637980 8.59125820 1.32099746 -0.57250031 -1.64989646 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=1.0 energy=-205.00851594 stress="0.0005410844651865738 -6.581437316651676e-05 7.301683127893012e-05 -6.581437316651676e-05 0.00027900971353382516 0.00015141980406558684 7.301683127893012e-05 0.00015141980406558684 0.0010463064110640655" free_energy=-205.00851594 pbc="T T T" +C 9.37193240 10.83741600 11.40505760 -3.52670046 -2.94987067 -0.82632336 +C 8.81830400 9.47475560 11.38817620 2.91660908 0.34661272 0.54379400 +C 11.69689700 10.00720320 11.49765380 -1.78485409 -1.95239437 0.14388480 +C 10.68691160 11.03062540 11.42384580 4.70178854 0.00200985 0.16737850 +C 9.82540480 8.46799940 11.50321100 -1.34455811 -1.58708126 -0.02070392 +C 11.21743240 8.64599180 11.56070320 -1.54493462 3.94979986 -0.34471529 +C 8.42930060 11.92774140 11.22206340 -2.38937796 1.66733335 0.94003530 +C 7.35886140 9.14272300 11.34500080 0.53756677 3.65160565 1.36369319 +C 13.17101700 10.23722720 11.51126960 -1.50474811 1.75371271 0.66485238 +C 9.82167200 9.74641240 7.72285560 -3.12873465 -2.40612588 0.05955675 +C 11.26964220 9.68203800 7.63066800 3.41315880 1.82863893 -0.47834340 +C 9.18838960 11.12603700 7.57995880 -1.18300203 -0.35014306 3.43310383 +C 11.94618560 8.32555320 7.77865360 -0.82394473 -0.38493691 2.56579879 +H 11.10628820 12.04486080 11.35275620 -0.30617582 0.06880207 0.03129497 +H 9.46706400 7.38889100 11.53690760 0.25258960 1.06019668 -0.07428661 +H 11.89772740 7.85797720 11.59154960 1.05760148 -1.54523858 0.13216333 +H 8.92278480 12.89841680 11.28988400 0.20056493 0.31186979 -0.33676735 +H 7.78204880 11.90720820 10.28940480 0.72771444 -0.12080516 0.68641448 +H 7.67528900 11.99834860 12.09939040 0.73935367 -0.34040718 -1.03298948 +H 6.86644000 9.69351100 12.22429280 0.32877540 -0.77467461 -0.78730108 +H 6.87439020 9.59746200 10.48398260 -0.27129750 -0.14831267 -0.52645352 +H 7.21253760 8.12810460 11.43385360 -0.59543215 -2.49978029 0.03410569 +H 13.33055480 11.23492460 11.13283820 0.46351161 0.70753044 -0.28815266 +H 13.55420300 10.23091360 12.52075300 0.33360557 -0.14686317 0.66074632 +H 13.70233360 9.56663000 10.91516080 0.96557570 -1.42640571 -1.08706601 +H 9.34371380 9.06341260 6.91754740 0.55164213 0.77440247 0.78697538 +H 9.51995360 9.20586180 8.70494700 0.10812502 1.03434833 -1.00092656 +H 11.72259140 10.35858020 8.44238840 -0.44149719 -0.52915576 -0.86810839 +H 11.60276260 10.14050480 6.64167140 -0.18346565 -0.24454808 0.76304998 +H 9.60802300 11.76945660 8.45773180 -0.46428232 -0.48948999 -1.50316733 +H 9.36415460 11.53547000 6.61511080 0.18695866 0.68996620 -0.93555458 +H 11.63705360 7.94398720 8.84028380 0.53481558 0.28684481 -1.49936227 +H 11.56345720 7.60613920 7.07702680 -0.18781604 -0.56891944 -0.63025492 +H 13.04947160 8.31814720 7.76630900 -0.22044467 0.30338260 -0.18313688 +H 7.44864400 10.47941460 8.43297600 0.14975944 -0.50557527 0.48111171 +O 7.67980500 11.10560240 7.74164980 1.73154965 0.53367162 -1.03434579 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=1.0 energy=-205.24871014 stress="0.0005006692268418352 0.0001905431810929593 -0.00010962579138890404 0.0001905431810929593 0.00043215436488785894 0.00010955505012447128 -0.00010962579138890404 0.00010955505012447128 0.00033063921487974825" free_energy=-205.24871014 pbc="T T T" +C 9.35161700 10.76862580 11.82738860 0.07838063 2.27509666 -0.29918812 +C 8.89936700 9.53854340 11.45374700 -2.60053915 -2.75180314 0.12024536 +C 11.67914160 10.03812980 11.54533360 -2.34207597 -1.48863565 -0.96041586 +C 10.72476540 11.03826520 11.77596980 0.62612658 1.23712802 1.06627885 +C 9.76442920 8.46120240 11.20991940 3.03488557 3.41842315 0.12119746 +C 11.18900700 8.73810420 11.19378400 -2.15304873 0.72406996 0.86136440 +C 8.34563340 11.89213320 12.12256600 2.88899580 1.34778189 -0.09473367 +C 7.34450540 9.21039380 11.44943720 1.67830282 -0.46948264 1.31318900 +C 13.09165540 10.30760340 11.52990640 2.02880991 1.00059261 1.49963253 +C 9.60592440 9.85774800 7.46428740 1.51277102 -0.86934595 -1.43284692 +C 9.87866520 11.18563940 8.05076180 1.27403232 2.32937477 -0.97880964 +C 10.93741400 9.04849680 7.20372020 -1.59236713 -1.15996955 2.41659140 +C 8.63646660 12.02413860 8.22989380 0.16279814 0.76108652 0.97504599 +H 11.08921360 12.10036020 12.04259700 -0.50043859 -1.46366611 -0.42466769 +H 9.38523100 7.54260120 10.93431780 -0.71629292 -2.15025858 -0.55060925 +H 11.86361640 7.93121360 10.98998220 0.58222472 -0.46565157 -0.18164207 +H 8.94318060 12.90121840 12.19917740 -1.01197351 -1.58437648 0.07323392 +H 7.66465260 12.03841380 11.30415680 -0.76340526 -0.07669774 -0.40508480 +H 7.85745460 11.70921900 13.06544520 -0.58890817 0.01461367 0.49809395 +H 6.90598580 9.51996940 12.44252120 0.23716179 -0.46166426 -0.67618123 +H 6.81673960 9.77397240 10.70735580 -0.42885073 0.44233234 -0.80895832 +H 7.20162680 8.10596820 11.27436960 -0.03470191 0.92872463 0.19853099 +H 13.31714020 11.31335880 11.18328340 -0.01217788 0.47559379 -0.30884260 +H 13.54756020 10.31555780 12.57034640 -0.36397219 -0.27840813 -0.69987163 +H 13.67063340 9.63544420 10.92367600 0.35924725 -0.65556521 -0.37315897 +H 8.98928040 9.31646560 8.16940940 -0.47030369 -0.69688907 0.00669501 +H 9.13028260 9.95740540 6.44730280 -0.16197262 -0.02943313 0.78645329 +H 10.55754300 11.76496860 7.33532460 -0.35950113 -0.51087369 0.67278655 +H 10.41761660 11.16768800 9.01654380 -0.04700228 -0.38060232 -0.15301858 +H 11.63974080 9.56476800 6.55739060 0.27163253 0.25047842 -0.39052059 +H 11.40069080 8.87974760 8.24852860 -0.27048374 0.16871661 -1.46294072 +H 8.06834400 12.21170800 7.32617160 -0.15737008 -0.03615057 -0.53221060 +H 8.00103900 11.49567180 8.93281600 -0.62319593 -0.12616792 0.33071446 +H 8.87014340 13.01472180 8.69598320 -0.09375056 -0.45656524 -0.25810013 +H 10.18653040 7.81014240 5.91931440 -1.82391700 0.38784116 -3.61084239 +O 10.59350020 7.70583040 6.72449760 2.38088009 0.35035273 3.66259061 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=1.0 energy=-205.46449558 stress="0.00021048289284836383 8.655332264850885e-05 -3.364129104136283e-05 8.655332264850885e-05 0.00018991231431655153 -0.00015137153847551637 -3.364129104136283e-05 -0.00015137153847551637 -0.0002991099007303652" free_energy=-205.46449558 pbc="T T T" +C 9.38529060 10.82553400 11.43567080 -1.44553730 1.72348778 -0.41726217 +C 8.92578080 9.56659040 11.72976100 -2.96131225 -1.49490945 -0.47429091 +C 11.64880620 10.02795460 11.68001080 1.48292750 -0.26026048 -0.69657157 +C 10.75380360 11.03804720 11.36071760 0.68550116 2.12121299 0.26940064 +C 9.79786680 8.50691220 11.93710720 0.14573410 0.23561899 0.50765615 +C 11.14364000 8.72695780 11.95465180 1.64630225 1.87080992 -0.51935785 +C 8.35245740 11.98787840 11.16708480 2.46754712 -1.57847850 -0.20530743 +C 7.36741360 9.24534440 11.69698200 2.08276992 -0.17496394 0.26565829 +C 13.19341380 10.31875560 11.63259120 -2.47057261 1.22826322 -1.21799827 +C 10.29178440 9.83670180 7.53593500 -1.33101473 1.17010928 1.48175310 +C 9.17959360 8.84786020 7.99541000 1.75256548 1.06486914 0.44736392 +C 9.69261420 11.15612040 7.00746820 -0.65891367 0.05501267 1.45336599 +C 9.81837380 7.55430560 8.43020180 -1.97054846 -1.17315220 -0.67264424 +H 11.11906880 12.12024580 11.16327960 -0.38362319 -1.70076170 0.15068407 +H 9.46722240 7.53078220 12.20131880 -0.68041021 -0.91005363 0.00721266 +H 11.91253920 7.99293880 12.09523000 0.11156762 -0.89541199 0.29818196 +H 8.95380780 12.86366280 10.96407960 -0.04329689 0.77700535 0.32573102 +H 7.82633160 11.79446960 10.25794380 -0.66626294 -0.35757825 -0.95129525 +H 7.63335820 12.06996840 11.94988100 -0.51299885 0.37909120 0.88422530 +H 6.89975640 9.76778300 12.51910220 -0.51129007 0.38215130 0.34165148 +H 6.89061600 9.50747600 10.75083980 -0.01798590 0.21872149 -0.17716691 +H 7.22572120 8.16997100 11.86606900 -0.01571246 -0.02476618 -0.02967817 +H 13.37874860 11.32671920 11.16841400 -0.20015142 -0.60939616 0.44462777 +H 13.54423500 10.32190440 12.62030980 0.87643515 0.03903799 1.69118507 +H 13.74788000 9.62220860 11.04585520 0.41615222 -0.96921940 -0.52600269 +H 10.93065860 10.08207680 8.41752680 -0.12600944 -0.14974449 -0.37530986 +H 10.90635520 9.41278540 6.77680600 0.73857172 -0.67115271 -0.90525616 +H 8.51228220 8.68226320 7.18220220 -0.91306317 -0.21851666 -0.88492174 +H 8.62886360 9.33459480 8.81913520 -0.03191885 -0.17361084 -0.04836327 +H 9.02284900 10.91501400 6.15719280 0.02015502 0.25586551 -0.08917052 +H 9.06781680 11.66943600 7.81756280 0.47298107 -0.71943591 -0.81488787 +H 10.29341340 7.02921420 7.59527820 0.38674251 0.10113453 -0.07488057 +H 10.44763900 7.64092520 9.27018440 1.24574499 0.34502368 1.04171463 +H 9.02108760 6.85892600 8.76114880 0.03635852 -0.02268520 0.00079256 +H 11.21605140 11.72756860 6.03775800 1.49046742 -0.66617437 -1.58831114 +O 10.68248820 12.12806460 6.69220400 -1.11790138 0.80285707 1.05747196 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=1.0 energy=-205.3883846 stress="0.0003018946374080058 -0.0001805790174715799 -0.0001260701831357044 -0.0001805790174715799 0.0008369038423057734 0.00018818362849999217 -0.0001260701831357044 0.00018818362849999217 0.0008615834060234466" free_energy=-205.3883846 pbc="T T T" +C 9.28394280 10.79413260 11.56288740 0.79370984 1.09413387 -1.10765648 +C 8.80008120 9.48280780 11.63470140 2.49630906 0.17102211 1.07347294 +C 11.64803160 10.04655600 11.91006560 -2.22291587 -1.75897101 0.81034739 +C 10.67571320 11.02992800 11.65653760 0.58175020 0.75335931 0.04468364 +C 9.70915720 8.44097760 11.95348720 2.07079368 4.16143328 -0.58143071 +C 11.09004640 8.72112320 12.09896260 0.07707916 0.29524142 -0.30761547 +C 8.38122780 11.98948140 11.18175080 0.09751525 -0.61621362 0.43726249 +C 7.40779160 9.20730520 11.54909300 -2.48833386 -0.99016733 -0.34954116 +C 13.09984980 10.29252020 12.12403000 0.36709845 0.96915798 -1.50043553 +C 10.11028960 10.25903520 7.35425020 -4.69216904 -1.86809406 0.75174470 +C 9.26175620 10.11994300 6.07673460 -0.89882199 -0.53238816 -0.83382461 +C 10.57203200 8.90347920 7.79070440 1.93645140 -0.88041835 0.39696968 +C 8.66856100 11.49479460 5.62560680 1.19993535 -1.75161754 -0.52121747 +H 11.04579860 12.07730220 11.53293140 -0.31650031 -0.56244043 0.04770851 +H 9.33962660 7.50287560 12.02890240 -1.02115561 -3.19961094 0.37885594 +H 11.77033140 7.88342460 12.32896280 -0.14059468 0.25032316 -0.05646221 +H 8.97873960 12.95626520 11.13949580 -0.77719786 -1.00520509 -0.00303309 +H 7.85907780 11.77290040 10.20644500 0.43088026 0.36504850 0.56229415 +H 7.57182280 12.03944680 11.95772160 0.36072133 0.38349632 -0.46976785 +H 6.80910000 9.75213920 12.30082020 -0.02380856 -0.01399702 -0.10665613 +H 7.00613880 9.45596780 10.55790800 -0.24225235 0.20605475 -0.13302022 +H 7.21573880 8.12724100 11.67478400 -0.13018847 0.12916694 0.10022985 +H 13.30779400 11.35794540 11.81581880 0.07081900 -0.70621887 0.33144781 +H 13.39821000 10.17876220 13.17566580 0.14041772 -0.25753789 -0.13830364 +H 13.67691340 9.64794320 11.39764300 -0.13877675 0.35156077 0.92360829 +H 10.86967480 10.91986840 7.23078620 2.76641142 1.94365033 -0.55388172 +H 9.43257520 10.72123980 8.15756580 0.69878210 -0.48519305 -0.61724481 +H 8.37145580 9.36402040 6.20529800 1.44500708 1.08870259 0.02493569 +H 9.91423860 9.66115460 5.25999840 -0.63452473 0.52073355 0.64605235 +H 9.81345600 8.19096560 8.17224180 -0.29738946 0.48628519 -0.05216761 +H 11.06483700 8.34195700 6.94162860 -0.32495985 0.54519031 0.40556045 +H 8.01900560 11.84103480 6.38636320 -0.83005119 0.70941734 0.95307451 +H 9.49285820 12.18189280 5.45984420 0.20377075 0.49771202 0.01746843 +H 8.11729040 11.39868900 4.69449680 -0.26191970 -0.01559636 -0.34342826 +H 11.24204200 9.23110100 9.66497300 0.36158592 -0.19845820 -0.89782723 +O 11.64661960 9.02665660 8.77367280 -0.65747771 -0.07956183 0.66779741 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=1.0 energy=-205.27578917 stress="0.0005831198807117184 0.0003024681384740376 -0.0001315617999061493 0.0003024681384740376 0.001067331215422514 -6.44099587150835e-05 -0.0001315617999061493 -6.44099587150835e-05 0.0003720276355689037" free_energy=-205.27578917 pbc="T T T" +C 9.34546300 10.75032880 11.47246660 -0.34330953 0.74516003 -0.55791707 +C 8.89530900 9.44202900 11.37589460 -2.61829337 -1.94641951 0.51019946 +C 11.62851920 9.94710780 11.83387700 -0.67015012 -1.72145328 -1.24269399 +C 10.70327740 10.96906340 11.64185680 1.22959314 1.92482926 0.83064093 +C 9.73367260 8.32252020 11.52750980 2.29458129 2.14730975 -0.25285980 +C 11.12633260 8.62109720 11.67902580 -0.36223510 -0.26156534 0.67253269 +C 8.37105500 11.92494600 11.32739120 0.16615159 -1.82463086 3.29481621 +C 7.34361160 9.15737440 11.24786920 3.88822879 -2.54500435 -1.07451996 +C 13.10501160 10.16001340 11.99768060 -0.70435144 2.64450444 1.50965652 +C 10.14331240 9.75281800 7.56790840 0.55852582 2.77746688 0.18678965 +C 10.70100460 11.20379860 7.94230440 0.80633666 -0.95152976 -1.61882413 +C 8.67741920 9.86259060 7.26607380 -1.17400039 -1.29374343 0.38844404 +C 12.21299180 11.15729320 8.24205720 0.19389534 -0.41664399 -1.82684186 +H 11.10466600 12.03886880 11.73384200 -0.62924031 -1.18661355 -0.23683760 +H 9.41404200 7.29721500 11.45624400 -0.36262102 -0.34926910 -0.00456981 +H 11.85297980 7.80106020 11.79467020 -0.22011724 0.05622509 -0.11247259 +H 8.91350360 12.83381460 11.45922340 0.30346480 1.02791376 -0.14769954 +H 7.82271240 11.85938540 10.44084300 -0.97147236 0.14576583 -1.71025763 +H 7.62024480 11.83229840 12.20801280 0.83290009 0.32924854 -1.20473486 +H 6.81623760 9.56804400 12.00956320 -1.82689303 1.47331640 2.44012028 +H 7.04093860 9.49280000 10.31261740 -0.99432428 1.06518782 -1.91387784 +H 7.15847900 8.05746220 11.20905020 0.18406424 0.44878081 0.28170941 +H 13.35830040 11.20978940 11.60962200 -0.04894210 -1.21825973 0.43162662 +H 13.31770140 10.17675040 13.11897880 0.17243051 -0.12575715 -1.10706105 +H 13.70139520 9.43783240 11.49628520 0.65891891 -0.85126231 -0.43761235 +H 10.70984220 9.44436020 6.69561380 0.17302724 -0.48044474 -0.32712238 +H 10.36535760 9.12522620 8.43015340 -0.15224314 -0.45878990 0.16129602 +H 10.19146380 11.61168940 8.79058160 -0.60326504 0.26018034 0.80206920 +H 10.53572200 11.90849380 7.08033940 -0.04834994 -0.46288465 0.46471370 +H 8.15669800 10.29338620 8.18394980 0.19632006 -0.38219942 -0.80109773 +H 8.39573100 10.50069760 6.37867900 0.45920988 -0.52982888 0.65991099 +H 12.40297640 10.51150760 9.09359820 0.22064076 -0.32546981 0.26311552 +H 12.81835740 10.77435640 7.31093120 -0.94088448 0.54565031 1.54651278 +H 12.57034520 12.15831500 8.47933340 0.26216685 0.29103539 0.08163796 +H 8.31896880 7.89024300 7.66373200 0.14747938 0.23664674 0.16423391 +O 8.13364900 8.50847980 6.93532160 -0.07724246 1.21254836 -0.11302568 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=1.0 energy=-205.07271944 stress="0.00016523529713460169 -0.0005969338883015612 -0.00011368658588280407 -0.0005969338883015612 0.0006117589080226329 0.00020712378753492296 -0.00011368658588280407 0.00020712378753492296 0.00030539611154460806" free_energy=-205.07271944 pbc="T T T" +C 9.30314740 10.69085860 11.39886940 3.65111356 5.51407694 1.13222320 +C 8.91320060 9.44571440 11.35929580 -1.34929504 -5.67390171 -0.13114896 +C 11.67420740 9.90903560 11.47024700 -0.89789581 2.83455620 1.00070472 +C 10.68136800 11.01392900 11.56313480 2.36932042 -2.89877099 -1.03875125 +C 9.85450180 8.32677320 11.36876880 -2.92748841 0.76229727 -0.27265949 +C 11.17930540 8.60681220 11.39279040 2.41767334 -1.30172115 0.06395987 +C 8.43548460 11.89674560 11.42505560 -2.85778302 -0.83398589 -0.15511112 +C 7.45113480 9.13370240 11.28944600 -0.84148370 -1.09346337 -0.50977477 +C 13.18791620 10.21054220 11.63599020 -2.42368268 0.48577099 -3.92430230 +C 10.23935440 10.09368960 7.80038020 1.59144327 -0.87181135 0.42184204 +C 9.55373120 11.38638860 7.46129440 0.50836841 -0.13534334 -1.17516624 +C 9.44511560 8.82152700 7.51272620 -1.57243661 0.27213975 2.47801626 +C 10.32732740 12.60456500 7.83341840 -1.12456932 0.70062680 3.10922827 +H 11.08615600 12.04584480 11.59289360 -0.46438663 -0.44634185 0.09434272 +H 9.40751460 7.29297940 11.31739560 0.64916355 0.91597498 0.10876315 +H 11.92444620 7.75047080 11.38391500 -0.69263818 0.85839624 -0.03595968 +H 8.90566340 12.86706940 11.52007380 0.52179068 0.15771156 -0.12951067 +H 7.79335680 11.86315320 10.49249300 0.33846540 0.40403188 0.68782721 +H 7.70081700 11.80701500 12.28743500 0.45765840 0.17166416 -0.70538672 +H 6.81771000 9.50768720 12.11601800 0.35446292 -0.05336648 0.06490227 +H 6.98586360 9.53236220 10.38101740 0.00564826 0.42824849 -0.24661913 +H 7.25884520 8.03914500 11.15898540 0.21490237 0.45184828 0.43487599 +H 13.37352300 11.22282400 11.20865720 0.12741734 -0.39549916 0.31550235 +H 13.45925520 10.17441020 12.61193380 1.01727432 -0.12450070 3.24975782 +H 13.74189200 9.48815340 11.03665640 0.34565066 -0.18467293 -0.00976953 +H 11.23990640 9.99165040 7.26078960 -0.81443032 0.29410631 0.48620275 +H 10.48730100 10.12322800 8.90480220 -0.12268410 -0.18913225 -0.76338213 +H 8.59371540 11.44947880 7.89577360 -1.52702112 -0.16173333 0.88000146 +H 9.35688300 11.43107200 6.38822160 -0.05108393 -0.08537182 -0.52671373 +H 8.38629960 8.99399700 8.01473880 1.40476324 -0.46404207 -0.65063015 +H 9.23860500 8.63983340 6.49004480 -0.04616846 -0.07380069 -1.45497056 +H 10.50756360 12.64781360 8.97684300 -0.23702215 -0.18143300 -1.29912166 +H 11.27583900 12.60708500 7.41639200 2.13540314 0.18778666 -1.14541689 +H 9.79513420 13.53862900 7.61903600 0.00269338 0.06560574 -0.29102835 +H 10.22565380 7.78005820 8.97396200 -0.08277118 -0.28071339 -0.85847921 +O 10.05668800 7.60258980 8.00491560 -0.08037200 0.94476320 0.79575247 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=1.0 energy=-188.96132533 stress="0.00011344108860435572 -0.00025286788905814 -0.00013878321972328708 -0.00025286788905814 -0.0003984395239029567 -0.00017334772358700492 -0.00013878321972328708 -0.00017334772358700492 0.0004256630206346849" free_energy=-188.96132533 pbc="T T T" +C 9.24038140 10.72128500 8.71157680 -4.99828104 0.16775337 -0.32068974 +C 8.71094000 9.39796160 8.76105640 1.54933823 -0.14064342 0.21248246 +C 11.48359720 9.93650020 8.65108140 3.13205441 3.52909085 0.01692003 +C 10.53665440 10.96414520 8.64078700 3.54086502 2.15625371 -0.30984192 +C 9.68929900 8.39425480 8.79890360 -0.58781453 0.71333467 -0.33625155 +C 11.05528180 8.69823860 8.72825080 -0.79556456 -4.19783165 0.23736659 +C 8.21846100 11.86505020 8.65889760 0.03698614 -0.06733674 1.97480983 +C 7.25630720 9.11964400 8.85457980 -0.18592687 -0.80645331 0.72253085 +C 13.00253180 10.26662720 8.63479420 -1.60631215 1.87549538 -0.42075049 +C 9.65524780 9.46091360 12.48857300 0.47077769 1.02062942 0.52069585 +C 10.68544320 10.60203660 12.63296620 1.00504556 -0.01068131 1.82253885 +C 9.80962760 8.35777100 13.57523180 2.65669928 2.44082081 -0.99939648 +H 10.92750200 12.02616200 8.53876460 -0.54020188 -1.03880170 0.16403309 +H 9.39181600 7.36992980 8.81928780 -0.29916247 -0.91015766 0.10831993 +H 11.76751200 7.85344200 8.73026860 -0.18912039 0.25673348 0.03544025 +H 8.77057920 12.81853920 8.62331140 -0.30899828 0.01682744 -0.05944197 +H 7.51409920 11.79350800 7.83104840 -0.05923665 -0.06348848 -0.34463972 +H 7.56262820 11.87033280 9.62746280 1.01292679 0.02973974 -1.37591515 +H 6.83720640 9.51698040 9.79831680 -0.02413861 0.15052041 -0.18435561 +H 6.66254920 9.48637060 8.02778620 -0.21747288 0.49523488 -0.43624049 +H 7.06208420 8.03550340 8.88776100 0.14568884 -0.02149978 0.00446336 +H 13.24890940 11.17936880 8.03117120 -0.49093424 -0.39507039 0.15919454 +H 13.42363680 10.50916760 9.60240600 -0.06281641 -0.13399553 0.75870945 +H 13.56864160 9.50231420 8.20049560 0.93564631 -1.63385569 -0.64863916 +H 8.67914800 9.98125100 12.55324680 -0.09182117 -0.46673582 -0.09904811 +H 9.78785960 9.03961860 11.49971420 -0.21192782 -0.32157705 -0.57922051 +H 10.62698040 10.99355680 13.71106200 -0.07536544 -0.11844379 -1.19802488 +H 11.73667860 10.17831800 12.57994300 -0.60839382 0.16350000 -0.17589235 +H 9.64801700 8.82037480 14.53286520 -0.18251674 0.00194816 0.83813296 +H 9.11850280 7.63519700 13.35102680 -1.78955251 -2.23087197 -0.19608161 +H 10.86286520 7.94611800 13.54058680 -0.89860063 0.18172832 0.07636009 +H 10.52459160 11.29677860 10.85959600 -0.00369831 0.56268447 0.07807602 +O 10.56297240 11.73293500 11.74547840 -0.25817088 -1.20485082 -0.04564440 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=1.0 energy=-188.48473216 stress="0.00013012697682225472 0.0002563395599886662 0.0005414534444815686 0.0002563395599886662 -0.0005541222537354853 -0.0002484399377899099 0.0005414534444815686 -0.0002484399377899099 0.00035911713011559635" free_energy=-188.48473216 pbc="T T T" +C 9.23354700 10.72852020 8.65588040 0.25765847 1.52232749 0.26000159 +C 8.73946740 9.42610360 8.60878240 1.14622984 -0.18376288 0.57015931 +C 11.52790420 10.03259280 8.47105400 2.17027501 -2.26897576 0.14167002 +C 10.61344540 11.05056800 8.56914280 -2.21517548 -3.29243874 -0.05396140 +C 9.68437460 8.42530080 8.52761460 2.60058753 -1.96266176 -0.74987569 +C 11.11725080 8.64421940 8.45852100 -4.79451081 5.07710876 0.31481418 +C 8.28283000 11.85987100 8.85129780 -0.99473056 -0.17514697 -2.88185907 +C 7.33049360 9.07150160 8.76102120 -1.95992617 1.00396692 -2.95649511 +C 13.06184840 10.30531100 8.49110380 -3.50713934 2.41482121 0.18445509 +C 10.24235680 9.97986320 13.69491540 3.33114428 2.24985094 -2.17039069 +C 10.24367840 9.86262580 12.10494200 -1.10345437 0.84842341 1.57146450 +C 10.00567780 11.47668580 14.13684600 -0.51382317 -1.45993207 0.99677878 +H 10.88744540 12.03085100 8.63066160 0.88939031 2.77371136 0.11622750 +H 9.36553320 7.36205160 8.41735020 -0.01530675 0.59417559 0.27730602 +H 11.77051520 7.89393360 8.35754980 2.50997788 -2.91854543 -0.31627067 +H 8.70306060 12.83889620 8.77245300 0.82805018 0.83499500 0.44870754 +H 7.56054000 11.90804140 7.95889540 0.44594983 -0.35580789 0.85631935 +H 7.65829780 11.76893200 9.69651420 -0.78834612 -0.09962754 1.39358463 +H 6.84204760 9.39618380 9.64533840 -0.38883507 0.59363543 1.22769929 +H 6.71880140 9.55383880 7.88083620 0.76392370 -0.38536399 1.32491461 +H 7.07207520 8.03695140 8.61991220 0.38162342 -0.93387463 0.11438415 +H 13.23004760 11.25311800 7.96900140 0.35990777 -0.04308941 -0.29256368 +H 13.34369460 10.47651420 9.50052420 0.53384579 0.02720709 1.29386337 +H 13.55967720 9.51425960 8.08922300 1.75863698 -2.24262028 -1.29225291 +H 9.57143260 9.29121940 14.07563720 -1.79104046 -1.34623626 1.00577241 +H 11.28665120 9.64181000 14.03131420 -1.10953818 0.39537324 -0.25417518 +H 9.20255900 10.17320780 11.77708200 0.60953965 -0.22197525 -0.02629261 +H 10.95889800 10.57158800 11.67219880 0.15159293 0.38438617 -0.01426543 +H 9.03691000 11.85882400 13.78349340 -0.18424534 -0.15261963 0.13306908 +H 10.03605740 11.52714720 15.26235240 -0.19431620 0.06390127 -0.77323754 +H 10.73183160 12.19136020 13.78085780 0.74212473 0.08869264 -0.38025067 +H 10.49985540 8.48365280 10.77486620 -0.06103429 -0.06348014 -1.22547995 +O 10.56502760 8.55939340 11.72279820 0.14096399 -0.76641788 1.15617920 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=1.0 energy=-188.77808038 stress="0.00011849769091325391 3.170488155958492e-05 7.801626760574436e-05 3.170488155958492e-05 -0.0003152325426817263 0.00011894772868726658 7.801626760574436e-05 0.00011894772868726658 0.00045756920334659776" free_energy=-188.77808038 pbc="T T T" +C 9.18615320 10.75705160 8.63538740 3.44578389 -3.38150283 0.73029956 +C 8.78857280 9.42082620 8.81093280 -0.56238205 -1.49894123 -0.21955162 +C 11.59208860 9.97337520 8.64506980 -1.70823848 -1.16678102 0.62047925 +C 10.58645180 10.94879400 8.62256780 0.54558734 1.30478793 -0.76344774 +C 9.71982080 8.34632840 8.80262020 0.44496525 0.56248690 0.59381088 +C 11.09216440 8.63575560 8.77416220 -0.03106023 1.15369656 -0.57455273 +C 8.29069720 11.82351740 8.62175480 -3.59797057 2.95346091 0.47298634 +C 7.33171800 9.06283240 8.93290860 -0.25593828 2.50926135 -1.47022841 +C 13.07184420 10.29195960 8.62606780 -1.81098195 -1.35149277 -2.27160407 +C 10.73323920 9.66289960 12.65495440 -0.79808079 2.03576819 0.32151865 +C 9.55370740 10.67635060 12.61127540 -1.70404940 -2.02265078 3.09084237 +C 10.54077860 8.55509060 13.64369740 -0.27230875 -0.34632012 0.42995695 +H 10.91110280 11.99546160 8.46663920 -0.01034141 -0.17086993 0.18394350 +H 9.39539840 7.27994700 8.93327640 0.09077475 0.94515098 -0.20783320 +H 11.81474520 7.85264140 8.73755080 0.55593254 -0.89761071 0.13038847 +H 8.74747860 12.81455980 8.47329800 0.14423089 -0.10659949 0.21727703 +H 7.52655900 11.75348240 7.81040000 0.17859741 -0.14640853 0.17956923 +H 7.64979840 11.87039500 9.57963620 0.80624396 0.04857639 -0.98091795 +H 6.87969100 9.49607100 9.82689160 -0.18792358 0.28285175 0.23485220 +H 6.77568080 9.49853620 8.02252060 0.38720388 -0.49705144 1.11897799 +H 7.15058660 8.03524260 8.95419300 -0.17923247 -1.98604920 -0.00846305 +H 13.18089040 11.17334440 8.01571580 0.55990521 0.65860853 -0.13563838 +H 13.42199500 10.38682760 9.59573780 1.03283081 0.49260783 2.12835625 +H 13.57547860 9.43734860 8.13754600 0.19192440 0.28037897 0.09619347 +H 10.89907180 9.37519300 11.63576020 0.30865926 -0.72417453 -0.82446129 +H 11.57054520 10.27205060 12.97460100 0.83258374 0.30239712 0.04126430 +H 8.60821620 10.15954660 12.28208080 0.52535214 0.08622375 -0.04022447 +H 9.29223140 10.97997440 13.71115280 0.46539354 -0.47111839 -1.08694569 +H 9.65848860 7.98049100 13.32652440 -0.03498877 -0.26559420 0.35435123 +H 11.41239580 7.88994040 13.66579900 0.01457405 -0.16862208 -0.09356848 +H 10.41070420 8.92040020 14.69708120 -0.12584594 -0.09315239 -0.70262488 +H 10.60784520 11.96117860 11.69139420 1.25902170 0.32882994 -0.32711316 +O 9.68987500 11.80989840 11.87403480 -0.51022209 1.34985256 -1.23789252 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=1.0 energy=-188.84784859 stress="0.00023289833664760464 0.0005417851182765181 -0.00013923537961040258 0.0005417851182765181 0.0006455725957875618 -6.15875233223226e-05 -0.00013923537961040258 -6.15875233223226e-05 0.0003223004837894586" free_energy=-188.84784859 pbc="T T T" +C 9.21639540 10.75249440 8.47968060 -0.66491921 -1.42057660 -0.71426647 +C 8.77337260 9.37243980 8.62248860 -0.43652200 2.08933514 0.52513538 +C 11.51789280 10.01600840 8.60897020 3.56643376 -2.79220308 0.23290867 +C 10.60231560 10.95239620 8.42209180 -2.58103294 4.41528260 -0.73224446 +C 9.70877220 8.41209640 8.84971840 2.65529494 -2.16858968 0.28668261 +C 11.11590460 8.70293480 8.83177040 -1.33329085 -0.75049444 0.34970881 +C 8.19441240 11.86023620 8.21031960 1.88723115 -0.65489543 2.67886326 +C 7.33591220 9.00939340 8.66979100 -1.54174622 1.47493634 -0.52063736 +C 13.01749060 10.32305500 8.56613960 -0.30748763 1.01554472 -0.42328279 +C 10.29044780 10.66239620 12.24506280 0.63058146 1.25914251 3.19173337 +C 10.11862960 9.39822020 13.11210760 -1.66189920 0.04919341 -1.40797295 +C 8.98251880 11.47246320 12.14070560 1.12570833 -1.64986870 -4.08071116 +H 10.93617520 12.01163660 8.18477240 -0.24775662 -0.98447249 0.33374021 +H 9.44036820 7.32286420 9.02955440 -0.00847288 1.23254225 -0.22964332 +H 11.85327940 7.89532240 9.01786080 -0.36790464 0.39692691 -0.15866707 +H 8.70685080 12.77524500 7.97945480 0.28091183 0.78843428 -0.02996319 +H 7.58165160 11.61187160 7.42569820 -1.70518683 -0.72125863 -2.21845716 +H 7.54696260 11.98638760 9.10112920 0.14361826 0.17204221 -0.14224031 +H 6.75007180 9.65909040 9.39151000 0.56478152 -0.62049604 -0.25323313 +H 6.82593440 9.28232700 7.69464320 0.37839998 -0.50789251 0.54389328 +H 7.16095120 7.95885300 8.90227980 -0.03789197 -0.16633278 -0.01193606 +H 13.22204520 11.19947320 7.88156680 -0.19142282 -0.49405390 0.70542345 +H 13.37535460 10.57114940 9.58687240 0.06796109 -0.01508976 -0.31811233 +H 13.62325880 9.50882720 8.15459000 -0.09077841 -0.29348979 0.16184286 +H 11.06754520 11.31074220 12.83745420 -0.89189683 -0.88252120 -1.10403071 +H 10.74212000 10.35327940 11.31758100 0.04008122 0.10991950 -0.85724797 +H 9.73534440 9.59665300 14.10476440 -0.01403198 0.45817710 0.62548490 +H 9.29704960 8.76513860 12.64689420 0.46917959 0.24315475 0.08488903 +H 8.55992100 11.75826140 13.02733300 -0.95816176 0.67218278 2.70141935 +H 9.15820300 12.37905020 11.51568500 -0.24996814 -0.40353952 0.18656930 +H 8.25900940 10.78367480 11.59610580 0.30351147 0.89613697 0.38090743 +H 11.61696580 8.38070920 12.36105820 -0.51297106 0.48675910 1.42861050 +O 11.29209420 8.67806980 13.27273340 1.68964738 -1.23393601 -1.21516598 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=1.0 energy=-188.84903241 stress="0.0002961353035866244 0.00044389008725198353 0.00023530699743437426 0.00044389008725198353 0.0004977689910378201 -0.00018591989555512555 0.00023530699743437426 -0.00018591989555512555 0.00023685280703354529" free_energy=-188.84903241 pbc="T T T" +C 9.20596040 10.81069060 8.72967380 -0.25927946 -2.56811737 -0.59474726 +C 8.71191700 9.42127220 8.65327380 1.79118827 1.55909068 -0.00288075 +C 11.49125780 10.05757700 8.63877740 4.86375122 -5.25816837 -0.99694346 +C 10.61479080 11.00362000 8.67337500 -4.34598497 5.00103118 0.76167777 +C 9.69282760 8.37962320 8.52820880 -0.81828542 1.34316551 0.04480242 +C 11.04186140 8.70449280 8.49592640 0.90418002 -0.47505471 0.30348383 +C 8.24512560 11.96001520 8.77706020 -0.81965341 -0.81770355 1.31735149 +C 7.25354500 9.13099820 8.69236780 1.27377368 -1.70748532 -2.16785333 +C 13.04627420 10.29365740 8.61504520 -1.92979403 2.13588240 1.75957721 +C 10.83896080 10.43024320 12.68769580 0.47597043 -0.44745767 -0.44528844 +C 9.58165260 9.58572920 12.72501120 -1.77139010 1.51834526 -0.54437598 +C 10.92366700 11.47841940 13.80469080 -1.98909945 -2.25541089 0.89839092 +H 10.89569100 12.07725740 8.74092780 0.23314421 -0.44646778 -0.09742074 +H 9.33052340 7.35452220 8.44989700 0.13632216 -0.12580627 -0.01522142 +H 11.80182960 7.87752540 8.40141980 -0.65813473 0.78578249 0.09448918 +H 8.76873940 12.91611220 8.82696980 -0.07449824 0.23122225 -0.20962089 +H 7.49457900 11.90070020 7.96618780 0.29774089 0.27348132 -0.04414978 +H 7.61564540 11.85620660 9.72745080 0.58224782 0.27517883 -0.81780268 +H 6.84369320 9.41853940 9.58320800 -1.38628783 1.01034247 2.59858268 +H 6.73167480 9.59441420 7.86801920 -0.40263930 0.51605449 -0.43013884 +H 7.06611500 8.04820560 8.58026960 0.09697267 0.07609508 0.07883503 +H 13.21516520 11.26471200 8.07426260 0.21417269 -0.71562467 0.32285379 +H 13.38879580 10.44178340 9.70258060 -0.23604374 -0.15855806 -1.26076489 +H 13.59535320 9.49415900 8.18752880 0.53237898 -0.92941145 -0.59990260 +H 11.66881280 9.68222700 12.76875040 -0.09498740 0.54327939 -0.06189031 +H 10.90465100 10.88742180 11.66938660 0.11629732 -0.05603100 0.42236602 +H 9.41022100 9.15430960 13.68379080 0.07536293 -0.46551959 1.28047282 +H 8.64120480 10.22751240 12.55086980 0.90333308 -0.17681668 0.18025474 +H 10.86371400 10.92394460 14.80794660 0.27751407 0.77842475 -0.98549079 +H 11.79368880 12.04726200 13.73752220 1.74834947 1.08347167 0.03191884 +H 10.05340900 12.14173740 13.78000600 -0.13441750 0.20549953 -0.05837498 +H 9.68576180 8.84500520 10.94373480 0.10171424 0.17746675 -0.89596300 +O 9.53250280 8.51123980 11.83011320 0.29608142 -0.91018069 0.13377339 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=1.0 energy=-188.81833034 stress="0.00032712055162701325 -0.00018821355029474164 0.00011777870026949778 -0.00018821355029474164 0.00015402878608775168 0.0002756715297589743 0.00011777870026949778 0.0002756715297589743 0.000656655113014117" free_energy=-188.81833034 pbc="T T T" +C 9.17203020 10.79139520 8.68332360 -1.27662212 0.19138846 -0.52702909 +C 8.74471940 9.47541740 8.82663940 -0.16004016 -1.23018670 -0.06917495 +C 11.55177080 10.02608420 8.64063820 -1.99667455 -1.24573791 -0.96521799 +C 10.51651000 10.99935580 8.53492540 2.51806998 2.15871495 0.66984929 +C 9.70048960 8.46282580 8.82700760 0.85082094 -2.05753716 -0.11316358 +C 11.09835200 8.67661220 8.68267980 -2.23788310 2.66151499 0.74163806 +C 8.14292560 11.91108540 8.56680300 0.52330540 -0.92940083 2.69783855 +C 7.30308320 9.11955880 8.90103720 -1.87431898 1.45105428 -1.05587450 +C 12.99130740 10.31085800 8.54455340 0.69122452 1.65238176 -1.11295550 +C 10.07213160 9.44613180 13.17713680 -2.94833966 -0.35270349 -0.31674120 +C 10.41931040 10.54960360 12.28647100 0.38753470 1.75462360 -2.72844158 +C 11.00261000 8.33545980 13.12492360 3.21618864 -1.17508774 -0.94627201 +H 10.84496840 12.09270760 8.50146220 -0.23321923 -1.19507849 -0.19635648 +H 9.38075220 7.36381020 8.91129900 0.17380574 1.47513594 -0.07402399 +H 11.75765040 7.87738040 8.78344060 1.27342371 -1.47688167 -0.05550065 +H 8.64246600 12.84408320 8.56711960 0.63658667 1.31027358 -0.35129352 +H 7.48077200 11.81903820 7.75083240 -0.84418286 -0.21291888 -1.28397578 +H 7.50374960 11.96390840 9.50626420 0.40181423 -0.25100850 -0.78055058 +H 6.78296440 9.65093580 9.75284280 0.28692493 -0.48455758 -0.60128122 +H 6.72553600 9.45733740 7.93434640 0.90689442 -0.20689532 1.42506201 +H 7.07241800 8.06309040 8.92932280 0.24780477 -0.58044663 0.37829697 +H 13.19164900 11.27521120 7.96228580 -0.24089152 -1.06386958 0.31646977 +H 13.39207780 10.55797960 9.51609280 0.45051840 -0.16697388 0.77873566 +H 13.56441140 9.48826140 8.07953080 -0.09576877 0.19405060 0.21127421 +H 9.96482980 9.81405040 14.17588400 -0.12780536 0.38489240 1.08884521 +H 9.04647160 9.07637980 12.87717800 0.43640021 0.22632236 0.23774225 +H 11.39977740 10.97624460 12.56069660 -0.09432427 0.18343514 0.06103389 +H 10.53399920 10.21864440 11.19116640 -0.03269633 0.02812292 1.21023957 +H 12.02304020 8.69155180 13.46568860 -0.50004227 -0.21331264 -0.44534011 +H 10.81313660 7.53156260 13.81275000 -0.56844230 -0.64398817 0.42642690 +H 11.15997400 7.88327520 12.08779580 -0.29387826 0.52446776 0.97903095 +H 8.62994880 11.33312700 11.86514800 1.11377317 0.45731115 0.50742185 +O 9.48269780 11.68887000 12.25970460 -0.58996070 -1.16710471 -0.10671243 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=1.0 energy=-188.51499809 stress="0.00019942230204336782 -0.0004190335018524819 -0.0003436871396394801 -0.0004190335018524819 -0.00010253222888620995 -0.00015249306276732808 -0.0003436871396394801 -0.00015249306276732808 0.00047432281193851263" free_energy=-188.51499809 pbc="T T T" +C 9.23549700 10.73363120 8.65305420 -1.91214529 3.08465694 -0.20961095 +C 8.73358080 9.47227360 8.36925440 0.40338367 -0.71707846 0.69789004 +C 11.46369320 9.98938500 8.24543380 3.41717722 4.58806186 0.58966532 +C 10.58662140 11.03293820 8.54594860 -1.18931687 -1.04723882 -0.05614465 +C 9.68195440 8.50399220 8.09474940 -1.16049278 -3.04929929 -0.23000563 +C 11.04776680 8.76864100 8.06948740 -1.06833884 -5.10858766 -1.30823344 +C 8.18828820 11.93039680 8.90268420 4.83433231 -0.55385958 4.42861526 +C 7.30164800 9.13645580 8.50326280 -1.95925904 1.15562473 1.11306227 +C 12.93973800 10.32750800 8.15324580 1.18700383 -0.29802509 0.95818848 +C 10.48965300 9.34794740 13.00900120 -0.96225170 0.07419515 1.66589365 +C 9.87343860 10.76452180 12.87387540 -0.44711275 -1.37466923 -0.48722082 +C 10.85810000 8.71993580 11.71486500 0.41417048 -0.60629387 -0.79277859 +H 10.87307200 12.05457160 8.64369180 0.59564861 0.75696510 0.16914542 +H 9.28016180 7.41166720 7.93947100 0.87486740 1.84536177 0.16058455 +H 11.75885580 7.93157840 7.80154100 -0.65158226 0.83238226 0.36498678 +H 8.80893620 12.90375100 9.05262200 -1.02066927 -1.33576827 -0.29533271 +H 7.52045180 12.05340920 8.16953860 -2.71277293 0.36461583 -3.07677836 +H 7.65837140 11.74991660 9.89387720 0.34954009 0.17723096 -0.96378341 +H 6.80719140 9.43019400 9.52832820 1.02621968 -0.29642096 -1.48489888 +H 6.68363840 9.66248440 7.74694860 0.10299221 0.11827885 0.13451393 +H 7.04678560 8.10110840 8.36431460 0.24327718 -0.89658670 -0.08487585 +H 13.11604840 11.30691020 7.69822540 -0.05622006 0.17514286 -0.08197932 +H 13.44883420 10.36828340 9.17855000 -0.71361262 0.04757590 -0.83791575 +H 13.57298360 9.59256660 7.60211980 -0.59040073 0.15341191 0.03149669 +H 11.36013320 9.42819580 13.66831860 0.27442604 0.04199382 0.15101664 +H 9.76311880 8.65553640 13.59344040 0.69113392 0.96861504 -0.75989354 +H 10.55421120 11.43289340 12.31140960 -0.02836146 0.00173989 0.41582026 +H 8.97644880 10.63387460 12.21522520 0.04701587 0.30688402 0.24951658 +H 11.59721460 9.31015120 11.15810920 0.11103657 0.19103010 -0.00094573 +H 11.33582620 7.72753000 11.88040820 -0.42287964 0.24481156 -0.22241874 +H 9.98589340 8.64504400 11.04572160 0.06535214 -0.30744139 0.00001509 +H 8.97681020 10.83828680 14.64058920 -1.33046762 -1.43827030 0.85726529 +O 9.56247380 11.35140780 14.12503560 1.58830665 1.90096105 -1.09485989 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=1.0 energy=-188.72683796 stress="3.0260658762946792e-05 -0.0006544902580568226 0.00026827087252426847 -0.0006544902580568226 -0.0001285488486888299 -7.44883169874301e-05 0.00026827087252426847 -7.44883169874301e-05 0.0006298482432580507" free_energy=-188.72683796 pbc="T T T" +C 9.17640760 10.80664820 8.65079620 -1.24572719 2.48494966 0.25541921 +C 8.69414960 9.52101600 8.67987980 0.47023306 -2.17000912 0.72512866 +C 11.44006700 9.99703840 8.48858860 0.82154539 1.55731175 0.73069708 +C 10.53109040 11.08631940 8.59367100 0.24371818 -2.83178499 -0.65384352 +C 9.65909140 8.45467100 8.64513460 -1.08907021 1.79471435 0.09634642 +C 11.00954540 8.67872680 8.57924280 -1.95083282 2.96814899 -0.39365637 +C 8.18192180 11.99561360 8.69967140 -0.99796332 -1.87952936 -0.31400591 +C 7.23700220 9.19404140 8.88876340 -0.37518051 0.82079461 -3.81388181 +C 12.91143900 10.29652620 8.49389880 0.98822017 0.94004323 -1.31846349 +C 9.78080120 9.75940320 13.29507360 1.08304240 1.08321264 -0.95081391 +C 10.83849800 10.07893760 12.20452960 2.01686896 -0.11183865 2.48853229 +C 8.95633740 11.00076980 13.61706200 -0.53901266 -0.43696616 -2.50125872 +H 10.84737580 12.08398760 8.51975980 0.67858290 1.43034771 0.00602668 +H 9.33197060 7.46622040 8.70927120 -0.82161985 -1.77108356 0.12510069 +H 11.69650920 7.93657080 8.57472780 2.12137031 -2.55525193 -0.00255839 +H 8.64908080 12.95013080 8.64907300 0.67530552 0.95689899 -0.23553221 +H 7.43957480 11.88518860 7.84905880 0.60615279 0.25430317 0.64673574 +H 7.56505000 11.99979140 9.62540880 0.19671812 -0.17076320 -0.19319159 +H 6.74404320 9.58490320 9.73028700 -0.40099518 0.80550355 1.58538482 +H 6.59858140 9.62211120 7.96873740 1.09431135 -0.71907765 1.57884874 +H 7.07258880 8.13676040 8.85037200 -0.08970062 -0.95996106 0.07756399 +H 13.17557900 11.28580200 8.01641440 -0.52809737 -0.51256792 0.28605527 +H 13.35689840 10.37347620 9.48299460 -0.05389174 -0.23974151 0.58307089 +H 13.53659160 9.59131280 7.90746740 -0.35980348 -0.17678822 0.27150760 +H 9.21516280 8.95527000 12.89040620 -1.12280731 -0.85504573 -0.36478804 +H 10.26666120 9.34014460 14.17431480 0.37306011 0.07492461 0.43703955 +H 10.42873840 10.34268100 11.25638940 -0.53725911 0.12817847 -0.92194010 +H 11.45772060 10.99118560 12.59939760 -0.64645236 -1.18912811 -0.73672145 +H 8.40049820 11.32761680 12.66855400 0.68245436 -0.18461469 0.89445441 +H 8.18126860 10.75455440 14.28978840 -1.01386253 -0.13738795 1.27001862 +H 9.53893080 11.83716640 13.95583540 0.46525418 0.53551321 0.38283951 +H 12.20094900 8.70819640 12.81909520 -0.73805360 0.38112241 -1.19216173 +O 11.72822000 8.91730100 11.95429700 -0.00650795 0.68557246 1.15204707 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=1.0 energy=-188.81396909 stress="-6.199566184557323e-06 0.0004204251399347345 -1.1295383895293451e-05 0.0004204251399347345 0.0002602260228911711 -0.0003358546823204275 -1.1295383895293451e-05 -0.0003358546823204275 0.000542144435715386" free_energy=-188.81396909 pbc="T T T" +C 9.19372980 10.80278880 8.64430380 1.77582065 -2.75236321 -0.02082654 +C 8.77896580 9.44910560 8.74954820 -0.79944620 0.26511490 -0.55812407 +C 11.52993660 10.05385420 8.61491760 1.52646127 -4.01835544 -0.65033536 +C 10.58100800 10.99529160 8.54223380 -1.59530239 2.95144639 0.44374457 +C 9.69235360 8.42328940 8.69350720 2.74881865 -1.28038280 0.63912562 +C 11.10377220 8.66497940 8.66554780 -1.14714450 1.82841539 -0.06021243 +C 8.27270880 11.88550980 8.67666060 -2.56633776 2.77791948 1.08218074 +C 7.34254320 9.05968940 8.83858780 -0.87595693 1.75658981 1.34037083 +C 13.00502640 10.36223260 8.54881740 0.68902143 0.46054394 0.56199135 +C 9.99520180 9.47729600 13.22384400 2.06413699 -1.89795628 -3.74489466 +C 10.30309040 10.46365200 12.09273700 -1.99094813 0.75580411 -0.13961007 +C 8.93313240 8.50896620 12.75502220 -0.60856721 -0.91340936 2.59225907 +H 10.88849200 12.05344880 8.54899640 0.12426720 -0.12393073 -0.21530276 +H 9.38311680 7.35994040 8.82357360 -0.07557563 0.67456109 -0.27509288 +H 11.84970760 7.86988500 8.68492380 -0.10973327 -0.09765518 -0.01327320 +H 8.74677960 12.91163040 8.62839360 -0.19488551 -0.90492002 0.07090660 +H 7.52167920 11.86913960 7.84762060 0.23931109 -0.11883581 0.32619714 +H 7.62929340 11.88385200 9.65884840 0.89153085 -0.02075483 -1.41167992 +H 6.91154600 9.49893880 9.81451360 0.22785989 -0.45195314 -1.15156202 +H 6.75481900 9.47691820 8.00428080 -0.09028932 0.03503844 0.09071736 +H 7.17157360 8.00174240 8.87957340 0.06228336 -0.84560339 -0.02470406 +H 13.21162420 11.25539540 7.89418000 -0.13256778 -0.51799003 0.61559238 +H 13.35556800 10.58288840 9.61315120 -0.08491252 -0.05528677 -1.10962389 +H 13.63636660 9.52083980 8.15208200 -0.59407984 0.43607408 0.31944176 +H 10.93636000 8.90783580 13.37625940 -0.10408512 0.12297886 0.23259520 +H 9.77725540 9.96187640 14.09204940 -0.94884172 1.50502397 2.73206899 +H 10.56411380 9.95138700 11.15092640 0.09236680 0.00694601 0.25590968 +H 9.32257240 11.04953140 11.86970740 0.96036596 -0.68542149 0.08918284 +H 9.17896420 7.88422200 11.92340340 0.38142953 -0.03826093 -1.13265067 +H 8.75215040 7.73458980 13.57356880 -0.03867030 0.79428718 -0.56911786 +H 7.99929840 9.04402760 12.62348100 -0.56055706 0.01478998 -0.39253247 +H 11.10051700 11.84548640 13.15995740 -0.55466005 1.24791680 2.05601919 +O 11.32391680 11.38823100 12.38253000 1.28888756 -0.91037104 -1.97876044 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=1.0 energy=-188.64310738 stress="4.233432139718313e-05 -0.00021983895247711755 -5.063120941029275e-05 -0.00021983895247711755 -0.00017560173226065343 0.00011065956630391496 -5.063120941029275e-05 0.00011065956630391496 0.0006935173348398919" free_energy=-188.64310738 pbc="T T T" +C 9.22379680 10.69719540 8.39155480 -4.88808499 -0.15067607 -0.15907363 +C 8.69842040 9.36079460 8.63432060 1.80999574 1.04514238 0.17431507 +C 11.46046980 9.92384900 8.27767280 0.60402203 2.38073757 -0.29773009 +C 10.49855700 10.99272340 8.15679580 3.78775079 -1.38795047 0.22292531 +C 9.69619160 8.38359380 8.74090200 -2.42717719 -0.18830753 0.30935469 +C 11.01949540 8.67755560 8.59382000 2.25607239 -2.07793361 -0.11617141 +C 8.20027560 11.82038540 8.30530520 0.96566381 1.01563208 0.39108893 +C 7.24718660 9.05640200 8.86004740 -0.30983128 4.16586764 -0.81339743 +C 12.93216240 10.25202280 8.15039140 1.58999728 -2.17502734 1.64267556 +C 10.38808180 10.80792640 13.06286980 0.36975336 -0.50872865 -0.54253719 +C 10.07311760 9.37216620 12.77398840 -2.49916553 -1.51919306 0.48050091 +C 10.69405560 11.57184420 11.80216240 -1.00224881 -1.75766523 -1.28967243 +H 10.92063620 11.99214140 7.99567560 -0.50940572 0.00760158 -0.09268819 +H 9.31928740 7.39393300 8.98213420 0.35390777 -0.46993343 0.01395778 +H 11.80657720 7.85592900 8.66829900 -0.98886404 0.81423034 0.03357981 +H 8.74146860 12.78836360 8.08022040 -0.55324872 -0.64597152 0.43927565 +H 7.45683980 11.72869260 7.52787220 -0.37728232 -0.43633011 -0.65540148 +H 7.61228040 11.91408540 9.23536480 0.19679382 0.15170553 0.05493219 +H 6.81488620 9.62455120 9.75123040 0.43259315 -0.67293994 -0.81408816 +H 6.63219220 9.38586900 7.95876880 0.49220913 -0.07656773 0.80210198 +H 7.07884180 8.05738060 8.92901380 -0.45787766 -3.24946912 0.60610537 +H 13.13584600 11.11596440 7.56807940 0.07461557 1.08011606 -0.72710101 +H 13.46039620 10.43298260 9.19449380 -1.04374411 -0.27346556 -1.58963069 +H 13.55208500 9.38036400 7.68808100 -1.00258469 1.15589206 0.61123584 +H 9.60250940 11.26201280 13.62829180 -0.97292964 0.36864878 0.42501982 +H 11.24252280 10.83351100 13.70561480 1.05625993 0.06648084 0.74575027 +H 9.12708400 9.26919560 12.14975520 0.84910752 0.26836534 0.44031976 +H 10.83902780 8.82199600 12.20678980 0.32299476 0.09554487 0.17466901 +H 9.79867460 11.59336300 11.13099100 0.46402349 -0.07512435 0.22627514 +H 10.94730580 12.55961900 11.99503380 0.65691514 2.17145487 0.44894616 +H 11.51244980 11.09269740 11.23752780 -0.08142734 0.09449634 -0.01171362 +H 10.45259480 8.62767760 14.54617500 1.53644297 -0.09160427 1.32719125 +O 9.67603760 8.59681840 14.01922160 -0.70524662 0.87497169 -2.46101515 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=1.0 energy=-205.14125978 stress="-0.0003035191461957451 0.00033321833128074565 0.00020332319531497187 0.00033321833128074565 0.0010153720687721072 -0.00011912348334274234 0.00020332319531497187 -0.00011912348334274234 0.0006844989408548484" free_energy=-205.14125978 pbc="T T T" +C 9.42423400 10.72227940 8.15415180 -3.38815056 -3.33313577 0.31717971 +C 8.90402660 9.35279460 8.25859820 4.28854876 0.07122597 0.02461450 +C 11.69509060 9.96454720 7.91674200 0.81018061 -2.85799194 0.43481130 +C 10.74492340 10.92230000 8.00417560 1.60498040 2.49559802 -0.81022649 +C 9.94613240 8.29193620 8.23620320 -2.98613477 4.14907158 -0.16204925 +C 11.23930580 8.61591540 8.06102120 2.69055249 0.82212329 -0.25303643 +C 8.43048300 11.79629540 8.16530160 -2.26547802 1.88432964 -0.66031748 +C 7.49467760 9.05396180 8.44091800 -0.75549385 -2.41364434 -0.18769215 +C 13.17585280 10.25097440 7.81590500 -0.85827314 1.06280564 0.90299133 +C 9.33600740 10.39855880 12.85980220 0.38924307 0.46587599 0.65778413 +C 10.91440740 10.41829920 12.85982840 -1.75322434 1.86255065 -0.73379308 +C 8.78173280 11.28374920 14.02073640 0.63291262 0.81711240 -1.24454168 +C 11.45759020 9.73255940 11.64419120 -0.14911769 -3.59842484 1.88172112 +H 11.09863540 11.94643140 7.82568520 -0.15386704 0.19975187 0.23955665 +H 9.62752780 7.32669240 8.33417520 -0.81204061 -2.76113536 0.29441827 +H 12.02143120 7.84217460 8.06036160 -0.24292941 -0.03924834 -0.04597312 +H 8.92607940 12.80235860 7.99061060 -0.57427139 -0.79268709 0.20546427 +H 7.58767300 11.67382120 7.31122740 1.69784101 0.19101413 1.61405177 +H 7.82289060 11.86323180 9.14601500 0.79941911 -0.09964536 -1.13504571 +H 7.09665720 9.47729440 9.34345320 -0.42356867 0.57928076 0.75974270 +H 6.89943920 9.40995620 7.59929780 -0.36256363 0.13688681 -0.22779106 +H 7.31132180 7.91439080 8.54368820 0.27741092 1.47349709 -0.27229060 +H 13.33279060 11.04071100 7.07574660 0.23689505 0.29804241 0.01013020 +H 13.54409860 10.59917780 8.82801840 -0.06884063 -0.22044195 -0.86763276 +H 13.73473420 9.39570240 7.50060260 0.49149232 -0.83266731 -0.14448709 +H 8.93031820 10.84479860 11.88746680 0.44990473 -0.74937176 0.61973289 +H 11.17678100 11.52171340 12.77401860 -0.09186242 -0.84411081 0.44735726 +H 11.24604560 10.02553280 13.82326240 0.25044716 -0.12650314 0.09159508 +H 9.14996940 10.90862160 14.96915580 0.16601514 -0.03226433 0.46439825 +H 9.08254880 12.38156440 13.87464640 -0.20273044 -1.26125450 0.21440482 +H 7.69316560 11.26699360 14.02207100 -0.43039331 -0.06047794 0.07233811 +H 11.11405060 10.11935200 10.73799340 -0.80927798 0.79499426 -1.64421961 +H 11.12190040 8.60051560 11.71972540 0.61585498 1.84258557 -0.44096020 +H 12.53347300 9.72420300 11.63027860 0.84507747 0.01425970 -0.02133521 +H 7.98147340 9.02420040 13.08238900 -1.80315165 -0.16777185 0.06208157 +O 8.92234160 9.00250060 13.06518040 1.88459373 1.02977084 -0.46298201 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=1.0 energy=-205.2719793 stress="0.00022426310266629 5.7847792057858e-05 0.0003982279367435893 5.7847792057858e-05 2.2977716390355156e-05 8.641775082878553e-06 0.0003982279367435893 8.641775082878553e-06 -7.966852614305731e-05" free_energy=-205.2719793 pbc="T T T" +C 9.27776080 10.66906440 8.28491500 -0.29910079 -2.34475459 0.77522049 +C 8.81750460 9.33414920 8.50699880 2.52328812 -0.50153952 -0.68550383 +C 11.61159140 9.88748060 8.36819040 1.36532584 -0.20104888 0.55940166 +C 10.64221860 10.85098080 8.24401560 0.32928743 2.16259716 -0.33246984 +C 9.77812480 8.27081380 8.65008860 0.22415618 3.10186540 -0.32818990 +C 11.14309400 8.60438880 8.60427360 0.50921554 -1.82071113 -0.00141382 +C 8.29023000 11.75104820 8.15405400 1.15234466 0.85901681 -2.84135661 +C 7.41335040 9.04255800 8.48102760 -2.35016015 -2.66537598 1.16225875 +C 13.14354920 10.23677960 8.39455400 -2.22980184 -3.27541551 3.01401162 +C 10.27603020 10.30816820 11.99502240 -0.56685205 3.93363150 3.39376730 +C 10.31934780 9.75116640 13.40835080 -0.41438119 -1.75622393 1.19287769 +C 11.36791240 11.38493140 11.86051060 -1.35530656 -1.96935111 -2.19940801 +C 9.26040260 8.58352380 13.62242420 -0.69225612 1.19655933 0.99252804 +H 10.96710180 11.88625540 8.11645920 0.16934341 0.20692915 -0.09791325 +H 9.46431660 7.27042960 8.78315000 -0.42121109 -1.14310915 0.18369506 +H 11.89308560 7.78228080 8.71238560 -0.47920201 0.44415704 -0.00679718 +H 8.83642360 12.70343420 8.03322500 -0.18536077 0.04398840 0.06051787 +H 7.72309360 11.61085780 7.18176260 0.08538558 0.16048302 0.93874604 +H 7.64104960 11.85092040 8.96597660 -1.45048543 0.03304757 1.42582789 +H 6.91685860 9.53471400 9.33468280 -0.24498959 0.01158626 -0.00420722 +H 6.83609140 9.31100420 7.59307900 0.14008825 0.27545358 -0.35993473 +H 7.22259720 7.89246980 8.63667960 0.26018154 1.81749856 -0.23058130 +H 13.34720040 10.94704200 7.71010240 0.93166225 2.55985321 -2.51191768 +H 13.42513120 10.59531180 9.42351060 -0.14976732 -0.20070573 -0.68659246 +H 13.68231360 9.28677100 8.19733900 0.09184207 0.48256502 -0.00536731 +H 10.31990580 9.57436900 11.31281320 0.61658319 -2.96168399 -2.76757845 +H 11.32625880 9.25364000 13.61220820 -0.75072120 0.81401382 -0.29474768 +H 10.14963300 10.55336240 14.19905440 0.23258857 -0.65306732 -0.90931221 +H 11.25752480 12.11529640 12.57037920 -0.35628113 1.91970713 2.10623125 +H 12.31697140 10.93141680 11.92862360 1.57585605 -0.56414542 0.05943270 +H 11.24615560 11.83991480 10.88601860 0.21555326 0.32013884 -0.58793927 +H 9.35550620 7.79971620 12.86424040 0.09498444 -0.10570989 -0.06794704 +H 8.20627660 8.99937820 13.57253720 0.91171847 -0.30956790 -0.20913866 +H 9.31098880 8.12374320 14.65646140 0.29297508 0.31698468 -0.88964221 +H 8.85989760 11.16847620 10.91055000 0.01724201 0.14904354 -0.91428569 +O 8.96365240 10.94485660 11.83407940 0.20625527 -0.33670992 1.06772797 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=1.0 energy=-205.31776306 stress="0.0001424810954275535 -0.0003974299098697721 2.9197792173900135e-05 -0.0003974299098697721 0.0007241514979919498 0.00030499899552647377 2.9197792173900135e-05 0.00030499899552647377 0.0007767506614711426" free_energy=-205.31776306 pbc="T T T" +C 9.27531600 10.69542880 7.97120500 -0.51165524 -3.50208907 0.60853139 +C 8.83904960 9.27008820 8.10592660 -0.99511850 2.56213851 -0.71766515 +C 11.62881680 9.90936040 8.43630000 -3.22181774 0.60644227 -0.53514186 +C 10.61132720 10.88777080 8.15162940 2.08879653 2.32643921 -0.06457111 +C 9.76193820 8.28191660 8.34263460 1.57201307 3.38691017 0.22611606 +C 11.11912480 8.62136180 8.55831280 0.38058764 -0.58648107 -0.36101794 +C 8.32422700 11.80553260 7.72419300 -1.12171073 -2.37111901 -1.78251303 +C 7.36210960 8.97801420 7.92786060 0.25673526 -1.47586890 1.98920061 +C 13.01238500 10.31253760 8.62731940 1.53455508 -2.19146093 2.07471686 +C 9.73740120 10.63830520 12.65957760 -0.49445849 -0.63135321 0.34245877 +C 9.88729560 9.27219860 13.28704100 0.42997937 -1.02188121 1.76934587 +C 8.71259440 10.59576180 11.53701700 -1.29875444 -1.44974880 0.16336619 +C 10.83084580 9.30616080 14.55489880 -3.04641028 -1.44930303 0.79675465 +H 10.93221520 11.99451520 8.05709200 -0.08261046 -1.46037586 0.14460929 +H 9.45779900 7.31537800 8.41383160 -0.86418950 -3.00095348 0.23342538 +H 11.80453680 7.79824020 8.74643440 0.24337021 -0.17157021 0.12322719 +H 8.86187040 12.68886180 7.64065100 0.90087904 2.09769990 -0.14810468 +H 7.77486760 11.60412600 6.72935820 0.48261387 0.42118671 1.20494066 +H 7.59017640 11.84752280 8.50828240 -0.68319289 0.22691169 0.53243570 +H 6.72293080 9.51210300 8.69408600 0.53697650 -0.40521958 -0.45578081 +H 7.00097740 9.29228080 6.97819700 -0.42524311 0.22884879 -1.20765970 +H 7.19510260 7.84933140 8.06827800 -0.03575675 1.35963161 -0.28847249 +H 13.35909240 11.14269760 8.05815420 0.21810634 0.81275625 -0.67443468 +H 13.17936620 10.52179320 9.73415420 -0.05093284 0.07461633 -0.91148681 +H 13.65193940 9.38773900 8.44229920 -0.24327280 1.06709515 -0.00063486 +H 9.38446660 11.39380820 13.42989720 0.34442263 -0.48433508 -0.35202219 +H 8.91325020 8.86531340 13.65159040 0.21310389 0.34405110 -0.33786672 +H 10.28069040 8.51682600 12.57056420 -0.12103731 0.49342460 -0.05226645 +H 8.98176020 9.88495780 10.71858140 0.02142384 0.03303154 0.61768730 +H 7.65799960 10.29197140 11.93890960 1.59307377 0.57470576 -0.58380048 +H 8.64316240 11.53472680 11.02942020 -0.30104162 1.16207043 -0.30510237 +H 10.32533920 9.96252140 15.32176740 0.64807277 -0.36477872 -0.45598296 +H 11.78234480 9.64094900 14.32206440 2.08635468 0.97586338 -0.48950547 +H 10.94350560 8.27547580 15.03588680 -0.24542678 0.98983450 -0.58815519 +H 10.84168960 11.74324540 11.58545080 0.86910093 -0.78920682 0.51280238 +O 11.05184180 10.96821620 12.18562760 -0.67753592 1.61208711 -1.02743337 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=1.0 energy=-205.70840804 stress="0.0001910312920726399 -0.00015608118153361586 -0.0003142727546158936 -0.00015608118153361586 0.0008127971555032194 -6.795956112855545e-05 -0.0003142727546158936 -6.795956112855545e-05 0.000325229293222252" free_energy=-205.70840804 pbc="T T T" +C 9.30106980 10.60257600 8.06707440 0.16002695 4.35137477 -0.44948074 +C 8.86365540 9.34883820 7.93585860 -0.21897619 -4.15488384 0.24872461 +C 11.60866900 9.89991000 8.08296380 0.02763723 0.45763707 -0.90569120 +C 10.64503260 10.95484880 8.05858140 1.52215696 -2.18907679 0.72923315 +C 9.80562340 8.26719220 7.93896720 0.95924454 2.08592904 -0.40310857 +C 11.18852420 8.54230160 7.93598240 -1.18086994 1.61551596 0.66330440 +C 8.34368600 11.78275440 8.08182340 -0.52431239 -0.54793263 0.58264326 +C 7.40759760 9.00980420 7.92432460 0.03074110 -1.47726343 0.82045928 +C 13.08505260 10.25094260 8.15949260 0.03170010 -1.47089128 -2.26278179 +C 10.32017480 10.28067540 12.63514580 -0.90502483 -0.45083891 -1.25392686 +C 8.93662860 10.35375060 13.26079980 -1.43181132 0.58678864 -0.05426616 +C 10.35880160 9.23988060 11.47039800 -0.67679293 -1.33056403 1.79364634 +C 8.79394300 11.42359480 14.35605400 1.47295206 1.01645089 0.40933906 +H 10.98869020 11.98444260 8.16348640 -0.12057476 0.05300940 -0.07537345 +H 9.49909260 7.25513240 7.89718220 -0.60809079 -1.09549650 -0.11942243 +H 11.91095900 7.74649500 7.90852240 0.41541653 -0.39559342 0.00456485 +H 8.85988640 12.73681420 8.05538000 0.26755124 0.29798360 0.22651114 +H 7.68652500 11.78212100 7.22442660 -0.40910224 -0.12883952 -0.69888891 +H 7.64250980 11.75588880 8.94535560 0.35058555 0.06591122 -0.05414090 +H 6.91451580 9.40044340 8.81976860 -0.13736985 0.05404291 0.31313226 +H 6.85776200 9.43311560 7.10494180 -0.32918782 0.23837785 -0.87503251 +H 7.27362520 7.88069320 7.94407100 -0.01077937 1.12322538 -0.16975803 +H 13.40446480 11.05939820 7.46731960 -0.35928800 -0.04880854 0.32590609 +H 13.36621360 10.49056660 9.14221280 0.55497814 0.53235394 1.67115946 +H 13.69901560 9.35682920 7.83442980 -0.41874275 0.62996047 0.39851073 +H 10.57010620 11.25733200 12.18336320 -0.07863705 0.30595036 0.00719050 +H 8.16784940 10.62321780 12.46696080 0.75787762 -0.42435246 0.44590443 +H 8.62113580 9.37491480 13.68306620 0.29860864 0.09896681 -0.25271264 +H 10.04409560 8.21059760 11.87723000 0.57181640 1.06070936 -0.23907911 +H 9.58831500 9.43194440 10.72992540 0.03790835 0.45345488 -0.52363978 +H 11.35296520 9.12419720 11.02863280 0.04901809 0.16494853 -0.22267512 +H 9.06165760 12.45268620 13.92884580 -0.46279152 -0.99938365 0.44874336 +H 9.53788760 11.26686120 15.19588440 -0.52397173 -0.02023255 -0.72441036 +H 7.80943700 11.47871160 14.84674780 -0.06012783 -0.08301351 -0.35483685 +H 12.07150300 9.84955000 13.19655260 0.74884077 -0.16811614 0.07033954 +O 11.24094160 9.99106260 13.66048560 0.19939100 -0.20730385 0.47991294 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=1.0 energy=-205.50615735 stress="0.00020185360078373702 -0.0002893260480661234 0.00035021248763437204 -0.0002893260480661234 3.7973216691691226e-05 0.0005157935206839837 0.00035021248763437204 0.0005157935206839837 0.0002685731862602898" free_energy=-205.50615735 pbc="T T T" +C 9.38996000 10.61164040 8.16253920 0.40405780 0.55149013 0.77515303 +C 8.94935720 9.30896360 8.33826820 -1.78037551 -0.72623895 -0.22795298 +C 11.70857420 9.81203440 8.16919960 -0.28631230 -0.45712216 0.29396981 +C 10.78955300 10.84449700 8.11828500 -1.96874624 -0.66702744 -0.32101562 +C 9.88658820 8.29402320 8.38341600 -0.51022191 -2.09827704 0.62330491 +C 11.24609540 8.49193340 8.35795940 0.23984376 1.00652371 -0.53248339 +C 8.40789540 11.75002040 8.18011240 0.21177694 0.55379678 -2.98291918 +C 7.44289460 8.95539480 8.42467660 0.71103199 1.27626953 2.11251035 +C 13.13541460 10.10951280 8.09515020 1.94383614 -0.10726667 2.44859078 +C 9.61938120 9.80253460 13.02116860 -0.30457579 0.91415693 1.39576514 +C 10.19079460 10.34600680 11.74619520 -0.76045932 1.61609374 -0.28087524 +C 8.15228620 9.45323840 12.91171000 -0.05642526 -0.65174158 0.83467713 +C 11.66453860 10.65614440 11.79362120 1.39443948 -0.48277285 -0.06652203 +H 11.04643000 11.86342640 7.96676020 0.77694787 1.00570542 -0.07897810 +H 9.52347860 7.24437000 8.51839920 0.14430472 0.66310438 -0.13119569 +H 11.93212640 7.65113360 8.39750260 0.17843753 -0.08142729 0.04791993 +H 8.95252900 12.71907020 8.07705500 -0.27154139 -0.37097046 -0.18126127 +H 7.66478260 11.65513440 7.26508720 1.13774601 0.27083454 1.59666430 +H 7.83664100 11.85658440 9.06704680 -0.82427145 -0.28507621 1.16888948 +H 6.94749480 9.45640720 9.34691220 0.72419506 -0.51994261 -1.13106634 +H 6.90075780 9.31981440 7.58239520 -0.55325256 0.41653419 -0.99055110 +H 7.23528080 7.90162940 8.53743760 0.20913808 -0.64855857 -0.03993394 +H 13.37957860 10.96687100 7.49932520 0.19689715 0.41244987 -0.95054883 +H 13.55096300 10.45656120 9.13935080 -0.68381822 -0.66905717 -1.27622770 +H 13.72826560 9.20335880 7.85779840 -0.01573076 0.45076662 -0.24162946 +H 10.24799140 8.98190140 13.35126280 0.08194948 -0.85130482 0.09579068 +H 9.96317900 9.68194300 10.92047100 -0.10421381 -0.55220189 -0.28511678 +H 9.57808280 11.27790440 11.51037360 0.67559970 -0.57086102 0.15454487 +H 7.55820560 10.32694220 12.60277700 0.01934088 -0.11900237 0.06347046 +H 8.00502080 8.61841980 12.23337300 -0.12193041 -0.22417535 -0.62904857 +H 7.79134120 9.04879840 13.89086980 0.00055488 0.47549932 -0.35454682 +H 12.30185720 9.71606060 11.93347760 -0.74401206 0.79426001 -0.17836328 +H 11.89185340 11.29374780 12.66287420 0.02647352 0.10719439 -0.16507976 +H 12.04555560 11.14211380 10.85628640 -0.36485668 -0.21980388 0.61016273 +H 9.46540160 10.51678740 14.87709320 -2.11480183 -2.53326767 5.38000928 +O 9.75033560 10.82410760 14.10256740 2.38897450 2.32141644 -6.55610679 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=1.0 energy=-205.69516484 stress="0.00019029040621487017 0.0002591910620894263 -0.00027481952631423643 0.0002591910620894263 0.0005082697933723339 0.00036415101957278545 -0.00027481952631423643 0.00036415101957278545 0.0006578466420722847" free_energy=-205.69516484 pbc="T T T" +C 9.36114640 10.65511140 8.02885240 -1.86438329 -1.39274406 0.51455039 +C 8.86461820 9.25969440 7.90869140 2.26306251 3.73965544 -0.35730957 +C 11.66392360 9.89540500 8.14541240 0.62646226 0.52878800 0.33584548 +C 10.70725940 10.90482940 8.21492140 -0.52660236 1.27477167 -0.24690543 +C 9.85156380 8.33169580 7.83116080 0.08017928 -2.73087786 -0.00928805 +C 11.21617240 8.61339100 7.97877920 0.40600416 -1.44339210 -0.54295580 +C 8.32664300 11.76693660 8.11357760 0.35435691 -0.81532563 0.72820265 +C 7.45962060 9.00425240 7.77399980 -2.06079371 -2.66476297 1.64942073 +C 13.11606200 10.20521680 8.28362320 1.36450288 0.26219369 0.60618884 +C 9.85001280 10.83754020 13.22286500 1.30110703 -0.43118565 0.44984775 +C 10.60545100 9.78461980 12.36895680 -1.11816124 1.63150815 -1.25545560 +C 10.86767560 11.65198820 14.06850840 -1.84929813 0.59172761 0.36484575 +C 9.59734260 8.99938100 11.50493040 2.70764629 -2.68284064 0.29082443 +H 10.97251740 11.97663340 8.36296640 0.20302245 -0.62389194 -0.08319411 +H 9.49916040 7.26348800 7.67984760 0.62797626 0.90960458 0.16005089 +H 11.98049300 7.80399260 7.88813000 -0.65116985 0.38076927 0.10519006 +H 8.83846820 12.70828380 8.20885480 0.21955807 0.79533099 0.06561231 +H 7.67540940 11.80881080 7.24946020 -0.30617632 -0.03672409 -0.50417088 +H 7.66568360 11.63941200 9.00540780 0.26270908 0.01122754 -0.32746110 +H 6.91216360 9.25718840 8.73795600 0.25874615 0.13808759 -0.90970263 +H 6.96753100 9.45325400 6.93443040 -0.39247770 0.66194958 -0.60455601 +H 7.26530380 7.87398400 7.68628360 0.27470186 1.18059893 -0.05033028 +H 13.46372480 11.02581320 7.63087240 -0.36340604 0.19788194 0.11882225 +H 13.41545140 10.50098460 9.34562340 -0.36532868 -0.32740872 -0.98223801 +H 13.78404500 9.37458380 7.96935760 -0.40988484 -0.05485902 0.33539065 +H 9.26313960 11.49929380 12.56277580 -0.03635019 0.07089894 -0.07573711 +H 11.31846720 10.36421900 11.70864040 -0.45488498 -0.53535055 0.40417759 +H 11.18653820 9.14951960 13.01633920 0.31906917 -0.50923806 0.44112091 +H 11.39727020 10.96572940 14.72044100 0.41315645 -0.21932944 0.20404014 +H 11.53540620 12.20980320 13.42289460 0.45269614 0.20410666 -0.22227467 +H 10.32916860 12.40732180 14.73727080 0.49861663 -0.69912107 -0.66234307 +H 9.08612440 9.55410820 10.78493220 -1.26738518 1.46882114 -0.93357833 +H 8.95120280 8.35152000 12.11483800 -0.18365293 0.33709371 -0.03709783 +H 10.18069840 8.27383100 10.82423400 -0.51685067 0.66090697 0.88707754 +H 8.55142520 10.70025000 14.68511080 -0.11963686 0.05635401 0.13845141 +O 8.98049660 10.07796400 14.07644480 -0.14713060 0.06477538 0.00493873 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=1.0 energy=-205.43574762 stress="0.0005135808245592395 -0.00011733866763461389 -0.00017422177828348452 -0.00011733866763461389 0.0007626821188976372 -0.0003083544682816033 -0.00017422177828348452 -0.0003083544682816033 0.00034881304766571215" free_energy=-205.43574762 pbc="T T T" +C 9.31136840 10.61447900 8.21783460 0.50365052 1.32350668 -0.12490965 +C 8.90630840 9.26062960 8.27672320 -3.25869993 1.81091157 -0.52627893 +C 11.65025300 9.89239300 8.40840460 -1.63674113 -0.12259638 0.37189805 +C 10.65267120 10.93840180 8.26982600 1.89671939 -1.66911380 0.32108319 +C 9.77771520 8.24658660 8.36817520 4.70932533 2.79463322 0.57651095 +C 11.19395480 8.55717480 8.50360300 -0.64035054 0.26160783 -0.72051177 +C 8.36985760 11.78626040 8.08976520 -2.53722198 -1.75537973 -1.05879808 +C 7.39622400 8.99766680 8.19076980 -0.46274667 -1.15932125 -0.02398815 +C 13.08801680 10.21710680 8.59255020 1.13865826 0.54821534 -2.02660406 +C 9.44469360 10.00211820 12.67487920 1.71866359 -1.50532843 1.03099032 +C 10.83643900 10.14210920 11.96509160 -1.71562071 3.27136041 1.03434808 +C 8.30295720 10.25183020 11.78482840 -0.50641276 1.81560138 0.22784429 +C 11.99349800 9.77443720 12.83455820 0.93746201 -2.37365467 -0.74416655 +H 11.03976160 11.96237400 8.26570880 -0.33001535 0.05328159 -0.12085233 +H 9.51573800 7.28243520 8.40110860 -1.28386986 -3.75284535 0.10330366 +H 11.95315520 7.74986140 8.58946380 -0.52057482 0.31405281 0.02519242 +H 8.80507140 12.75328740 7.99888760 0.80433553 0.81091247 0.08306185 +H 7.67821560 11.66698040 7.16676480 0.94843420 0.07754949 0.93991847 +H 7.61901820 11.79203680 8.90438920 0.24847654 0.12297968 0.10239553 +H 6.78585940 9.53730340 8.96830880 0.57769641 -0.33453950 -0.37594119 +H 6.92038760 9.28396780 7.20394120 0.58906397 -0.19504158 0.65610126 +H 7.22545640 7.87210080 8.33429680 -0.01011235 1.29702687 -0.17143171 +H 13.42404420 11.10223900 7.90896040 -0.43492464 -1.39776550 0.88841862 +H 13.34003340 10.51915600 9.58715160 0.01253108 0.37782210 1.11703713 +H 13.73328200 9.32288740 8.38926160 -0.30583971 0.57743392 -0.10302489 +H 9.43572640 8.93982860 13.00000120 -0.21749174 -0.14539914 0.04867922 +H 10.76191100 9.64431920 11.02490540 0.16587281 -0.73658772 -0.84353281 +H 10.84936840 11.27971440 11.70416900 0.33050707 -1.40237263 0.21219762 +H 8.38667940 11.31942740 11.45040980 -0.31833880 -0.59849235 -0.17875629 +H 8.29551560 9.56732800 10.96484420 -0.01528321 -0.47786966 -0.89775602 +H 7.37520080 10.14106620 12.35024880 -0.39072163 -0.00092676 0.00796299 +H 11.97673180 8.65583020 13.07376900 -0.14119537 0.95399975 -0.19974445 +H 12.01031060 10.26276880 13.78121460 -0.03777447 0.75890591 0.83859594 +H 12.97089100 9.89658520 12.32006260 -0.27911838 0.24342435 0.15900513 +H 8.59512880 10.76303800 14.35799520 -0.37846646 -0.28411704 -0.17637193 +O 9.43402220 10.80120280 13.87992180 0.84012381 0.49812612 -0.45187591 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=1.0 energy=-205.46529833 stress="0.0006994184195750311 2.9797251676386464e-05 0.00014435957746313408 2.9797251676386464e-05 -0.00011737508684036343 -5.012825612191083e-05 0.00014435957746313408 -5.012825612191083e-05 -7.185963052095486e-05" free_energy=-205.46529833 pbc="T T T" +C 9.27677160 10.70296340 8.29582100 2.71286482 -0.87351099 0.45285165 +C 8.88597840 9.32806800 8.43459120 -2.97523577 2.04195045 -0.87675493 +C 11.63970240 9.86976460 8.43118760 0.15250890 3.71472999 -1.09891146 +C 10.71989080 10.95510120 8.31845960 -2.97039995 -1.81880887 0.35354766 +C 9.78555100 8.30582740 8.45732280 0.93014644 0.25601583 0.14140123 +C 11.14494580 8.60960900 8.41208100 1.39844366 -2.86889328 0.58444014 +C 8.27276740 11.82067380 8.23441140 2.29021686 1.17066773 0.72737432 +C 7.34208220 9.04406440 8.41797300 3.10437695 -1.93981265 -2.57862899 +C 13.10965780 10.28034020 8.39141640 -0.93483292 -2.86516018 2.67447499 +C 9.44073520 10.63396140 12.59098720 1.27511734 -2.17089216 0.84815587 +C 10.77417320 10.03823900 13.16141200 0.28693091 0.09698856 -1.24213030 +C 8.46249860 10.91248380 13.70016920 0.93644058 -0.56705724 -0.19543722 +C 11.90274560 9.87580600 12.09558460 -1.01223222 -2.79539041 -0.29783637 +H 10.98715720 11.98694180 8.31060860 0.70115345 0.82427792 -0.10322151 +H 9.43741160 7.29695500 8.55746320 -0.10275619 -0.69582689 -0.06160349 +H 11.90776540 7.76957540 8.46645520 -0.86821041 0.69926057 -0.13509086 +H 8.86345960 12.81939920 8.17819020 -0.99774237 -1.27446442 0.16147330 +H 7.68213200 11.75171520 7.34678140 -0.90834338 -0.04662268 -0.64846261 +H 7.69144480 11.79785500 9.16576840 -0.37219670 0.21941063 -0.18743436 +H 6.90044200 9.48519900 9.21364680 -1.67524448 1.39719388 2.79763918 +H 6.85585700 9.38206340 7.48932240 0.15361305 0.06953124 0.01043840 +H 7.26384480 7.94517620 8.46042840 -0.44401652 0.14083801 0.13047719 +H 13.33606320 11.06092620 7.76123580 0.34880239 2.02704434 -1.55874149 +H 13.44467580 10.49803300 9.43266400 -0.06776445 0.22286866 -0.38489575 +H 13.67929180 9.40269820 8.11866840 0.55743816 -0.41501543 -0.35176345 +H 9.70404580 11.49913440 12.03234080 0.12678245 1.39839514 -0.71221536 +H 11.13978500 10.72090380 13.91395460 0.20868117 0.30361754 0.75955266 +H 10.55410680 9.04802520 13.59879160 -0.01144951 0.22727322 0.11311029 +H 8.29429720 9.98466580 14.26501440 -0.10803066 0.08077307 0.07649134 +H 8.90506580 11.66893680 14.33377300 -0.12144502 0.44773540 0.52005455 +H 7.56225000 11.23547340 13.23444940 -1.19888407 0.49535426 -0.12173974 +H 12.12141680 10.74699820 11.52599980 0.36164547 1.23503237 -0.28931315 +H 11.57779240 9.10905780 11.29527960 0.15737639 0.85420565 0.89167651 +H 12.82987520 9.38904940 12.48528800 -0.37197478 0.61015917 0.09882449 +H 9.35279560 9.57500880 10.91673320 0.13681633 0.02471985 -0.12767994 +O 8.84365880 9.66434840 11.73968820 -0.69859591 -0.22658828 -0.37012278 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=1.0 energy=-205.45498826 stress="-0.0004251140549410269 -0.0005003860682973212 0.00011924621013668459 -0.0005003860682973212 0.00016185676200325194 -0.0003338293875071879 0.00011924621013668459 -0.0003338293875071879 8.930177743360067e-05" free_energy=-205.45498826 pbc="T T T" +C 9.28295360 10.66888500 7.88695020 0.70588791 -0.45450578 0.55209447 +C 8.90722800 9.32146200 7.88321500 -1.17598257 -1.13895517 0.17412422 +C 11.58411740 9.84003880 8.30972680 0.47890798 2.37530522 -0.66141484 +C 10.64649360 10.93499320 8.07180940 0.83943557 -2.56980077 0.56262476 +C 9.87163560 8.28977500 8.08014340 -4.21369798 -0.07133626 -0.91540076 +C 11.15332280 8.51483460 8.27116920 3.33170851 1.19435926 0.48331187 +C 8.28894400 11.78630060 7.83660260 2.01057984 -0.02452948 -1.55605724 +C 7.39779200 8.95029800 7.77999840 2.62113802 0.13231519 -3.99058368 +C 13.05659200 10.17431740 8.53864260 0.51140153 0.05970752 -0.96562344 +C 10.05648120 10.54584400 13.52821240 -0.17963145 1.03667075 -1.85518243 +C 9.95698400 10.45785200 11.97619400 -0.19930326 -2.46754370 1.65398108 +C 11.31925720 11.27319520 13.91876160 -0.18779046 0.29523974 1.30704578 +C 8.67049520 9.84051780 11.50300620 0.09816603 -2.28563831 -0.05355610 +H 10.98069740 11.95127620 8.11215620 0.42594222 0.69017869 0.00828357 +H 9.55089040 7.26484040 8.04175180 -0.53444896 -0.59218543 -0.00648213 +H 11.87016080 7.69380520 8.37747260 -0.00814846 0.11989370 0.09090064 +H 8.87591440 12.71037920 7.71661460 -0.43831636 0.21240804 0.33809273 +H 7.69462360 11.67809740 6.95224180 -0.73626177 0.01239094 -0.84943196 +H 7.63832220 11.78125520 8.65568000 -1.04352190 0.22995331 1.63716970 +H 6.87330900 9.36575640 8.54383040 -1.83211927 1.31238274 2.48153406 +H 6.97228600 9.34517720 6.77497560 0.45637283 -0.45192452 1.35729606 +H 7.28746320 7.88392520 7.76123820 -0.18003637 -0.84207574 0.10641066 +H 13.45191380 11.05368360 7.94182380 -0.56133891 -0.82259842 0.15757932 +H 13.23473680 10.49111540 9.55268100 -0.00696439 0.10646287 0.96902833 +H 13.75487760 9.30689200 8.36633260 -0.64420442 0.52068050 -0.01944994 +H 9.18125160 11.12988900 13.86444580 -0.19486978 0.07577294 0.17695146 +H 10.05600380 11.40063860 11.56303740 0.46025579 2.30040816 -0.90403877 +H 10.77233740 9.81264700 11.63681020 0.44178010 0.06017168 -0.11840751 +H 12.18969560 10.71368640 13.59376960 0.45610654 -0.11921566 -0.21988094 +H 11.36225900 12.32135160 13.58166560 -0.04739300 -0.15945285 -0.20679143 +H 11.33504820 11.31735840 15.03253820 0.26211028 0.04522645 -0.23626868 +H 7.83584100 10.40907080 11.83923480 -1.11061938 0.71593579 0.19820814 +H 8.52711600 8.78486800 11.93825380 0.25328904 1.22046735 -0.48149121 +H 8.64938760 9.72175600 10.40317820 -0.04926423 0.16656505 0.27972465 +H 10.05708080 9.32819580 15.01763600 -0.00751627 -0.25569802 -0.25506279 +O 10.01206040 9.24067960 14.04224700 -0.00165301 -0.62703575 0.76076236 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=1.0 energy=-205.2695181 stress="-0.00040810620471637833 0.00010470700784301447 -0.0003776266999189507 0.00010470700784301447 0.0007670109612424574 -4.1761625485828586e-05 -0.0003776266999189507 -4.1761625485828586e-05 0.0006476726326725839" free_energy=-205.2695181 pbc="T T T" +C 9.35181440 10.62589320 8.05468180 -3.97308783 -0.98269251 0.16633897 +C 8.83529760 9.24127700 8.23449580 2.74025555 2.65892514 -0.46680980 +C 11.58338380 9.90776680 8.43928820 0.89045675 -1.50412239 0.21646528 +C 10.63735900 10.93863020 8.22766560 3.16259036 -0.52176077 -0.16348216 +C 9.77505760 8.25362680 8.48740520 0.65299065 0.68177285 -0.31287683 +C 11.14900960 8.54146060 8.54883540 0.50422063 1.80143132 0.28197467 +C 8.34203060 11.76063360 7.80677860 0.12324675 -0.99503912 0.84150865 +C 7.42543820 8.99056800 8.14975920 -1.34929068 -2.96554876 -2.31092305 +C 13.09083000 10.21121800 8.59615460 -1.65424382 -0.75126241 1.53896479 +C 10.59444220 10.20553600 12.78539960 0.53914169 2.16068843 0.51355082 +C 9.41054560 9.80488260 12.00214800 -1.93135304 -2.85271608 0.87818757 +C 11.43046240 9.09807300 13.33178840 0.36455051 -2.03026247 -0.25728695 +C 8.53789720 10.87260560 11.46855440 -1.16118658 1.91385439 2.49444293 +H 11.04100120 11.95159840 8.07629200 -0.34263744 -0.07440257 0.14986775 +H 9.43209860 7.25193680 8.58366900 -0.28813239 -1.07954513 0.18925925 +H 11.92681880 7.79220360 8.78160940 -0.48522435 0.06042350 -0.22844949 +H 8.88639680 12.72314300 7.75585880 -0.39493351 -0.20894168 -0.22861408 +H 7.75071940 11.51960440 6.90054780 0.06498833 0.46032062 0.20693617 +H 7.64698820 11.77969840 8.70018040 0.33664071 0.19576224 -0.82295335 +H 6.87566660 9.44646780 8.89231940 -1.45321603 1.53442405 1.84108882 +H 6.92064320 9.21184180 7.15971560 0.57044902 0.13329759 0.68042360 +H 7.20745560 7.89073500 8.30548440 0.26387367 0.68442513 -0.14655915 +H 13.40179480 11.01485940 7.99678020 0.50818332 1.24072558 -1.26160532 +H 13.25697000 10.56131460 9.63619320 0.06870312 -0.16950266 -0.06873548 +H 13.72610880 9.34036740 8.43749620 0.04950906 -0.21919799 -0.13469282 +H 11.23689940 10.85830460 12.09269080 -0.46845874 -0.34172187 0.75929215 +H 9.70655200 9.17775840 11.16807920 0.49494667 -0.37165250 -0.41195716 +H 8.75607360 9.06313660 12.65535180 1.03849089 1.20003799 -0.83456353 +H 10.78635720 8.38520220 13.94969440 0.71670379 0.78446808 -0.47114441 +H 11.85101600 8.47101220 12.46400440 -0.33833594 0.70135697 0.98084395 +H 12.29037160 9.46442640 13.94413340 -0.45439182 -0.19581693 -0.28445163 +H 9.06982760 11.55789940 10.87342160 1.12989228 1.09247587 -1.05538436 +H 8.12826720 11.53416500 12.33537800 0.35217934 -1.04948131 -1.20079884 +H 7.71974360 10.55540520 10.85437960 -0.74647306 -0.63360760 -0.26119522 +H 10.82038520 11.36313640 14.34689280 2.98179496 1.41119366 1.82536962 +O 10.08401360 11.02941260 13.92511200 -2.51284280 -1.76830866 -2.64203136 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=1.0 energy=-139.81852538 stress="-0.0002465499214454647 -0.0002902897121091233 0.00017805998183742817 -0.0002902897121091233 0.0005093580316959772 0.00019900702947518633 0.00017805998183742817 0.00019900702947518633 0.0006502933674564328" free_energy=-139.81852538 pbc="T T T" +C 9.32362160 10.83219260 9.55698500 -1.45304137 0.04785918 0.82599291 +C 8.79777280 9.52141460 9.59328420 1.70783080 -0.04176735 -0.57975667 +C 11.61104580 10.01054960 9.56432760 0.44833994 -1.88405162 0.99314184 +C 10.70032000 11.01190740 9.60822400 -1.02376771 2.75161571 -0.50348340 +C 9.73910020 8.46579100 9.56439200 -0.07248346 0.86062265 0.34833472 +C 11.09431760 8.67679100 9.59770960 2.37731190 0.19336588 -0.49958742 +C 8.33349520 12.01124940 9.61045180 0.04443576 -2.63002542 -1.89187802 +C 7.36882420 9.22479880 9.60170960 -1.07674478 -2.64374030 -0.99892500 +C 13.05685480 10.33323880 9.66847920 1.78214765 -2.77389243 -0.26463638 +H 10.99849400 12.08965120 9.60806940 0.24134360 -0.71814292 0.06534199 +H 9.43709020 7.45473280 9.59152520 -0.79391439 -1.24588556 -0.02973833 +H 11.85956820 7.81976400 9.58042380 -1.21312482 1.03404602 0.07445359 +H 8.80917400 12.94437820 9.61131060 0.82496496 1.58806925 -0.03934999 +H 7.70757400 11.88558340 8.67405900 0.23793115 0.49767144 0.81536074 +H 7.69717060 11.91100500 10.46395940 -0.68130258 0.01386064 0.77479437 +H 6.87388680 9.65695120 10.44796840 -0.57679253 0.24293820 0.84784697 +H 6.81553980 9.57378260 8.70741120 0.21037825 0.14461096 0.06254964 +H 7.20981460 8.05329480 9.59169600 0.14458951 2.03460396 0.25934669 +H 13.29286360 11.21033680 9.11347820 0.31045894 1.12495135 -0.37749293 +H 13.49364440 10.39241960 10.70923020 -0.61561677 0.07002255 -0.70262904 +H 13.66342440 9.47014520 9.14418740 -0.82391591 1.33821831 0.87311546 +H 9.31909620 9.61169720 13.00019860 0.43598565 0.38754516 0.06223775 +H 10.24239400 10.31475900 11.96275140 -0.31141396 0.02221724 1.83761602 +O 10.03939540 10.28541600 12.96804060 -0.12359983 -0.41471288 -1.95265551 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=1.0 energy=-139.95849484 stress="-0.00022309140288261534 -0.00023107972940906868 0.00015667758893813963 -0.00023107972940906868 0.0004232696640282919 -0.00011192299754721276 0.00015667758893813963 -0.00011192299754721276 0.0005581157335534627" free_energy=-139.95849484 pbc="T T T" +C 9.33515100 10.82571700 9.58912720 -4.16342494 -1.65503670 -0.45077136 +C 8.80705680 9.49903740 9.56183720 2.01633883 -1.19432242 0.51045116 +C 11.65338500 10.03605880 9.60242280 -2.21339157 -1.19148842 -0.61597601 +C 10.64751340 11.03230420 9.57873440 4.39784081 0.90658595 0.09927240 +C 9.78748220 8.40752340 9.59260980 -3.03821870 1.44332565 -0.37736579 +C 11.10975180 8.70128780 9.52788460 3.63277022 -0.02510255 0.86057215 +C 8.32832260 11.93456700 9.58951920 0.42115189 0.40981003 0.44523561 +C 7.34347100 9.19375620 9.59676460 0.38632398 0.84125365 -1.69317972 +C 13.11684000 10.33387100 9.62517240 0.19981202 0.32290683 0.42936985 +H 11.03732300 12.05464060 9.54876600 -0.20087538 0.23756274 0.11097931 +H 9.39127980 7.37919020 9.63135960 0.32420906 0.24381760 -0.08280796 +H 11.87871180 7.86598920 9.58133620 -0.87618758 0.69788918 -0.19756983 +H 8.84818160 12.87968020 9.56566180 0.32718138 0.72497389 0.22344110 +H 7.67943400 11.98017520 8.72535480 -0.44522703 -0.42927387 -0.51317557 +H 7.70132280 11.91560440 10.49286200 -0.05992282 -0.01867771 -0.00545625 +H 6.87381260 9.62367660 10.45641200 -0.54744556 0.34802366 0.84853841 +H 6.82234500 9.62558040 8.68313960 0.36782893 -0.39217381 0.76763942 +H 7.22143580 8.13027860 9.58972740 -0.38095761 -0.88925931 0.04325253 +H 13.35458300 11.23881900 9.03074500 -0.10061432 -0.06503086 0.31131224 +H 13.48419200 10.48988820 10.68712880 -0.17599421 -0.13522333 -0.91992671 +H 13.67872920 9.51898400 9.15562660 0.14233078 -0.18232900 0.18797330 +H 10.81839540 10.19172720 13.05138520 1.42410381 0.08499298 -0.09238181 +H 9.76596060 10.07762060 11.87117320 0.51167496 0.04835772 0.98902381 +O 9.89648560 10.12347960 12.85883540 -1.94930696 -0.13158188 -0.87845028 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=1.0 energy=-139.50720865 stress="0.0003700636947903715 0.00036229833369442213 -2.9616921994721448e-05 0.00036229833369442213 5.757877053151418e-05 4.285957559767184e-05 -2.9616921994721448e-05 4.285957559767184e-05 0.0003104407176729663" free_energy=-139.50720865 pbc="T T T" +C 9.26956880 10.75826900 9.59011420 1.07104915 2.02148307 0.07622944 +C 8.81162080 9.43261600 9.58235540 -0.97324169 2.20750948 0.52631307 +C 11.59273180 10.05800940 9.59027000 3.62702191 -5.04794668 -0.23934640 +C 10.72456700 11.03882160 9.57244300 -5.27824916 0.88890687 0.13697656 +C 9.74805880 8.45033020 9.59770300 1.39209873 -3.44245386 -0.37245930 +C 11.11916300 8.65259240 9.57434980 0.79390816 2.18899921 0.32970759 +C 8.28416040 11.99726080 9.63031640 2.05443753 -1.53606881 -1.90276649 +C 7.35249140 9.12601900 9.63607360 -0.69867068 3.87110801 -0.89411498 +C 13.14416480 10.26951880 9.61052620 -2.53427709 1.54742987 -2.02822379 +H 10.98105300 12.06298060 9.59703540 0.56077946 1.25568132 -0.04063997 +H 9.39409020 7.38125940 9.55970660 0.21986456 0.81569547 0.15396255 +H 11.87051520 7.83174880 9.61098700 -0.62220715 0.46690473 -0.10207486 +H 8.80061740 12.96547880 9.61335540 0.19996490 -0.13199167 0.16510436 +H 7.69439580 11.94783160 8.70248940 -0.29367113 0.08707833 0.08663008 +H 7.64960880 11.92620240 10.46005120 -1.22769432 -0.03149318 1.44340361 +H 6.82931700 9.59485840 10.52367080 0.48769334 -0.28144726 -0.68964814 +H 6.88934960 9.61127380 8.68949860 0.24558673 -0.70336697 1.27691368 +H 7.13024680 8.12599000 9.63011320 -0.46480768 -2.81257850 -0.06068807 +H 13.36055840 11.21036160 9.03136040 0.00557088 -0.57575856 0.39224652 +H 13.44589800 10.43173960 10.59611680 0.85506308 0.06365548 1.88280805 +H 13.64650280 9.46726340 9.11714900 0.54120575 -0.82776441 -0.19012268 +H 9.95919900 9.32351440 11.95983920 -0.05768605 1.18444432 1.24100602 +H 9.86086220 10.79776220 12.51061620 -0.03358230 0.97662803 -0.62174333 +O 9.91316740 9.89362540 12.79754660 0.12984306 -2.18465430 -0.56947350 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=1.0 energy=-139.43479033 stress="-0.0005567272411918096 -0.0002963874605553101 9.235311393204422e-07 -0.0002963874605553101 0.0002240784288942734 -1.9897425531076633e-05 9.235311393204422e-07 -1.9897425531076633e-05 0.0006509288841571393" free_energy=-139.43479033 pbc="T T T" +C 9.29046500 10.84383040 9.57871580 2.79260356 -1.41798168 0.28995766 +C 8.85106960 9.53158680 9.56445620 0.77020993 -2.88894589 0.02763489 +C 11.65586300 10.01638380 9.55297400 -1.34399422 1.14882869 0.71888707 +C 10.68839140 11.09766760 9.63906400 1.29379429 -2.75617962 -0.98517656 +C 9.84392460 8.41352760 9.51933120 -5.00988085 1.89351887 0.40458133 +C 11.12383020 8.69327060 9.58428860 5.25395458 0.21968770 -0.42546004 +C 8.40298760 11.93555480 9.63961440 -3.78272542 2.14761291 -0.75299094 +C 7.37860360 9.18588460 9.64826280 0.42699005 -0.36798250 -2.15973537 +C 13.16404200 10.29056000 9.59792940 -1.48188378 -0.13404170 0.93274986 +H 11.07286780 12.09291200 9.59646620 0.11346779 0.92968736 0.12498081 +H 9.45622140 7.40368140 9.52859760 -0.09204279 -0.30679778 -0.02267849 +H 11.90726100 7.87268460 9.58648980 -0.87221239 0.62289881 -0.01667484 +H 8.83865600 12.91887720 9.66025540 0.67606473 0.56767464 -0.05262040 +H 7.63066160 11.98166580 8.78505940 0.92261041 -0.24434584 0.73345764 +H 7.74637020 11.91359340 10.52110460 -0.07258327 -0.15125926 0.26419190 +H 6.92911960 9.56399340 10.54448020 -0.53189717 0.42283026 0.67180312 +H 6.86529620 9.60550560 8.72448000 0.12896836 -0.13977230 0.97015163 +H 7.20918760 8.09034600 9.58335000 0.15912693 0.33435069 0.20530238 +H 13.38104940 11.20920060 9.08377720 0.28780137 0.64398378 -0.39613468 +H 13.46085780 10.41542780 10.65591700 0.11106885 0.02587854 -0.11618445 +H 13.75114180 9.48509700 9.18925440 0.28090531 -0.53094948 -0.35429941 +H 9.83694680 9.95172800 11.93965480 -0.41873646 0.25803347 1.92965424 +H 10.70756040 10.04220220 13.10720860 6.13276453 -0.12151642 1.48533103 +O 9.83617280 10.06745600 12.96268760 -5.74437437 -0.15521329 -3.47672840 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=1.0 energy=-139.94777824 stress="-0.00016137352564219866 0.00011254614357683181 -0.00026533298169569697 0.00011254614357683181 0.0004890799427648221 -4.08538791230875e-05 -0.00026533298169569697 -4.08538791230875e-05 -0.0002076669673496212" free_energy=-139.94777824 pbc="T T T" +C 9.28574040 10.75604680 9.63579760 -0.15421879 0.91900163 -0.25415371 +C 8.80285480 9.44034800 9.66124640 1.04080684 0.40291768 -0.40120829 +C 11.60479200 9.98380880 9.59205220 0.33936397 0.34916338 0.50568802 +C 10.64177060 11.00831580 9.60581140 1.91202280 1.23315957 0.09628076 +C 9.74257280 8.42599980 9.67126180 0.44021169 -0.45909942 0.19852109 +C 11.10722500 8.67989440 9.70150360 1.22965466 -0.69104522 -0.80680472 +C 8.35977100 11.92314860 9.60440640 0.12182737 0.64963727 2.70526456 +C 7.38843240 9.17059820 9.59520340 -2.98342954 -1.53220508 0.33695140 +C 13.10246520 10.32005800 9.61170020 -0.60861124 -2.02732775 -0.78234731 +H 11.05974840 12.08310960 9.63763160 -0.87995419 -1.39160080 -0.19898128 +H 9.43314100 7.38974900 9.63986580 -0.28622235 -0.32838841 0.09267857 +H 11.80979260 7.80643960 9.64496520 -0.47187849 0.69501027 0.20488029 +H 8.88404820 12.90390600 9.57502840 -0.03900883 -0.48143302 0.09795451 +H 7.68824420 11.91927900 8.79848300 -1.24333809 -0.20598644 -1.42073378 +H 7.73135180 11.90683000 10.56897400 0.53890370 0.17742356 -1.09977962 +H 6.81836220 9.59330580 10.45701340 0.26362155 0.03423938 -0.23297036 +H 6.84217280 9.53679740 8.69830040 0.43368045 0.15550145 0.10957408 +H 7.12673300 8.06214000 9.62951460 0.52289997 0.93954282 -0.02541243 +H 13.36860100 11.22610200 9.08990240 0.00411331 0.44613545 -0.42704165 +H 13.44220340 10.40148720 10.61730220 0.29439937 0.32911834 1.30830174 +H 13.70301680 9.44334640 9.22463000 -0.47549207 0.76826062 -0.04825611 +H 9.60973680 9.62246960 11.99229720 0.02817461 -0.34365731 -3.42975776 +H 10.67540440 9.93043520 13.10098000 0.59744673 0.07322114 -0.43808073 +O 9.76389760 9.73612640 12.88715080 -0.62497343 0.28841089 3.90943274 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=1.0 energy=-139.90116825 stress="7.895650726499479e-05 -7.267981475216893e-06 0.00021059379198251252 -7.267981475216893e-06 0.000930597320322601 4.390748753085288e-05 0.00021059379198251252 4.390748753085288e-05 0.0007220768266000153" free_energy=-139.90116825 pbc="T T T" +C 9.27829900 10.84894740 9.65658180 0.16022834 -1.39504278 -0.36878670 +C 8.76530400 9.50612940 9.62026960 3.36266165 0.37565256 0.33383522 +C 11.62791720 10.06223040 9.58571800 -1.74486631 -0.97287849 0.64121781 +C 10.68155480 11.07575040 9.65199300 -0.60818304 1.01807738 -0.27409740 +C 9.76766960 8.44063720 9.64079640 -2.81175505 2.05085471 -0.28203091 +C 11.08294680 8.74082420 9.60869660 2.79449253 0.28591216 0.01699423 +C 8.32278360 11.98292500 9.62682880 -0.70174044 0.12513759 -1.78609655 +C 7.34697940 9.23553740 9.62689020 -1.51203778 -2.29620386 -1.60696343 +C 13.06764880 10.31769740 9.68930880 2.49640600 0.87920401 -1.03198926 +H 11.01341700 12.14096680 9.65441260 -0.11597166 -0.57647330 0.02815439 +H 9.40174160 7.43652920 9.61551600 -0.11709169 -0.84440531 0.07630932 +H 11.82797520 7.93404940 9.63917120 -0.17059666 -0.07191347 -0.08993301 +H 8.82850100 12.93530520 9.59865960 0.36406873 0.60054986 -0.01376485 +H 7.62425720 11.96389260 8.70839640 0.88741692 -0.12424436 0.97104272 +H 7.66191660 11.99567560 10.46497060 -0.70330241 -0.08222306 0.99650717 +H 6.82138140 9.59216680 10.47625900 -0.56907708 0.65383051 1.19036390 +H 6.79467480 9.61576200 8.73368860 0.33482568 0.13859457 0.25931561 +H 7.14293000 8.11433360 9.58959160 0.27079894 0.97543168 0.12659787 +H 13.35894180 11.31190260 9.16101240 -0.46186053 -1.30892075 0.68615477 +H 13.43172220 10.45518840 10.75132480 -0.31518607 -0.35409505 -0.74475978 +H 13.70765860 9.51059360 9.16340960 -0.84868951 0.93827587 0.88883623 +H 9.99094940 9.27130540 11.99320200 -0.10551187 1.00655246 2.16338731 +H 10.18715660 10.69170140 12.58967800 -0.25054711 -0.94549056 0.48210159 +O 9.96828840 9.76968460 12.91056700 0.36551841 -0.07618236 -2.66239626 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=1.0 energy=-139.48988199 stress="-0.00022918828375903365 0.00024250692149408254 -0.00011253809827156855 0.00024250692149408254 -2.3092291773379e-05 0.00011890640365534412 -0.00011253809827156855 0.00011890640365534412 0.0002479967968834813" free_energy=-139.48988199 pbc="T T T" +C 9.33505420 10.82733920 9.60915240 -3.53417832 -1.14482473 -0.25212783 +C 8.87286940 9.51432640 9.60118400 -2.81659540 -1.34729439 -0.35322696 +C 11.58029680 10.03140500 9.54392580 2.96938358 -3.00740298 0.94473955 +C 10.64802900 10.99514800 9.55963560 2.84837829 4.43491265 -0.16558687 +C 9.78074360 8.46196060 9.58194480 -1.26108919 -2.17491430 0.45541814 +C 11.11740700 8.66373920 9.63716080 2.25444600 2.26068160 -0.73934893 +C 8.33934620 11.92284780 9.59106020 0.39484388 1.58995165 0.40313073 +C 7.31387320 9.16567420 9.55469880 1.09158254 2.30532564 2.16574914 +C 13.14489020 10.32881220 9.63895320 -3.74965477 -1.01134492 -2.81338539 +H 11.00954580 12.07371940 9.53786860 -0.22881117 -1.00153590 0.01379263 +H 9.46259520 7.38026880 9.60669420 -0.18879257 1.04633558 -0.10046235 +H 11.85869180 7.86782380 9.61150260 -0.07084310 -0.22318778 0.13899198 +H 8.83908740 12.92783360 9.58158280 -0.18527576 -0.56624449 -0.01078184 +H 7.70113420 11.89625440 8.70239260 -0.26008521 -0.13672995 -0.01964149 +H 7.72182580 11.91447580 10.50697380 -0.16495114 -0.07779436 -0.23024707 +H 6.81058480 9.62240240 10.52447580 0.75560838 -0.71245679 -1.62994367 +H 6.80240620 9.63446340 8.70467060 0.05297464 -0.06607003 -0.10126397 +H 7.13102260 8.11262820 9.59955460 -0.00845173 -0.90311252 -0.16305138 +H 13.34463400 11.20940660 9.09161040 0.30539023 1.38781834 -0.76675766 +H 13.40143980 10.48403740 10.60769140 1.06505506 0.13977143 3.19264236 +H 13.64054940 9.53024980 9.12610460 0.71789076 -0.76089103 0.02617104 +H 10.28181380 9.57051820 11.96018340 0.00365174 0.20868836 1.02786270 +H 9.11041220 10.01653620 12.83399220 0.77126316 -0.12064219 0.25610988 +O 10.07921560 9.81656380 12.91065040 -0.76173990 -0.11903889 -1.27878275 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=1.0 energy=-140.04947977 stress="-0.0004944230116180709 4.281569154700775e-05 8.777509181839137e-05 4.281569154700775e-05 -0.00012864668434437812 -0.00011213974019311817 8.777509181839137e-05 -0.00011213974019311817 0.0001193164832879329" free_energy=-140.04947977 pbc="T T T" +C 9.32633660 10.82341680 9.60927520 -2.39859284 -0.87330052 -0.07783246 +C 8.85539880 9.47329440 9.62734180 -1.42525227 0.91457164 -0.39751406 +C 11.64803020 9.99679600 9.54712960 -1.46200516 1.50978558 0.58983875 +C 10.63129080 11.05101020 9.56047900 4.25450441 -1.52472355 -0.14694304 +C 9.75480360 8.44445780 9.61072940 0.20810767 -0.68970809 -0.27191594 +C 11.11590920 8.72610380 9.57273540 1.61091075 -1.45866562 0.25096743 +C 8.37605280 11.97264160 9.60999660 -1.07724427 -0.52902308 -0.34085384 +C 7.37364620 9.21579520 9.56913280 0.62362968 -1.43453488 0.60923877 +C 13.13508740 10.29968280 9.63445620 -1.71313988 1.14058977 -1.17340877 +H 10.98209340 12.04217820 9.51010520 0.52982857 1.49281805 0.01686486 +H 9.42741160 7.38990880 9.56232020 0.00945097 0.43616660 0.13880463 +H 11.81431640 7.85970540 9.61707600 -0.27465805 0.40828944 -0.13507533 +H 8.87472880 12.93630240 9.58078240 0.16846264 0.29524471 0.16099814 +H 7.68805420 11.91784640 8.73492300 0.24814368 0.06277372 0.17955573 +H 7.70834260 11.88529020 10.48139500 0.03654018 0.32826925 0.10961417 +H 6.86924020 9.57493220 10.44404940 -0.45664888 0.64132920 0.81284048 +H 6.85644620 9.60058540 8.71550840 -0.24765944 0.56099079 -0.89871494 +H 7.17833140 8.13078720 9.59943180 0.09530981 -0.00740624 -0.17849001 +H 13.34796140 11.20774940 9.03076860 0.03439005 -0.08240694 0.43025878 +H 13.49282440 10.42023260 10.63662600 0.21811227 0.19850674 0.89187201 +H 13.65954380 9.52260620 9.15884780 1.01529978 -1.37345482 -0.58324353 +H 10.72119380 9.36438960 12.92692200 0.95054220 -0.58392534 0.35025693 +H 9.76306660 9.88361000 11.91621060 -0.17338531 0.16750861 0.55729538 +O 9.91748220 9.87602920 12.89472060 -0.77464657 0.40030499 -0.89441415 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=1.0 energy=-139.85158234 stress="0.0002184947685887491 -0.00024222079199122466 7.661278938068001e-05 -0.00024222079199122466 -3.2231733586409856e-05 4.3998151692415466e-05 7.661278938068001e-05 4.3998151692415466e-05 0.00024275211293858372" free_energy=-139.85158234 pbc="T T T" +C 9.25312000 10.83062720 9.60204340 2.66819005 -1.49705091 -0.49864002 +C 8.83488820 9.43109320 9.62058680 1.15549002 2.49656816 -0.48827406 +C 11.63846100 9.98174760 9.55833340 -0.67849496 1.75467936 0.19696590 +C 10.67913780 11.07577540 9.53012580 -1.80865153 -4.58546959 0.50078934 +C 9.81027860 8.43377960 9.58852860 -0.68766273 -0.01979908 -0.24186284 +C 11.18482300 8.66184800 9.53764460 -1.61711423 1.97404429 0.39333991 +C 8.31939000 11.97936180 9.59222680 0.07252424 -1.26987522 -0.33829855 +C 7.39507820 9.16735360 9.58282440 -1.34614710 0.28894462 0.05917265 +C 13.10788300 10.34892040 9.63827380 -0.55121920 -2.55217021 -1.35251615 +H 11.02479320 12.03747440 9.53102780 0.97403657 2.68812043 -0.03609247 +H 9.42335680 7.42114760 9.56042360 0.08141225 -0.43220021 0.05736934 +H 11.80579260 7.83097940 9.58073020 1.52471583 -1.44329493 -0.04599772 +H 8.85085400 12.89924920 9.58518660 0.37218561 1.10233424 0.03257797 +H 7.63684040 11.90681860 8.76039740 -0.35612072 0.15644133 -0.82889798 +H 7.68123600 11.88172940 10.43402060 -0.80556711 0.29734412 1.33556090 +H 6.89647660 9.56234120 10.49138780 -0.02384190 0.10490268 -0.22973456 +H 6.83186900 9.55918060 8.68684320 0.60470579 0.00306563 0.57688106 +H 7.20976940 8.11623580 9.59728640 -0.23916484 -1.17517912 -0.00816190 +H 13.29479720 11.22162780 9.05689440 0.42428718 0.99218374 -0.39921379 +H 13.49467780 10.41435760 10.63183300 0.21453372 0.32460695 1.03105606 +H 13.63939380 9.47326240 9.16258400 0.03242074 0.79657332 0.26974226 +H 10.01210740 10.02828120 11.85370580 -0.34861225 -0.04777048 1.40085866 +H 10.79095860 10.36930880 13.13519300 -0.49237045 -0.17842061 0.03991664 +O 9.90636940 10.03246820 12.86249300 0.83046502 0.22142148 -1.42654066 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=1.0 energy=-140.00327029 stress="7.284265572526322e-05 0.00012045602681659105 -0.00013206163243996826 0.00012045602681659105 0.0007894556714779894 -0.00020767891359808812 -0.00013206163243996826 -0.00020767891359808812 8.370780615500042e-05" free_energy=-140.00327029 pbc="T T T" +C 9.30140520 10.83256800 9.54818500 0.07694372 -1.70852801 0.42784820 +C 8.78706020 9.44111060 9.56297400 2.57940092 2.98141211 -0.00710688 +C 11.63640220 9.97547380 9.58132440 -0.44346651 -0.59263572 -0.65850421 +C 10.71398480 11.00158200 9.57329940 -1.63708899 2.45237653 -0.25652361 +C 9.74805100 8.44255220 9.57152400 0.34422578 -0.86608644 -0.04001307 +C 11.12244900 8.68044580 9.53783560 1.22400565 -0.94240358 0.61072155 +C 8.33119220 12.00929620 9.57041540 1.07963812 -0.80110941 0.70001421 +C 7.37714140 9.19096320 9.59649360 -1.91768410 -2.23673077 0.65863749 +C 13.07813000 10.26701240 9.58343660 0.65333986 1.59162764 1.65240814 +H 11.05996900 12.08790920 9.52862600 -0.17101005 -1.22448949 0.15456780 +H 9.45681100 7.38824380 9.62065120 -0.28885678 0.05763383 -0.07533362 +H 11.86766980 7.81864980 9.60954620 -1.04802359 0.89510620 -0.24747575 +H 8.89748980 12.94979720 9.57784120 -0.23424077 0.08178298 -0.09603598 +H 7.68363400 11.92501480 8.72445100 -0.57719061 0.26795852 -1.04066725 +H 7.64603940 11.97204820 10.43438200 0.24112117 0.00822164 0.16547014 +H 6.86220880 9.58817540 10.48211240 0.06007141 0.25781204 0.14276619 +H 6.83030780 9.55452960 8.73833340 -0.26890866 0.31958014 -0.61483297 +H 7.19471600 8.06980740 9.64846220 0.04149204 0.93739029 -0.15161910 +H 13.34118180 11.20498660 9.04765540 -0.23884956 -0.20474766 0.27108441 +H 13.41794720 10.38948360 10.66586160 -0.14712741 0.03361059 -0.95832176 +H 13.69528240 9.51314840 9.17635920 0.66283759 -1.29640069 -0.61382156 +H 10.40833620 10.77441380 12.62465820 -0.73618758 -1.42143379 0.51510224 +H 9.77677280 9.54075540 12.02416420 -0.43774477 -0.92461409 -1.83026194 +O 9.95763900 9.90185240 12.87250160 1.18330313 2.33466715 1.29189733 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=1.0 energy=-181.31725115 stress="4.714339169565793e-05 0.00014772833214968356 -0.00010323012947062972 0.00014772833214968356 0.0002727765555471523 3.882767929102464e-06 -0.00010323012947062972 3.882767929102464e-06 0.00039465070316921705" free_energy=-181.31725115 pbc="T T T" +C 9.42596800 10.82935560 11.94214100 0.87469463 -0.36232272 -0.35084784 +C 8.96639840 9.49405960 12.07993240 1.66269283 0.99320611 -0.66988735 +C 11.77419740 9.99094720 11.83835380 -2.35835017 0.72972004 0.28124114 +C 10.80710160 11.09909020 11.83016920 0.63393148 -3.27174273 0.30899462 +C 9.90342200 8.45769780 12.09372640 -1.08569992 -0.25490520 0.10516086 +C 11.24320580 8.65414440 11.97638420 1.17538798 3.54595449 -0.27751294 +C 8.44812760 11.93819240 11.79608200 2.78914088 1.72121340 4.00035658 +C 7.55180900 9.22378660 12.07612140 -2.97967077 -0.76001891 0.64679473 +C 13.23119380 10.26218880 11.74531120 0.34283291 2.74361723 0.95551141 +C 10.56991080 9.64719000 7.30410020 1.68778250 0.12324151 0.84489772 +C 9.65676460 9.63593180 8.55262000 -0.71637096 -0.95687619 -1.73153516 +H 11.16428260 12.09975060 11.74714880 0.28468733 0.89336945 -0.16805754 +H 9.53317420 7.44658020 12.16378240 -0.21834303 -0.51034116 0.08041379 +H 11.96156060 7.89843840 11.99415200 1.00298192 -1.66103902 0.02007063 +H 9.00654840 12.91337940 11.82484220 -0.28074541 -0.50541817 -0.40842803 +H 7.88536640 11.90069060 10.96733540 -2.38199230 -0.25046980 -3.20224327 +H 7.84049240 12.03842800 12.70848500 -0.47328501 -0.29128931 -0.13912213 +H 7.02484260 9.72245720 12.93544940 0.30125961 -0.15165246 -0.34908602 +H 6.93663980 9.56439880 11.18608420 0.82108310 -0.27230467 0.44837180 +H 7.35271220 8.13285660 12.23341720 0.02860887 0.53313487 -0.27328714 +H 13.48932540 11.25050400 11.23986560 -0.56121267 -0.95173450 0.07216874 +H 13.72980840 10.45420120 12.73478180 -0.47177455 -0.47959093 -0.22081763 +H 13.77769640 9.50781660 11.26725240 0.91585918 -1.43147889 -0.86452532 +H 11.01247300 8.64070940 7.07590580 -0.41103241 0.64954791 0.18800402 +H 11.41743080 10.40293560 7.49188120 -1.02811200 -0.92871614 -0.48512779 +H 9.21287320 10.60458220 8.69107400 -0.04203101 0.85389877 0.30813432 +H 8.79111820 8.95531800 8.35661980 0.52424555 0.07114586 0.27057887 +H 10.20939620 9.31483880 9.42525280 0.21537379 -0.07926817 0.36104961 +N 9.83427680 10.09525200 6.06594980 -0.01640880 -1.64699759 1.57054609 +O 9.20515640 9.24167700 5.44291800 -0.25891545 -0.71907463 -0.56354076 +O 9.81792820 11.28096480 5.85971140 0.02338190 2.62719156 -0.75827602 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=1.0 energy=-180.87169855 stress="-0.0001414601530553054 0.0004613051647395503 -9.57535817264623e-05 0.0004613051647395503 -0.0007525068299885655 -0.00036906710678673266 -9.57535817264623e-05 -0.00036906710678673266 0.00034391936122801775" free_energy=-180.87169855 pbc="T T T" +C 9.56475420 10.74918720 11.50675960 -1.44240358 -1.94762734 -0.13044977 +C 9.03852760 9.38671680 11.42693700 0.89741708 1.37818334 -0.52702304 +C 11.85738120 9.89004900 11.49585580 -1.03211096 0.60761146 0.13555431 +C 10.91626020 10.93851460 11.50392900 0.62740485 -0.93444369 0.29577094 +C 9.98981900 8.35203180 11.35143000 -0.84842565 1.89024264 0.32033910 +C 11.35776060 8.61936060 11.40834080 -0.21134274 -1.64671957 -0.05575291 +C 8.61649900 11.88598760 11.53751880 -0.21844890 1.61354818 0.26767263 +C 7.53453260 9.17434580 11.33319560 3.32412108 -2.04236644 4.13539246 +C 13.28233520 10.16343260 11.60997180 2.70321452 0.30872436 -1.45326166 +C 9.42135580 9.46875380 7.08632440 -2.38329530 1.39434572 0.65311392 +C 8.35401760 9.92688320 6.02292080 4.32934222 2.25408129 0.59074341 +H 11.28183140 11.92214880 11.57164880 0.55512021 1.51798894 0.02437328 +H 9.60918120 7.36842560 11.31930400 -0.22860360 -1.43334183 -0.17204137 +H 12.00278300 7.73365900 11.39065820 0.27141828 0.22530436 0.00374391 +H 9.15198740 12.88697680 11.55509040 -0.41500567 -0.91315410 0.15701751 +H 8.00838380 11.92033600 10.62595020 -0.16903056 -0.06963978 -0.21210228 +H 7.87942080 11.86822180 12.38475040 0.53858997 -0.08744777 -0.35151770 +H 7.11541760 9.51840520 12.27833900 -0.41845556 0.17774749 0.32347393 +H 7.10785720 9.68201400 10.60158440 -2.07463238 2.26567367 -3.71514473 +H 7.37855960 8.11305360 11.30764360 -0.51924032 -0.80563788 -0.36347536 +H 13.62743100 10.97842860 10.89469500 -0.51394697 -0.42733853 0.68976381 +H 13.67374900 10.45050320 12.60106900 -0.32913661 -0.04662932 0.05779253 +H 13.91076760 9.29707560 11.25294120 -0.52594285 0.35178982 0.47595510 +H 10.24672020 8.96558240 6.63372080 0.63569344 -0.57326886 -0.08284945 +H 8.90873140 8.91026100 7.92426200 0.66777242 0.22388740 -0.64940202 +H 7.65272600 10.60043880 6.42709200 -1.30384039 0.59668706 0.76094611 +H 8.93133380 10.54852100 5.25046360 -0.71093576 -0.87068210 0.56387539 +H 7.98281440 9.07828200 5.60021640 -1.48916881 -2.36911274 -1.42724158 +N 10.02701320 10.73117120 7.79321880 6.03017607 -7.46306842 -2.72848655 +O 11.29704720 10.59720460 7.92619720 -1.39825998 0.74722310 0.23550902 +O 9.37009160 11.61822540 8.08504540 -4.34804353 6.07743953 2.17771104 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=1.0 energy=-181.40536735 stress="-0.0005738151138049611 9.292071677195204e-06 -0.00020505557610493377 9.292071677195204e-06 0.00012735092208380827 0.00011839523654095254 -0.00020505557610493377 0.00011839523654095254 0.0003489995876489574" free_energy=-181.40536735 pbc="T T T" +C 9.52488680 10.78452740 11.60945860 -1.02204842 -2.82523820 0.32787035 +C 9.02337560 9.40903760 11.73743660 1.43514397 1.58912229 -0.66589366 +C 11.84299220 9.98121480 11.61053760 -0.91710796 -1.08616267 0.93061817 +C 10.88542160 10.98876460 11.59348540 0.51334455 0.67765774 -0.41764693 +C 10.00028120 8.40323580 11.76713560 -1.01438370 0.45012323 0.18661299 +C 11.34556200 8.66209300 11.74808780 1.39082454 1.01311287 -0.41757291 +C 8.54062980 11.86068100 11.46553300 0.23383173 2.13309420 1.20437797 +C 7.55674240 9.10460020 11.68528400 1.90845901 1.28092034 -0.36165207 +C 13.28616040 10.27626520 11.62117880 1.34752017 0.25297301 -0.17012553 +C 9.75506480 9.70308240 6.16837660 -2.04342322 0.05459491 1.42290398 +C 8.67514600 10.72020640 5.72640400 2.71134839 0.54301973 -1.57604596 +H 11.24749380 12.00645080 11.46918340 0.02972247 0.37137460 0.02488248 +H 9.71185840 7.37228920 11.79715480 -0.46038231 -0.76693542 0.10016288 +H 12.05314220 7.83938680 11.77709300 0.17104125 -0.23917342 0.01576786 +H 9.05329320 12.87085640 11.40070000 -0.37849122 -0.77799396 0.20059155 +H 7.96272380 11.80095960 10.56098360 -0.64005286 -0.33507676 -0.64451656 +H 7.84963160 11.90357140 12.35656940 0.29114753 0.00896295 -0.71548231 +H 7.07666340 9.63783420 12.45862760 -1.01137567 0.53906765 1.25726913 +H 7.14014380 9.44161680 10.75985740 -0.45139170 0.24912342 -0.99195472 +H 7.46529400 8.07706940 11.77261860 -0.70111160 -2.28705126 0.30266688 +H 13.55678200 11.19924940 11.09525820 -0.24736349 0.12357099 -0.44730192 +H 13.75920820 10.47387120 12.60134060 -0.41826084 -0.36214259 0.28602226 +H 13.87163560 9.46551400 11.16061260 -0.00813948 -0.02325204 0.00641271 +H 10.76181000 9.79433720 5.83092560 0.79052330 0.48536973 -0.65320236 +H 9.36006340 8.70898260 5.94900980 0.17278812 -0.37896583 0.13952446 +H 7.71051640 10.57525100 6.15118460 -0.81636973 -0.43705132 0.49434671 +H 9.05926860 11.74080860 5.97343400 -0.43544830 -0.36838152 -0.25798063 +H 8.65822120 10.60522740 4.60161120 -0.32282784 0.37186495 0.82741929 +N 9.86949080 9.77728420 7.71409780 -4.32370989 -1.03041017 -1.30347026 +O 10.91720880 9.95565460 8.22257760 4.07594327 0.72412627 1.40913841 +O 8.79385120 9.63291840 8.35077840 0.14024992 0.04975627 -0.51374227 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=1.0 energy=-181.31366484 stress="0.0007593108863319647 0.0003259782992833945 0.00025867708005441895 0.0003259782992833945 0.0005742956975246359 0.00013271374531344056 0.00025867708005441895 0.00013271374531344056 0.0002922570357856017" free_energy=-181.31366484 pbc="T T T" +C 9.41430840 10.78221160 11.69221760 0.60240100 1.72180436 1.18461595 +C 8.89219720 9.50017240 11.47899520 3.19060972 -0.40812748 -0.96319853 +C 11.76137560 10.08736380 11.29152920 -1.16414877 0.23840911 -0.02021040 +C 10.83726100 11.05800560 11.65228900 -1.93554747 0.07201310 -0.01566693 +C 9.86142780 8.50158480 11.09040720 -0.45011273 0.83436542 0.50262440 +C 11.23953760 8.81722640 11.02470100 -1.36203504 -0.25104494 -0.05767536 +C 8.45003560 11.95254680 12.11267780 0.68239905 -2.98222532 -1.61122494 +C 7.47482980 9.23294720 11.54983040 -0.53343228 -2.43683813 -0.77489946 +C 13.19816860 10.41357280 11.18931580 0.91575421 -2.10694127 1.29806699 +C 9.66875020 10.88075180 7.24617440 0.84501276 -0.96814239 -2.26036875 +C 8.49989740 11.16327020 8.09272100 -0.29964259 -1.90123144 1.13628963 +H 11.17714520 12.07500220 11.89795160 -0.11814938 -0.14155508 -0.09936365 +H 9.46914100 7.48754020 10.84852040 0.49435800 0.53579202 0.09522281 +H 11.89549660 8.04490760 10.70338720 0.73953143 -0.78661727 -0.31770220 +H 8.97682260 12.83056840 12.23673920 1.25773462 2.14274095 0.32417682 +H 7.71488860 12.07719780 11.33293680 -0.54366160 0.26271952 -0.56912474 +H 7.90636320 11.71879200 12.99032700 -0.62247750 -0.36867333 1.30037570 +H 7.10910720 9.33510840 12.52674520 -0.77338720 0.58775637 1.83861099 +H 6.90114060 9.84395580 10.89102980 -0.72381396 0.67967987 -0.68764260 +H 7.24140640 8.15270780 11.32941940 0.23013739 0.70822632 -0.19993710 +H 13.42704620 11.38335020 10.81328480 0.14530713 0.89998495 -0.62322844 +H 13.64513280 10.35057740 12.22332540 -0.13551968 0.14359997 -0.57936629 +H 13.68985600 9.58587180 10.62681920 0.09197991 0.67615043 -0.02775546 +H 10.45717560 11.62152160 7.30705620 0.25995712 0.42081933 -0.07993319 +H 9.34595520 10.74508240 6.12121940 0.72391338 0.12350108 1.81482298 +H 7.75699660 10.34373500 7.98133000 0.24260512 0.28375483 0.25864599 +H 8.79024820 11.26996100 9.14948740 -0.11380168 -0.05316154 -0.04398033 +H 8.04610560 12.04703660 7.76217100 -0.80206753 1.67798247 -0.54438577 +N 10.42223780 9.56237280 7.59424680 -2.64147511 -1.60841761 -0.22594869 +O 11.65912620 9.56859800 7.59498800 -0.92272188 -0.36145897 0.19923346 +O 9.60908520 8.54043580 7.76223300 2.72029355 2.36513465 -0.25107288 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=1.0 energy=-181.56280521 stress="0.0006086960184907974 -2.106472505081757e-05 0.00020201944392272088 -2.106472505081757e-05 0.0010890674956477307 6.882651298764976e-05 0.00020201944392272088 6.882651298764976e-05 0.0006244995195975338" free_energy=-181.56280521 pbc="T T T" +C 9.45679860 10.86079560 11.75615340 0.02617542 1.11118369 0.68428930 +C 8.94660240 9.58103140 11.52263680 0.12893427 -1.12753972 -0.44746325 +C 11.74688340 10.09490000 11.37098100 -1.23101244 -0.57756185 -0.31915714 +C 10.84044260 11.11577440 11.65954940 0.18548641 0.16190060 0.37153853 +C 9.88468860 8.52507220 11.16751140 -1.96847442 1.98189290 0.93971316 +C 11.22534160 8.80220000 11.12542560 1.01092248 0.01238545 -0.38722466 +C 8.55493320 12.03709220 12.15466280 -1.45008958 -1.86475712 -2.95768389 +C 7.41967420 9.31138020 11.57505620 2.55003703 -1.49660155 2.72137133 +C 13.19068800 10.31399300 11.30548560 1.17775681 3.17996832 0.54248158 +C 8.97563900 9.79436360 7.93679520 -0.77894114 -0.01337303 1.14223913 +C 8.96113160 11.30900320 8.17222260 1.47733265 -0.24840086 1.31891140 +H 11.23948420 12.13588280 11.88555600 -0.36504883 -0.61520203 -0.22282597 +H 9.44080000 7.56072700 11.00013180 0.12906603 -0.69156748 -0.24678465 +H 11.93901880 8.02879380 10.81845780 -0.10836558 -0.06427713 0.13006263 +H 9.09561020 12.92279280 12.32149460 0.80778352 1.35884216 0.20097052 +H 7.81031940 12.18347200 11.25767020 1.09185171 0.16645272 1.31168566 +H 7.90330840 11.82518580 12.97839960 -0.38382177 -0.27496138 0.89600439 +H 7.04231480 9.57290820 12.60974040 0.19725429 -0.33162280 -0.74428430 +H 6.93496880 9.94442380 10.92145340 -1.43264776 1.23848659 -1.85207337 +H 7.26993080 8.22169080 11.40685460 -0.34239749 0.60270052 -0.12671771 +H 13.45392220 11.36287900 10.84462300 -0.44782189 -1.65774052 0.58031707 +H 13.63688300 10.37504180 12.32633340 -0.13639136 -0.11945793 -0.25315021 +H 13.73490540 9.57975180 10.77142480 0.56943567 -1.01003619 -0.76709902 +H 8.14889520 9.48530660 7.26822260 0.24078249 -0.03357819 0.01034078 +H 8.88800260 9.17601800 8.87906360 -0.06945457 0.72761711 -0.67637906 +H 9.83004120 11.60316500 8.89273680 -1.51518826 -0.41928480 -0.91866684 +H 9.10717820 11.88449120 7.27085040 0.12749173 0.09206779 -0.65580520 +H 7.98620780 11.60180440 8.57639500 0.00961459 -0.02993667 0.32680731 +N 10.21306420 9.28805220 7.32217860 1.19043925 -1.21278497 -1.23162531 +O 10.91821120 10.07367740 6.65826980 -0.26218165 -0.16370294 0.45435974 +O 10.45527100 8.04954520 7.41966980 -0.42852761 1.31888930 0.17584804 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=1.0 energy=-181.54771996 stress="0.000340540726232522 1.3625345493494796e-05 -0.00012963205635611782 1.3625345493494796e-05 0.0005332909111939027 -7.225570420706516e-06 -0.00012963205635611782 -7.225570420706516e-06 -0.0001159233867157925" free_energy=-181.54771996 pbc="T T T" +C 9.55774600 10.79899160 11.68096580 -2.45773236 0.41833331 -0.20687168 +C 9.07899320 9.49561540 11.72486420 -1.00214323 -1.78160764 0.63044332 +C 11.85375260 10.00373800 11.94243980 -1.18970378 0.57844426 -0.37024614 +C 10.88144180 11.03598480 11.81268060 2.94980242 0.78145147 -0.18146890 +C 10.01808640 8.45824900 11.91374580 -1.18617052 -0.72091332 -0.38494772 +C 11.38002240 8.70554180 11.97775180 0.10572958 -0.67657035 0.25163896 +C 8.54663480 11.91548540 11.49904320 1.72454444 1.55650478 1.48147580 +C 7.54917120 9.19075180 11.68061180 1.91784848 -2.15672844 -1.21985187 +C 13.29359580 10.28385500 11.98527800 0.95874057 1.25140244 -1.16995813 +C 9.43054360 9.52253840 7.95731520 0.76058730 -0.55611189 1.68501374 +C 10.88112120 9.89485740 8.37286660 -0.82479867 3.12136342 -3.13775139 +H 11.26770720 12.07983000 11.70765680 -0.30119459 -0.58233892 0.19771141 +H 9.66464900 7.39807040 11.94620800 0.14859141 0.72605431 0.03022060 +H 12.06801500 7.85287280 12.07584360 -0.05103945 0.22025000 -0.03527006 +H 9.11567460 12.89912000 11.60079860 -0.63699603 -0.80990224 -0.30749559 +H 8.05318240 11.91758920 10.55143160 -0.52938819 -0.13677059 -0.90191551 +H 7.80140580 11.96227080 12.31471920 -0.00978049 -0.28508291 -0.21744499 +H 7.00848500 9.62675360 12.46787740 -0.76754133 0.92020306 1.34634899 +H 7.12015320 9.52249820 10.73592000 -0.20400167 0.22991100 -0.29626492 +H 7.34738920 8.06299640 11.73384300 0.41278083 1.23194918 -0.04562417 +H 13.54741140 11.24326760 11.42147580 -0.20860591 -0.83834699 0.79203392 +H 13.63524160 10.34939720 13.00516380 0.37167645 0.32587722 0.74363745 +H 13.90255360 9.50300260 11.51894640 -0.05611838 -0.26242975 -0.11947760 +H 8.73450040 9.92395260 8.71496520 -0.00109508 0.01410527 -0.39889482 +H 9.39100320 8.43510680 7.97448520 -0.31471701 -0.34961053 -0.26095488 +H 11.61515320 9.55702980 7.60867580 -0.27698842 -0.03931706 0.42249266 +H 10.94710080 11.06239200 8.41476560 0.02927385 -1.74897335 0.01196635 +H 11.07561400 9.53010060 9.31860240 0.50983135 -0.98435994 2.15999100 +N 9.06212800 10.00857240 6.60694100 1.61276217 -1.10217243 1.98173594 +O 8.47317300 11.06778080 6.60667020 -1.23044699 1.65972399 -1.14710646 +O 9.53256300 9.34831360 5.68385620 -0.25370676 -0.00433734 -1.33316532 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=1.0 energy=-181.5438372 stress="0.0002199272635897397 -0.0003673878349979229 -0.0002478154685603561 -0.0003673878349979229 0.00036434502440094526 -0.0001236291850901536 -0.0002478154685603561 -0.0001236291850901536 0.00016452020743404922" free_energy=-181.5438372 pbc="T T T" +C 9.49427900 10.79485440 11.39657760 -0.78691061 -0.60112628 0.24268544 +C 9.00189100 9.45501280 11.40177260 3.83664291 -0.12491875 -0.26214551 +C 11.81534560 10.05097180 11.43879660 0.18745659 -2.37489165 0.45745021 +C 10.86197300 11.05548180 11.47347200 0.09580788 -1.12154052 -0.47993843 +C 10.02592400 8.40041900 11.37614460 -1.25038501 1.44690355 0.76063096 +C 11.39749240 8.66780560 11.45916460 -1.43052494 1.81529556 -0.52642691 +C 8.52125480 11.93681480 11.32279060 -0.13311359 -0.26591187 0.61621574 +C 7.58594740 9.17749000 11.33083900 -0.86492939 -2.50179374 1.99584390 +C 13.28458700 10.30273240 11.48414500 0.41193744 -1.19819392 0.74023453 +C 10.15576420 10.61884380 6.99285900 -2.17360164 -1.37843774 -3.48027503 +C 10.58974920 11.62484100 7.90650620 1.37192802 2.75283986 0.39213070 +H 11.24066020 12.04589300 11.46377300 0.13004016 1.29167176 0.03281602 +H 9.65606200 7.37939340 11.41890520 0.01823191 -0.27461167 -0.16135811 +H 12.08490200 7.83830620 11.47004960 0.50601525 -0.17801586 -0.01339045 +H 9.03341500 12.89060860 11.37672260 0.22489911 0.45492507 0.05217658 +H 7.95382200 11.91703260 10.39470000 -0.30994432 -0.06391564 -0.37621065 +H 7.78924560 11.89463140 12.15703720 0.10946507 0.04694864 -0.23188188 +H 6.99349960 9.63379520 12.13470880 0.04156938 0.25947793 0.14888163 +H 7.17019080 9.47629100 10.43092000 -1.01372737 0.79884639 -2.17426482 +H 7.36992140 8.06585980 11.42182100 0.28796658 0.89337339 -0.13161677 +H 13.56235260 11.19676700 11.01270180 0.37192009 1.73322553 -0.89778611 +H 13.65895440 10.39519020 12.52312260 -0.07461285 -0.15689577 -0.07832653 +H 13.87866600 9.50376300 10.98597860 -0.34675167 0.14685401 0.27557027 +H 10.93436080 10.06945360 6.43743180 0.05076523 0.08771689 0.40363823 +H 9.42370540 11.00635680 6.18459940 0.94471865 -0.19367203 1.02318304 +H 9.76184040 12.09531680 8.43050720 -0.31095065 0.30390271 0.04399480 +H 11.25257220 11.23881720 8.65941080 0.60108970 -0.32659300 0.53600212 +H 11.15398220 12.40712520 7.30503480 -0.51297178 -0.51949854 0.73675949 +N 9.32558080 9.58991060 7.68301180 1.33932239 -2.13921304 0.53648241 +O 9.90799260 8.49044940 7.92797220 -0.70397967 1.05142590 -0.26113226 +O 8.17501660 9.85696520 8.01053040 -0.61737288 0.33582285 0.08005741 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=1.0 energy=-181.42045088 stress="0.000504512398637043 -0.000391933574518428 0.0002884037652286282 -0.000391933574518428 0.00048612855779352047 -0.00022019641618777516 0.0002884037652286282 -0.00022019641618777516 0.0010405110699765368" free_energy=-181.42045088 pbc="T T T" +C 9.58244480 10.80268640 11.24981880 -1.96558832 2.21235883 0.44133451 +C 9.04461800 9.50986020 11.20024240 2.95966950 -1.61371402 0.26688465 +C 11.87606320 10.05727360 11.30412020 1.07105805 0.28811127 -0.92345001 +C 10.93667480 11.09122860 11.33472140 0.65826699 -0.05505207 -0.22080326 +C 10.05506280 8.45015960 11.15692640 -0.79170865 2.51030406 0.25216233 +C 11.44030160 8.73995260 11.17735920 -2.36739262 0.21570749 0.19785445 +C 8.59463180 12.01307660 11.28343740 -0.52289130 -1.91300430 -0.45065142 +C 7.60336840 9.18380240 11.25886240 -0.05097579 -0.69226322 -2.07858448 +C 13.36055500 10.36903460 11.27158340 -0.09823857 0.57741725 2.40318503 +C 10.42642680 10.19419960 7.64455320 0.35755332 2.71413406 2.75790001 +C 11.01598320 8.97189100 7.10574440 -0.71323577 -1.70018655 -1.25376875 +H 11.30610960 12.14374640 11.36434120 -0.40309881 -0.63733893 0.03031250 +H 9.67122800 7.45553700 11.17457280 -0.02999728 -1.02256470 -0.14867149 +H 12.07216780 7.89336780 11.13960160 1.16222591 -0.74868699 -0.05949457 +H 9.07973200 12.96499840 11.35730740 0.57734086 0.74450522 -0.50552244 +H 7.87969400 11.91620340 10.41155980 0.69110097 0.47056427 0.61192270 +H 7.97530480 11.98962060 12.18745300 -0.22227079 -0.32565661 0.22146769 +H 7.09596920 9.68894740 12.04267660 -0.56082469 0.33252296 1.25382730 +H 7.11687220 9.60229680 10.33278500 0.12778983 -0.48255133 0.36481159 +H 7.45546620 8.06808780 11.27354760 -0.10526069 0.91398323 0.11263838 +H 13.64790840 11.31395760 10.78199260 -0.29568522 -0.07588748 0.00885739 +H 13.69176220 10.46076880 12.38002300 -0.16820023 0.01243031 -1.38605847 +H 13.95407320 9.57288800 10.86483500 0.34964650 -0.67519636 -0.42472307 +H 10.57191380 11.18305180 7.11704500 0.28020364 -0.99663176 0.26393476 +H 10.76335140 10.36958820 8.77177640 -0.49980209 -0.13580737 -1.89620014 +H 10.78172120 8.06769280 7.73998280 0.19625606 0.78918110 -0.52161483 +H 10.57281920 8.81886720 6.08179500 0.42978362 -0.28356049 0.58549457 +H 12.08939360 9.06056180 6.98548980 0.45635710 0.10290521 0.07131151 +N 8.94630420 10.14567860 7.79429200 -0.77699631 4.89635761 0.80931451 +O 8.31617500 11.27945900 8.01020140 1.78571281 -2.08913012 -0.58288940 +O 8.38297840 9.10363180 7.77539160 -1.53079806 -3.33325058 -0.20078151 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=1.0 energy=-181.48689644 stress="0.001159907144988843 2.1827119149035085e-06 0.00011444040414748262 2.1827119149035085e-06 0.000347735775673603 2.716429601766912e-07 0.00011444040414748262 2.716429601766912e-07 0.0003135284421696138" free_energy=-181.48689644 pbc="T T T" +C 9.40025660 10.70634020 11.77670280 3.61122247 0.32584154 0.51714234 +C 8.98163860 9.34610020 11.74580400 -0.45767195 2.39858051 -0.70889420 +C 11.79559720 9.91267500 11.62497460 0.45274743 2.97423740 -0.12687778 +C 10.85944640 10.96442940 11.75473760 -2.34788675 -0.40815210 -0.08594052 +C 9.95168960 8.38925980 11.61019860 0.29175476 -2.09326321 -0.40001633 +C 11.33421680 8.65667580 11.53297540 -0.85516836 -3.08528833 -0.02122300 +C 8.48468480 11.86309580 11.94500380 -0.49848183 1.20319801 -0.77669515 +C 7.51075640 9.11648780 11.68019540 -0.28141161 -2.27993623 2.23268443 +C 13.26647520 10.22558400 11.56933140 -1.16329467 1.30812761 0.12055940 +C 9.52314920 10.02567700 8.20571840 -1.88489707 0.45654286 2.13027984 +C 9.92920480 11.48508820 8.23756800 -1.91671025 1.20086883 -1.07935770 +H 11.19989280 12.01558840 11.80190660 -0.10686621 -0.39393584 -0.00946556 +H 9.58862140 7.33633160 11.48201860 0.42625999 0.63835212 0.19017180 +H 12.04828420 7.79784420 11.41291220 -0.62211773 0.65527549 0.05555636 +H 8.96698320 12.88363340 12.02828360 -0.02859916 -1.02043969 -0.29986026 +H 7.71100040 11.93412080 11.13273700 0.46504600 -0.05500364 0.28412823 +H 7.89863460 11.78665700 12.84880400 -0.43318028 -0.25721878 0.70128669 +H 6.99094120 9.52618020 12.58916020 0.30837362 -0.20989317 -0.48177400 +H 6.97721720 9.48739060 10.84902600 -0.38944716 0.90351699 -1.42286769 +H 7.29213180 8.00771560 11.67612520 0.15245407 0.72672130 0.10734922 +H 13.47482420 11.18413680 11.05664260 -0.05511556 -0.31453858 -0.08479894 +H 13.60196860 10.36061080 12.57854100 0.55134774 0.05903668 0.94720146 +H 13.79853380 9.42884280 11.13374880 0.95692098 -1.09908808 -0.74651949 +H 8.40016600 9.90448620 8.45146100 1.46072904 0.23087633 -0.57978952 +H 10.05116000 9.48251040 8.98573280 0.43107144 -0.42094103 -0.04274764 +H 10.95642380 11.64807140 8.02039220 1.29590627 -0.05176556 -0.05398424 +H 9.35716220 12.03407480 7.42510040 0.42471273 -0.43685615 0.60805260 +H 9.65967820 12.00648920 9.17018140 0.10576743 -0.46183888 0.03938324 +N 9.76273360 9.45248260 6.90556560 -0.63502439 -0.75878407 -2.75542542 +O 8.80937040 9.55179820 6.05237500 1.48280259 -0.14977560 1.34760832 +O 10.87503020 8.93836060 6.64954540 -0.74124356 0.41554323 0.39483352 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=1.0 energy=-181.70702388 stress="0.000667707134227083 -0.0001333966163438852 0.00011375265849841067 -0.0001333966163438852 0.0007403826485794644 -1.53559661778832e-05 0.00011375265849841067 -1.53559661778832e-05 0.0008038465443072829" free_energy=-181.70702388 pbc="T T T" +C 9.62753540 10.85430440 11.33253480 -0.78023765 -1.59387244 -0.03455471 +C 9.16361400 9.47456140 11.24059160 -0.19142167 0.16174763 0.50418144 +C 11.97089040 9.97653900 11.43591600 -1.73883166 2.06828558 0.69952085 +C 10.98279520 11.07894220 11.43649480 1.00781537 -3.31304508 -0.49128303 +C 10.08331080 8.41157400 11.29354180 0.88037581 2.37260802 0.28845258 +C 11.47592120 8.67564860 11.44111080 -1.29418863 0.80837360 -0.60636990 +C 8.62990000 11.97200300 11.30992760 -0.42778999 0.95767487 -0.85174417 +C 7.67166860 9.16557520 11.21649060 -0.50011378 2.70079243 -0.91826793 +C 13.43113160 10.33219320 11.56714620 -0.77061858 -0.38544568 -0.49421238 +C 10.20924520 10.62428820 7.47277780 1.06465334 0.64817840 0.29678218 +C 11.35714820 9.70577240 7.71948380 1.13204992 -1.37044727 -0.89588686 +H 11.32755380 12.06053680 11.40713980 0.79916807 1.88182066 0.14567482 +H 9.75199940 7.40791500 11.25647720 -0.47125157 -1.14072219 -0.06485243 +H 12.11946840 7.83575200 11.46072100 0.97639110 -0.89291951 0.09716885 +H 9.13643900 12.98435920 11.23651280 -0.43950316 -0.89572081 0.15459161 +H 7.93772100 11.88458580 10.41451200 0.64208761 0.06994284 0.61618605 +H 7.93628460 11.98808400 12.17761400 0.35715404 -0.07637682 -0.05732508 +H 7.15363920 9.63828120 12.11653680 0.47150225 -0.49679849 -0.81870531 +H 7.16965920 9.68949080 10.26865500 0.79914529 -1.17748981 1.66131317 +H 7.48893040 8.11045440 11.21987740 -0.24754916 -0.80526541 -0.15121527 +H 13.70028240 11.24440000 11.03535480 -0.07673057 0.29369027 -0.18412106 +H 13.73811060 10.45544580 12.59934780 0.16872285 -0.07570497 0.52103284 +H 13.95665160 9.51311560 11.10476660 0.86212677 -0.45734419 -0.07857486 +H 10.19189240 11.00843680 6.45504360 -0.09185316 0.07016280 -0.44878068 +H 10.29278940 11.48919640 8.12862080 -0.23039482 0.34526614 0.20426164 +H 11.40449440 9.27855800 8.72928780 -0.17353647 0.36055680 0.16839567 +H 11.33610040 8.79643960 7.04461220 0.03275973 0.90237736 0.35742968 +H 12.30216780 10.27025320 7.52240120 -0.42713221 -0.34522818 0.11853365 +N 8.91298560 10.03603760 7.72042660 -2.43954192 -0.79432604 0.56834220 +O 8.79974380 8.79699900 7.74110080 0.32277981 0.22540453 -0.12326908 +O 7.93330680 10.80186560 7.90924220 0.78396303 -0.04617500 -0.18270443 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=1.0 energy=-194.23370381 stress="0.00023843208984615838 1.598692033541874e-05 0.0001461349310434277 1.598692033541874e-05 0.0003488841634206925 -7.77604281466744e-05 0.0001461349310434277 -7.77604281466744e-05 0.0010503127171832966" free_energy=-194.23370381 pbc="T T T" +C 9.29282040 10.81186880 8.34848520 -0.05564391 -0.83999871 0.49346428 +C 8.90227740 9.45537980 8.45898460 -2.02739590 -0.19155920 -0.98498922 +C 11.61512540 10.03001240 8.69616100 0.36108945 1.31621758 0.06735364 +C 10.64595660 11.04101140 8.45327420 1.13758079 0.09974557 0.37523047 +C 9.82802820 8.44855120 8.55267260 -0.02111762 -1.66748070 0.97983485 +C 11.16475600 8.72397440 8.77062920 0.90315110 0.01061607 -0.46440507 +C 8.31808480 11.94336180 8.21958360 -0.90011406 -2.04363548 -1.79490171 +C 7.43514140 9.04930400 8.33830200 -0.57081091 4.23619120 -0.47532386 +C 13.10687100 10.38836640 8.88795600 -2.09305182 1.41334515 -0.24244212 +C 9.20527260 9.86669780 12.95633000 0.54167349 1.32860923 -0.40398746 +C 10.70863480 9.99186000 12.76503600 1.89726564 0.99036995 0.32326774 +C 8.43603180 10.71897160 11.97004180 0.98336818 0.20503975 -2.86490736 +H 10.95270340 12.08078060 8.42181300 0.38814003 0.31407222 -0.08131655 +H 9.47309740 7.38542100 8.63166280 0.25739507 0.84487572 -0.21050297 +H 11.91807180 7.94963840 8.89598300 -0.07936212 -0.35893385 0.11235230 +H 8.84348580 12.85890560 8.10123960 0.31292086 1.18039581 0.10579430 +H 7.71105820 11.74041620 7.26080640 0.52410262 0.49860869 1.05666276 +H 7.60137860 11.91371060 9.03531280 -0.23113804 0.36144310 0.37373197 +H 6.86409120 9.54040360 9.20412060 0.38499616 -0.60644881 -0.93143238 +H 6.98243920 9.52915760 7.36379040 0.57560064 -0.80611773 1.51656031 +H 7.22768200 8.03024200 8.32756720 -0.11825566 -2.08422608 0.03516722 +H 13.35598940 11.28326540 8.27193060 0.06237834 -0.52170862 0.14243203 +H 13.32726180 10.65519820 9.92046840 -0.01543375 0.04480564 0.43776845 +H 13.68326900 9.54996620 8.63077760 1.19919363 -1.21374383 -0.53995954 +H 8.91355080 8.85100500 12.88284760 -0.43554458 -1.46096356 -0.17384229 +H 8.94090340 10.19766600 13.94786380 -0.04338679 0.14958805 0.91298886 +H 11.01225440 11.10599680 12.80019560 -0.45790566 -1.22314557 -0.02307571 +H 11.06704080 9.65765400 11.73669780 -0.51136591 0.06436358 0.97240005 +H 8.71052260 11.81211400 11.97251200 -0.26458272 -0.71420441 0.42441057 +H 8.74552300 10.41045740 10.86966780 -0.58625345 0.35122460 1.79928401 +H 7.35336460 10.60065620 12.01635480 -0.26502054 0.05951442 0.19882870 +H 11.34432800 8.25152720 13.74242200 0.59195228 2.08274913 0.45374769 +H 11.31233540 9.62088200 14.74194460 -0.22590147 0.00643613 0.28207519 +N 11.59776140 9.31311260 13.81498260 -1.21852333 -1.82604499 -1.87226912 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=1.0 energy=-194.10551951 stress="0.0001965591595280879 -1.2234500082901223e-05 0.00011870965256316891 -1.2234500082901223e-05 0.0003579153337749166 -0.00024132268876008307 0.00011870965256316891 -0.00024132268876008307 0.0008644830176765491" free_energy=-194.10551951 pbc="T T T" +C 9.19442420 10.77226660 8.35778220 2.52149194 1.03300424 -0.39778564 +C 8.80040520 9.47408560 8.17160680 -1.82358423 -2.99765304 0.20456257 +C 11.53768860 10.04427160 8.24696260 0.54251515 -0.63566727 0.21399417 +C 10.62672780 11.04359000 8.38981540 -2.36458568 1.50396924 -0.04389253 +C 9.74156900 8.39053700 8.07567740 0.05294366 3.57489550 0.07430173 +C 11.07709240 8.74040440 8.09064120 1.48776685 -2.94831350 -0.02484766 +C 8.25042620 11.91385460 8.38869440 -2.03854237 -1.40195584 1.70826789 +C 7.27531740 9.08254100 8.16809160 1.02432187 3.07965608 -0.29700152 +C 12.98270060 10.29156260 8.39622040 0.29122978 3.61658568 0.61615046 +C 9.49862280 9.82793580 13.68455000 0.50742435 1.63723490 1.56566129 +C 10.76777700 10.02707360 12.90688340 0.19297194 1.45531877 -2.41289513 +C 9.62032940 10.59671180 15.05909880 -0.79452022 1.39455099 -1.28267978 +H 10.94601940 12.11793560 8.49383900 -0.18095750 -0.92687138 -0.02376642 +H 9.41685600 7.41099160 7.93373180 -0.57245546 -1.73213073 -0.15222957 +H 11.85013060 7.85284840 8.04698940 -1.20548840 1.71560410 -0.01789021 +H 8.71577780 12.83584380 8.56839880 0.97383393 1.59970417 -0.20937665 +H 7.57918800 11.92930520 7.52448580 -0.00846325 0.19597949 -0.19049458 +H 7.56065240 11.82848160 9.30809260 0.49080387 -0.10686117 -1.01167049 +H 6.81362540 9.48142060 9.09517240 0.01775729 -0.27861388 -0.13582758 +H 6.77208240 9.66715220 7.33770800 0.23229746 -0.70739827 0.52175930 +H 7.08717120 8.04518840 8.07690920 -0.09872530 -1.26911983 -0.18349048 +H 13.26551760 11.36316940 7.99010960 -0.35908107 -1.83744452 0.46029995 +H 13.26663560 10.34963900 9.46680800 -0.15841409 -0.15545780 -0.08793648 +H 13.58835780 9.56685960 7.95269260 1.13116332 -1.32248353 -0.99892284 +H 8.64380640 10.22316060 13.11905620 -0.11840181 -0.17960603 -0.00941068 +H 9.37533440 8.78608800 13.90447980 -0.37730422 -1.00461925 0.05622953 +H 11.66141940 9.71033380 13.46899840 -0.06050065 0.04472782 0.00902912 +H 10.87577540 11.14162200 12.63873440 0.08505799 -1.12233729 0.68328932 +H 10.45930060 10.29989040 15.65193060 0.95873354 -0.49575346 0.33724421 +H 9.73025300 11.73337080 14.91329460 -0.15083154 -1.32934776 -0.02714048 +H 8.74581080 10.45687600 15.69071160 -0.44281857 -0.07926627 0.11795312 +H 10.11092780 9.73453340 10.88634760 0.35198904 -0.32981893 0.64344555 +H 10.61610340 8.37916080 11.75321580 -0.18238559 -0.32332730 -0.53379013 +N 10.81498120 9.35868600 11.55605580 0.07475795 0.33281606 0.82886065 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=1.0 energy=-193.9198149 stress="0.0002533071664704197 0.0001608959565714317 -7.204190755346716e-05 0.0001608959565714317 0.000401285134019102 5.122047028686739e-05 -7.204190755346716e-05 5.122047028686739e-05 0.00020662096531823268" free_energy=-193.9198149 pbc="T T T" +C 9.25805380 10.85532220 8.59538000 2.95482308 -1.39298369 0.24009472 +C 8.83190800 9.52161880 8.64319960 0.77918159 -2.48930763 -0.20797659 +C 11.66187980 10.04536080 8.78940540 -3.20022085 1.53239693 -0.32864654 +C 10.66200340 11.08800120 8.65292100 0.59571863 -0.40948356 0.22459436 +C 9.80530260 8.42592600 8.76849980 -0.13711023 2.43674298 -0.25427865 +C 11.19243360 8.73057480 8.85215800 -2.71379191 1.47963497 -0.28636441 +C 8.34388140 11.95869580 8.51792080 -2.61562291 -0.07776076 -1.12892555 +C 7.35856860 9.17808280 8.51084620 1.85394590 -1.55482056 2.90303189 +C 13.05486120 10.42866980 8.93468100 2.05251544 -2.56699446 0.73372314 +C 9.32933900 9.93032920 12.28118040 -1.72780185 -0.85111982 -0.36327123 +C 10.66340720 9.94588540 12.97373640 0.68629999 2.27439195 -2.52028931 +C 8.52558140 8.62369200 12.56043780 0.91909577 -0.82551948 -2.24859214 +H 11.01867560 12.15030420 8.63465640 -0.22726423 -0.73086688 -0.03865354 +H 9.49194080 7.37402840 8.75778700 -0.14094501 0.28535226 0.08895040 +H 11.84003780 7.94542660 8.97736660 1.86662531 -1.99946284 0.24642718 +H 8.77352220 12.91998040 8.47115300 0.87172973 1.32058442 0.13538726 +H 7.70286000 11.88035880 7.59501260 0.28947290 0.02563529 0.40153334 +H 7.61256560 11.92338700 9.32729000 -0.20677617 0.14348372 0.39263728 +H 6.84562900 9.57607960 9.39999640 -0.39836431 0.07049324 -0.22364806 +H 6.97565880 9.52435020 7.63274100 -1.42587630 1.38169346 -2.55806231 +H 7.22296600 8.07908400 8.50456640 0.03419082 0.23438663 0.13055343 +H 13.40858840 11.22449780 8.31776720 0.04684883 1.09138357 -0.30508178 +H 13.30475540 10.55318200 10.02118180 0.08990788 0.29953833 -0.63456582 +H 13.67380600 9.52351700 8.59667700 -0.35842448 0.92439713 0.47797900 +H 8.65344840 10.74564080 12.61773160 0.51046192 0.16770248 0.00012193 +H 9.45328700 10.05476600 11.17943420 0.02096878 -0.07954398 0.48917559 +H 11.29076680 9.11073240 12.62172000 -0.01898626 0.02518434 0.26596736 +H 10.53321620 9.95534340 14.00533880 -0.09759166 -0.43915171 2.25843785 +H 9.12898160 7.73858440 12.17060380 -0.47297098 0.70238091 0.28961201 +H 8.39438240 8.42211720 13.60057780 -0.38544547 0.03723522 1.08599114 +H 7.55572780 8.55601880 11.99536900 0.52976079 0.27599189 0.56145842 +H 10.99922920 12.03307080 12.95574240 -2.23010715 3.29469357 1.47970094 +H 11.55253780 11.33649900 11.59555160 -0.37966181 -0.30441347 2.19686237 +N 11.41227840 11.23376120 12.67256200 2.63541420 -4.28187444 -3.50388366 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=1.0 energy=-194.06973231 stress="-6.0804051647786975e-05 6.512334448364459e-06 0.0006262147799279633 6.512334448364459e-06 5.1294519551136875e-05 -9.075745964099393e-05 0.0006262147799279633 -9.075745964099393e-05 2.9917949979862795e-05" free_energy=-194.06973231 pbc="T T T" +C 9.30697840 10.81568060 8.57521900 0.71305987 -2.68958617 -0.04746957 +C 8.92414040 9.39981840 8.50604920 -2.22012787 3.13915732 -0.46521264 +C 11.68916160 10.02118760 8.65831200 -1.53671018 2.88601113 1.20771562 +C 10.65826520 11.07856480 8.67257920 2.21749344 -0.17583964 -0.34122401 +C 9.88594940 8.44353380 8.49070480 -1.32722880 -0.90158673 0.17928362 +C 11.20492260 8.75115520 8.63008840 2.95373558 -1.94568280 -0.30231171 +C 8.30533520 11.87213260 8.56335040 0.31641098 1.93172448 -1.31945120 +C 7.39126440 9.14585080 8.42380240 1.68636749 -1.80265308 -1.10332370 +C 13.13532480 10.37243880 8.90150860 -1.67590184 2.18741838 -1.21087062 +C 10.37814820 9.70740860 13.41020220 -0.72836333 1.47731201 0.18278084 +C 9.51474780 10.11917280 12.17294700 -0.30648625 1.67365368 2.32083801 +C 11.39512200 10.84315880 13.80421720 -1.01046975 -3.10665165 1.66072982 +H 11.04289640 12.13424180 8.70989280 -0.44828315 -0.71557132 0.01782013 +H 9.55444680 7.41804900 8.43401380 0.03062442 -0.57976303 -0.05273069 +H 11.96799600 7.91137400 8.65067540 -0.80361001 0.69876574 0.01319689 +H 8.86095840 12.85058880 8.56954400 -0.57733751 -0.42922238 -0.13306996 +H 7.62005880 11.86177720 7.67435660 0.45065066 -0.07583094 0.45589518 +H 7.69444900 11.87837120 9.43172160 -0.88047660 -0.16178707 1.13514899 +H 6.93503020 9.50857640 9.33706260 -0.45582066 0.04703645 0.25621063 +H 6.90578720 9.53043080 7.49322220 0.33325945 0.27667976 0.59341834 +H 7.30113380 8.02524680 8.30462720 -0.33796509 0.74931174 0.49491783 +H 13.44666140 11.19617200 8.22173020 -0.19658795 -0.03773714 0.20097635 +H 13.40621240 10.69655360 9.88674980 -0.11254779 0.12559192 1.00833710 +H 13.71983720 9.58752380 8.61502480 1.90948580 -2.54559885 -0.58021779 +H 9.65379820 9.60306080 14.28020060 0.75145236 -0.43620032 -0.68907719 +H 10.89859680 8.77371660 13.14337900 -0.08093093 -0.08771522 0.41496708 +H 10.14345080 10.27762500 11.35466300 1.30682171 0.19076552 -1.69851149 +H 9.05601180 11.15737280 12.35358640 0.46268717 -0.96300731 0.08710283 +H 12.08296800 10.97664700 13.04505240 1.71680766 0.44874642 -1.82307921 +H 10.88632160 11.74011760 14.00401380 -0.81340170 1.49120247 0.35447166 +H 11.93870600 10.50702700 14.72311180 -0.18757273 0.37378078 -0.43795839 +H 7.92881600 8.93269600 12.57410260 -0.59458991 -0.06855067 0.81704729 +H 8.80952240 8.40060120 11.36552460 0.43029380 -0.58709805 -0.52915118 +N 8.47304560 9.24484300 11.79260580 -0.98473835 -0.38707544 -0.66719889 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=1.0 energy=-194.02590695 stress="-0.000389078508515957 0.0001224044324789089 -0.0002567033463480683 0.0001224044324789089 2.625708018320373e-05 0.00025161146702959057 -0.0002567033463480683 0.00025161146702959057 0.00012800549411187614" free_energy=-194.02590695 pbc="T T T" +C 9.34839520 10.74437640 8.58820300 -3.41918671 0.70930384 0.25803503 +C 8.87357760 9.42536680 8.63528000 -0.40336616 -0.58256930 -0.07591860 +C 11.61097220 10.07117100 8.64825920 2.32402871 -0.37706722 -1.28158737 +C 10.64771180 11.04614300 8.55672500 2.28707765 1.93061046 0.54924872 +C 9.85161240 8.43705980 8.65809880 -0.40421890 -1.74867481 -0.22046955 +C 11.23265780 8.75337460 8.61992020 -2.41246254 -0.52484470 0.44307424 +C 8.36208680 11.87463060 8.63997800 -1.25241197 0.07082040 0.09413528 +C 7.37255300 9.10631500 8.66385120 2.14895860 -0.69928201 3.74793202 +C 13.09143560 10.40369360 8.58837740 0.71351739 -0.49046117 2.12940926 +C 10.64456740 9.88193000 13.07454100 -1.47423144 -1.47663269 1.85140969 +C 9.33553080 10.10436700 12.23477200 1.66519500 1.61531099 1.54724059 +C 11.94481200 9.92296240 12.33624820 -3.02843877 -1.16125863 -3.28231607 +H 10.96714040 12.12122180 8.57965940 -0.24261344 -0.77063770 -0.14290233 +H 9.48760900 7.33679260 8.66559140 0.75801698 1.57487073 -0.00016510 +H 11.88967900 7.92508740 8.61033900 1.13667087 -0.69900283 0.00279064 +H 8.79399320 12.85573800 8.65702140 0.83566291 0.71081620 0.02614509 +H 7.67891600 11.91940560 7.78327220 -0.09973635 -0.31587315 -0.33287491 +H 7.66612360 11.88270560 9.50793020 0.33418229 -0.45199796 -0.02451307 +H 6.93154580 9.52193660 9.63061960 0.35761121 -0.38766885 -0.81909425 +H 6.87222720 9.55774580 7.90573960 -1.66362816 1.35712461 -2.63914408 +H 7.20256160 8.02489920 8.68451840 -0.01748934 -0.07132863 -0.16121592 +H 13.33630780 11.25336800 7.94336980 -0.03962179 0.09933063 -0.01945082 +H 13.39254180 10.66850880 9.68984560 -0.13801435 -0.16369113 -1.66916503 +H 13.75121820 9.51844420 8.31586240 -0.79455970 0.81310418 0.13749174 +H 10.60292240 10.62834180 13.90012540 0.19987719 -0.12822339 -0.14795118 +H 10.56109000 8.85730700 13.60716160 -0.03660574 1.12114976 -0.52779837 +H 9.30047220 9.38292400 11.48491180 -0.09349991 -1.32234380 -1.73877347 +H 9.48617140 11.09561560 11.79929920 -0.15812825 0.20563907 -0.55465584 +H 11.89708600 9.14464160 11.48291400 0.28653997 0.87682895 1.05744712 +H 12.00582700 10.86325400 11.84703220 0.39000566 1.27290104 -0.72099440 +H 12.77113860 9.77178800 12.89995860 2.73561524 -0.60276360 2.02557670 +H 8.04750260 10.73193480 13.71516380 0.19175306 0.85524140 0.30255245 +H 7.97494200 9.18831140 13.41026960 -0.17056968 0.56109111 -0.64267326 +N 8.06469700 10.11346720 12.91654540 -0.51592954 -1.79982182 0.82917504 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=1.0 energy=-194.18981865 stress="0.0005285341260173756 -7.162589224569967e-05 -4.254300001329791e-06 -7.162589224569967e-05 0.0005970097288789499 0.00034503234089383616 -4.254300001329791e-06 0.00034503234089383616 -0.00030771095620770654" free_energy=-194.18981865 pbc="T T T" +C 9.27769900 10.84200960 8.56255740 0.63982180 -0.98676670 0.25190071 +C 8.83920320 9.50185560 8.63296660 -0.32904182 -1.57545653 -0.36427790 +C 11.63608580 10.02547720 8.70987260 -0.37448768 -0.17415539 0.33599047 +C 10.67268520 11.05377840 8.65491780 -0.08000687 1.42990982 -0.73771960 +C 9.77652340 8.41438320 8.74627180 0.61712921 3.30716304 -0.64976909 +C 11.15030540 8.68490660 8.72505440 -0.13648896 1.05533707 0.63287039 +C 8.28425780 11.97372700 8.44575100 0.53900184 -0.48129092 1.76268930 +C 7.34808360 9.12603340 8.55499420 2.22438135 0.60793089 3.58647010 +C 13.11230460 10.35166260 8.88391180 -0.97811341 1.70722719 -1.07765117 +C 9.45728560 10.26357460 13.12070380 -1.14918297 1.88857616 -2.96889916 +C 10.53652300 9.64364820 12.28242680 0.74223417 -0.30287642 0.75366070 +C 8.17486920 10.60326400 12.22518460 1.13353755 -2.71569191 1.12655210 +H 10.95909280 12.15654540 8.54674320 0.13043816 -1.36982762 0.33270231 +H 9.48820920 7.41093420 8.74134380 -0.86905374 -1.62134134 0.13047137 +H 11.84059840 7.86796920 8.88988040 0.35692431 -0.25515858 -0.19367053 +H 8.82169860 12.94234800 8.53629020 -0.49432706 -0.25058170 -0.30873027 +H 7.69846200 11.84838780 7.55229700 -0.38336334 0.34360185 -0.72620768 +H 7.57431100 11.86139060 9.31971820 0.36833708 0.38424997 -0.66437360 +H 6.86558380 9.59684960 9.45743240 -0.02849650 -0.42589036 -0.54462094 +H 6.86770560 9.47560300 7.73142720 -1.46578524 1.22352386 -2.77349988 +H 7.24363340 8.06611760 8.61431580 -0.21281177 -1.02137977 0.10417809 +H 13.39357980 11.29311500 8.31127360 -0.30301749 -0.89581147 0.27261195 +H 13.35075820 10.60795100 9.90204560 0.07242002 -0.09263231 0.91095588 +H 13.74349540 9.55949380 8.55990380 0.69862128 -0.91432606 -0.32143808 +H 9.17722020 9.64968160 13.88750240 -0.85334580 -2.00090544 2.29771896 +H 9.76039820 11.19121760 13.57015100 0.61074995 0.81265630 0.34958296 +H 10.80722700 10.26329820 11.45264040 0.08195722 0.75350619 -0.80358555 +H 10.21601000 8.72353740 11.84328220 -0.70965451 -0.92309465 -0.50994182 +H 8.48406880 11.19818840 11.40561640 0.13608490 1.04387962 -0.92808232 +H 7.84682960 9.61236860 11.79517280 -0.06333323 0.76323587 0.23111037 +H 7.37616060 11.01411000 12.82522740 -0.39825644 0.39604465 0.11206562 +H 11.64721100 8.67518880 13.74244740 -0.10720987 -0.01054672 0.11215869 +H 12.16602680 10.23655780 13.38588200 -0.50656438 -1.96244424 -0.67242567 +N 11.79710580 9.30525000 12.95095260 1.09090223 2.26333568 0.94120326 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=1.0 energy=-194.03596579 stress="0.0007277279264116447 -0.0004704115078296866 0.00017861045173478546 -0.0004704115078296866 -0.00031441838150681877 0.0003141141266614593 0.00017861045173478546 0.0003141141266614593 0.0007407230667286992" free_energy=-194.03596579 pbc="T T T" +C 9.23645060 10.78174500 8.59955620 3.30281529 0.83278789 0.01450981 +C 8.88179320 9.46138120 8.64496580 -2.92611548 -1.96741418 -0.05611881 +C 11.63409280 9.97162860 8.67901220 -0.64938554 5.36704356 -0.45960810 +C 10.64330000 11.04282140 8.59517480 -0.52710863 -0.96668886 0.19566223 +C 9.78714900 8.42218040 8.70512480 1.78590322 0.01910044 0.32252397 +C 11.19384660 8.73595940 8.75424560 -1.06260983 -5.72023475 0.23083016 +C 8.25551120 11.86831140 8.52691440 -0.46508503 0.28668202 -0.83107633 +C 7.36702260 9.12089380 8.63671860 1.22722321 -2.25054795 2.14038264 +C 13.04721880 10.39498720 8.73348720 2.54082348 -3.36765522 0.39824015 +C 10.46259220 9.37175140 12.57250680 -1.21855542 -0.94973213 -1.12656736 +C 9.61487820 10.59662020 12.78920860 -2.00636370 0.38589571 -1.18674802 +C 9.96850580 8.16414600 13.37067640 -1.50396465 2.03861867 1.52911348 +H 10.95730360 12.09176500 8.57257620 0.20175998 -0.09624420 -0.08138366 +H 9.45923880 7.36696540 8.76732660 0.10454743 0.53063793 -0.07062321 +H 11.93975360 7.83659740 8.86125720 -1.21753278 1.58688725 -0.25201706 +H 8.75122380 12.82132180 8.48450240 0.43470134 0.74989760 -0.28287203 +H 7.64226420 11.74740320 7.60150660 -0.03328760 0.20546031 0.56736836 +H 7.63599000 11.94881200 9.41012700 -0.66307068 -0.29501853 0.37160106 +H 6.85550240 9.51355980 9.56071900 0.28079597 -0.09373451 -0.73990616 +H 6.85885000 9.42886000 7.76566300 -0.73741804 0.69326067 -1.23031911 +H 7.26179140 7.96700320 8.69172440 0.04919161 1.54605320 -0.08232899 +H 13.38502080 11.18190820 8.09113340 -0.15447826 0.85117702 -0.47699706 +H 13.37833100 10.57528420 9.77350740 -0.14913239 0.34033817 -0.10006232 +H 13.74968560 9.45569260 8.44209820 -1.35742430 1.75592723 0.43231965 +H 10.40381480 9.11923840 11.47501180 0.24088685 0.15553637 0.62703215 +H 11.48458400 9.58716860 12.80752180 1.06633808 0.22082265 0.20339604 +H 9.61058540 10.89863220 13.83722160 -0.22005547 -0.08666230 0.44720311 +H 8.51425400 10.42192820 12.44088860 1.39358889 -0.24224190 0.88948188 +H 10.05325860 8.39626680 14.49974680 -0.27495494 -0.45103257 -1.35698783 +H 8.89725960 7.93576460 13.11447820 0.61913531 0.20142000 0.32575821 +H 10.52742700 7.31415440 13.15974960 1.24476256 -1.85094561 -0.33981205 +H 10.03384600 11.61057040 11.00428100 0.06972757 -0.03613884 0.92273480 +H 10.89916020 12.07957660 12.35022400 0.42306036 0.31831308 -0.18542101 +N 9.97892220 11.78851440 12.03521280 0.18128162 0.28843177 -0.75930856 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=1.0 energy=-194.19545062 stress="4.1774738896502066e-05 0.00013662105485642598 0.00015147598388922891 0.00013662105485642598 0.0003554692239333917 -0.00041947935157387114 0.00015147598388922891 -0.00041947935157387114 0.00033069349728461595" free_energy=-194.19545062 pbc="T T T" +C 9.26424780 10.82606760 8.57380560 -0.54263241 -2.33609630 0.46833825 +C 8.84547600 9.44045860 8.62952140 -1.38824810 1.82475528 -0.12675943 +C 11.59566820 10.03875580 8.53989420 0.75988577 -2.77723576 0.48785090 +C 10.63639640 11.00613160 8.58296100 0.40026131 2.89352582 -0.49328236 +C 9.78344960 8.40619260 8.65809640 -0.67054441 0.86917315 -0.39441969 +C 11.12025500 8.67784440 8.57050600 2.20311067 1.25343844 0.24951689 +C 8.25314940 11.95099860 8.58418280 0.15203956 -0.59935115 -0.52641298 +C 7.32048860 9.17537340 8.64571360 2.91945817 -1.88706517 -1.36410946 +C 13.10160100 10.30927960 8.63254020 -1.50189625 3.42901446 1.02800404 +C 9.65934620 10.07256900 13.41017740 0.95030434 -1.22863651 3.16930369 +C 10.46843060 9.90418440 12.15629100 -0.35436735 0.68473377 0.15918203 +C 8.16948340 10.05938460 13.28483240 -0.33048583 -0.22346730 -1.40907502 +H 11.02248620 12.05247600 8.54533000 -0.29408427 -0.32125562 0.12395467 +H 9.42613440 7.40546860 8.66781320 -0.31103650 -1.07414673 0.11694361 +H 11.90704560 7.90599740 8.62088920 -0.46662195 -0.04341107 -0.12360013 +H 8.83186720 12.89282060 8.52249740 -0.53339254 -0.00111953 0.22187817 +H 7.62466380 11.84504900 7.64330900 0.27863888 0.31234728 0.98538608 +H 7.60259120 11.87307720 9.50606540 0.43021594 0.36071111 -0.84344083 +H 6.88489580 9.52664820 9.51100420 -1.24512243 1.06738150 2.06145338 +H 6.83490780 9.52692660 7.75981340 -0.47797346 0.63704843 -0.70073832 +H 7.22061200 8.08891020 8.62540220 -0.32900401 -0.35313518 0.11088992 +H 13.33982420 11.30849920 8.07889860 -0.11238134 -1.61762531 0.65910482 +H 13.39871420 10.49141380 9.72099440 -0.42646959 -0.20067013 -0.97283682 +H 13.67765340 9.50886160 8.29577420 1.10813124 -1.44444501 -0.93013407 +H 9.92681260 9.19101760 14.17590060 -0.23582559 1.42063054 -1.34160582 +H 9.97667780 10.98317260 13.98660660 -0.02330902 -0.28336074 -0.45377275 +H 10.14209000 10.66411380 11.45300200 0.15941454 0.64187045 -0.44396844 +H 10.19848840 9.01405600 11.66679840 -0.63987633 -1.69071448 -0.75051023 +H 7.80355360 10.82902260 12.59930440 -0.08015135 0.45512945 -0.03357116 +H 7.82218340 9.13310760 12.82568080 -0.02707658 -0.49559679 -0.16742381 +H 7.64122500 10.12989160 14.21079980 -0.33057152 0.28734218 0.97265506 +H 12.18977120 9.08473940 12.86546460 0.03675546 0.68517144 -0.09422448 +H 12.18933440 10.78555680 12.69131280 0.32919856 -0.54483112 0.14788201 +N 11.90089720 9.88662820 12.27657700 0.59365641 0.29989061 0.20754230 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=1.0 energy=-193.783615 stress="0.00033889459061566153 -1.3806580193983069e-05 6.724525161664374e-05 -1.3806580193983069e-05 0.00031232847459110796 5.149391704318147e-05 6.724525161664374e-05 5.149391704318147e-05 0.00021387650122425256" free_energy=-193.783615 pbc="T T T" +C 9.34612920 10.68763420 8.16660620 -1.94929981 0.53037759 0.86265407 +C 8.90280920 9.35148980 8.27466400 -1.92670474 0.06368501 0.68878285 +C 11.61449340 9.89057580 8.19887900 1.92635068 3.55473809 0.20305214 +C 10.69444600 10.91823600 8.19358700 -0.48895248 1.41300223 -0.86327541 +C 9.80336140 8.29963740 8.33219280 0.74191773 1.41472573 -0.06981143 +C 11.16236260 8.65828500 8.30655680 0.70061034 -5.85952528 -0.17054275 +C 8.29381760 11.86425320 8.20856740 1.49233158 -0.69598644 -2.14999413 +C 7.40746320 9.10799960 8.49078460 -0.14706947 -2.96762427 -1.98168934 +C 13.05891540 10.30071200 8.28176120 1.70859155 -1.70169852 -1.59237682 +C 10.53654980 10.58545040 13.02837500 -0.58593905 -0.04423382 0.64955211 +C 9.45442500 9.51783240 13.40546040 3.68579239 -0.25410899 2.10680042 +C 10.50209280 10.78615000 11.55527100 0.57958901 1.23553009 -2.50225594 +H 11.01315640 11.95413260 8.10362520 0.30186314 0.20112355 0.13879865 +H 9.48989780 7.27714340 8.42066040 -0.18971058 -0.53358924 0.07405261 +H 11.94101520 7.79390780 8.31258640 -1.16821212 1.24731186 0.09110781 +H 8.88424800 12.80451280 8.04358780 -0.60833688 -0.40669931 0.24269406 +H 7.60170120 11.73442800 7.30584940 0.55225910 0.26094274 1.09053301 +H 7.70690600 11.92520340 9.11978460 -0.13555402 -0.09446532 0.33699646 +H 6.95105560 9.51959720 9.37141840 -0.02079188 0.51161307 0.75155289 +H 6.78981120 9.42967560 7.60456120 0.42481332 0.02881740 0.57746777 +H 7.21204840 7.93392380 8.52496220 0.35663608 2.07424273 0.09573861 +H 13.41851020 11.16095260 7.66518920 -0.70168696 -0.33072631 0.22049422 +H 13.38783360 10.47066920 9.27919320 0.01855783 0.52802482 1.38628166 +H 13.76153200 9.43707800 7.99713000 -0.88326929 0.75388014 0.00165164 +H 10.31885900 11.56273500 13.55813760 0.05526179 -0.75335824 -0.30466953 +H 11.55195400 10.27260800 13.37136920 -0.44214841 -0.03012104 -0.08757163 +H 9.78468440 8.54635500 12.94903420 -0.57303128 0.52122978 0.18542389 +H 8.53911640 9.84738640 13.04431820 -2.09853522 0.39610574 -0.84070436 +H 10.73941320 9.86815180 10.92964000 -0.15097987 0.72839075 0.73055922 +H 9.51271160 11.17212880 11.15576380 0.61682238 -0.44727494 0.55514534 +H 11.23199440 11.60781960 11.22376220 -0.59859565 -0.97946184 0.27389393 +H 9.12987440 10.12401460 15.34443460 -1.24822801 3.55183926 1.74528319 +H 10.22319080 9.02280540 15.29397060 0.96471809 -0.48095983 0.10337858 +N 9.37224460 9.33862000 14.87932800 -0.20906930 -3.43574719 -2.54900379 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=1.0 energy=-193.85926961 stress="5.235811639675126e-05 -9.547157161962754e-05 -0.0002637916722246057 -9.547157161962754e-05 -3.485095168354113e-05 -0.00041575302082949984 -0.0002637916722246057 -0.00041575302082949984 0.00029489575859875135" free_energy=-193.85926961 pbc="T T T" +C 9.24863140 10.83582060 8.74430440 0.71093255 -2.97727381 -0.54504791 +C 8.78635440 9.43897440 8.62885220 3.69857700 1.29697988 -0.76881752 +C 11.66009500 10.03227340 8.55519480 -2.39222442 2.83058404 0.90735739 +C 10.61461060 11.07303600 8.69559020 1.80769436 -1.12774745 -0.14873089 +C 9.77812300 8.46942140 8.42363620 -0.73201228 0.44132920 0.55592751 +C 11.13927160 8.79020280 8.43045700 0.32794168 -1.95399480 -0.08954644 +C 8.27883480 11.89838280 8.83622660 -0.14905720 2.51729015 -1.90594256 +C 7.41422620 9.09336820 8.53280640 -2.48533569 1.99378303 2.42854933 +C 13.11623640 10.38210900 8.65839440 -1.47062889 0.98658551 -3.22831158 +C 9.89008860 9.20307560 12.43829620 -2.09325995 -1.61814655 0.99981678 +C 10.13911480 10.62041240 12.78794320 1.59811574 3.05848704 0.09389583 +C 11.13448900 8.33423480 12.18255080 -1.26441115 2.71543539 -3.31591140 +H 11.01324240 12.07957460 8.75239840 -0.20937550 0.53125196 0.09605305 +H 9.43974260 7.42630620 8.34775420 0.28386273 0.12114155 -0.12359690 +H 11.83609100 7.96351140 8.38288300 0.29860700 -0.47560454 -0.17721676 +H 8.80044440 12.88061100 8.90960800 -0.21274904 -0.28654141 0.04221289 +H 7.59841860 12.01753980 7.92836020 0.56861131 -0.39517075 0.74969952 +H 7.65650360 11.82867820 9.67765640 -1.24320543 -0.23500573 1.49414374 +H 6.90474600 9.45830440 9.49798380 0.20595043 -0.20326736 -0.89178567 +H 6.88751640 9.63000320 7.75726280 -0.37222559 0.14154886 -0.66440618 +H 7.19262460 8.07593600 8.54410320 -0.21132995 -2.09693248 -0.45670834 +H 13.27492240 11.31373520 7.99278400 0.21330308 -1.22070838 0.92637961 +H 13.44510000 10.56827040 9.61997820 0.58590976 0.66856329 2.38266834 +H 13.67108940 9.54388480 8.29002860 0.78149452 -0.55527108 -0.53829441 +H 9.32291520 8.72722340 13.31861980 0.49734951 0.43948774 -0.70169403 +H 9.11268620 9.17162040 11.62070040 0.79735910 -0.16887633 0.17690194 +H 10.62448440 11.17994920 11.90186040 -0.59817259 -0.75567285 0.79274610 +H 10.94584960 10.73101000 13.57977000 -0.67871715 -0.33382984 -0.43490331 +H 11.65086140 8.82461420 11.27883060 -0.19399445 -0.78198914 1.08953969 +H 11.74954980 8.33691860 13.00786320 1.67214247 -0.09152491 2.02063573 +H 10.84250280 7.36122620 11.89023440 -0.25659373 -1.37371655 -0.28690632 +H 8.52874360 11.12350320 14.03967520 0.22428187 0.14261035 -0.32477616 +H 8.34735480 11.56632960 12.48842720 -0.87127735 0.11000674 -0.82696615 +N 9.01882760 11.54612080 13.22871920 1.16243725 -1.34381077 0.67303506 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2,4-trimethylbenzene perturbation=1.0 energy=-178.90367232 stress="0.000721835398785517 2.3293430646469713e-05 -3.110767524189303e-05 2.3293430646469713e-05 0.00028264252150545427 -0.000332646521663687 -3.110767524189303e-05 -0.000332646521663687 0.0002163073318514373" free_energy=-178.90367232 pbc="T T T" +C 10.27652760 9.41648220 12.54737080 1.77992069 2.04346922 3.82877001 +C 11.55162500 10.22518240 12.24226880 0.38415101 -0.50076355 -1.29561533 +C 9.19892940 9.33993180 8.60210180 2.99124895 -1.57815441 -2.86631420 +C 10.31650020 10.04130660 8.03533700 0.01325488 -1.37151832 -1.73812378 +C 8.56150520 11.34250660 9.87900200 2.93014655 0.02422021 -1.70222477 +C 8.44971320 10.00104320 9.47350140 -4.22450804 0.52559662 2.92607015 +C 10.48904840 11.38294160 8.32733920 0.96519727 -0.04069016 0.81927657 +C 9.71357220 12.00200660 9.30857860 -1.68469858 0.92810915 0.55334462 +C 8.93222560 7.89035360 8.13931020 1.99374466 0.75400620 1.14084543 +C 11.23281360 9.31958500 6.97790160 -0.57170405 2.06524232 0.81443275 +C 7.69233060 12.00993480 10.84629540 -0.18561007 0.28909833 1.59821324 +H 9.43090420 10.10111340 12.55228800 -0.65582966 0.26199814 -0.34194633 +H 10.38410920 9.09452180 13.64445340 -0.20258967 0.09783097 -1.04778551 +H 11.64721700 11.15404300 12.83171540 0.15868463 -0.41803857 0.32262535 +H 11.45739140 10.58024100 11.17852340 0.14613955 -0.16789817 0.31021219 +H 9.88663100 8.58790060 10.92833920 -0.43488093 0.19440431 -1.49486511 +H 12.53452300 8.51926060 12.03369120 -0.22259402 -0.22531483 -0.14922961 +H 7.54635400 9.44889360 9.88639620 0.77489331 0.45303800 -0.28663071 +H 11.39389400 11.87653520 7.93808880 -0.40040277 0.10597706 -0.04356245 +H 9.88269300 13.08196160 9.57410040 -0.00774934 -0.89810317 -0.22530734 +H 8.13615000 7.47439800 8.72494700 -0.76283652 -0.45920625 0.19872759 +H 8.74824560 7.86331960 7.07490420 -0.30460512 -0.10776671 -0.52287574 +H 9.87056060 7.26351760 8.32874340 -1.00058599 0.55100682 -0.21832526 +H 11.65892600 8.45073880 7.42360140 0.65233178 -0.93025966 0.43665471 +H 10.70727000 8.99427940 6.08732080 -0.54656898 -0.11811381 -0.32800291 +H 12.03558520 10.00311620 6.62039520 -0.23764776 -0.28069801 0.33568561 +H 6.70384960 11.55520560 10.94737500 -0.12108037 -0.35902811 -0.00400503 +H 8.16574280 11.99584840 11.88251240 -0.47384365 0.12582664 -0.84534144 +H 7.49537400 13.05108820 10.58125080 0.19060740 0.30149871 -0.01703479 +O 10.17297100 8.31235460 11.79100100 -0.10023679 -2.46263456 -0.52671284 +O 12.77080300 9.40159820 12.35955420 -0.84234837 1.19686555 0.36904494 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2,4-trimethylbenzene perturbation=1.0 energy=-178.76550037 stress="0.00037613695779625746 2.0597897617256256e-05 9.125726096726727e-05 2.0597897617256256e-05 0.00031197161630683556 1.653920651193165e-05 9.125726096726727e-05 1.653920651193165e-05 0.0006444486060996453" free_energy=-178.76550037 pbc="T T T" +C 10.00930260 9.85459460 12.75286020 2.49744477 -2.61849986 2.88239844 +C 11.47047780 10.40767440 12.64082200 -2.82291217 0.88153626 -1.56732000 +C 9.93468860 11.17932760 8.97288780 -1.62258790 -0.66057555 -0.49860696 +C 8.57096240 11.12025500 8.56646540 -0.01864381 -0.57849475 -0.32766301 +C 10.12852220 8.75823160 8.64805400 -0.20868506 -2.62034621 0.30792860 +C 10.64210560 9.96850100 9.04108600 1.97496692 1.07416024 -0.00163089 +C 8.01518320 9.86257980 8.25133840 -1.01396186 0.23077554 -0.59731070 +C 8.77538260 8.69938280 8.28601660 -0.59774526 -0.76782140 -0.25169657 +C 10.50037140 12.50282700 9.26070560 2.78351210 0.34534482 1.51369665 +C 7.72707060 12.35172620 8.38364300 0.66846971 -0.19438194 2.52974191 +C 10.96466080 7.41404240 8.76827120 -2.39103149 2.34809491 -0.28281844 +H 9.31231780 10.59465640 12.51475520 -1.58726900 1.19577018 -0.73742539 +H 9.87254160 9.48060500 13.83743100 -0.02976740 0.91155069 -1.10258415 +H 11.57611780 11.20189160 13.35119140 0.04766853 1.08331679 0.47182356 +H 11.52650020 10.80087640 11.58421160 0.28778709 0.09287432 0.43011735 +H 9.82980720 8.85430260 11.08711480 0.09406995 -0.59410661 0.86801492 +H 12.09155300 8.58120640 12.52248440 0.71106664 2.17055580 0.94598009 +H 11.74175880 9.99272300 9.28416180 -0.89314224 0.15046285 -0.00769218 +H 6.94102300 9.79521720 7.86696860 1.26046061 0.17413654 0.61403088 +H 8.26425420 7.73344120 8.01726960 0.66149377 0.73378126 0.21102488 +H 11.61776380 12.35773840 9.59937160 -1.67677863 0.39115806 -0.58432919 +H 10.52371060 13.18183100 8.39048360 -0.19096816 -0.03050658 0.16527272 +H 10.01049220 12.99954380 10.13835800 0.07821930 -0.09930092 -0.63174158 +H 7.64104360 12.89320840 9.38116880 -0.01379174 -0.32315672 -0.86505765 +H 8.16342980 13.03918780 7.70688800 0.57929616 0.95117079 -0.96811849 +H 6.74684060 12.09759280 8.06666220 -1.15938129 -0.26049521 -0.41882246 +H 11.97281700 7.65334760 8.72463940 2.29598111 0.37616825 -0.34179661 +H 10.79506220 6.99072580 9.73016200 -0.36947327 -0.64974569 1.04350633 +H 10.67470420 6.73454940 7.99365060 -0.15200952 -0.62067298 -0.59811327 +O 9.91065320 8.59047800 12.05559960 -0.27683656 1.10860960 -1.67059950 +O 12.41490720 9.49527740 12.92707060 1.08454871 -4.20136249 -0.53020930 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2,4-trimethylbenzene perturbation=1.0 energy=-179.07463683 stress="0.000880494685595652 3.703629751529576e-05 -5.10260160700505e-05 3.703629751529576e-05 0.0005221087732401894 0.00039451599891926226 -5.10260160700505e-05 0.00039451599891926226 4.6204824760853234e-05" free_energy=-179.07463683 pbc="T T T" +C 10.36365820 9.78821700 12.62925340 -0.65210600 0.30237615 0.93102174 +C 11.58082860 10.55310760 12.17608080 0.15780101 1.52227836 -0.20063984 +C 8.41989860 10.38816700 9.26020680 -0.76946013 0.14846575 0.42029544 +C 8.89923820 9.08656400 9.28512560 2.11591965 -0.43053239 -1.14466231 +C 10.44622880 11.19594020 8.05938000 -1.40013372 -1.61681659 0.56393462 +C 9.15892240 11.41367820 8.68128140 2.00743807 0.76320360 -1.32749704 +C 10.21343100 8.85508640 8.70347620 -2.55826332 -1.76386246 0.83576729 +C 10.89142940 9.82143320 8.06424160 1.98914841 3.22728535 -0.82609534 +C 7.06542080 10.65577780 9.86003180 -0.75242375 1.31770769 -0.57709458 +C 8.09412000 7.96510420 9.82466640 0.84088488 -1.37260298 -0.42686447 +C 11.21556120 12.28989900 7.37435140 1.25028034 -0.36022662 2.77591674 +H 9.41824820 10.33434000 12.28120920 0.80020230 -0.68112104 0.28734217 +H 10.37122100 9.74256400 13.75940820 -0.19229422 -0.06055617 -0.88038265 +H 11.61900700 11.61447820 12.55844000 -0.52990437 -0.64082234 -0.31491788 +H 11.58101760 10.60156040 11.06495300 -0.02639295 0.04639687 -0.01142242 +H 10.40639980 8.47099380 11.25348220 -0.15744209 0.00332612 -3.50636690 +H 12.68856720 9.05004560 12.50754560 0.23620583 -0.34473492 0.06864924 +H 8.77465580 12.44778180 8.59842460 -0.13368178 -0.40441205 0.30227504 +H 10.57492220 7.81993500 8.61290040 -0.07474167 0.11248800 0.28620398 +H 11.90016680 9.63805240 7.61186160 -0.78337774 -0.11533418 0.22287949 +H 6.83899460 11.76195880 9.77551960 -0.05750355 -0.91708578 -0.20125576 +H 6.23112780 10.05939140 9.38014580 0.69714934 0.51788215 0.39521618 +H 7.03245660 10.49319180 10.93855000 0.05806088 -0.44579482 0.31487722 +H 7.83789900 8.16655440 10.84539160 -0.24839370 -0.03939635 1.05544331 +H 7.14205680 7.80232220 9.30348620 -0.03995796 0.03875385 -0.24473779 +H 8.69309500 6.99867560 9.78209180 -0.69176306 0.86782053 0.10841378 +H 10.56122720 12.97730500 6.94814120 -1.26262490 1.43766716 -1.08591385 +H 11.82199040 12.87984020 8.15224460 -0.60831277 -0.58818647 -0.74025934 +H 11.94040280 11.93907180 6.66655780 0.40556982 -0.42708010 -0.67409948 +O 10.43820040 8.41750560 12.17032080 0.01580759 0.41835407 3.44973151 +O 12.78832980 10.00654220 12.65290120 0.36430955 -0.51544039 0.14424190 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2,4-trimethylbenzene perturbation=1.0 energy=-178.66375587 stress="0.00038158009052381253 -0.00027505722170627746 0.0003379584890769616 -0.00027505722170627746 0.000274504710835436 0.00021399267443361264 0.0003379584890769616 0.00021399267443361264 0.0006128750084430143" free_energy=-178.66375587 pbc="T T T" +C 10.00168100 9.59041300 13.64214720 -1.64942115 0.33854719 -2.49909116 +C 11.45127680 9.91410780 13.52814380 0.42921181 -1.69806663 1.31980548 +C 10.01021340 10.98105160 9.01115120 0.11570434 0.68705785 0.22758448 +C 10.50807260 9.68087660 8.79457780 -0.05325722 -0.66053285 0.00163880 +C 8.19365600 10.64376960 7.32053880 2.55054124 1.07692532 1.62717367 +C 8.92345740 11.45004840 8.28871320 -1.11394815 -0.60537060 -0.79465950 +C 9.85784780 8.85730620 7.88972800 -3.04774482 4.18729377 -0.91739668 +C 8.70877260 9.39131420 7.13426540 0.53606949 -3.30707660 -0.54517497 +C 10.68406620 11.88346360 10.02902340 -2.19746989 0.34660498 0.48601302 +C 11.69328080 9.15414780 9.54482160 -0.12821920 -0.82651983 -0.39401567 +C 7.12052440 11.20005320 6.51340700 -2.94352613 0.86883701 2.79447166 +H 9.31073980 10.50453980 13.47195460 0.94324280 -1.04197642 0.38292521 +H 9.76272520 9.10093260 14.56240640 -0.19620682 -0.29453290 0.89446296 +H 11.74724300 10.54732040 14.34771820 0.22035441 0.66651355 0.51942160 +H 11.68325840 10.39373320 12.60766540 0.35338830 0.54363907 -1.22282770 +H 9.58136640 8.99779260 11.71634680 0.06536698 -0.36677029 0.96026728 +H 11.78071420 8.01196380 13.19297400 0.04010098 0.03924876 0.00940907 +H 8.54923340 12.45907200 8.47757220 0.06495602 0.10172512 0.02970300 +H 10.15330600 7.90740600 7.70178200 1.03634782 -3.04490938 -0.53632114 +H 8.16788140 8.67972820 6.36539780 1.09274951 1.19712480 1.37458066 +H 10.27843620 12.93376020 9.95445140 0.28389951 -0.82204703 0.16203568 +H 10.49534020 11.50489020 11.07495400 0.17746982 0.35498115 -0.64796375 +H 11.72580680 11.92421360 9.87623440 1.64626655 0.05376353 -0.13156985 +H 12.56921660 9.74489880 9.37645580 0.84044768 0.83476204 -0.10717618 +H 11.54500860 9.12721260 10.62279620 -0.05898666 -0.13172317 0.37526893 +H 11.98964940 8.14675460 9.18627420 -0.34409996 0.15249761 0.25535413 +H 6.43321220 11.89543900 7.18286760 1.20483232 -0.96493792 -1.17090672 +H 7.39264560 11.75260900 5.67625680 0.87811797 1.23953046 -1.69224237 +H 6.44552620 10.43147080 6.18814680 -0.50914089 -0.74346097 -0.40713261 +O 9.64827500 8.54769500 12.60529520 0.17962782 1.18454797 0.03241152 +O 12.24325760 8.69524460 13.72200420 -0.41667450 0.63432440 -0.38604882 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2,4-trimethylbenzene perturbation=1.0 energy=-179.0246044 stress="-0.00011212607128813249 0.00040229653936540576 0.00043385706106041817 0.00040229653936540576 0.0009709609039378139 -9.252179071617123e-05 0.00043385706106041817 -9.252179071617123e-05 0.0007580357522590558" free_energy=-179.0246044 pbc="T T T" +C 9.87042220 9.55445760 12.58672860 1.07975936 -0.82462613 1.13036604 +C 11.23850380 10.30412080 12.51274420 -2.23598702 -0.36637314 -0.12532768 +C 8.73502140 10.93014340 8.97614920 -0.48491398 -2.73893877 -0.68780401 +C 8.58843820 9.50311160 8.62268240 -1.80031493 2.61690875 0.88747384 +C 11.16807720 10.67774740 8.75563720 -1.11886003 -1.20158953 -0.47998115 +C 10.01637120 11.45324520 8.98697020 0.34289745 0.73612776 0.56273978 +C 9.71849360 8.76250340 8.39797060 -1.44378702 -2.72958208 -1.06054628 +C 10.96502280 9.27382420 8.44098020 1.66858858 3.56001932 0.82240439 +C 7.51667480 11.73879440 9.27440680 -0.29207022 -0.03994225 -1.52475145 +C 7.17465500 8.91936300 8.56251000 1.34819538 0.21468384 -3.18611992 +C 12.51565980 11.27934580 8.87839400 1.91109070 -0.58662600 0.93388206 +H 9.06556080 10.25938620 12.38932900 -0.52003961 0.20432265 0.07878156 +H 9.81780120 9.08315160 13.61232640 -0.31072656 0.55219710 -0.66454594 +H 11.29675220 11.02104780 13.31722160 -0.15966482 0.68591607 0.47146057 +H 11.23623320 10.82822080 11.56062500 0.32262909 0.42230417 -0.67528040 +H 9.80330800 8.83039980 10.75652060 -0.02702880 -1.11144745 1.56741872 +H 12.08680460 8.59521600 12.21162980 0.03360828 0.65004099 0.29322719 +H 10.10293440 12.52475880 9.28974640 0.21678039 -0.56354029 -0.30548689 +H 9.54223340 7.68926140 8.07705700 0.39416915 0.93296435 0.46571986 +H 11.85711760 8.72662100 8.29087900 0.84627763 -0.99060125 -0.31416690 +H 7.84249740 12.74442620 9.51284700 -0.23689349 0.52613260 0.31679826 +H 6.84778480 11.79110460 8.35003100 0.60636006 0.03589097 0.84062003 +H 6.89242580 11.29992220 10.05196800 -0.06883484 0.00709547 0.39126432 +H 6.65608380 9.02383940 9.45093000 -1.13468346 0.05168253 2.19041631 +H 6.52935060 9.40992280 7.76718700 0.64868628 -0.04202164 0.61593891 +H 7.20767240 7.87807700 8.22103920 0.04405506 -0.23008868 0.35989363 +H 12.55536500 12.37710640 8.77093780 -0.29708367 -0.14678975 0.28532311 +H 12.98573020 10.97399240 9.90860680 -0.62486422 0.64775022 -1.46158313 +H 13.24516480 10.90660520 8.11270700 -0.47492646 -0.04887293 0.36545949 +O 9.81510060 8.41048880 11.69887300 0.19498245 1.60603150 -1.78221423 +O 12.28456820 9.44229400 12.69267960 1.57259928 -1.82902844 -0.31138007 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2,4-trimethylbenzene perturbation=1.0 energy=-179.13201626 stress="0.0005532007822941764 -0.00019938422259619084 0.00022226727401763373 -0.00019938422259619084 0.00013275843451878187 0.00017643110399330077 0.00022226727401763373 0.00017643110399330077 0.0007429153219110562" free_energy=-179.13201626 pbc="T T T" +C 10.20379680 10.13961980 13.20415000 -1.22955045 0.87370415 0.17454401 +C 11.43475200 10.61816120 12.46833680 0.56671532 -0.66805986 0.73738498 +C 9.88650760 10.78808220 7.81064900 -0.14243141 -1.22116924 0.55230636 +C 8.60827060 11.01329100 8.32107720 -1.45333040 0.68373182 -0.20302323 +C 10.12705980 8.79986300 9.22130980 -2.79774235 -0.48825738 1.97469933 +C 10.60834580 9.65012960 8.28694000 1.27151150 1.79474881 -1.88460450 +C 8.04404700 10.11410040 9.23197960 1.60693824 -0.58275234 0.67910684 +C 8.79025080 9.04415720 9.74904060 1.50374152 0.89685947 -2.07689720 +C 10.41008020 11.67236820 6.76349320 1.08590946 -0.48283412 -1.81293335 +C 7.73412040 12.19561940 7.84756960 1.69249265 -0.58498110 -2.10908874 +C 10.89351420 7.65510480 9.74364540 1.86833356 -1.10266538 -0.33627165 +H 9.30579920 10.70410440 12.88313860 0.07555458 0.18178251 -0.21833346 +H 10.23323580 10.28265140 14.28085420 0.54364131 0.32391469 0.45597924 +H 11.66271900 11.66807260 12.72961460 -0.10511353 -0.14171889 -0.18739134 +H 11.28749400 10.50440540 11.37709260 0.08650863 0.11947621 -0.00882537 +H 9.65066760 8.62153320 12.15566060 -0.00213488 -0.20526133 0.05750704 +H 12.18472700 8.91356780 13.02306440 0.29490287 0.40259421 -0.00596767 +H 11.63745660 9.49434580 7.85987980 -0.79831232 0.03155811 0.33828358 +H 7.08895700 10.30640080 9.65536860 -1.10266406 0.18416858 0.21106466 +H 8.34321260 8.35767320 10.42217560 -0.42784584 -0.77062223 0.80381610 +H 11.43552080 11.39978880 6.43634280 -0.17386609 -0.10492254 0.28999235 +H 9.84154800 11.68181380 5.79481020 -0.09368771 -0.09751156 0.69531485 +H 10.48326480 12.68802720 7.07800620 -0.08793770 1.21838973 0.39617807 +H 8.30049980 13.14515280 8.01273460 -0.44167889 -0.30783364 -0.25449734 +H 7.53582960 12.07433260 6.68782860 0.31218810 0.41978859 1.92248821 +H 6.78782820 12.24441360 8.34390380 -0.75331662 -0.03045732 0.49154642 +H 11.41820720 7.10199380 8.88750800 -0.52430066 0.49288949 0.99376514 +H 11.70575740 7.97687340 10.44479080 -0.21916008 -0.00980309 -0.40475072 +H 10.32495160 6.91848100 10.32573780 -0.32121213 0.02091482 -0.18965581 +O 9.93645180 8.75468920 13.08170340 0.23171590 -0.70137657 -0.67600441 +O 12.56417840 9.82334800 12.93233400 -0.46586848 -0.14429458 -0.40573239 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2,4-trimethylbenzene perturbation=1.0 energy=-178.70100346 stress="0.00020280226648030738 0.0002800791274659449 -8.570541987526672e-05 0.0002800791274659449 0.000825730879370475 0.00026970661311000453 -8.570541987526672e-05 0.00026970661311000453 0.0005409368035636736" free_energy=-178.70100346 pbc="T T T" +C 9.77433960 9.78207700 12.82476640 2.42538398 0.64582050 -0.16311722 +C 11.28319300 10.12545780 13.15903200 -0.99007465 -0.63040532 -2.33680964 +C 10.63205420 10.01043200 8.81437540 -4.06916703 0.54044290 -0.91800761 +C 10.11588280 11.33603300 9.07094600 -0.30672570 -1.08647152 0.40498933 +C 8.34230040 9.33627500 8.01773780 0.32711311 1.34868513 0.74616245 +C 9.67867560 9.03492080 8.27339000 2.11168988 0.99749471 0.33344518 +C 8.72791720 11.62474420 8.93432980 -0.16478015 -1.58367650 -1.06401985 +C 7.84998980 10.65556240 8.37318920 5.21725218 -1.72539593 0.68315884 +C 12.02351980 9.70827600 9.00867400 2.04199821 -0.31154202 -1.89117078 +C 11.03567060 12.36739300 9.60540420 0.14363353 1.03031229 2.05403776 +C 7.45590660 8.26487260 7.48542060 -0.73260660 0.11638132 1.22609638 +H 9.29324900 10.70178220 12.62290580 -0.96953518 1.41163054 -0.39051070 +H 9.30490420 9.34625940 13.68453540 -0.32282337 -0.75521575 0.58183517 +H 11.31973560 10.71395000 14.03366660 0.23535822 0.73953032 1.49312469 +H 11.74308980 10.76253340 12.30657760 -0.57520793 -0.68337580 0.76828309 +H 9.83589440 9.40844840 10.91425260 0.11725740 0.85493582 -1.36267337 +H 11.65369980 8.26435560 12.57725720 0.74890173 1.90761065 2.02692963 +H 10.13969700 8.05829400 7.98032240 -0.60970128 0.47260309 0.27866610 +H 8.30142120 12.59713260 9.18614480 0.26280390 0.11691190 0.09394270 +H 6.86853640 10.80485260 8.28577460 -4.05537927 0.94406713 -0.43064848 +H 12.28929640 8.69016100 8.71360220 -0.20036553 -0.43473729 0.25349922 +H 12.66013780 10.29321880 8.28351360 -0.33553799 0.02317669 0.51664111 +H 12.42461800 9.90512200 9.97599280 0.30342708 0.23916921 1.15666005 +H 11.43762720 12.14680600 10.67783640 -0.55138448 0.01887228 -1.43319174 +H 11.92828520 12.53476240 9.00583300 0.27518749 -0.00235417 -0.34149056 +H 10.50639300 13.34566900 9.72495720 0.30391369 -0.42622058 -0.19701499 +H 8.01436020 7.46751180 7.03372840 0.48242485 -0.68767072 -0.20242834 +H 6.83857180 7.84710400 8.33479900 0.30950992 0.17151706 -0.74593956 +H 6.79979920 8.65538920 6.72893480 -0.72724846 0.25593413 -0.48682364 +O 9.73366560 8.91624560 11.71711940 -0.38746821 -1.58793909 1.13543448 +O 11.98802800 8.92081080 13.34454480 -0.30784931 -1.92009098 -1.78905970 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=1.0 energy=-106.01078498 stress="0.00029230667450767984 0.00032516915004031496 -0.00050261515462503 0.00032516915004031496 -0.00019392949938618905 -2.3885106987076068e-05 -0.00050261515462503 -2.3885106987076068e-05 0.0004288588480693926" free_energy=-106.01078498 pbc="T T T" +C 7.06196360 9.19367500 9.85659540 0.67034419 2.37583465 0.12171217 +C 8.33242900 9.39134760 9.00441100 -0.61379125 -0.08635967 -0.83709192 +C 11.18216740 11.36495620 10.36814520 0.02180872 0.62081449 -0.73894174 +C 12.33981520 11.72934720 11.29455320 -3.25264173 4.58426617 1.06066996 +H 6.27063280 9.93028560 9.57728040 0.35105547 0.09428847 -0.03635593 +H 7.33864740 9.41723860 10.91183800 -0.18511648 -0.32019770 -0.23213073 +H 8.74148760 10.40380480 9.06397320 -0.16137503 0.29767387 0.08248799 +H 8.09964040 9.18806480 7.92048200 -0.12318661 0.24146272 0.35897645 +H 6.20677220 7.78060020 8.97635140 -2.54172275 -1.04671554 -5.76388264 +H 8.94046340 7.69054120 9.55962200 -0.31000732 -1.25135490 0.26462508 +H 10.36567020 12.15066480 10.35860440 0.71247532 -0.40766288 0.07124457 +H 10.71175080 10.41548840 10.68486920 0.25119538 -0.02041104 -0.30379691 +H 11.88483980 11.91586760 12.33499500 0.39930610 -0.08377382 -0.94556788 +H 12.76629680 12.78817860 10.98398060 -0.59774912 -1.23322913 0.18341389 +H 12.00191440 12.03305740 8.63569000 -0.28979028 -0.61628997 0.52978462 +H 13.45118760 10.44335180 10.48297520 -0.17348666 0.58816768 1.76960894 +O 6.55305460 7.92013200 9.77365380 2.15328328 -0.84889272 5.81144256 +O 9.36974780 8.52573900 9.39866040 0.76368053 0.53710235 0.23801956 +O 11.72339380 11.15896460 9.01457160 -0.23982963 0.32058228 0.23355584 +O 13.27465120 10.82027460 11.42439760 3.16554788 -3.74530532 -1.86777387 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=1.0 energy=-106.42807535 stress="0.0005889002609018723 0.00016530125116153487 0.00015432791665411874 0.00016530125116153487 0.0002121384656270226 8.1832257628709e-05 0.00015432791665411874 8.1832257628709e-05 0.0003184294498975128" free_energy=-106.42807535 pbc="T T T" +C 7.15782820 9.25116380 10.04694680 -0.32763640 -0.18491134 -0.80193023 +C 8.42329040 9.60097540 9.32519380 0.80869920 1.21453788 -0.64075898 +C 12.63904620 11.71247860 10.86967080 -0.79267829 -0.59398215 1.16396131 +C 11.26729420 11.72272180 10.18919140 2.55583913 1.04870420 -0.31855548 +H 6.33786140 9.93294500 9.75415980 0.15464229 0.20267206 0.11452416 +H 7.34295060 9.34441180 11.11682880 -0.20773690 -0.31567232 0.40349633 +H 8.70349740 10.66662900 9.49942760 -0.27134618 -0.31868296 -0.05958233 +H 8.29056860 9.50717060 8.21829180 -0.00928932 -0.09172678 0.28297206 +H 6.41737460 7.84660580 8.79405920 0.58567579 0.29616915 1.44269919 +H 9.26353720 7.87662560 9.74258740 0.89131043 2.09966462 0.08630588 +H 12.57764120 12.29539380 11.80234160 -0.01548823 0.48646083 0.02646943 +H 13.40504080 12.12315220 10.23598300 0.45570204 0.32461592 -0.57073252 +H 11.05266760 12.77094780 10.03201580 -0.31366019 0.73627930 -0.42320737 +H 10.53206580 11.36495600 10.82399900 -1.80291562 -1.05326201 1.80798049 +H 12.39654440 9.96487740 11.86693160 1.86911568 1.24727927 -1.74896282 +H 11.24496640 10.12298840 9.13567160 -0.10901816 -1.51083914 0.29557835 +O 6.76404560 7.89851680 9.74127780 -0.39382687 -0.40876799 -0.81245863 +O 9.58247060 8.86595460 9.75549560 -1.22617325 -2.52865670 0.00744897 +O 13.10408080 10.40553540 11.22380060 -1.75424205 -1.64020372 1.47734707 +O 11.27861380 11.05667240 8.98228140 -0.09697310 0.99032187 -1.73259489 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=1.0 energy=-106.53408468 stress="0.000311053627627619 3.6388179207664046e-05 0.0003503527967595219 3.6388179207664046e-05 0.0007763049553044633 -8.07325598943105e-05 0.0003503527967595219 -8.07325598943105e-05 0.0005558140771991472" free_energy=-106.53408468 pbc="T T T" +C 7.17883480 9.23807440 9.87677180 -0.15837721 1.12612504 2.49487905 +C 8.33177800 9.50891680 8.98999700 2.10835613 -0.24278740 -0.47518303 +C 12.61527060 11.06092240 11.41254280 -1.45218443 2.42670655 0.64717860 +C 11.18563160 10.91638360 10.80686980 2.10973514 -0.98452634 -1.91154323 +H 6.46585800 10.08301660 9.75315400 -0.35835432 -0.37591639 -0.02650087 +H 7.47622660 9.26060740 10.98280420 -0.01460218 0.15561792 -1.18540823 +H 8.89232080 10.48417020 9.19749100 -0.92745924 -0.87129087 -0.18716936 +H 8.04012820 9.48289220 7.90557120 -0.03229605 0.17299451 0.39598348 +H 6.18817560 7.97362060 8.84351340 0.15840353 -0.52371932 0.67815910 +H 8.85317520 7.64779960 9.28445280 -0.38439990 -0.66741456 0.06186178 +H 12.71817920 10.32507760 12.20656980 0.31533954 -0.46938313 0.31811103 +H 12.68834620 12.10039660 11.88689040 -0.03698195 -1.05845881 -0.36180506 +H 10.39310540 11.02889420 11.50306920 -0.77126323 0.14677343 1.08473091 +H 11.15299600 9.85998260 10.38496540 -0.28066241 0.67772346 0.23538695 +H 13.69875020 10.11336020 10.13897860 0.20183397 0.35843236 -0.14403039 +H 11.70934400 11.97712040 9.21843360 1.12672659 -0.07887349 -0.53623298 +O 6.62314780 7.93428060 9.73635140 -0.62290506 0.24695853 -1.48854459 +O 9.34127260 8.47274100 9.20755320 0.26130743 0.99845281 -0.28832115 +O 13.64275820 11.04816300 10.43859080 -0.02405189 -0.92402093 -0.30788418 +O 10.93272600 11.86979780 9.75756320 -1.21816445 -0.11339337 0.99633217 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=1.0 energy=-106.38067235 stress="0.00015097625746106507 -0.00017042371387472938 9.664494412774795e-05 -0.00017042371387472938 0.0006262809087171521 -0.00025316500985856857 9.664494412774795e-05 -0.00025316500985856857 0.00045662792759683244" free_energy=-106.38067235 pbc="T T T" +C 7.15495740 9.25473360 9.84042780 -1.47430990 0.93794904 1.98709822 +C 8.42946540 9.34909840 9.11568220 2.06181375 -0.16962339 -0.87757587 +C 12.48974140 11.73657800 11.20417220 0.72808405 -3.61018271 3.22177926 +C 11.16808040 11.51863320 10.66928360 -1.69289349 -1.08844388 -1.35713395 +H 6.39582940 10.01065920 9.41714240 0.78398721 -0.79168984 0.46461716 +H 7.32240280 9.48363900 10.93742280 -0.18450090 0.11851476 -0.86830151 +H 8.89953140 10.38349280 9.07895460 -0.48015884 -0.89359598 0.46231924 +H 8.23847040 9.12445000 8.04946980 0.13862763 -0.27008015 -0.17065315 +H 6.27317980 7.71907420 9.01960740 -0.17973540 -0.27609586 -0.29089988 +H 9.02340980 7.58490100 9.77408640 -0.59304155 -0.94508552 0.15866927 +H 12.45141840 11.59728260 12.33777320 -0.08240409 0.53593931 -0.76070028 +H 12.87711740 12.65539360 10.98016560 1.08464309 2.72413599 -0.70424398 +H 10.47632580 12.23864580 11.08950760 -0.45167264 0.47774245 0.15293311 +H 10.74265700 10.49737880 10.88698260 0.41910246 0.41764484 0.16527005 +H 13.25535240 9.83080100 11.02594780 0.02613418 1.92054831 -0.39536362 +H 11.83523140 11.14710080 8.84553320 0.07926746 -0.07597753 0.21258255 +O 6.59695180 7.92041740 9.90996220 0.31282412 0.37751778 -0.29925251 +O 9.46267700 8.42305840 9.64854860 -0.32695715 1.96421870 -0.58277317 +O 13.45491460 10.78327860 10.72241520 0.21459766 -1.62504616 -0.15831235 +O 11.15071300 11.71139520 9.24911740 -0.38340765 0.27160985 -0.36005859 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=1.0 energy=-106.18178694 stress="0.00045039131805561295 6.703163596681039e-05 -0.0001925225758480872 6.703163596681039e-05 0.0006781311285502937 7.789516360417484e-05 -0.0001925225758480872 7.789516360417484e-05 -0.00019230303076458424" free_energy=-106.18178694 pbc="T T T" +C 7.07969100 9.21328760 9.88572160 -2.14510917 1.07676063 -2.29187224 +C 8.17210700 9.53452020 8.90536620 1.80151824 0.95640033 0.78946792 +C 11.29447920 11.11093760 10.39029520 -1.04432571 1.25385769 -0.80202483 +C 12.50383360 10.30559520 10.42315640 2.27193190 -1.36548022 -3.51190697 +H 6.21513680 9.95525500 9.67975120 0.91346557 -0.66673618 0.39138886 +H 7.38291660 9.33014640 10.88522540 0.57893961 0.08973816 1.58629595 +H 8.54925180 10.59294140 9.08393840 -0.52970205 -0.79215799 -0.25014027 +H 7.83109640 9.47115740 7.86169560 -0.03862117 -0.18214490 -0.16668059 +H 6.19443700 7.77127720 8.92717220 -1.70954981 -0.32558067 -3.45755710 +H 8.93367820 7.76495040 9.33464900 1.32509312 2.31713046 -0.48996312 +H 10.44032520 10.50507860 10.66134940 -0.59987926 -0.47455076 0.17527178 +H 11.07238420 11.53103880 9.35527620 0.40451116 -0.30652756 0.98178130 +H 12.49210600 9.43920460 9.67080740 -0.49180211 0.83701009 0.83450601 +H 12.71529420 9.86796580 11.35179880 0.11522220 -0.69346999 2.00718902 +H 11.39671720 11.96149060 12.17090240 -0.08458319 -0.67853429 1.57927504 +H 13.63588500 11.89621080 10.45882140 0.25816698 -0.69076637 -0.50237644 +O 6.59821380 7.88405200 9.73474320 1.87629671 -0.14940669 3.70645326 +O 9.36319380 8.71327360 9.15140980 -2.09410394 -2.31907185 0.19325458 +O 11.42404120 12.23690040 11.27091920 0.03760717 1.14793977 -1.66828493 +O 13.71053000 11.02101660 9.98267140 -0.84507625 0.96559037 0.89592278 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=1.0 energy=-106.26042433 stress="0.0006467816322788275 0.00012993754077877506 -0.00013388387847832465 0.00012993754077877506 0.0006919127239832459 0.00012863907594475369 -0.00013388387847832465 0.00012863907594475369 -0.0005097061955580372" free_energy=-106.26042433 pbc="T T T" +C 7.38404680 9.33615020 10.01764820 -1.65187769 -0.13108069 -4.83870231 +C 8.58853720 9.61069820 9.09399020 0.15478326 1.03409323 1.36321190 +C 12.22901900 10.23726580 10.57724640 1.13998697 -0.81027521 -0.73101002 +C 12.61551280 11.57361900 9.92381900 -2.49577960 -0.39521750 0.68088816 +H 6.62196420 10.15402820 9.90535420 0.37022199 -0.38065534 0.01589696 +H 7.66073620 9.30099140 10.98950840 0.94724541 -0.63418745 3.34328848 +H 9.06356460 10.59524060 9.39299860 -0.25135520 -0.73081524 -0.10174371 +H 8.30785900 9.74241180 8.05670400 -0.53214977 -0.01760383 -0.71639220 +H 6.36982720 8.17280340 8.80923060 -2.13401532 0.83108114 -4.43023585 +H 9.11628120 7.77347060 9.30817360 -0.48205875 -0.89523028 0.03734623 +H 13.18485800 9.70165880 10.90350320 -0.76349339 0.28019791 -0.53146457 +H 11.64046940 9.59570700 9.88460100 0.35779076 0.19694683 0.14172191 +H 13.14496700 11.43294060 9.01051420 0.52012108 -0.13015280 -0.99713113 +H 13.22047140 12.10229420 10.63375460 0.70588387 0.83459056 0.58714885 +H 11.97239740 10.77969160 12.43584140 -1.02446831 -0.50817034 -0.93685182 +H 10.84025680 12.26270300 10.41579940 -0.09212792 -0.08098446 0.23041135 +O 6.75273000 8.02730920 9.60686300 2.88683783 0.39603093 5.28645253 +O 9.57629000 8.60615620 9.20526960 0.73868855 0.53240463 0.01617848 +O 11.38923000 10.40983760 11.69834280 0.51226682 0.94233360 1.77425824 +O 11.39102300 12.33402900 9.61793000 1.09349940 -0.33330568 -0.19327148 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=1.0 energy=-106.51263882 stress="0.0003257402730913698 0.00019930614755853517 -0.0003345509621357221 0.00019930614755853517 0.0006794947609810986 0.0001534715191869563 -0.0003345509621357221 0.0001534715191869563 0.00011941712762258776" free_energy=-106.51263882 pbc="T T T" +C 7.30783520 9.18523180 9.95592580 -1.30048737 0.27748229 1.96403759 +C 8.50618120 9.70679460 9.22247000 -0.61970512 2.30962035 1.90882201 +C 12.05888600 12.03254900 10.80317380 1.02966834 0.99114604 0.34574950 +C 12.63646380 10.89767900 9.94046280 -0.76177871 -0.11066081 1.29260618 +H 6.41964160 9.84054400 9.78629300 0.16938425 -0.24152423 -0.25163482 +H 7.42440380 9.21564640 11.09671280 0.28175273 -0.09045371 -1.28032626 +H 8.74100100 10.79569260 9.63977880 -0.42221126 -1.82399529 -0.93705073 +H 8.26245600 9.74428800 8.17524260 0.06629837 0.17968656 -1.15283181 +H 6.64088160 7.77851680 8.81119660 -1.16613258 -0.22164552 -2.56422479 +H 9.37206880 7.99772080 9.52541120 -0.38182259 -0.74343815 -0.04715867 +H 12.68340940 12.96584720 10.55090940 -0.88221960 -0.60704614 0.12821541 +H 12.27237480 11.85166680 11.88014860 -0.33124503 -0.15055125 -0.38679406 +H 13.75025040 10.92118300 9.97712840 -0.40168561 -0.09366401 0.20965563 +H 12.35988460 11.11522680 8.91968360 -0.26896513 -0.09095553 -1.03198798 +H 10.53146520 12.63722200 9.79968740 -0.37313545 0.38305840 -0.80544147 +H 11.27074780 9.43651100 10.17839400 -1.22426715 0.15092341 -0.54002923 +O 7.01835480 7.80157600 9.65625460 1.29441690 0.42791542 2.33053121 +O 9.60142700 8.92950760 9.51477880 2.07932061 -0.08051863 0.07383944 +O 10.61917480 12.27221040 10.68050140 1.30375849 -0.57722182 0.51157979 +O 12.18305500 9.62408500 10.39592360 1.90905593 0.11184262 0.23244306 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=1.0 energy=-106.34660217 stress="5.7696603982301724e-05 -0.0003315019849277282 -0.000121283345092736 -0.0003315019849277282 0.0003126252957990985 0.00037792134284025627 -0.000121283345092736 0.00037792134284025627 0.00036078077940706406" free_energy=-106.34660217 pbc="T T T" +C 7.17818660 9.38345100 9.96331040 -0.59670087 -0.94172644 -0.30615639 +C 8.47605200 9.40074160 9.18629280 0.59024904 1.63673170 -1.55800668 +C 11.57774780 11.77388200 11.14851060 2.06612193 -2.67031434 0.35736529 +C 11.79408840 10.25444180 10.68561600 0.27840724 2.89504271 -0.81571532 +H 6.49716280 10.23443820 9.75506940 0.42100320 0.04667105 -0.08556464 +H 7.38782320 9.35995580 11.03246200 0.01715680 -0.04519537 0.34545475 +H 9.06092540 10.33774980 9.44215560 -0.40413496 -0.72901906 -0.12501668 +H 8.30186460 9.47973640 8.04818080 -0.19004594 0.04817096 1.09721278 +H 6.17070240 8.19398160 8.79174620 -0.61152978 -0.00122000 -1.69183615 +H 8.73850280 7.55553640 9.41121980 -1.05249080 -1.78081994 0.06956372 +H 11.45594260 11.77188400 12.23339460 -0.47488860 0.04184603 0.40757389 +H 10.75957780 12.22577900 10.64386420 -0.92087091 0.54760118 -0.58296588 +H 10.93521660 9.73973460 10.96032320 -1.97862812 -1.43507736 0.06029501 +H 12.59412920 9.83609060 11.26757360 1.03649602 -0.31662320 0.42020766 +H 13.52663100 12.24419660 11.33427480 -0.11994040 -0.31709370 0.30316219 +H 12.60919640 10.92430920 9.09514360 0.65456510 0.73349215 -0.34262818 +O 6.44656800 8.13303640 9.69051520 0.94285778 0.47049347 1.77912634 +O 9.32286680 8.29253960 9.40647220 0.87380004 1.28674529 0.47194662 +O 12.74878660 12.49476640 10.81513980 0.22409195 1.18477198 -0.90920997 +O 12.03585840 10.17503260 9.26281520 -0.75551871 -0.65447710 1.10519163 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=1.0 energy=-106.39752222 stress="0.00011477053628967796 -0.00029587229263356883 -0.00020673241994669357 -0.00029587229263356883 0.00012041884614672815 0.00027365849951116705 -0.00020673241994669357 0.00027365849951116705 0.00016203201109648847" free_energy=-106.39752222 pbc="T T T" +C 7.22260400 9.37674800 10.03988180 -0.22793194 -1.21942735 -2.77922661 +C 8.52191920 9.64489060 9.31770080 -0.36250804 1.73351650 -0.80652555 +C 12.43834400 10.30973340 9.98431440 2.16075704 1.95512925 -1.61314274 +C 11.68560600 11.58697480 9.60813900 0.65107904 0.82203057 -1.27354599 +H 6.41907080 10.06845620 9.83477380 -0.22523027 0.86493100 -0.08646411 +H 7.38914020 9.28621460 11.06054720 0.32069987 -0.10716518 2.27093477 +H 8.90737200 10.65033040 9.65922500 0.11377184 -0.82795126 -0.12379915 +H 8.35383900 9.76139720 8.19445980 -0.08647853 -0.17174429 0.77526275 +H 6.41819120 8.05891320 8.71588340 0.13062654 0.34822644 0.16561190 +H 9.08932220 7.78727960 9.50176100 -0.94749870 -1.20448866 -0.17026699 +H 13.26289340 10.08644140 9.20818380 -1.05723003 0.23963254 0.56280382 +H 11.77320220 9.50032940 10.00777380 -1.10519123 -1.48569714 0.35110072 +H 11.20406620 11.45665420 8.58826700 0.12512163 0.10040602 0.93061719 +H 12.42117340 12.47222780 9.48028720 -0.60638365 -1.00668313 0.14814702 +H 13.71873900 11.09986460 11.23958420 2.50580099 2.33637425 -0.36588368 +H 11.04019340 11.65443820 11.41066780 0.65542680 -0.50543904 1.59571061 +O 6.77384740 8.05748440 9.62558860 -0.26432210 -0.61506962 0.30865925 +O 9.47218920 8.65023580 9.57246060 1.53760941 1.18931070 0.43290012 +O 13.03862140 10.48814620 11.24599260 -2.56395981 -2.79605062 1.34859742 +O 10.70645740 11.94279060 10.57644860 -0.75415887 0.35015902 -1.67149074 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=1.0 energy=-106.03823208 stress="0.00019242232472850725 0.00031466505843049183 6.489706481179482e-05 0.00031466505843049183 0.0001411949950231105 0.00014882796122748167 6.489706481179482e-05 0.00014882796122748167 0.000132690414552328" free_energy=-106.03823208 pbc="T T T" +C 6.86062840 9.28941140 9.82795960 2.07656095 -0.70498051 2.74971756 +C 8.05055480 9.47658800 8.89478360 -1.21662353 2.25069897 -0.39806441 +C 11.74149160 11.99668000 10.81100480 1.79284311 0.03551988 2.34054833 +C 11.74047120 10.55546500 10.51370200 1.09254993 -1.49282930 2.18660924 +H 6.05600740 9.97400000 9.66259580 -0.95846311 0.51236262 -0.48690239 +H 7.19536440 9.44465000 10.93218300 -0.26150969 0.12058491 -1.50188472 +H 8.45031100 10.53718300 8.97514760 -0.57885578 -0.65487882 -0.15867505 +H 7.68452940 9.33939080 7.85259660 0.02472011 0.02824290 -0.11975922 +H 5.94805820 7.77280580 9.00606940 0.98537120 -0.19479498 1.63299134 +H 8.81022740 7.74625020 9.35894460 0.16634764 1.03681307 -0.20980803 +H 11.04134020 12.24440660 11.59661280 -0.65242813 0.11384172 0.46716976 +H 11.57006960 12.61965780 9.99094780 -0.35525628 1.00467384 -1.73263134 +H 10.78344560 10.20255160 10.22532840 -1.26217916 -0.46082848 -0.70811061 +H 11.95729520 9.94788940 11.51874380 -0.28703972 1.02187486 -1.31446772 +H 13.27413100 12.06856040 12.07978380 0.81596087 -2.18376954 5.08934848 +H 13.51890220 10.71145480 9.75790660 -0.77092152 -0.38318289 -0.11138026 +O 6.49707660 7.89544420 9.86281880 -1.59454845 0.02404784 -2.24887876 +O 9.11633520 8.68269680 9.17916300 1.34360041 -2.38999248 0.74597202 +O 13.09541560 12.39481820 11.27193100 -1.48089009 2.18716665 -5.64014468 +O 12.68297540 10.21267700 9.54258460 1.12076125 0.12942973 -0.58164954 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=1.0 energy=-131.35784414 stress="0.000829135753670336 -0.00016305492578562035 2.1238794498829325e-05 -0.00016305492578562035 -0.00018660462655528974 -0.0003370402008053069 2.1238794498829325e-05 -0.0003370402008053069 0.0005527270143024671" free_energy=-131.35784414 pbc="T T T" +C 8.19838220 11.41757940 12.01147180 -1.24777304 -0.50095924 -2.49785925 +C 9.47092100 12.14122800 11.76017920 0.78437471 1.04986632 1.27614501 +C 11.44642700 10.18271620 8.24142900 0.10853193 1.45344119 2.27555882 +C 11.31392580 9.64355540 9.73072920 -1.30715082 -0.07531169 -2.25629474 +C 9.85211700 8.62046520 7.45774840 1.25883642 2.60792339 2.34424908 +C 9.66179200 8.06993000 8.87894180 1.51701657 -0.09378590 0.11103682 +H 7.49166660 11.65530860 11.13227200 0.30397972 0.20560655 1.20973552 +H 7.76084560 11.62742660 12.98289820 -0.23665541 0.32626265 0.25991694 +H 9.32546320 13.23240480 12.02334340 0.29801789 -0.70072613 -0.43339729 +H 9.84240640 12.02314220 10.73603800 -0.22825607 0.17414216 -0.41089326 +H 8.83222960 9.70209700 11.15581400 0.04650016 0.26451423 -0.02730826 +H 10.17758520 10.76419640 12.84355420 -1.32798810 -4.11805150 0.99214576 +H 12.45529360 10.61185940 8.08994380 -0.03773074 -0.20351631 -0.01169707 +H 10.72275940 11.05480620 8.12140100 0.29927629 -0.67619792 0.02011826 +H 9.13838640 9.45798500 7.27021800 0.22883006 -0.28927187 -0.02691155 +H 9.75676900 7.86822960 6.76437840 -0.12743222 -1.84917629 -1.97464566 +H 12.04230560 8.86703320 9.90262360 0.54672530 -0.66139806 0.10292168 +H 11.41857260 10.41390220 10.46901080 -0.06430117 0.64128907 0.61079481 +H 8.62509600 7.73351400 9.07432340 0.32185450 -0.03307957 -0.06031361 +H 10.44328720 7.25008620 9.05117020 -1.03964501 0.36820933 -0.31571952 +O 8.41316200 10.02029740 11.99227880 0.01554710 -1.03842321 0.52540104 +O 10.46980300 11.59863580 12.64295820 1.60714586 4.33843264 -0.90222804 +O 9.96274520 9.07838760 9.86645260 0.16697885 0.44766234 0.16824725 +O 11.25499280 9.17697240 7.32867080 -1.88668277 -1.63745217 -0.97900275 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=1.0 energy=-131.76703122 stress="0.000605225726933788 6.923379642415015e-05 -2.6066657981282158e-05 6.923379642415015e-05 0.0008347716117166801 9.842787490012038e-05 -2.6066657981282158e-05 9.842787490012038e-05 0.000732430866088943" free_energy=-131.76703122 pbc="T T T" +C 8.13779360 11.21713360 11.74186700 -0.98295093 -1.90682433 1.48132773 +C 9.23401460 12.21162420 11.83048380 1.60693046 -0.14717112 0.90306263 +C 10.82164940 7.95176600 9.34974980 0.79854750 -2.12004548 -0.81723544 +C 9.61823860 8.27261380 8.53779000 -2.15892710 -0.07388585 -0.24582204 +C 11.71898240 10.06523620 9.01676420 0.76671905 0.62280373 0.37024108 +C 10.50124140 10.44971360 8.21307360 -1.10333809 0.66890962 0.11376913 +H 7.33122680 11.58534920 11.10200260 -0.27150822 0.04705374 -0.23157624 +H 7.69674920 10.97683740 12.77538760 0.46697777 0.51454415 -1.11272397 +H 8.95618340 13.14250220 12.33154260 -0.33393144 0.13483921 0.08192465 +H 9.58475120 12.46501320 10.83336820 0.23322265 0.18975777 -0.65488698 +H 8.79989740 9.97784840 10.32922680 0.07328710 -0.21073211 -0.11261500 +H 10.29914460 10.71048240 12.38954480 0.25235916 0.37522067 0.22916703 +H 11.07935240 6.86233260 9.14839500 -0.27061162 0.80880756 0.39982338 +H 10.68618380 8.08561900 10.42084240 -0.22308785 0.20995758 0.50278913 +H 11.60529800 10.36906500 10.10751460 -0.08773992 -0.38608710 -0.72164768 +H 12.64031520 10.61635380 8.65501100 -0.75082395 -0.55306672 0.09506972 +H 9.74233360 8.01374640 7.45046260 0.11908666 0.00422261 0.59732796 +H 8.68069100 7.72804380 8.92891460 1.15279905 0.64737351 -0.44106134 +H 10.22526660 11.51680240 8.36272140 0.14558104 -0.30622378 0.02746270 +H 10.62350580 10.29361180 7.13199080 0.29934792 -0.12403194 -0.12222348 +O 8.60608160 9.88789560 11.29522280 -0.15318458 1.30741627 0.15595395 +O 10.37116780 11.67661000 12.60405580 -0.92485436 -0.34686552 -0.72153294 +O 9.30323200 9.69358460 8.61088400 0.79610798 -0.01317143 0.02191660 +O 11.95251480 8.66017900 8.87649040 0.54999173 0.65719895 0.20148941 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=1.0 energy=-131.38760601 stress="7.584150737346722e-05 0.0003981191285149978 0.00014296397602258658 0.0003981191285149978 -4.201850103541344e-05 -4.691773617472074e-06 0.00014296397602258658 -4.691773617472074e-06 0.0005660224211405495" free_energy=-131.38760601 pbc="T T T" +C 8.46103500 11.10371780 12.24848460 -1.18685153 1.26818530 -0.17748673 +C 9.58791960 11.89690740 11.69503440 0.79017477 3.14084801 0.62059522 +C 11.66573920 8.74975900 8.87366060 -2.19620759 1.85684799 0.46724020 +C 10.32979060 8.14566920 9.32512580 2.61383645 -1.15511067 1.42431871 +C 10.46029340 10.52943980 7.80041140 -0.95310959 -2.49181295 1.80208791 +C 9.14180540 9.85686560 8.33392960 0.81572808 0.23210257 -1.89881252 +H 7.50707360 11.40644040 11.69780100 0.57958097 -0.36365124 0.47427939 +H 8.35366480 11.34360120 13.31060860 -0.26193999 0.16422327 0.24845551 +H 9.44389740 13.05705480 11.88294480 0.00288835 -1.89707157 -0.34416304 +H 9.66690520 11.77538760 10.61718520 0.06254009 -0.16944415 -0.65371028 +H 8.86346980 9.43533420 11.22101300 -0.22525616 0.83949107 1.82400134 +H 10.77203400 10.60324340 12.48865360 0.17370684 0.81113096 -0.05400248 +H 12.38797060 8.04170680 8.62862980 1.40418742 -1.56786577 -0.40520341 +H 12.04213560 9.42407380 9.66820440 0.08357932 0.06964404 -0.02751290 +H 10.78713000 11.23607040 8.53933800 0.44855684 0.90582826 0.59670932 +H 10.34611980 10.95987520 6.84076440 -0.26711274 0.63479009 -1.20660392 +H 10.05663300 7.40510680 8.58877900 -0.63633819 -0.57490780 -0.50587137 +H 10.49250480 7.67173960 10.32229660 -0.15753558 -0.14762379 -0.43076960 +H 8.43819020 10.62748060 8.54585380 -0.97878584 0.67887340 0.44210490 +H 8.74524800 9.22610440 7.46534280 0.25155576 0.16408937 1.12620408 +O 8.75572940 9.75860940 12.20828340 0.33346064 -2.58814634 -1.94126790 +O 10.83645560 11.58900200 12.33129720 -0.26439728 -1.11823328 -0.02127271 +O 9.38743020 9.12217740 9.53541640 -1.46568752 1.17607396 -0.55381693 +O 11.40409120 9.47377080 7.67024760 1.03342649 0.13173929 -0.80550277 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=1.0 energy=-131.22766127 stress="0.0006731681988103568 0.00026606409959168466 -7.609948142865823e-05 0.00026606409959168466 -7.294630846731677e-05 0.0002041443844291552 -7.609948142865823e-05 0.0002041443844291552 0.00037105816692241676" free_energy=-131.22766127 pbc="T T T" +C 8.23398500 11.57877900 12.38641300 -0.02139466 1.28313792 -1.82222375 +C 9.55515600 12.01901600 11.73136220 0.27990901 -0.72339990 -0.69429555 +C 10.21121620 10.13280100 7.65072720 -0.77436700 0.24333551 0.93942472 +C 9.24754180 9.24184540 8.44688260 -3.15091141 2.20644850 -2.68226638 +C 11.97508880 8.99542700 8.59773680 -0.00097885 0.69038316 1.39378641 +C 10.95729200 8.16319860 9.39012400 1.91693016 -1.57737171 1.52722565 +H 7.37580280 12.11385420 11.85144000 0.66792354 -0.37147224 0.69560975 +H 8.26112000 11.85825700 13.44225720 -0.20625675 -0.22761548 0.26046773 +H 9.79785160 13.05425680 11.87157100 -0.17374545 1.05616092 0.20037263 +H 9.56347840 11.84088400 10.62024320 -0.41985630 0.04461773 0.36616464 +H 7.92678880 9.90872480 11.36830220 -0.19289508 -0.01758776 -1.04157775 +H 10.31781360 10.44165100 12.50563080 0.01530040 -0.48657941 0.06563521 +H 9.76734420 11.13162880 7.53063880 -0.01145656 -0.00258407 -0.16287829 +H 10.40140420 9.66857540 6.69033360 0.28905182 -0.16403530 -0.74192721 +H 12.28069760 8.49648760 7.66794920 -0.12161850 0.09629608 -0.36773074 +H 12.87925880 9.22962160 9.20546100 -0.27602712 -0.55239231 -0.13161561 +H 8.96507240 9.79425620 9.33609120 -0.17606349 0.43684779 0.91132661 +H 8.25747180 9.08546420 7.83765260 1.37986892 0.37862059 0.76499254 +H 11.42826020 7.11688140 9.60970860 -0.98547691 1.34731912 -0.49416793 +H 10.83085140 8.65229260 10.41476080 -0.14311544 -0.26893144 -0.88282242 +O 8.11833040 10.18012420 12.26166980 0.03048765 -0.64726752 1.64311961 +O 10.67078740 11.31378920 12.27170900 0.05005943 0.05339093 0.30312392 +O 9.71279940 8.01812340 8.71962260 1.64321115 -2.53558516 0.78432534 +O 11.40095520 10.30343860 8.41077840 0.38142145 -0.26173595 -0.83406914 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=1.0 energy=-131.2853294 stress="0.0007117865004362446 -4.1414129465245037e-05 -0.00027581211351052564 -4.1414129465245037e-05 0.0003515599295905042 -0.0002236197840791761 -0.00027581211351052564 -0.0002236197840791761 5.0181733372101395e-05" free_energy=-131.2853294 pbc="T T T" +C 8.10711100 11.01232560 12.05335720 -0.12995927 -0.49491767 -1.83638525 +C 9.27940600 12.01173420 11.83697280 -0.76687494 -3.16207116 -1.04946698 +C 11.21979700 9.22043540 9.82145020 1.44249927 -0.74031395 -0.70817133 +C 11.78043840 10.15651960 8.71827880 1.99133006 -1.15284925 0.44674674 +C 9.56528860 8.52309700 8.36332040 -2.75836953 1.85517873 -0.44864423 +C 10.12643300 9.47665780 7.28256960 -1.15857239 -0.92406529 -1.09460484 +H 7.30746420 11.14368360 11.23512140 0.80771046 -0.00616581 0.87969898 +H 7.64092200 11.19596760 13.02865400 0.01952249 -0.15429936 0.11758611 +H 8.86709060 12.96997260 11.86815220 -0.36119749 2.16363468 0.61166917 +H 9.69762820 11.87609180 10.82622020 -0.18481243 -0.01773661 -0.43375435 +H 8.89686660 9.35259700 11.21167760 0.64890584 -0.27477572 -2.26090987 +H 10.25935040 10.83512040 12.97099380 -0.27628172 -3.03629631 0.57039111 +H 11.38666620 9.65498340 10.79553860 -0.01640190 0.36538571 0.62574722 +H 11.73226060 8.19056540 9.83086100 -0.25321448 1.05029730 -0.26493794 +H 9.97562260 7.54521460 8.30625760 0.38517117 -1.43292657 -0.46603025 +H 8.38009540 8.53720260 8.34087540 2.07607126 -0.37263105 -0.34821133 +H 11.43309180 11.18492460 8.87705180 -0.42878031 0.20799070 -0.28832625 +H 12.90771500 10.17860280 8.74328580 -0.73312164 0.06809174 0.42587226 +H 9.92880380 8.98025660 6.27238800 0.22429893 0.70782682 0.89200364 +H 9.55431440 10.46527820 7.33788160 0.73065763 -0.73012810 -0.06835837 +O 8.57753560 9.62846380 12.05014220 -1.06453408 1.38240689 2.82513761 +O 10.27695120 11.73042020 12.75076920 1.25363745 3.60003095 0.59366533 +O 11.54044700 9.61989860 7.41034820 -0.99283280 0.60164746 0.31783516 +O 9.84150740 9.02394760 9.64799820 -0.45485158 0.49668589 0.96144764 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=1.0 energy=-131.27625792 stress="0.0005464378013223348 -5.619856065247111e-05 0.0003002051357857387 -5.619856065247111e-05 -7.948674218976595e-06 0.00010627588605991474 0.0003002051357857387 0.00010627588605991474 0.0007139391095526339" free_energy=-131.27625792 pbc="T T T" +C 8.40537940 11.71090500 12.43361680 1.20572535 0.60617470 2.95799712 +C 9.61383420 12.24430580 11.72634320 1.20104883 1.99309163 -0.13528246 +C 9.34082100 9.01555780 9.39114860 2.60906920 -0.39516045 -1.03190075 +C 9.53283900 8.08726840 8.18481640 -0.76010372 1.70397063 -0.98946135 +C 11.53821200 9.76084780 9.00767520 2.03726611 2.33048012 1.75041130 +C 11.77093840 8.84239080 7.86650700 -2.77366114 1.30194571 -0.82394417 +H 7.65578820 12.51197280 12.57215460 -0.19685390 -0.01478401 -0.24084621 +H 8.75845700 11.45865620 13.52552620 -0.63147078 0.12054623 -1.61501034 +H 9.93916240 13.29172360 12.15495600 -0.59525187 -1.68247856 -0.43923357 +H 9.35233680 12.46472420 10.66619220 -0.06384490 -0.06303183 -0.07346620 +H 7.43417580 10.80304060 11.04538960 0.14491117 -0.22952603 0.22798459 +H 10.54596500 10.54435560 11.37117480 0.10517843 0.09815805 -0.10723864 +H 8.76647500 8.55222760 10.14221200 -1.09692473 -0.35595829 1.08604820 +H 8.98498800 9.94660980 8.98916640 -0.66489446 0.90357261 0.09019239 +H 11.22897880 10.81555640 8.71085640 0.10468216 -0.91135959 -0.11758850 +H 12.49867380 9.89638080 9.59928280 -0.49592015 0.02867655 -0.70733741 +H 9.87666240 7.13670500 8.49010140 0.53069111 -1.56856657 0.49304214 +H 8.54739180 7.97890100 7.65430260 0.62822615 0.02258951 0.26048301 +H 12.33672320 9.27659440 7.06829780 0.91346012 0.43481557 -0.36370999 +H 12.18086960 7.94805160 8.22400600 0.72119425 -1.96676607 0.39853419 +O 7.91404980 10.54346860 11.86139980 -0.81472843 -0.75409675 -0.76811504 +O 10.76761840 11.41290200 11.78505680 -0.29523360 0.08486589 0.26503952 +O 10.46574720 8.65031660 7.20988960 -0.12027398 -0.76473092 0.83203947 +O 10.66795200 9.29187420 10.02764460 -1.69229122 -0.92242815 -0.94863733 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=1.0 energy=-131.4960646 stress="0.0007212302657512354 1.0572454859278896e-05 -0.00015211967696689038 1.0572454859278896e-05 0.0006539641550110928 0.00014810154318786576 -0.00015211967696689038 0.00014810154318786576 -2.9008549617203357e-05" free_energy=-131.4960646 pbc="T T T" +C 8.20519800 11.58272940 12.06061180 0.27953629 0.97192716 0.92129482 +C 9.58478700 12.22865680 11.91423240 -0.49789147 1.39465362 -1.58976081 +C 10.65362920 8.65865520 9.86521380 0.42007343 1.22362076 1.73444643 +C 11.85959460 8.66884280 8.92712260 -0.38782115 2.34755225 1.27535123 +C 9.28092780 9.35981320 8.12396240 -1.81683361 0.96509389 0.03434703 +C 10.48513500 9.35920620 7.19977180 0.08093771 1.69931504 1.55089448 +H 7.44327520 12.05546680 11.37174340 0.52082521 -0.21597703 0.48090605 +H 7.91457260 11.76266320 13.15061760 -0.15406865 -0.47784902 -1.07593304 +H 9.57839760 13.29974680 12.14416480 -0.32857499 0.29647405 0.15271491 +H 9.86530320 12.18035860 10.84246760 0.00265674 -0.11324371 -0.20746475 +H 8.61984280 9.97642740 10.95772240 0.28894102 0.18471746 -1.01540961 +H 10.32937120 10.71278380 12.74222680 0.45251398 0.59928031 0.10426469 +H 10.97725840 8.92964680 10.91296060 -0.15996952 0.03898431 -0.77858387 +H 10.19187140 7.68221860 9.98059440 -0.38009227 -0.54345306 -0.42696187 +H 8.72375020 8.40826300 8.08180800 0.24519316 -0.35314001 0.11593361 +H 8.47309020 10.13113740 7.87045500 1.14517427 -0.53750888 -0.10091022 +H 12.35803160 9.72728320 9.03771700 -0.49308413 -1.42344392 -0.23523121 +H 12.55558720 7.89940540 9.17299620 0.81681949 -0.69183107 0.53832690 +H 10.16853700 9.10796520 6.22440360 -0.21732098 -0.44770503 -1.45830044 +H 10.86491300 10.44530260 7.20910360 0.09901011 -1.13831378 -0.10362753 +O 8.35318120 10.20055680 11.85707340 -0.66989213 -0.78683492 1.38420314 +O 10.59431140 11.67360480 12.68784480 0.09367572 -1.79241787 0.89111299 +O 11.46408360 8.41776500 7.63285740 -0.41461425 0.08770432 -1.88237271 +O 9.64332120 9.66945980 9.48494040 1.07480600 -1.28760488 -0.30924021 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=1.0 energy=-131.12610753 stress="0.00046348929971853453 2.0161890755758554e-05 -5.737645201319867e-05 2.0161890755758554e-05 0.0009961922857188155 -5.6258117132550284e-05 -5.737645201319867e-05 -5.6258117132550284e-05 0.0006175287026133093" free_energy=-131.12610753 pbc="T T T" +C 8.14898060 11.80495000 12.22454520 -0.46643991 -1.59212016 2.56139670 +C 9.51564120 12.30267000 11.77831560 -1.11236961 -3.60887725 1.00595378 +C 9.39097460 8.48068800 8.74081760 0.06346680 -1.06860490 0.23503108 +C 10.36969100 8.62389500 9.89530300 1.60037862 2.37724484 -0.52360672 +C 10.92764460 9.28486160 7.24325980 1.40938193 0.54743812 -1.00596936 +C 11.95277920 9.48262460 8.33173580 0.75909546 0.66805343 1.64229578 +H 7.35452640 12.44204260 11.87107140 -0.70516167 0.27255174 -0.59598605 +H 8.03714900 11.79763620 13.39023000 0.47317447 0.19328281 -1.76162428 +H 9.62935520 13.29030200 12.04644600 0.36819952 2.57511301 0.58172254 +H 9.58064740 12.15829500 10.72904140 0.18465445 0.13254127 -1.69832742 +H 7.84134580 10.33297520 10.92443260 -0.06395028 -0.30334839 0.95109507 +H 10.31854820 10.59738260 12.39849480 -0.28748004 0.06509596 -0.14301821 +H 8.37788900 8.61985920 9.11332720 -0.43781940 0.15217081 0.00887456 +H 9.47124620 7.39587200 8.40489080 -0.06917253 0.88031152 -0.24100691 +H 11.14842860 8.29850120 6.78050060 -0.39579737 0.02679983 -0.11823756 +H 11.05793440 10.09464200 6.50880620 0.16965753 -0.18200422 -0.28432865 +H 10.29998260 9.68756200 10.34418460 -0.12972458 -1.14012935 -0.42181361 +H 10.24284240 7.91093460 10.69971440 -0.07794583 -0.50941834 0.15571760 +H 13.02461900 9.32348360 8.03411160 -0.79952747 0.17317028 -0.27030948 +H 11.87723020 10.53936060 8.78701620 -0.00345285 -0.94776186 -0.53096474 +O 7.87132900 10.33604720 11.92410940 0.63161989 2.10459158 -1.26034856 +O 10.52123000 11.54943780 12.43280860 0.98623377 0.17970990 0.34727135 +O 11.77666660 8.52312240 9.40292140 -1.44983232 -0.04544025 0.16635108 +O 9.60805460 9.42813560 7.67474020 -0.64718858 -0.95037040 1.19983199 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=1.0 energy=-131.42542209 stress="0.00024768567013657425 -0.0002381637985763823 0.0001006203797428424 -0.0002381637985763823 4.903645389655658e-05 -2.81736104584157e-06 0.0001006203797428424 -2.81736104584157e-06 0.0006381660840172958" free_energy=-131.42542209 pbc="T T T" +C 8.18021540 11.58267060 12.17221380 2.95338174 -0.16203046 -2.42853295 +C 9.58772260 12.31951080 11.90874300 -0.70797557 -0.81885538 1.98453538 +C 10.80529020 10.33479800 8.97395460 0.53876334 -0.88359049 2.54415978 +C 11.54731520 9.69803880 7.84041040 -1.60350249 -0.27848098 -0.25901175 +C 9.56326560 8.37824380 9.32570440 4.36761697 -0.59025011 0.92972923 +C 10.34745580 7.76200080 8.15335260 -2.15809022 -0.55669881 -0.73839186 +H 7.43577140 12.14070860 11.64632720 -1.03704669 0.57863226 -0.35044915 +H 8.00428940 11.51565900 13.20485200 -0.39830980 -0.10926555 1.65974956 +H 9.60996840 13.26047300 12.50280580 -0.10515107 -0.04374027 -0.61350873 +H 9.73202380 12.48581560 10.83038760 0.07922274 0.06892100 -0.05230478 +H 8.52423240 10.23828900 10.68643600 -0.08212940 0.21420942 0.83768233 +H 10.33903620 10.61162740 12.43360060 0.00656998 -0.33127668 -0.05077224 +H 10.63121520 11.39347320 8.87898080 0.07796834 0.68113264 -0.29611665 +H 11.39483820 10.14750080 9.94324520 -0.42179357 0.36515655 -0.85035815 +H 10.14420620 8.11694060 10.29424320 -0.56654483 0.20832308 -0.88529989 +H 8.61977280 8.00707780 9.43457500 -2.92401778 -1.13006630 0.08084945 +H 10.98903680 9.98606920 6.93346260 0.03489961 -0.37675228 -0.48726119 +H 12.52839800 10.07684340 7.76423620 1.49220620 0.49554976 -0.02352315 +H 10.42442760 6.67245400 8.26442180 0.09457780 -0.06962356 0.15515868 +H 9.72829640 7.93632360 7.20523160 0.49325850 -0.05758910 0.61092164 +O 8.28179460 10.23289400 11.66368680 -0.03862493 0.12793731 -0.24845151 +O 10.66615700 11.52697000 12.50126840 -0.62686853 0.51122543 -0.65744907 +O 11.62569580 8.27685300 8.00337680 0.83456296 0.75145006 -0.09755053 +O 9.49944340 9.75931860 9.20471000 -0.30297331 1.40568246 -0.76380446 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=1.0 energy=-131.19474858 stress="4.1334731227654674e-05 -0.0002421740680539083 2.181594684769975e-06 -0.0002421740680539083 -0.00029132100914501123 -0.00027950976452046353 2.181594684769975e-06 -0.00027950976452046353 0.00013034484293980282" free_energy=-131.19474858 pbc="T T T" +C 8.41762420 11.40066360 12.28648020 -1.72944709 0.54986038 -0.10941815 +C 9.62820640 11.91699460 11.59511260 0.03298894 0.71988669 0.21108531 +C 11.90350400 9.50835500 9.15751260 -4.52255348 -3.52822131 -4.64746346 +C 11.11355120 10.24015600 7.97428060 3.69660811 -1.56633243 -1.17842490 +C 9.88567640 8.21282660 9.41849640 1.77514521 -1.01808456 1.44504544 +C 9.27565960 8.92913820 8.29332100 -2.03569623 -0.00605573 -0.67196518 +H 7.55855980 12.15327640 12.20457640 0.75097628 -0.51813668 -0.01280401 +H 8.60506940 11.28181280 13.34822580 0.15475659 -0.26539052 0.47028851 +H 9.85244380 12.91542640 11.95308100 -0.01551171 0.67301742 0.31686938 +H 9.42113920 12.04373320 10.53889920 -0.22780704 -0.03714455 -1.00749481 +H 7.72712180 10.25362820 10.84095840 0.20699322 -0.11599740 0.79242844 +H 10.63925840 10.32470940 11.41118580 -0.05037525 -1.86962392 -0.85891145 +H 12.47944000 10.13301660 9.63596360 3.42583977 3.45859380 2.69776054 +H 12.41900460 8.60396900 8.74624800 0.25014364 0.57016026 -0.04489438 +H 10.38511280 7.27782760 9.06297980 -0.06120935 0.23895749 -0.03743422 +H 9.19516380 7.88534840 10.24166460 0.26122131 0.59831006 -0.58183536 +H 10.66187400 11.11425540 8.33535180 -0.95892096 1.65919404 0.75175362 +H 11.90034080 10.50623240 7.18407020 -0.95748846 -0.08414414 0.74693037 +H 8.59989840 8.25448040 7.73947660 -0.13221225 -0.01679530 0.16719481 +H 8.65405560 9.76613700 8.68280200 0.04793517 0.14065386 -0.07173815 +O 7.99216200 10.12277560 11.78919720 -0.18470225 -0.02249394 -0.73849722 +O 10.77284020 11.16824760 11.81614540 1.06502343 0.94205904 0.93848534 +O 10.18085980 9.39146400 7.32627020 0.60194651 0.16614432 0.19189876 +O 10.92977220 9.03548460 10.05236220 -1.39365410 -0.66841688 1.23114075 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=1.0 energy=-132.91027132 stress="0.000701027187276755 -0.00046459042051701376 -2.615268470156421e-05 -0.00046459042051701376 3.592265624951004e-05 0.00020988091801769977 -2.615268470156421e-05 0.00020988091801769977 0.0005262993848823986" free_energy=-132.91027132 pbc="T T T" +C 8.00403740 10.85742180 12.27634160 0.58554886 -1.75531125 -0.12446425 +C 9.16523680 11.70661040 11.92069880 1.63822049 0.73436478 0.12995464 +C 11.15601160 9.38092080 8.09516820 -1.14028199 1.15289821 1.22376507 +C 11.33110860 8.27222760 9.14390840 1.82756208 1.47464665 0.67967019 +C 9.81127940 10.18042380 8.35764900 1.23246369 -0.46319704 0.02409008 +C 12.69987420 7.51508840 8.97851940 -2.57109369 1.48743650 -3.14716944 +H 7.07079460 11.36871440 12.06766180 -0.57028086 0.14524210 -0.03136859 +H 8.08830060 10.58222100 13.35089100 -0.30099976 -0.11641017 -0.43867148 +H 9.20790700 12.59420260 12.56649380 -0.04268523 0.06816582 0.17169728 +H 9.05782560 12.11691560 10.89219540 0.30414251 -0.35373490 -0.04305670 +H 7.90881580 9.72226580 10.58173660 -0.01770389 0.19879803 0.15338526 +H 10.22858800 10.14719560 11.84748500 -0.25149798 -2.56450378 -0.75720563 +H 11.98398300 10.12066100 8.13068360 -0.14449892 -0.28937037 -0.00804754 +H 11.11063920 8.96648060 7.10675520 0.04331939 -0.43379008 -0.99004127 +H 10.45878340 7.64642080 9.15859680 -0.51092306 -0.81527558 -0.04007970 +H 11.39224460 8.77409600 10.15492940 -0.27869751 -0.32110818 -0.57914367 +H 8.96683060 9.48804580 8.41319720 -0.42267626 -0.44031598 -0.40485789 +H 9.85404200 10.61628200 9.34032960 0.29939449 0.32252251 0.83161692 +H 12.69189900 7.10688700 7.92239160 0.21307049 -0.24363829 1.01766007 +H 13.48987740 8.23054960 8.99052080 0.90570436 0.66492285 0.33422636 +H 12.75900320 6.81434740 9.72798960 0.58147517 -2.05251844 1.63368279 +H 9.62020100 10.92727880 6.55695460 -0.17124801 0.84018622 1.57608394 +O 8.10677740 9.56553200 11.52592880 -0.22918593 0.77212861 0.72099908 +O 10.45815640 11.00219200 12.14204600 -1.12645832 2.87407304 0.22531849 +O 9.56714620 11.29193360 7.50730040 0.14732991 -0.88621125 -2.15804402 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=1.0 energy=-132.61351904 stress="0.0003986118706944498 -0.00012893127219448192 -0.00045308648907729717 -0.00012893127219448192 0.0004310145280082719 -5.624490385773079e-05 -0.00045308648907729717 -5.624490385773079e-05 0.0001563352608871123" free_energy=-132.61351904 pbc="T T T" +C 7.82724300 11.15196600 12.35370960 0.78059028 -1.58957751 2.51426301 +C 9.06354620 11.97228680 12.01199740 0.18831437 -4.84004054 -2.44685146 +C 11.31288880 9.14157960 8.31095380 -2.67883392 -2.59437303 -1.01596289 +C 10.45167280 8.96315820 9.57983320 -0.65730684 2.29547618 -1.28028341 +C 10.62674260 9.93646080 7.21615580 1.20085636 0.46016885 -0.67483749 +C 11.10485640 8.19771200 10.66807140 -1.73066896 -1.59423330 1.46841071 +H 6.87542580 11.56524000 12.06130580 -0.49702961 0.44205716 -0.74101666 +H 7.74587360 11.05142740 13.46658000 0.10860072 0.12437585 -0.40403373 +H 9.01999800 12.90111440 12.39375360 -0.08043939 3.56417862 1.33552819 +H 9.02236720 11.95024060 10.89491240 0.41927109 0.66631182 0.07033049 +H 7.86475320 9.75464680 11.04155340 -0.41004609 -0.28195729 -4.14544326 +H 10.21911180 10.35136780 12.33128460 -0.15916063 1.44972737 0.05219636 +H 12.25888940 9.49763900 8.51343260 2.30320672 1.11763537 0.60116651 +H 11.43768780 8.11466100 7.89281760 0.28642298 0.11041085 0.09725456 +H 9.45784160 8.57213040 9.30380760 0.10681996 -0.36308686 -0.07354221 +H 10.20222920 10.03452280 9.86016140 0.25340210 -0.75175081 0.40834566 +H 9.63175100 9.55777600 6.97658940 -0.26029233 -0.35320451 -0.16629715 +H 10.48654100 10.94521880 7.59924060 0.00473881 0.61885747 -0.23738966 +H 11.34989440 7.14298200 10.32997600 -0.10507495 0.89359480 0.39545345 +H 11.98976960 8.70176920 10.99871320 0.88629216 0.23831799 0.40619324 +H 10.35606060 8.11139880 11.57270300 1.34203003 0.01900340 -1.32223190 +H 11.59133140 9.15643740 5.63078520 -0.09251501 0.48845785 0.22565128 +O 7.96760800 9.73804140 11.94428320 0.32712806 1.28689915 3.75959519 +O 10.30479060 11.35277220 12.44026240 -0.67842140 -0.83038639 0.03085963 +O 11.45846520 10.07137860 5.97513480 -0.85788451 -0.57686251 1.14264153 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=1.0 energy=-132.70302696 stress="0.0005311484570128612 1.2037748990726006e-06 -0.00010023451716566205 1.2037748990726006e-06 0.00023026206050603233 -0.0003832498502527145 -0.00010023451716566205 -0.0003832498502527145 0.0007278899122979888" free_energy=-132.70302696 pbc="T T T" +C 7.93095280 10.87835860 12.16718380 -0.36678658 -0.72445419 -0.09946558 +C 9.15988000 11.71249120 11.92861560 -0.36134025 0.59004364 -0.56700987 +C 11.13555220 9.31753500 8.11904000 0.40621838 0.35133058 0.54143201 +C 11.58404560 9.98943220 9.43655580 2.03353178 -2.89306227 0.56996634 +C 9.63298860 9.09608740 8.16791140 0.53179507 -0.00556756 -1.16787225 +C 13.13124000 10.20959840 9.45567900 -0.54891660 2.65935319 0.97661647 +H 6.98498140 11.32548100 11.74836060 0.63550789 -0.18629179 0.25407342 +H 7.84141920 10.70653500 13.22352020 -0.40533218 0.19012828 0.96423972 +H 9.03567440 12.72511240 12.37002520 0.12725872 -0.34288539 0.09932284 +H 9.23268060 11.88879100 10.83703760 0.26072340 -0.02530304 -0.21470600 +H 8.08326040 9.61461320 10.70092260 0.12568942 -0.51367565 0.66902996 +H 10.33835760 10.25299460 12.24263240 -0.05653565 -5.80935651 -1.51045080 +H 11.42698460 9.97960800 7.22773940 -0.39924786 -0.89623538 0.91817051 +H 11.64322420 8.31116520 8.04220220 -0.21785334 0.75338038 -0.18028712 +H 11.33069160 9.29601900 10.33888020 0.19346406 0.88954849 -1.26998372 +H 11.09884740 10.89890940 9.60857620 -0.97889858 1.72010960 0.22250201 +H 9.32244480 8.46676180 9.00282000 0.03611286 -0.28603305 0.47802855 +H 9.11624300 10.05340180 8.23963100 -0.18397812 0.40374645 0.19329369 +H 13.68786560 9.30594480 9.33679300 0.46574723 -0.90452491 -0.14933081 +H 13.43001560 10.94633560 8.63574580 -0.24855594 -0.81344501 0.73875338 +H 13.45629200 10.71367200 10.45899360 -0.46103271 -0.81935366 -1.47392733 +H 9.56315180 7.60567220 6.75849660 -0.99626708 2.80472612 0.68800605 +O 8.13620080 9.51178280 11.68832860 -0.21201727 0.86123883 -1.31379891 +O 10.31845740 11.11308620 12.45280120 0.25896452 5.98779691 1.72244924 +O 9.17334760 8.57484080 6.92824920 0.36174883 -2.99121406 -1.08905179 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=1.0 energy=-132.62016077 stress="0.0002538565565866981 0.00024851318814101124 -1.3309624995871116e-05 0.00024851318814101124 -0.00018598015108422687 0.000140973983184963 -1.3309624995871116e-05 0.000140973983184963 9.731669278893026e-05" free_energy=-132.62016077 pbc="T T T" +C 8.13896880 10.92599560 12.56048340 1.78951375 0.11118780 -1.84638696 +C 9.32701700 11.58200660 11.73936740 -4.10238146 1.90802198 -1.14441400 +C 10.66607060 9.70079800 8.24542200 1.95519225 1.49178016 0.86329065 +C 9.89993800 8.65472340 8.92264380 -2.16856615 -2.07445827 1.97073644 +C 12.21290700 9.38060880 8.18744620 -1.48636272 3.14946879 3.44715727 +C 8.31428840 8.82464180 8.87646980 3.10297148 1.79414069 -0.86221286 +H 7.23432620 11.44832560 12.26718940 -0.70549300 -0.10251194 -0.07912789 +H 8.36997520 11.12905900 13.58219060 -0.04093145 -0.29188155 1.22649371 +H 9.38071640 12.65276060 12.03979140 -0.23721902 -0.07336960 -0.27770042 +H 9.02479760 11.54431000 10.61767620 0.27091926 0.10470652 0.99881911 +H 7.81527340 9.35385160 11.40773300 0.18029705 0.03776800 0.39728624 +H 10.31350020 10.08344260 12.15020600 0.55465786 0.40790673 -0.15814122 +H 10.29460640 9.79584440 7.26056980 -0.32390481 0.26237583 -1.66713011 +H 10.55811940 10.73668840 8.71652500 -0.04049990 -1.02619898 -0.22093179 +H 10.13011100 8.58237380 10.02755380 0.20784647 0.01563049 -0.77920757 +H 10.10696860 7.63450180 8.49458820 0.12345119 0.59949581 0.21514640 +H 12.58600560 9.26414460 9.28087200 -0.43382466 -0.05759931 -1.25482382 +H 12.35828420 8.51678680 7.68639160 0.65119369 -3.13604260 -1.80341017 +H 8.11237980 9.82088440 9.24098000 -0.37409783 0.65142329 0.42521857 +H 8.00566500 8.84304300 7.85892180 -0.52547324 -0.18372288 -1.22782048 +H 7.77961600 8.11842280 9.40608160 -1.09656397 -1.83019095 1.30087612 +H 12.85766300 11.19339860 8.02136360 -0.10547549 1.17573439 0.69821520 +O 8.15240900 9.49290600 12.32289280 -0.35418394 0.60344449 -0.03958681 +O 10.51184980 11.04273340 11.97477180 2.68664856 -2.69287888 0.90535869 +O 12.94200700 10.38914620 7.52863200 0.47228608 -0.84423001 -1.08770427 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=1.0 energy=-132.80581491 stress="0.0006077206828257321 -0.00012928444174686087 6.262788927097045e-05 -0.00012928444174686087 0.0009790028762352043 0.00028803287603184084 6.262788927097045e-05 0.00028803287603184084 0.0003239741507030734" free_energy=-132.80581491 pbc="T T T" +C 8.05153080 10.90722660 12.46771400 -1.53842533 1.96374336 0.06763613 +C 9.10651780 11.80933120 11.85703260 0.64154290 0.74846441 0.17244980 +C 11.20012080 9.41112080 8.20079820 0.92297567 -1.33001974 -3.81556046 +C 9.98624200 9.18674260 7.20880540 0.78679056 1.67639761 1.68423366 +C 10.91234380 9.10754400 9.57009360 -3.04364661 -0.28798053 2.80147897 +C 10.35529280 9.38468240 5.78993400 -0.75126980 1.48102906 -2.78030395 +H 7.07333580 11.39935540 12.16967260 0.26445206 -0.63698355 0.19027106 +H 8.06599420 10.97830080 13.59352440 0.29371627 -0.44660537 -0.84066120 +H 9.08243820 12.85379340 12.28831080 -0.43468267 -0.68650739 -0.40218158 +H 9.02039440 11.89715240 10.72303040 -0.13108319 -0.18135301 0.80232225 +H 7.95617900 9.50363340 11.09587320 -0.00854850 0.09288687 0.01600593 +H 10.32881540 10.28400520 12.15307960 0.30598081 2.63082194 0.23186032 +H 12.06378460 8.74486520 7.82869320 -0.89220587 0.53230200 0.43032276 +H 11.60621220 10.40000740 8.03101400 -0.02267242 0.82994896 0.18841848 +H 9.17674740 9.90775980 7.51425380 0.40441549 -0.38805155 -0.25661924 +H 9.58554720 8.21801960 7.33737400 -0.56434261 -1.51685096 0.39315246 +H 9.92631640 9.64269600 9.91262720 0.97888566 -0.52937695 -0.63148768 +H 10.67156440 8.02558840 9.75677420 0.17244240 0.45473588 -0.41694771 +H 10.72860580 10.45192620 5.59353760 -0.32759026 -1.11358282 0.23656467 +H 11.12257980 8.70946220 5.35403780 -0.20557883 0.03381601 0.47062665 +H 9.41695400 9.28157480 5.10128540 1.34185070 0.09297727 0.96023716 +H 11.98317620 10.37359920 10.69114040 -0.30260129 -0.82132165 -0.36568068 +O 8.15554080 9.56797480 12.04767500 0.18077090 -0.51090257 0.21469609 +O 10.39104240 11.33770200 12.23643620 0.46670935 -2.97206258 -0.44165459 +O 11.89927700 9.39930780 10.50369420 1.46211459 0.88447530 1.09082073 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=1.0 energy=-132.72232301 stress="0.0009642791936563004 1.2803713232163524e-05 0.00018480928766277503 1.2803713232163524e-05 0.0007334857560293268 -3.4864633071545073e-06 0.00018480928766277503 -3.4864633071545073e-06 0.00023825826381700254" free_energy=-132.72232301 pbc="T T T" +C 8.06258160 11.19010760 12.56883420 -0.53570974 -1.37607994 -0.47637377 +C 9.29113440 11.84863580 11.88672780 -0.37867749 -1.46067181 0.80427115 +C 10.76293720 9.19673180 7.93573080 2.49678697 0.14060728 2.70374126 +C 9.88705780 8.98832760 9.15658060 -0.78156721 -0.05456054 0.40833978 +C 12.14105480 9.89809780 8.37702580 -1.10795937 -3.80793348 0.62207839 +C 8.48991340 8.43694220 8.79069680 0.17751929 -1.51674657 -1.52591232 +H 7.09833640 11.68872140 12.27030100 0.67424539 0.02334489 0.45391158 +H 8.16857420 11.08990180 13.68551100 -0.06684408 0.29106530 -0.89165520 +H 9.40175100 12.86095000 12.28164900 0.22923402 0.22415225 -0.06064326 +H 9.06583760 11.87029880 10.79400220 0.41164666 0.10579087 0.17831180 +H 7.64768420 9.75881960 11.23916360 -0.94991523 0.10106818 -3.26431297 +H 10.19371880 10.16686020 12.12047340 -0.08555408 -0.84066625 -0.04334907 +H 11.02069700 8.29002760 7.43585700 0.11866149 -1.02349212 -0.49803693 +H 10.30190640 9.83870780 7.28377720 -1.46404368 1.74822140 -2.06625083 +H 9.75609600 9.96886200 9.67908500 0.17946481 -0.41927740 -0.11027204 +H 10.37245500 8.28469900 9.88319300 -0.22470294 0.42327287 -0.35153579 +H 11.88859840 10.79164340 8.87836520 -0.05606452 1.74120369 0.58644181 +H 12.57505520 9.19037760 9.14443700 -0.14969276 0.65372233 -0.40130658 +H 7.89649400 9.07416340 8.06452320 0.58968291 -0.30121662 0.75745109 +H 8.65095920 7.42752020 8.21590300 -0.32176928 1.43648110 0.83573414 +H 7.85745320 8.16522900 9.65279900 0.09042197 0.21533523 0.00205334 +H 12.67071860 10.63212400 6.70864320 1.06241149 -1.05761987 0.63856148 +O 7.90389520 9.73952300 12.12035980 1.50247119 1.46756813 3.77208005 +O 10.49274420 11.07682780 12.22008200 -0.80130760 1.48394702 -0.44843770 +O 13.08774040 9.96886180 7.35192840 -0.60873824 1.80248406 -1.62488941 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=1.0 energy=-132.80317814 stress="0.0006991201565784326 -0.00010194435362466126 -0.0002322445385666684 -0.00010194435362466126 0.0010423372544071518 -1.6424874547763716e-05 -0.0002322445385666684 -1.6424874547763716e-05 0.0003958698509052667" free_energy=-132.80317814 pbc="T T T" +C 7.99638900 10.84704620 12.34689940 0.34014067 -2.04726937 1.21017605 +C 9.16366840 11.71636240 12.00225340 1.00696506 -0.46716961 3.59857543 +C 11.02862660 9.38406160 8.04958000 -1.39427262 0.35377666 -1.66538020 +C 10.33261560 10.60890680 8.65464580 -0.64733145 0.19057938 0.15653170 +C 11.15689780 8.25194860 9.01881000 -2.48471476 -1.82113360 -1.02286342 +C 10.23280100 11.81508180 7.69284140 -0.25825606 0.81382847 2.21233489 +H 7.06243700 11.36087440 12.15796820 -0.74834283 0.00077557 -0.35775782 +H 8.00835900 10.50425940 13.42284760 0.08654796 0.77001528 -0.64328310 +H 9.15283120 12.63260700 12.70445980 0.05342750 -0.98215207 -1.03769035 +H 9.16435760 12.00468680 11.00326200 -0.06732595 0.81300412 -2.24276493 +H 7.95387940 9.73360780 10.70766640 0.34542234 -0.85727229 1.69509254 +H 10.27483680 10.06636420 11.99885280 -0.24249017 0.35621285 0.06453257 +H 10.45705920 9.09689780 7.10361420 0.45796738 -0.11291353 0.95829770 +H 12.01806880 9.66069160 7.66940220 0.36066717 0.23793066 0.05342744 +H 10.93936820 10.88172980 9.52723920 -0.15739881 0.31491160 0.30758619 +H 9.28444040 10.34719060 9.05141700 1.17019095 0.10390595 -0.50054217 +H 11.74452780 8.58098600 9.83784640 0.93319072 0.09056279 1.31340585 +H 10.11943860 7.92234540 9.40074540 1.22866007 0.57427118 -0.26642514 +H 11.21733240 12.16791480 7.43303780 0.67144014 -0.06171723 -0.65620698 +H 9.59407300 11.64252180 6.86261480 -0.41558204 -0.43627337 -1.23834565 +H 9.78984360 12.73184820 8.18637020 0.14186648 -0.79943628 -0.00486465 +H 12.58773960 7.31010120 8.05259940 -1.96255453 -0.94693707 0.57352722 +O 8.11804940 9.50225520 11.69399900 -0.71974699 2.04463382 -2.03900403 +O 10.38677540 10.99174220 12.31540780 -0.03355457 0.36808216 -0.23568136 +O 11.64919360 7.02855540 8.38488380 2.33508434 1.49978392 -0.23267776 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=1.0 energy=-133.02764215 stress="0.0004497142079380916 -9.292606574527293e-05 -0.00010212372211392089 -9.292606574527293e-05 -0.00017425984524764327 2.1549621653298317e-05 -0.00010212372211392089 2.1549621653298317e-05 0.0005562942427377106" free_energy=-133.02764215 pbc="T T T" +C 7.98729860 10.95737700 12.26526240 1.26350487 -0.02880790 1.06852521 +C 9.26693300 11.59664800 11.70153060 -0.09163009 0.66374212 1.90118694 +C 11.07097700 9.18870240 8.16349180 -2.69583205 -0.03809121 -0.59373491 +C 9.67637040 8.87997820 8.89460280 1.84090838 1.65128517 -0.39345387 +C 11.60988600 10.55137200 8.52126320 -0.71056489 -0.43305946 1.66109545 +C 9.08858100 7.58226200 8.53344540 -3.00905947 -0.91654041 -0.07425601 +H 7.07456000 11.46471420 12.01745740 -0.72699180 0.72632354 -0.57743870 +H 8.04254280 10.98521880 13.38405440 0.08441842 -0.11566751 -0.52116128 +H 9.32854820 12.62735700 12.15215760 0.13108226 -0.54322359 -0.55123185 +H 9.21863140 11.66141220 10.62415300 0.10200414 0.05311513 -0.83011655 +H 7.77201340 9.50562200 10.99078360 -0.33146941 -0.13172582 -1.82941490 +H 10.20841020 9.96725680 12.07342840 -0.23676747 -1.47095359 -0.04161780 +H 11.72790660 8.36273420 8.41467140 0.60145391 -0.12414472 0.02510925 +H 10.86668180 9.17887100 7.04605820 0.29058531 -0.18939554 0.75123863 +H 8.97761260 9.71581380 8.70473000 0.04281894 -0.04062183 -0.09210534 +H 9.93431260 8.93712420 9.95634140 -0.17654241 -0.13808061 0.37671023 +H 10.88341360 11.35470800 8.29949400 -0.14486849 0.02663247 -0.29602177 +H 11.78045120 10.63550840 9.61941900 -0.15842614 -0.15293122 -0.18886883 +H 8.80555860 7.49485000 7.45789940 0.25076783 0.17286006 0.32544040 +H 9.71491820 6.74336160 8.76475420 0.61845083 -0.69432305 0.24033201 +H 8.07697660 7.40131640 9.09789900 1.49939356 0.21483154 -0.72403776 +H 12.75318820 10.74632340 6.95324420 0.30613476 0.01146442 1.79542951 +O 7.93001960 9.59348920 11.91316000 0.20441683 -0.79722392 1.69440443 +O 10.44618020 10.88341760 12.15621020 -0.39310338 1.62617897 -0.30157219 +O 12.85428120 10.75587000 7.96816360 1.43931559 0.66835696 -2.82444028 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=1.0 energy=-133.06352535 stress="0.0004030346040610506 -1.6098144028041982e-05 1.0077072521466668e-05 -1.6098144028041982e-05 0.000496663913122555 -0.0002673909258431741 1.0077072521466668e-05 -0.0002673909258431741 0.0006780723148098006" free_energy=-133.06352535 pbc="T T T" +C 7.97526460 11.06997440 12.51213900 -2.28818670 1.71886041 1.68247010 +C 9.25898240 11.82730860 12.42841880 0.65242624 1.43277650 -2.51080161 +C 10.78778940 9.42762640 7.84486480 1.45083653 2.36719472 0.86467387 +C 11.92302380 8.43869820 7.79268180 0.67398708 -0.22738787 -0.32324948 +C 10.07520860 9.41064460 9.19585400 -2.44805028 -0.85909251 -1.51735685 +C 12.65671280 8.45815940 6.44046280 0.29255438 -2.16099413 0.37974753 +H 7.11055160 11.75537940 12.18411640 0.77115280 -0.51447400 0.41631323 +H 7.77067760 10.79769620 13.60849160 0.18361647 0.15764265 -1.13918041 +H 9.33198240 12.75423260 13.08453860 -0.18137630 -1.04532570 -0.40863532 +H 9.36730900 12.22774720 11.28667300 -0.24932256 -0.53400359 2.00858297 +H 8.09354140 10.05243680 10.87019680 0.43988242 0.65160977 -2.51460414 +H 10.05742820 10.05420100 12.47116340 -0.45984522 -0.54084836 -0.22490353 +H 11.22842420 10.51012180 7.64237140 -0.74394305 -1.67350654 0.52872038 +H 10.11272380 9.29410320 7.02230520 -0.83992144 -0.41656116 -0.60904106 +H 11.54898920 7.42989080 8.00459180 -0.11097784 -0.23868982 -0.04127900 +H 12.65792380 8.64681380 8.59503020 -0.13596024 0.06403158 -0.06117258 +H 9.63689640 8.37751280 9.42211100 0.83143863 0.77314292 -0.15825902 +H 10.66670860 9.74822160 10.01781760 0.68411973 0.29745528 0.70450980 +H 11.96851560 8.22850160 5.59252760 0.39915431 0.08050945 0.34012352 +H 13.13270160 9.39214180 6.28573600 0.40457099 1.37712817 -0.33924562 +H 13.52110420 7.70433500 6.45550060 -1.09913141 0.61995415 -0.17360867 +H 8.30360240 10.12850680 8.41516600 0.87268015 -0.06746430 0.67518475 +O 7.96816900 9.89828280 11.78582420 -0.15849277 -1.86563890 1.96690236 +O 10.32595280 10.95366080 12.68368260 1.33508627 0.57237283 0.74211702 +O 8.91081620 10.31627160 9.18224300 -0.27629819 0.03130845 -0.28800825 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=1.0 energy=-116.12644871 stress="0.0003839670870324062 0.00010420168902267382 -0.0001580518818665314 0.00010420168902267382 0.0006407757962960286 -3.336348771167889e-05 -0.0001580518818665314 -3.336348771167889e-05 0.0011409747878403196" free_energy=-116.12644871 pbc="T T T" +C 8.09176960 11.08637360 12.14931160 1.50689127 -3.06232224 2.69677352 +C 9.25600960 11.98351660 12.08200560 1.38129844 2.19648966 -0.77792104 +C 11.18754960 9.22388720 8.75205840 -0.01959741 1.45978982 2.60566421 +C 10.48259040 8.56619240 7.63292880 0.66239418 1.84669000 -2.75799613 +C 10.98377640 10.79612760 8.80862800 -0.35610039 -0.79068711 -0.27032751 +H 7.17795760 11.52006740 11.89844600 -1.78040474 0.89910467 -0.97630102 +H 7.97211700 10.71107460 13.22202540 0.08696298 0.53260205 -0.84267975 +H 9.17740000 12.90014300 12.72041680 -0.50461807 -0.41109804 -0.27269423 +H 9.41838520 12.36657380 11.03479680 -0.48509269 -0.08785977 0.21767263 +H 8.30893120 10.05297600 10.45073060 0.29765592 -0.88044495 2.46809077 +H 10.54978480 10.46807620 12.06288300 -0.19854896 2.76224369 1.22521305 +H 10.82548580 8.82528600 9.75373960 0.06895304 0.14431746 -0.81968135 +H 12.27018320 9.00503140 8.79178780 -0.01372847 -0.04093321 -0.43463298 +H 9.40861420 8.74269920 7.59815780 -0.44013029 0.24833775 0.35539491 +H 10.86763720 9.06960280 6.62806120 -0.50195237 -0.56249814 1.29691340 +H 9.86661940 10.99950220 8.82758780 0.99926986 0.03791207 0.09540812 +H 11.47764280 11.23240320 9.71880820 -0.42059039 -0.23335839 -0.68366624 +H 11.38972760 11.26551180 7.87852540 -0.15482491 -0.10618637 0.53666652 +H 11.59079320 6.96150500 7.57882120 -0.88940786 0.25332864 -0.02055517 +O 8.38646260 9.81160060 11.47024360 -0.61141139 1.59595915 -2.87812161 +O 10.50509720 11.44897480 12.48584340 0.30952483 -3.56352854 -0.86583049 +O 10.62686760 7.20427440 7.55720580 1.06345741 -2.23785818 0.10261039 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=1.0 energy=-116.46831806 stress="0.0005443384197957708 -0.0002410344808346863 -3.8765557550694726e-05 -0.0002410344808346863 0.00011215631764135652 -8.002087805774078e-05 -3.8765557550694726e-05 -8.002087805774078e-05 8.111029602660896e-05" free_energy=-116.46831806 pbc="T T T" +C 8.27616720 11.30223540 12.06971280 -2.33394289 -0.00526113 0.10737746 +C 9.53802880 11.96433960 11.60414300 -0.58697674 -0.27602876 1.25407735 +C 10.11128940 9.26040820 8.52969200 2.26892042 -0.09988838 -0.50101874 +C 11.49248640 8.60527780 8.08074180 -2.07276378 -0.46566557 -0.09204448 +C 9.92275920 10.60984680 7.86042880 -0.27216103 1.36631464 4.83238412 +H 7.33219240 11.90453400 11.71196580 1.33454823 -0.86356054 0.50185187 +H 8.18679800 11.17314320 13.18606100 0.30867095 0.35590201 -0.77482006 +H 9.61501620 12.93265040 12.05318000 -0.01372961 1.13338447 0.24575175 +H 9.48846500 12.06725640 10.53975260 0.20415413 0.10477397 -1.31663166 +H 8.09257780 9.95621980 10.61710120 0.02310388 -0.03937313 0.14674513 +H 10.39829840 10.31133340 11.94004540 0.09573462 -0.40570553 0.02549923 +H 9.32629460 8.62441880 8.20086100 -0.91193688 -1.07378833 -0.06159357 +H 10.14688380 9.32402640 9.62776600 -0.29440168 0.11022864 0.01579177 +H 11.43418760 8.49357800 6.98118380 0.30297249 -0.00104129 0.17748276 +H 12.30926140 9.25337160 8.35181640 0.69153292 0.53306862 0.15729029 +H 9.97377600 10.59744620 6.84696080 0.00839142 -0.16690691 -3.31391093 +H 8.93234780 11.04230200 8.22486060 0.88864908 -0.21685738 -0.66506437 +H 10.72136140 11.30408140 8.25803400 -0.58937536 -0.28022914 -0.46022807 +H 11.72645760 7.33161040 9.56561860 0.01843323 -0.00781147 0.02282414 +O 8.22479920 9.92807440 11.58629600 -0.04466357 0.36392371 -0.10489236 +O 10.64084120 11.24304000 12.07028700 0.99704792 -0.37052733 -0.07100113 +O 11.67668300 7.27348780 8.59513140 -0.02220772 0.30504883 -0.12587051 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=1.0 energy=-116.33383305 stress="-0.00021373436957843796 0.00011015317394400467 -0.0002897133711564392 0.00011015317394400467 6.780528350598187e-05 -8.614299959706416e-06 -0.0002897133711564392 -8.614299959706416e-06 0.00027283563767253795" free_energy=-116.33383305 pbc="T T T" +C 8.31293020 11.23184280 11.89134340 -0.57931380 2.94569967 1.06649649 +C 9.63170180 11.87389560 11.49440880 -2.20097865 2.27218532 -1.15227558 +C 10.28764540 8.63593880 8.92548080 -0.78262946 -0.81786959 1.19032496 +C 11.12775800 9.21935060 7.87284540 -0.17838472 1.50787280 -2.45113816 +C 10.48232700 7.09834760 9.01465340 -0.69600579 0.88904973 2.66810253 +H 7.48733860 11.89676800 11.50161120 0.24267973 -0.40243430 0.09197648 +H 8.20935640 11.28243700 13.02753580 0.16962229 -0.38139175 -1.05306175 +H 9.67619640 12.93024060 11.78594320 -0.39292717 0.32126897 0.39563307 +H 9.74425860 11.95933500 10.40932760 -0.39636400 -0.30722477 -0.91103073 +H 8.17685740 9.86232060 10.52447240 -0.01385347 0.12142155 -0.98949019 +H 10.58105660 10.31756560 11.89192080 0.36834785 0.55085423 0.22353504 +H 10.49825440 9.12085820 9.92064640 0.02937450 -0.31741124 -0.68419891 +H 9.22618900 8.86545320 8.70711980 -0.00841076 -0.12218195 0.00417078 +H 12.17447460 9.05536160 8.06775040 0.80667324 0.09078958 0.27413619 +H 10.96947160 8.81179040 6.82465220 -0.16934855 -0.25101488 0.94129746 +H 11.50335980 6.84511320 9.31300500 0.27629018 -0.01276636 -0.16720960 +H 9.82798340 6.68771040 9.85721820 0.55775128 0.34283962 -0.98456685 +H 10.22546740 6.62214420 8.11070100 -0.33111733 -0.77611939 -1.34718655 +H 10.11097360 10.92581500 7.35421980 0.06716353 -0.49284619 0.05289179 +O 8.21612320 9.93543520 11.47495040 -0.13969557 -2.18296106 0.74979311 +O 10.70153160 11.29365560 12.01972700 2.93650297 -2.93377426 1.60092498 +O 10.97529800 10.66871440 7.72760440 0.43462367 -0.04398573 0.48087545 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=1.0 energy=-116.52353582 stress="9.409036309912431e-05 -0.00013656385142528726 7.0007412755776e-05 -0.00013656385142528726 0.0003882583305262521 -0.00015660602379450223 7.0007412755776e-05 -0.00015660602379450223 0.0004049861117534041" free_energy=-116.52353582 pbc="T T T" +C 8.29612320 11.19924440 11.79624980 -2.36678108 -1.08369085 1.60686178 +C 9.48875320 11.98210080 11.64656120 3.45984418 1.81894184 -2.75094026 +C 10.86149360 8.95847900 7.69434440 0.95837025 -0.49934540 0.60676058 +C 10.78010500 8.63948920 9.20775040 -2.44724573 1.18887249 -0.77756049 +C 9.90940220 8.16860460 6.80065500 1.70127974 -2.14242994 1.48434006 +H 7.41669180 11.85031720 11.82039100 -0.23839063 0.58852927 0.17834167 +H 8.30582420 10.68228580 12.77096180 0.11522939 0.07882152 0.11478072 +H 9.45068300 12.95068700 12.22115940 0.01504117 -0.85860864 -0.05006982 +H 9.61126980 12.35515540 10.51570320 -0.52543013 -0.49643377 1.63232167 +H 7.80348920 10.61734860 10.04507980 -0.12510541 0.02499635 -0.64715016 +H 10.95142460 10.62308060 11.29361840 -0.19928142 0.07792042 -0.14210579 +H 10.78272720 10.02032900 7.53085220 -0.43172149 0.86860973 0.10731996 +H 11.91979320 8.76998180 7.43690760 0.01143217 -0.27185462 -0.39459815 +H 9.71803140 8.84597960 9.53444400 0.73136959 -0.08812367 -0.02997720 +H 10.90182400 7.57240440 9.37530700 0.65918167 -0.47207177 0.31815951 +H 8.88647720 8.32105040 7.08025720 -0.92159863 0.28276316 -0.05289253 +H 10.12763740 8.35873460 5.76587940 -0.19030889 0.15108439 -0.76056443 +H 10.13902440 7.04596940 7.00715960 -0.48380848 1.38450141 -0.51027672 +H 12.49531460 9.32247980 9.81598860 0.89811725 -0.00000397 -0.00677367 +O 7.99065000 10.16706860 10.87625040 0.55988147 -0.58413810 -0.47627058 +O 10.73839880 11.31340620 11.96066720 -0.68565592 0.47513494 0.54824052 +O 11.57730020 9.52607260 9.99721380 -0.49441908 -0.44347478 0.00205333 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=1.0 energy=-116.70453831 stress="0.00041007734195493264 0.00011560556282959339 0.00012667871779245977 0.00011560556282959339 0.0002765052268574459 0.00016353253230544208 0.00012667871779245977 0.00016353253230544208 0.00046145393110956577" free_energy=-116.70453831 pbc="T T T" +C 8.29165920 10.97631660 11.79086480 0.24483633 1.42312928 -0.36051575 +C 9.47426520 11.85944600 11.44885840 1.69719875 1.91110113 1.35847572 +C 11.04675440 9.88663480 8.65370920 0.31260256 -2.69510055 -1.92342626 +C 10.42570040 8.48706720 8.29539660 -1.64564372 2.17968429 -0.50754093 +C 12.19819160 10.14638460 7.70416680 0.13004128 0.86597272 -0.50427075 +H 7.42914040 11.33384600 11.19247820 -0.19212564 0.02526500 0.30123315 +H 8.08827220 11.03332100 12.87562340 -0.14320402 -0.01833203 -0.17753276 +H 9.38183860 12.93175560 11.87377020 -0.21414688 -1.29487216 -0.67361820 +H 9.68717240 11.94434880 10.36629140 -0.37999980 -0.12118202 -0.00801331 +H 8.69885000 9.49538620 10.49984340 -0.08237160 0.20941617 0.94202387 +H 10.62748540 10.40083500 12.11572320 0.10834707 0.79125563 -0.04657298 +H 10.29577520 10.61523860 8.51858060 -1.12584056 1.09266767 -0.04944081 +H 11.36583680 9.86556080 9.65279300 0.54527818 0.12367141 1.78483963 +H 9.94864020 8.58223000 7.27599100 0.79675345 -0.31411965 0.48833338 +H 11.14015500 7.68951340 8.34993120 0.67756670 -0.64351236 -0.14937229 +H 11.84054040 10.20691880 6.64756600 0.20716557 -0.18859631 0.41617264 +H 12.62191140 11.13796080 7.93115060 0.16795848 -0.03997070 -0.07443142 +H 13.01873560 9.41674200 7.76896860 -0.11764807 -0.08784610 0.02151057 +H 9.61981240 7.62966200 9.84099220 -0.11558148 -0.29023307 0.50817043 +O 8.62850400 9.67369220 11.49021560 0.19507589 -2.22047340 -0.99795605 +O 10.73657140 11.39298700 12.08507720 -1.23315609 -0.76656497 -0.38133326 +O 9.27743480 8.18628980 9.13184760 0.16689361 0.05864004 0.03326540 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=1.0 energy=-116.61637474 stress="0.0007964219384020612 6.0248538611055995e-06 0.00017815751790053834 6.0248538611055995e-06 0.0003786661670902844 0.0001462560537695246 0.00017815751790053834 0.0001462560537695246 0.0001673772894439679" free_energy=-116.61637474 pbc="T T T" +C 8.47237000 11.19327220 11.65173040 1.08327981 -1.03862086 1.03754073 +C 9.81669740 11.88697220 11.29320940 -0.48408411 -0.68593295 1.73513159 +C 10.57536520 9.45071440 8.04200220 -0.12625839 0.27582076 -0.56028467 +C 10.54416220 8.38929680 9.10722660 -0.10863586 2.00590708 2.79336341 +C 9.47331440 9.19575160 6.96905760 2.38078984 -2.55595698 0.97960048 +H 7.61593100 11.90287820 11.65896580 0.19030163 -0.16119553 -0.15870613 +H 8.57576760 10.71416060 12.66047960 -0.05012077 0.76340283 -0.25897150 +H 9.85124500 12.81799180 11.85435140 0.01550363 0.45861177 0.36302587 +H 9.79863860 12.17923120 10.27407780 0.06376728 0.22787426 -1.75845778 +H 7.92597260 10.39243220 9.99134820 0.12964978 -0.63164057 0.23453293 +H 11.02636880 10.29601600 11.14964880 0.04207998 0.78590519 0.44160288 +H 10.35776140 10.45238740 8.46489620 0.28249498 -0.25861961 0.20095112 +H 11.62265060 9.48649860 7.61283420 -0.88509081 0.05244405 0.01202210 +H 9.56006880 8.36147760 9.65368780 0.65872190 -0.07620045 -0.54340253 +H 10.80764780 7.42712600 8.75187460 0.40081335 -1.29768705 -0.46438084 +H 8.50783380 9.16062600 7.40536380 -1.21304184 0.09320214 0.45366526 +H 9.56921460 9.88841660 6.21312000 -0.13855774 1.96346091 -1.81033588 +H 9.68394240 8.21162700 6.47025300 -0.33722730 0.37515455 0.34356382 +H 12.34760780 8.88191180 9.84668300 1.04393905 0.16636127 -0.33302551 +O 8.22717320 10.00786700 10.84955080 -0.50758395 1.07054302 -0.97453569 +O 10.99780500 11.17479500 11.65647340 -0.48274319 -0.79686796 -0.68461677 +O 11.49784080 8.76828080 10.26674840 -1.95799728 -0.73596586 -1.04828291 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=1.0 energy=-116.46079262 stress="0.0003238621218557729 0.00020261331727453955 0.0002344339850699187 0.00020261331727453955 0.0008941239320323504 0.0003718141260247255 0.0002344339850699187 0.0003718141260247255 0.0004245160746762034" free_energy=-116.46079262 pbc="T T T" +C 8.40398740 11.26822760 11.54254700 1.19970628 0.33225247 1.10222956 +C 9.77779280 12.00612060 11.78318100 -1.97452884 0.84091716 1.07705720 +C 10.14953640 8.12583700 8.33305180 1.30709440 1.31285170 -1.21014923 +C 10.88056220 9.52274380 8.45062280 -2.46044034 -1.36881355 3.58300106 +C 11.09581320 6.97555480 8.63624580 -0.22841449 -1.60282482 -3.75772113 +H 7.65418380 11.97464620 11.16197280 -0.13751694 0.01301986 -0.32650718 +H 8.07894960 10.95170680 12.55929060 -0.10214244 -0.36190587 -0.54254625 +H 9.67209260 12.83418360 12.56998140 -0.10918649 -0.92002442 -0.70120635 +H 10.01255320 12.54305420 10.86691780 0.73729330 -0.01594383 -0.71274907 +H 8.95607360 10.47144140 9.84340660 -0.02974938 -0.20793283 -0.10619414 +H 10.59042480 10.26130060 11.78903040 -0.03477235 0.22876917 0.11254994 +H 9.29228500 8.15691480 8.97923660 -0.63983949 -0.10009197 0.56581938 +H 9.79221540 8.05302120 7.27405720 -0.00124581 -0.13339005 0.45580884 +H 11.32223980 9.56975200 9.47005260 -0.15990667 0.04869902 -0.14201634 +H 11.67413940 9.62392180 7.82183740 2.30875644 0.35591036 -2.45345380 +H 11.48473100 6.92818520 9.59113620 0.78691622 0.18265946 2.43070500 +H 10.59601980 5.96881240 8.43204140 0.29247583 1.01255823 0.33214261 +H 11.99092460 6.93200480 7.90520160 -1.03588398 0.35240336 0.88857186 +H 9.57505840 10.51294260 7.42387300 0.67516679 0.87411448 2.70763792 +O 8.62609800 10.11707460 10.70674460 -0.31287800 0.57769087 0.43380498 +O 10.72605180 11.10567960 12.27677740 0.66962157 -0.52586798 -0.22463072 +O 9.97026840 10.65069700 8.39667380 -0.75052560 -0.89505082 -3.51215415 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=1.0 energy=-116.63223918 stress="0.0007254793977830088 0.000294917953405203 -0.0002445869168933014 0.000294917953405203 0.00026125841843266525 -0.00010588735835833763 -0.0002445869168933014 -0.00010588735835833763 9.676430050676223e-06" free_energy=-116.63223918 pbc="T T T" +C 8.24218000 11.34092940 11.72509280 -0.59964877 1.82818435 1.75737270 +C 9.62130400 12.08895160 11.71857240 -0.87482282 -1.94005647 -2.69183407 +C 10.93210460 8.21098340 7.93229600 -1.05636123 -0.68016780 2.11584262 +C 10.65493520 9.43287980 8.81650420 1.67986778 1.66377838 -1.27329305 +C 12.30108140 7.57978520 8.24336780 -0.55599924 1.08211115 -1.87010268 +H 7.45865960 11.92341800 11.21145080 0.08082659 0.28847532 -0.30267891 +H 7.85363180 11.28748440 12.79650700 0.56931445 -0.10007980 -0.80250557 +H 9.58262880 13.03901000 12.18520220 -0.05645882 1.11650694 0.86268851 +H 9.87133360 12.28182060 10.58511580 -0.09686811 -0.25683627 1.45035764 +H 8.49839540 10.08240780 10.25195680 -0.21632703 -0.12823158 1.00014832 +H 10.31341360 10.33589040 12.11735760 -0.18050258 -0.24047103 -0.08523332 +H 10.08225880 7.50342480 8.20169040 0.79200862 0.29460142 -0.52744619 +H 10.83638580 8.48399620 6.89888960 -0.03113820 0.15328162 -0.92064299 +H 10.83176820 9.22863720 9.87456360 -0.44810446 -0.16528752 0.24446208 +H 11.44891280 10.25980520 8.56472760 -1.05180430 -1.03411499 0.30727402 +H 12.36907060 7.24435920 9.23630700 0.08401777 -0.49237615 1.66720746 +H 12.45173120 6.73207500 7.57627760 0.24374211 -0.23335341 -0.15914192 +H 13.08224160 8.33699160 8.05504720 0.09422576 -0.22656968 0.04915879 +H 9.16970740 10.10739260 7.75575000 -0.78652384 0.51438637 -4.13706270 +O 8.29983900 10.04423520 11.24568740 0.68315764 -1.02097166 -1.50329119 +O 10.56697260 11.24752260 12.34037620 0.69153414 0.43708317 0.28070794 +O 9.33706340 9.99932960 8.63821160 1.03586455 -0.85989234 4.53801252 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=1.0 energy=-116.36110523 stress="0.0005514568609538407 4.805741701657965e-05 0.00025568172365132545 4.805741701657965e-05 0.0004641738185073884 4.0383063365194754e-05 0.00025568172365132545 4.0383063365194754e-05 0.0007360903627535944" free_energy=-116.36110523 pbc="T T T" +C 8.18350020 11.17196500 11.79439300 0.12114588 1.56271524 2.20359250 +C 9.42511340 11.97038180 11.52632260 1.48079128 2.45089340 -0.49541156 +C 11.53791500 8.86939320 8.45769600 0.48895415 -2.54607041 -0.82576981 +C 10.03741180 9.07594400 8.31488700 1.00082233 -0.22156960 0.46948710 +C 12.14762800 9.10100980 9.82236040 -0.43370475 2.01534095 0.61515794 +H 7.28307420 11.64424420 11.34580680 0.15045977 0.14083495 0.26484467 +H 8.11576600 11.15603700 12.94629320 -0.39950480 -0.13670672 -1.30674622 +H 9.36090760 13.03264480 11.93700380 -0.23172894 -0.99274312 -0.22768936 +H 9.61490400 12.13736020 10.42804960 -0.35020755 -0.33055082 0.26326024 +H 8.33586460 9.86908700 10.35582760 0.06632350 -0.12083126 1.95005558 +H 10.53142100 10.42506860 11.98929800 0.50392321 2.08682732 0.27603105 +H 11.73192920 7.77191340 8.19720440 -0.18448567 0.91269973 0.11686625 +H 12.05067780 9.40470700 7.67022640 0.40739925 0.61024382 -0.39966591 +H 9.58850960 8.47360640 9.09122460 -0.72627918 -0.58660871 0.18836765 +H 9.89269100 10.10073500 8.60173640 -0.68736807 1.26871229 0.01854801 +H 11.60910180 8.47707540 10.55821580 0.15646991 0.18631863 0.12696117 +H 13.22443360 8.84842820 9.86730560 -0.31422102 0.06932519 -0.10279408 +H 12.03203360 10.23169020 10.12172320 0.23057949 -1.80600376 -0.22209956 +H 9.94584620 9.33262200 6.41195560 -0.23243879 -0.25237700 -0.06084952 +O 8.34766000 9.87552360 11.38160000 0.04994408 -2.14689268 -2.61244831 +O 10.66103200 11.45006880 12.09196780 -1.40084974 -2.50060944 -0.32727031 +O 9.48978320 8.74097860 7.04569060 0.30397565 0.33705201 0.08757248 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=1.0 energy=-116.09990755 stress="-0.00030500777108830474 0.0001960062242346259 8.444969065423028e-05 0.0001960062242346259 -5.51358251351161e-05 -5.326036398995244e-05 8.444969065423028e-05 -5.326036398995244e-05 0.00016908691369165685" free_energy=-116.09990755 pbc="T T T" +C 8.40024300 11.05272220 11.62369540 2.67590639 -1.23491010 2.80047307 +C 9.64304200 11.84796380 11.31199380 -0.88635975 0.55621366 -1.13833738 +C 10.45143460 8.48587400 9.03038520 3.09627752 -0.29219285 0.46570043 +C 10.77770860 9.63348880 8.08957960 -0.60193640 -0.37835118 -0.53000362 +C 11.18587880 7.16613780 8.65438200 -2.27463786 0.82656156 -2.07092955 +H 7.52074560 11.52132880 11.39651520 -2.57504113 1.66552459 -0.73971904 +H 8.44092920 10.85889100 12.74402540 -0.35323326 0.01186397 -0.87161388 +H 9.68193280 12.75062040 11.89840720 -0.20242360 0.82688929 0.32712395 +H 9.56624320 12.11970360 10.23147180 0.28157957 0.30312223 0.24150474 +H 8.59777320 9.86537760 10.07723360 -0.08995821 -0.01313706 -0.18799897 +H 10.58779460 10.18585760 11.48411660 0.35373642 0.97824827 -0.00375460 +H 10.81410180 8.77844980 10.02307160 0.20535882 0.10851597 0.22470814 +H 9.43043060 8.35148620 9.18790680 -2.21324472 -0.50283594 -0.18904285 +H 11.85937000 9.69450800 7.91132240 0.05360825 0.20991217 0.15247015 +H 10.29863820 9.42918460 7.10474300 0.16551929 0.07913796 0.02879477 +H 12.22829140 7.32756500 8.54885820 1.35958917 0.11145209 0.21546260 +H 10.94384100 6.33239840 9.28816540 -0.02699778 -0.43772890 0.59670164 +H 10.82724340 6.89399900 7.60807960 0.33185207 -0.01878407 0.84637003 +H 9.35431880 10.77932880 8.80176380 1.35699089 0.45657235 -0.55064958 +O 8.47172800 9.77473000 11.03346360 -0.16117172 -0.97895444 0.07402307 +O 10.81196820 11.15822340 11.57627780 0.67067358 -1.79622186 0.39239537 +O 10.33212420 10.90401800 8.59258520 -1.16608751 -0.48089771 -0.08367849 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=1.0 energy=-132.98536666 stress="0.00024246945995630897 -0.00047119547882495233 0.0004410344470306728 -0.00047119547882495233 8.777610918437889e-05 -5.611385713212375e-05 0.0004410344470306728 -5.611385713212375e-05 0.0009517026339072643" free_energy=-132.98536666 pbc="T T T" +C 11.09817540 10.09292120 11.92848920 -4.64752046 -1.58929977 2.07911609 +C 12.29603020 10.68723420 11.55686440 4.82631561 2.78977390 -3.03476373 +C 8.12983180 9.68357720 8.59783320 2.36697304 2.49244634 -2.62884502 +C 8.48365280 11.14535760 8.97632660 0.76696503 -0.68774472 0.87874631 +C 6.88895940 9.21192960 9.14518220 -2.73146283 -1.52236153 2.56537458 +C 9.74316140 11.72215220 8.32343220 -0.21591966 -0.78517017 -1.72514530 +H 10.17829240 10.73426000 11.78433440 0.80376671 0.16431541 -0.02487917 +H 11.06571280 9.85042900 13.00863200 0.21635618 0.12349934 0.11199447 +H 12.53226620 11.65132240 12.10256580 -0.32024330 -0.82073856 -0.32831570 +H 12.24588520 10.97839380 10.41145820 0.10992938 -0.33024354 1.59338189 +H 10.37973820 8.94762220 10.44278700 0.13523980 0.16152405 0.31496049 +H 13.21074360 8.98923960 11.49772360 -0.80985555 -2.66078192 -0.71174203 +H 8.05108660 9.71704700 7.45622700 0.06178595 -0.30148425 0.79668792 +H 7.64658500 11.80344260 8.83334780 -0.79654891 0.37665472 -0.41662326 +H 8.61403320 11.13261360 10.07153600 0.12225152 0.02901336 0.18625066 +H 6.87912420 9.20074960 10.30420000 0.08556428 0.15560559 -1.41467996 +H 5.97313860 9.77959820 8.82069940 0.83758814 -0.07090226 0.11590812 +H 6.65211840 8.15892480 8.86023740 0.23571481 0.26907342 0.00717201 +H 9.55347580 11.85313660 7.18475860 0.50597090 -0.36749713 1.45802562 +H 10.64671440 11.08993840 8.50816560 -0.56674340 0.19437405 -0.33342534 +H 9.99071220 12.70503720 8.68655920 -0.03404893 0.71832562 0.39692966 +H 9.08812720 7.97147120 8.69729520 0.63500942 1.18625412 0.40523460 +O 10.84529220 8.84643940 11.31386340 0.05259690 -0.95630094 -0.79703032 +O 13.50370240 9.84028120 11.72215200 -0.42931074 3.11919401 0.79340504 +O 9.33423180 8.92404800 8.92016880 -1.21037391 -1.68752914 -0.28773764 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=1.0 energy=-133.43208054 stress="0.0007685528511738972 -0.000521966054892517 -0.0003001431513586096 -0.000521966054892517 0.0003170006498699248 0.0002019570725220259 -0.0003001431513586096 0.0002019570725220259 8.270560079314821e-05" free_energy=-133.43208054 pbc="T T T" +C 10.79723740 10.25903180 12.47947600 0.97668962 0.18162112 -1.55302773 +C 12.11761520 10.81527860 11.94974580 1.72319476 -1.66046589 1.23169237 +C 8.66696080 9.37161920 8.30773400 1.23021412 1.52628050 0.33216643 +C 9.01349400 10.80817820 7.85279060 -0.22197326 0.95808271 1.63008510 +C 7.52247700 8.83697460 7.53686800 -1.17328460 -0.01113529 -1.11501140 +C 10.19151080 11.47274680 8.66134180 -0.21349493 -1.57844522 0.04532581 +H 10.06866200 11.06889020 12.46985540 -0.48296042 0.25045615 0.09708485 +H 10.93277880 9.88490180 13.47518120 0.00659167 -0.35233308 0.89111979 +H 12.57562740 11.54176260 12.62060120 0.05993887 0.16682916 0.43040776 +H 12.03043700 11.28971860 11.01571060 -0.52120992 0.71063647 -1.65322496 +H 9.81938660 9.41175960 10.94324920 -0.76510146 0.51714336 -0.76696857 +H 12.68524560 9.00457640 11.46655560 -1.00447994 -1.55968896 -0.69079226 +H 9.60073300 8.79172980 8.16639280 -0.15359954 -0.29540553 -0.11762035 +H 9.28548660 10.73772920 6.81239140 0.00956041 0.17382254 -0.78978738 +H 8.09998720 11.48735940 7.99751880 0.84309326 -0.85136181 -0.43071173 +H 6.59174320 9.48239680 7.67358500 0.97114049 -0.60072095 -0.27901971 +H 7.80290460 8.75799140 6.44332840 -0.38154524 0.24840340 0.81694634 +H 7.27362480 7.81875240 7.83992180 -0.16041190 -0.35369913 0.16023738 +H 11.09280140 10.77522380 8.67207000 -0.73790871 0.79368933 -0.08432671 +H 9.86222720 11.58263420 9.71704500 0.22241683 0.16134321 -0.37519369 +H 10.46827700 12.44744260 8.24506740 0.04267005 0.01065372 0.00899831 +H 8.00381060 8.61978440 9.98570100 -0.66994858 -1.27956181 0.48779015 +O 10.43674800 9.16843360 11.63686440 0.44190730 -0.84954935 0.97402111 +O 13.17846140 9.74470880 11.77618720 -0.41384422 2.58386007 1.07492266 +O 8.40946720 9.43572820 9.72982520 0.37234533 1.10954526 -0.32511357 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=1.0 energy=-133.16404433 stress="-8.234311890915343e-05 0.0002906417144992958 -0.00021497762202273176 0.0002906417144992958 0.00011813565841791618 0.00024402621092097768 -0.00021497762202273176 0.00024402621092097768 -3.076579033801365e-05" free_energy=-133.16404433 pbc="T T T" +C 11.18365780 10.50322300 12.24755160 -1.47247606 -0.54228529 -3.49909162 +C 12.39217560 11.12140780 11.60727640 -1.11612281 2.54837958 -0.77994460 +C 8.11407360 9.81372280 9.14503840 1.18956114 -1.12095951 1.26795442 +C 8.31969420 9.16130700 7.81941660 -2.23700887 0.59359136 -1.65646749 +C 6.87582040 10.60937220 9.28929920 -1.91029863 0.02255823 -0.14503632 +C 9.54580620 8.37001380 7.60861300 0.87519289 -0.06829578 -0.31656741 +H 10.32745380 11.21864420 12.37459340 0.48395596 -0.28202329 -0.19656047 +H 11.38116060 10.04987920 13.15657960 0.58238029 -1.01202453 2.11736892 +H 12.69965260 11.96319260 12.23280620 0.37941354 0.27996308 0.35517049 +H 12.11737060 11.63452140 10.61318120 -0.16133029 -0.54794405 0.80009002 +H 10.39898580 9.69804460 10.59222460 -1.65089214 1.71575195 -3.19271980 +H 13.02489920 9.41409120 11.13080240 0.68095013 0.91898847 0.23509993 +H 8.16587540 9.02614200 9.96296600 -0.23802652 0.35872163 -0.54114906 +H 7.41423860 8.55671820 7.62142100 0.05314832 -0.27217978 0.14680156 +H 8.19298120 9.96420080 7.03347360 0.42661957 -0.34811601 0.45082693 +H 6.85741220 11.43536840 8.56292980 -0.02189826 0.02510530 -0.14282906 +H 5.93508500 9.97564280 9.10379580 1.10569208 0.72549197 0.33060200 +H 6.80411200 11.06647740 10.29501920 -0.09271283 -0.20864271 -0.09440617 +H 9.70415880 7.59405700 8.32698220 -0.11108991 -0.83795447 0.81090303 +H 10.42070600 8.98127800 7.66579200 0.88140926 0.83443543 0.26996987 +H 9.64992680 7.92296300 6.63002240 -0.45436091 -0.33117565 -0.63305869 +H 9.05102360 11.41335040 9.86986380 -0.04363950 -0.01367037 0.01006297 +O 10.78728980 9.34561320 11.34280240 1.94608244 -0.65925207 4.45114169 +O 13.45639080 10.28289600 11.41178580 0.39038706 -2.45451773 -0.26432088 +O 9.28378980 10.63224920 9.33711260 0.51506403 0.67605424 0.21615976 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=1.0 energy=-133.19729356 stress="0.0001557737560016205 -0.00023981470270621492 4.155689150348136e-05 -0.00023981470270621492 -8.616111245654747e-05 -0.0002288288976635653 4.155689150348136e-05 -0.0002288288976635653 0.0003820507315194497" free_energy=-133.19729356 pbc="T T T" +C 10.96543840 10.47377940 12.27225100 2.16282357 -1.20187748 -0.03047520 +C 12.22705820 11.05708300 11.57815840 -0.22861630 0.69918681 1.61687756 +C 8.43874020 10.41261360 8.73282740 0.63252942 -0.17744927 1.42922168 +C 7.97646520 9.17727340 8.08150020 -1.80138219 -0.18757119 -2.52978333 +C 8.35002280 11.67579660 7.93500180 0.73599838 -3.35620401 -3.39288928 +C 7.99245380 7.92032600 8.85951120 0.73595425 -0.84291563 2.06463426 +H 10.17339240 11.15387140 12.15941040 -1.56641137 1.28805376 0.12438778 +H 11.18979920 10.22862160 13.34106460 -0.10983750 0.53837356 -0.44534896 +H 12.53649160 11.97036420 12.20886600 -0.18233037 -0.85600800 -0.98913455 +H 11.99840500 11.38975560 10.53007820 0.11817829 -0.13595236 0.31478406 +H 10.25313580 9.40667780 10.77051840 0.57623657 -0.32194041 1.23842019 +H 12.96691380 9.21036220 11.46435160 -0.10078159 1.08039387 0.13641873 +H 7.86668760 10.51472340 9.64244400 -0.56833437 0.30329385 0.86739410 +H 6.94033040 9.35870680 7.63498080 0.72776737 -0.08017623 0.65693199 +H 8.55948240 9.02131480 7.18406080 0.64336782 0.02590156 -0.68965368 +H 8.94812660 11.46629720 6.96360260 -0.57861259 0.61509760 1.16063330 +H 7.35104120 11.84556560 7.59566140 -1.05005546 0.23473405 -0.10637449 +H 8.71617920 12.49352620 8.41099920 1.20486995 2.69487507 1.59095436 +H 7.35807960 8.01402800 9.75054540 -0.11962939 0.05447080 0.26482650 +H 9.01455140 7.67208760 9.26775100 -0.63421892 0.22047622 -0.43095326 +H 7.62525140 7.02100540 8.36984620 -0.05638260 -0.05471304 -0.60904733 +H 10.26595020 10.95295460 9.24770980 0.60974589 0.76307519 0.07867121 +O 10.66245880 9.21824760 11.69576220 -0.95042632 -0.36226996 -1.59332646 +O 13.29536020 10.13727220 11.64797700 0.27954202 -0.74811855 -0.35131914 +O 9.81119880 10.11334880 9.19000100 -0.47999454 -0.19273623 -0.37585002 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=1.0 energy=-132.79374059 stress="0.00039096150316263563 0.0002497581382757873 0.00013118652916995554 0.0002497581382757873 0.000713034696155766 -0.00039194555197444064 0.00013118652916995554 -0.00039194555197444064 0.00044724365010532054" free_energy=-132.79374059 pbc="T T T" +C 10.94102440 10.97966540 11.87844760 -2.74352261 -1.53025369 -0.67841806 +C 12.29040780 11.34629400 11.34921680 0.33238522 -0.27999150 0.89417923 +C 8.14134220 9.69676320 8.14542960 -1.01165135 -1.23442232 -0.48567700 +C 9.36537500 8.89910280 8.57446560 1.31127400 2.42621663 1.26404407 +C 8.34056360 10.49023940 6.80349820 -1.25345326 -2.05226101 2.11882546 +C 9.18851460 8.06435920 9.84805280 -1.50944001 -0.56527225 -2.23513863 +H 10.30286640 11.87405140 12.17677640 0.76974712 -0.67192341 -0.05518108 +H 11.34620900 10.36623660 13.74227780 1.32958327 1.93503537 3.22286240 +H 12.77932800 11.90999960 12.18904440 0.33739589 -0.17271291 -0.44992472 +H 12.20180660 11.99290280 10.49273600 -0.05982629 0.54924742 -0.56499570 +H 10.27662440 10.41854500 11.04652840 1.45210770 1.04536250 1.66216123 +H 12.83096840 9.52351120 11.64821320 0.29020712 0.48836987 -0.78350805 +H 7.28618960 8.89001880 8.04728620 0.92679848 1.29723424 -0.11295658 +H 9.74061200 8.30190520 7.77497960 0.22044441 -0.67509437 -0.96486475 +H 10.19189180 9.71355600 8.74710780 -0.96151638 -1.19177320 -0.15346140 +H 9.06917100 11.21673140 6.98339360 1.53977381 1.24066589 -0.09640545 +H 8.52608180 9.77764920 6.03756580 0.75549061 -0.60747657 -1.03162339 +H 7.41515740 10.94164900 6.54626320 -1.16559590 0.81795587 -0.27283814 +H 8.44123180 7.25110400 9.58934960 0.50368398 0.59219132 0.60131814 +H 8.85091520 8.66408740 10.65094460 -0.68445906 0.66644327 1.06298540 +H 10.09449980 7.61142040 10.13341080 1.43163828 -0.78289421 0.37932137 +H 6.95499520 11.05331940 8.95885520 1.65880597 -0.79742892 0.65436735 +O 11.03905840 9.97832100 12.97899280 -1.37315353 -1.00431425 -4.34369603 +O 13.02946360 10.19112960 10.92759260 -0.36019811 -0.34489245 1.09931143 +O 7.82347220 10.58842620 9.23144160 -1.73651938 0.85198871 -0.73068710 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=1.0 energy=-133.08952231 stress="0.0008326947557965516 -0.00012845367815767845 5.213649289070939e-05 -0.00012845367815767845 0.0008386972588134773 -8.627325989252133e-06 5.213649289070939e-05 -8.627325989252133e-06 0.0004899840191201971" free_energy=-133.08952231 pbc="T T T" +C 11.17385980 10.53785300 12.35956420 -0.98728487 -0.48497577 2.07277318 +C 12.33365500 11.03719700 11.58483440 0.52067806 0.58468065 -1.65311759 +C 8.63475580 10.33520140 8.24707540 -0.03967799 -0.84073173 0.17213501 +C 8.90453080 9.03578320 9.01667280 1.57105041 -0.64299525 -0.12196350 +C 9.17671580 11.56827520 8.97171120 3.05293839 -2.54499479 -1.49615413 +C 8.41210940 7.72910140 8.34935980 -0.12635808 0.47347996 -1.43660049 +H 10.24786400 11.18798740 12.29714360 0.78369388 -0.29810190 -0.13833665 +H 11.45879600 10.47862880 13.45638100 -0.22714083 0.18905007 -0.83189048 +H 12.59181360 12.06297720 11.93231800 0.18552935 -0.41546182 -0.01566932 +H 12.02958080 11.16673580 10.47807940 0.40034343 -0.25453094 1.00393494 +H 10.35222220 9.21667380 11.23765760 -1.11056626 -0.21960946 -1.84039582 +H 13.08896380 9.24040340 11.65655560 0.59357573 1.23128789 0.09571361 +H 9.03988460 10.19384900 7.22422640 0.32642630 0.31200523 0.06943296 +H 10.03834240 8.93532940 9.13987060 -0.97580969 0.19234579 -0.10854016 +H 8.49488700 9.11607580 10.02912740 -0.26179971 0.10891999 0.22886918 +H 8.77013720 11.58626200 9.93623300 -0.52699842 0.35255106 1.73526237 +H 10.34323500 11.46719980 8.96109680 -1.70698014 0.24137797 0.41673259 +H 8.97938360 12.40980360 8.39340240 -0.61280056 1.98591819 -0.89343531 +H 8.89745240 7.65106980 7.29276160 -0.57683913 -0.13011385 1.55596549 +H 7.29880920 7.78359100 8.15380100 0.91182389 -0.18041549 0.35191310 +H 8.66951700 6.83606860 8.96839000 -0.17155796 0.44042538 -0.44757759 +H 6.92554520 11.19033000 7.61709860 0.60562588 -1.41865299 0.92706614 +O 10.84072060 9.16485580 12.03650520 1.07291487 0.36083576 1.42259321 +O 13.48689700 10.17024460 11.70990720 -1.22399366 -0.70451346 -0.12893136 +O 7.21916360 10.37119040 8.14440400 -1.47679288 1.66221952 -0.93977937 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=1.0 energy=-132.65312654 stress="0.00038780230090347854 -0.00011562566048897873 -0.00021175292136680767 -0.00011562566048897873 -0.00033454905223392965 -0.00015506432110833608 -0.00021175292136680767 -0.00015506432110833608 -7.059821528510473e-05" free_energy=-132.65312654 pbc="T T T" +C 11.43179820 10.16583920 12.45249500 0.72681516 2.27312756 1.09508315 +C 12.35958000 11.02967960 11.56522520 -1.30070926 -3.47437811 -2.22159313 +C 8.37997400 9.40888300 8.28916380 -0.10096767 -2.55164775 -0.45888130 +C 9.15491200 10.51226240 8.92406940 -2.18440886 3.07795692 -1.59043733 +C 8.98268120 9.00942680 6.93136420 0.20760638 -4.95626554 2.08404599 +C 8.56913680 10.94841660 10.22190140 -1.43217602 1.77608827 0.83792238 +H 10.56959860 10.76009160 12.80161940 -0.12588764 0.31253360 -0.09551192 +H 11.99294140 9.93305160 13.36649380 0.13058808 -0.30442937 0.09902634 +H 12.65573140 11.87246640 12.07456640 0.94294957 2.22385304 1.14693295 +H 11.76961880 11.28284700 10.62381080 0.53477068 0.16513439 0.69265462 +H 10.43420880 9.15985820 11.18739200 -1.81145788 0.50828683 -2.05728967 +H 13.18250480 9.33255420 11.06102780 0.02847444 -0.08603766 -0.05110486 +H 8.41829100 8.49995920 9.00099540 0.04229456 0.77885465 -0.66980946 +H 10.17892400 10.31007180 9.00475320 1.82524960 -0.70391836 0.02586864 +H 9.07448340 11.44372620 8.20830320 0.28731053 -1.38943542 0.86582107 +H 8.88232160 9.75744400 6.26909180 -0.21185331 2.99621573 -2.56194881 +H 10.06195640 8.70359120 7.05954520 -0.73659318 0.31876098 -0.21160495 +H 8.44252720 8.05862340 6.46090380 0.86851714 1.66475947 0.97232949 +H 8.48332200 10.15864580 10.93111260 0.16707813 -1.13704990 0.92823243 +H 7.49048820 11.29234260 10.14495820 0.94308568 -0.22709308 -0.33420237 +H 9.09304840 11.78962480 10.72961800 0.05363673 -0.33872465 -0.34959501 +H 6.51188620 9.08681740 7.73250560 -1.55166515 -2.79496429 -1.42280664 +O 11.02359960 8.99490780 11.88167180 1.46829530 -2.37157992 1.02547413 +O 13.52977960 10.23727420 11.17627100 -0.58383470 0.74522372 0.38261698 +O 7.00559460 9.76123320 8.10110940 1.81288168 3.49472887 1.86877730 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=1.0 energy=-133.16777305 stress="-0.00023624775513888215 0.0005340378138664699 -0.00013753375697741303 0.0005340378138664699 0.0004496080523508785 1.2217635525243088e-05 -0.00013753375697741303 1.2217635525243088e-05 0.0008586460394816417" free_energy=-133.16777305 pbc="T T T" +C 10.93392580 10.56648840 12.33140100 3.88669070 -2.64035573 2.37037826 +C 12.10999460 11.01481420 11.46807920 -2.14460621 1.82358816 -1.15952225 +C 8.93923420 9.24525520 8.62754980 -0.77543703 -1.14913988 0.11245644 +C 8.62021740 10.50725200 7.82895520 1.28430987 -1.24491329 -1.34157190 +C 8.21053320 7.98463060 8.14354900 -0.23101148 0.73858283 -2.08444894 +C 9.45445460 11.68865900 8.26143420 -1.61278702 2.00101251 0.16886791 +H 10.14379580 11.21278820 12.29448020 -2.43737855 1.91123085 -0.16285325 +H 11.36357460 10.50344400 13.41210440 -0.85425592 0.21348010 -1.23631706 +H 12.50717140 11.98882700 11.82533760 -0.26580444 -0.07195692 -0.14712185 +H 11.66712100 11.14964920 10.42494380 0.34773102 0.27030746 0.46770495 +H 9.95720520 9.28449700 11.31235020 -1.55188316 -0.23864985 -1.68123071 +H 12.70351140 9.20265960 11.42411740 0.93225006 1.82191362 0.01455899 +H 9.97636400 9.00565460 8.57692860 1.38229186 0.09297595 -0.02914716 +H 8.86329160 10.26429740 6.71758320 -0.48627843 0.30091106 1.43298059 +H 7.55604960 10.64385500 7.90755840 -0.88098865 0.49917439 -0.07667018 +H 7.13512820 8.17160060 8.12325200 -0.47583584 -0.04072709 0.25728217 +H 8.43449180 7.76838320 7.05264440 0.07173241 0.27619690 0.81436947 +H 8.40982540 7.06820220 8.66900740 0.30181831 -0.36223415 0.71345262 +H 10.50241620 11.49746460 8.14913660 0.91977401 -0.19801776 -0.01736492 +H 9.23963560 11.97126340 9.33928800 0.27854985 -0.22305577 -0.95156725 +H 9.20282800 12.60508500 7.60630780 0.34224419 -1.05878162 0.90049688 +H 7.70082460 9.51466320 10.18058040 1.80651756 -0.24890473 -0.12680181 +O 10.57447200 9.20176720 12.02012220 1.42825921 0.53664930 1.42525840 +O 13.14370700 10.14218720 11.42546120 0.73347990 -3.66971269 0.23362111 +O 8.70473120 9.38468100 10.05012260 -1.99938223 0.66042636 0.10318952 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=1.0 energy=-133.25001735 stress="0.0002807479114102924 -0.00031273025301655936 1.582817379231103e-05 -0.00031273025301655936 -0.00021458164820076746 -0.0002022429835720644 1.582817379231103e-05 -0.0002022429835720644 0.0001447737640087277" free_energy=-133.25001735 pbc="T T T" +C 11.00702860 10.69345140 12.24366960 0.14335054 0.25769484 2.43654458 +C 12.12504320 11.20566660 11.41489980 0.13486354 -1.96978094 -2.58473695 +C 8.84921040 9.31590080 8.24103640 -0.89737346 2.69661652 -0.33533249 +C 7.91418420 10.51920100 8.51126060 1.78159573 1.53719894 -1.16718354 +C 8.11499120 8.29686060 7.47594740 -1.02321426 -2.77208198 -1.92646698 +C 8.57648780 11.74850480 9.13728000 1.91145824 -1.05720719 0.10118939 +H 10.13757520 11.38702860 12.24867760 0.13911781 -0.05645855 -0.01090377 +H 11.39762140 10.57672880 13.30014540 -0.38103949 0.54921473 -0.55070132 +H 12.52261640 12.12298380 11.70743980 0.42571639 1.99916468 0.72839971 +H 11.77587420 11.28912520 10.32573460 0.22737889 0.09533108 0.84167446 +H 10.17692640 9.39569740 11.08739900 -0.33666369 -0.25906580 -0.47404967 +H 12.87162260 9.43296700 11.43484680 -0.51043077 -1.38124826 -0.01237804 +H 9.70235080 9.74471720 7.68599700 0.13951151 -0.25168121 -0.37564369 +H 7.47830040 10.92353460 7.59639220 -0.07608683 -0.47316169 -0.67857023 +H 7.10908460 10.25306820 9.09910180 -1.96341964 -1.06032481 1.55408357 +H 7.17414200 7.87624380 7.96522220 0.91706985 0.73844539 -0.14187186 +H 7.78624060 8.61190100 6.42044040 0.53046386 -0.05096547 1.30962894 +H 8.75549660 7.36644380 7.29809620 -0.44432600 0.82713381 0.12499358 +H 9.45756640 12.08559440 8.51136300 -0.76863437 -0.06259242 0.49670660 +H 8.97646200 11.47859140 10.12811800 0.17286941 0.05392315 0.00540455 +H 7.90624660 12.55742440 9.32834420 -0.73749473 0.80609217 -0.18375124 +H 9.72655580 8.01429860 9.33627820 0.29675645 -0.52027891 0.14721950 +O 10.64478320 9.37308340 11.94085140 -0.14861908 -0.57917443 -0.45178720 +O 13.25482360 10.30190060 11.45101000 0.28068595 1.36573107 0.07548624 +O 9.30864260 8.87038700 9.48472060 0.18646415 -0.43252471 1.07204586 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=1.0 energy=-133.15195729 stress="0.0003982317503056652 -0.00022901681077881826 1.9660173286183554e-05 -0.00022901681077881826 -0.00011325469217582032 9.49723320291755e-05 1.9660173286183554e-05 9.49723320291755e-05 0.0006690380174595044" free_energy=-133.15195729 pbc="T T T" +C 10.89366860 10.46025640 12.16996260 0.80617551 -1.11253919 -2.18905079 +C 12.15656140 11.01911760 11.58237940 1.10504617 2.58397379 -1.73202898 +C 8.66191320 10.30847560 9.02264300 -1.04359731 1.17320676 -1.68415589 +C 7.66806460 9.44774560 8.20360760 0.96740782 -0.88656522 1.70756330 +C 8.63132540 11.70805320 8.45979840 2.98486162 1.19283951 -1.17644042 +C 7.69111500 8.01994880 8.73989320 -0.31798179 -1.00593768 1.15141928 +H 10.04938400 11.13184200 12.01232640 -0.38877389 0.15230957 -0.07822391 +H 11.06667500 10.28666480 13.18881440 -0.00889785 -0.27579386 1.93815831 +H 12.44527300 11.98766240 12.09940720 -0.16334484 -0.77552817 -0.25076598 +H 12.00244280 11.38159580 10.44969760 0.00865788 -0.78252086 1.72123598 +H 10.42539380 9.22469060 10.64873040 0.15121416 0.20036690 0.11557902 +H 12.96447460 9.31478480 11.52588800 -1.34009287 -3.59416984 -0.51340959 +H 8.28673920 10.39812260 10.04439980 0.26817843 -0.47152859 0.63830821 +H 6.66061540 9.84516060 8.28114180 -0.36699612 0.33499319 0.07186995 +H 7.96301660 9.43850360 7.17529180 0.31072867 0.17910955 -1.03552345 +H 8.95878500 11.75577100 7.36167000 -0.21977284 -0.41701118 1.02851111 +H 7.68781260 12.17191100 8.43899540 -1.66136438 0.55464923 0.35457704 +H 9.35864260 12.43461580 8.97294600 -0.81677058 -0.85679437 -0.25385512 +H 7.33469320 7.96390300 9.83342440 0.52709578 0.19156565 -1.19540549 +H 8.69680840 7.50903380 8.69258600 -0.71863891 0.62556348 -0.01903520 +H 6.98019820 7.38491700 8.18897580 0.04934335 -0.05649259 -0.08214725 +H 10.63258200 10.39822700 8.65984420 0.38042563 0.89791333 -0.24794756 +O 10.74780920 9.14256980 11.58166220 -0.67305920 -0.04468307 0.26240474 +O 13.30104220 10.15723960 11.64129060 0.57752353 3.65071307 0.70572231 +O 9.97337520 9.76471400 8.93198300 -0.41736798 -1.45763942 0.76264037 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=1.0 energy=-67.62818407 stress="0.0001612907445066621 0.0002157962084276096 -0.0002051767799706493 0.0002157962084276096 -3.9935241326921753e-05 -4.6230046699230935e-06 -0.0002051767799706493 -4.6230046699230935e-06 -0.0001765287461620661" free_energy=-67.62818407 pbc="T T T" +C 8.82681700 10.49898880 10.56752640 2.00793140 -0.06458988 2.50459687 +C 10.19977960 11.24895160 10.58869320 -1.92124425 0.16063851 0.16847668 +H 8.22425600 10.89156460 9.79617400 -1.14167842 0.44366112 -1.21960848 +H 8.34690460 10.63955260 11.58456640 0.19797483 -0.09387990 -0.91667380 +H 10.01478040 12.26398200 10.88531980 -0.22272040 1.08155647 0.25063564 +H 10.62816540 11.29609000 9.61474220 0.43973406 -0.16724580 -1.50530308 +H 9.41797520 8.99709280 9.53769920 0.37945362 -0.44703522 -0.55514236 +H 10.88791720 9.75708220 11.54530860 0.05679486 -0.02758514 -0.04067854 +H 11.26173820 8.43307800 7.96596700 0.83344595 -0.51227948 -0.14856273 +H 9.93282540 8.51800480 7.15887540 -0.35709302 -0.54321420 -1.06873075 +O 9.11512040 9.10405080 10.45330000 -0.60475012 0.02726124 0.20846912 +O 11.08862280 10.71474820 11.49502580 0.86056141 -0.91040871 1.14856744 +O 10.39267960 8.81988760 7.93058400 -0.52840993 1.05312100 1.17395400 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=1.0 energy=-67.62757275 stress="0.00012981193664912577 -8.00029149944765e-06 4.646024603881175e-05 -8.00029149944765e-06 0.00043857938686506145 -0.00011045669853279637 4.646024603881175e-05 -0.00011045669853279637 0.0005021656598623112" free_energy=-67.62757275 pbc="T T T" +C 8.89654760 10.49513100 10.85598500 0.08119539 -2.43443638 4.04129368 +C 10.08621320 11.17777400 10.31198440 -0.07002779 -0.48890316 -1.26498813 +H 7.98222560 11.04063520 10.72937400 -0.83858735 0.49967149 -0.54320099 +H 8.99123740 10.35847340 12.01962280 -0.03944327 0.55602150 -1.54305370 +H 10.27399960 12.08484560 10.84789520 0.31413442 0.87162760 0.55729719 +H 9.82176080 11.43534200 9.27750940 0.33166924 0.25327535 -0.38706698 +H 8.93582840 9.14352340 9.47619760 -0.15701402 -0.78827211 0.73892286 +H 10.97589360 9.44490740 10.67061500 0.14503862 1.15571819 -0.35588721 +H 10.58498800 8.51548880 7.40113940 -0.16556287 0.51195486 0.48706951 +H 10.88575400 9.55441480 8.58844980 -0.13669074 -0.20807219 -0.34319384 +O 8.80059500 9.08203400 10.47572000 0.18920843 1.44931660 -1.65079600 +O 11.24912960 10.34224740 10.29480020 0.03675717 -1.13393424 0.44042398 +O 10.19151940 9.23385060 7.94918420 0.30932277 -0.24396751 -0.17682037 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=1.0 energy=-67.5337271 stress="0.0003691835046904212 -0.00013922835791263595 0.00011387923006197446 -0.00013922835791263595 0.0003525859900002356 -0.00013990433831700562 0.00011387923006197446 -0.00013990433831700562 -0.0001709461906036571" free_energy=-67.5337271 pbc="T T T" +C 8.92127400 10.43155380 10.80338480 -1.24856627 1.73715674 -2.80526172 +C 10.16179320 11.27844180 10.40661480 0.28763754 -3.25363086 2.20776228 +H 8.03310000 11.01455000 10.33709200 0.65615018 -0.67752719 0.70732328 +H 8.75733140 10.38011040 11.85943120 0.12244478 -0.14584885 0.92108035 +H 10.20898940 12.18015800 10.97377120 -0.00630351 0.99208433 0.58427097 +H 10.19797800 11.49811560 9.37230660 -0.02485316 0.22474069 -1.57127920 +H 9.13251600 9.11610240 9.35257260 0.49626211 0.17554080 -2.15369924 +H 11.06993920 9.55426760 10.80782680 -0.81612006 -1.64452155 -0.14608736 +H 10.60366240 8.14555140 7.70625140 -0.30382250 0.61343137 0.04050168 +H 10.89908180 9.66425320 7.85642540 -0.06247092 -0.11492068 0.02724229 +O 8.95049520 9.10793920 10.27568880 -0.26707308 -0.05479104 2.72505660 +O 11.31878280 10.46322220 10.81079520 0.75674648 2.65569516 -0.34665129 +O 10.16257680 9.02755960 7.77087260 0.40996842 -0.50740893 -0.19025864 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=1.0 energy=-67.51773906 stress="0.00011020021619828646 -0.00015620050046357537 0.00017001178051393023 -0.00015620050046357537 0.00021197339019366125 -7.312397926609416e-05 0.00017001178051393023 -7.312397926609416e-05 0.00016531794095693748" free_energy=-67.51773906 pbc="T T T" +C 8.86689380 10.53524920 10.83978380 -1.64943035 0.61448236 0.55666502 +C 10.10444780 11.31494040 10.54053740 1.21204892 -3.74842552 -2.57435513 +H 8.00798300 11.13323000 10.42918660 0.11721339 -0.41734341 0.13971930 +H 8.74805240 10.50343900 11.92375040 -0.18723659 -0.10610734 0.36827949 +H 10.12774820 12.26179500 10.96051440 0.11884380 1.97125279 1.22486135 +H 10.12717400 11.44421440 9.39127340 0.39078380 -0.05947839 1.10010364 +H 9.06232560 9.19980840 9.46316000 0.03555837 -0.42914998 -0.56838860 +H 10.94858540 9.57463580 10.98895960 -0.27140446 -0.12775106 -0.04823815 +H 10.45560800 9.39811140 7.29366780 0.60077829 1.62469038 -1.41519469 +H 10.90179780 8.44465540 8.33798420 0.88434248 -0.47966980 0.65824313 +O 8.82718680 9.16517740 10.40876340 0.44383731 0.83983997 0.12905672 +O 11.25103240 10.49929620 11.00249180 -0.22812052 1.39935452 -0.34948724 +O 10.13115040 8.72495060 7.85465100 -1.46721445 -1.08169451 0.77873517 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=1.0 energy=-67.36839939 stress="1.2294618298801731e-05 0.0001567937122154267 -1.4140875422765378e-05 0.0001567937122154267 0.0004961065089085589 -1.4737576178218067e-06 -1.4140875422765378e-05 -1.4737576178218067e-06 0.00020117006815332505" free_energy=-67.36839939 pbc="T T T" +C 8.90862560 10.51138080 10.73016980 1.18677574 -2.78484802 3.53061216 +C 10.16000980 11.24944780 10.48359620 0.06687649 0.59136362 -3.08619379 +H 8.05657000 10.97312900 10.36124680 -1.88366194 1.08196821 -1.04438777 +H 8.77829780 10.37146260 11.87803460 -0.00558004 0.35864916 -1.41367841 +H 10.12362260 12.23404960 10.90339100 0.02649541 0.95403522 0.47899204 +H 10.16304280 11.39703480 9.31559720 0.23496517 0.05939851 1.22826949 +H 9.15849420 9.11221260 9.37459480 0.41319959 -0.03701391 -3.19671689 +H 11.08101840 9.59699060 10.84290000 0.51101394 1.99446192 0.07546488 +H 10.76827100 9.56639640 7.57310120 -0.69074501 -1.13092148 0.20489262 +H 10.55130640 7.99298580 7.86215220 -0.21816363 1.01005685 -0.23663935 +O 9.05432140 9.13487520 10.29490620 -0.57478066 0.38120435 3.10445613 +O 11.32409600 10.60574340 10.88741600 0.00287812 -2.57849306 0.39463747 +O 10.07684560 8.84931580 7.68498500 0.93072683 0.10013864 -0.03970856 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=1.0 energy=-67.56266663 stress="0.0002090719809859305 -9.501267714416522e-05 0.00013385074230637533 -9.501267714416522e-05 0.00024234760073213522 -4.914342712146509e-05 0.00013385074230637533 -4.914342712146509e-05 0.0005827521372355304" free_energy=-67.56266663 pbc="T T T" +C 8.88282220 10.48323440 10.75054700 -2.75511329 0.61781759 0.86526540 +C 10.16485660 11.08516200 10.40888220 1.25428194 2.60722553 -1.43392195 +H 8.00156160 11.19182800 10.42514280 1.31733609 -0.67774866 0.33844077 +H 8.74149500 10.41068580 11.87246760 0.23615662 -0.12290708 -0.67126368 +H 10.34678440 12.02156340 10.98920140 -0.30248339 -0.18500516 -0.03086310 +H 10.17667080 11.43158880 9.31927880 -0.08741924 -0.42770188 0.88731901 +H 9.14070700 9.10815280 9.31946120 -0.35125325 0.24067724 0.78056540 +H 11.09493540 9.55088100 11.26829500 0.50352976 1.50140401 -1.57826555 +H 11.02437540 9.12196340 7.42051460 0.71991904 0.59331852 -2.24078758 +H 11.16273460 9.31393420 8.90938520 -0.67412971 -0.70946134 -0.33601513 +O 8.70945560 9.20707980 10.22449280 0.12056830 -1.15560905 -0.89945432 +O 11.30880400 10.26256300 10.54685580 0.01988859 -2.37019828 1.63753816 +O 10.62647960 8.81360160 8.20530040 -0.00128147 0.08818856 2.68144257 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=1.0 energy=-67.62944399 stress="0.0004957971173011889 0.00023650792620528546 -4.782319190361263e-06 0.00023650792620528546 -1.1169873388281064e-05 -7.246148676294553e-05 -4.782319190361263e-06 -7.246148676294553e-05 0.00024310071370628258" free_energy=-67.62944399 pbc="T T T" +C 8.83631600 10.56472820 10.90520640 0.78624815 1.36382329 -3.05930848 +C 10.20741100 11.09541900 10.35309000 -1.88489641 2.82700924 -0.38235418 +H 8.03066220 11.26831460 10.55877920 0.37648297 -0.19612926 0.09702930 +H 8.83023960 10.57273740 11.93424680 0.00868343 -0.16605366 2.78620240 +H 10.44496280 12.05148600 10.91829840 -0.13999694 -0.58382110 -0.52330959 +H 10.03355480 11.38161900 9.25631940 0.29881660 -0.23918632 1.02178069 +H 8.86506480 9.20162980 9.51084440 -0.01700024 -0.03978211 -0.15048243 +H 10.84503680 9.40194820 10.87903960 0.86851584 0.72263582 -0.48640825 +H 10.54712480 8.36972020 7.59929560 0.38117206 -0.68901466 -0.24302864 +H 10.90901600 9.42874980 8.72789540 -0.41678504 -0.35213819 -0.71834065 +O 8.63334800 9.26224620 10.46342520 -0.25735917 -1.26509762 -0.04421244 +O 11.27548540 10.21874400 10.46383560 -0.06874428 -2.40544590 0.68720521 +O 10.24742360 9.17896560 8.00989460 0.06486305 1.02320047 1.01522703 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=1.0 energy=-67.79749227 stress="0.0001119031869972472 -4.773699042107506e-05 9.01683235946018e-05 -4.773699042107506e-05 -4.356301240068626e-05 0.00019034843352521352 9.01683235946018e-05 0.00019034843352521352 0.00024729668056332183" free_energy=-67.79749227 pbc="T T T" +C 8.91980620 10.44964240 10.78428680 -0.58588009 -0.47858099 0.85963919 +C 10.14830140 11.13566180 10.28471680 0.70651899 -0.42330962 1.26580341 +H 8.04980320 11.05084560 10.56451140 -0.65714328 0.72375105 -0.21708216 +H 8.92334940 10.35543740 11.89907920 0.21119495 -0.12806149 -0.43002067 +H 10.38077620 11.95917200 10.96875700 -0.01224730 0.43838257 -0.08588535 +H 10.02193900 11.49167980 9.28547220 -0.05757523 0.43055125 -1.03675834 +H 8.97637500 9.16138380 9.29896100 0.05329358 -0.08726304 -0.07002033 +H 11.01902080 9.44338660 10.72331660 -0.77408455 -1.93033357 1.03786498 +H 10.93465320 9.55578180 8.49365600 -0.47485341 -0.31725481 -0.37259282 +H 10.54696460 8.49410180 7.36076780 -0.26613645 0.72739600 0.52650557 +O 8.74010820 9.14852140 10.25580880 0.05787176 -0.42923059 0.05268249 +O 11.27872660 10.23867360 10.30688640 1.02765882 1.88479301 -1.36005575 +O 10.19977600 9.26971540 7.87226760 0.77138219 -0.41083977 -0.17008021 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=1.0 energy=-67.5132612 stress="0.0002554400274519347 0.0001367322972735766 -0.00014526495205240735 0.0001367322972735766 0.00022485279420699435 8.211177737340256e-05 -0.00014526495205240735 8.211177737340256e-05 -0.00016824741198969817" free_energy=-67.5132612 pbc="T T T" +C 8.85091500 10.53746920 10.83842700 2.36064261 -0.22435754 -2.25268141 +C 10.20810880 11.18500560 10.38099420 -2.26639238 1.13959948 1.77800623 +H 8.03780920 11.13852700 10.48238500 -0.87043563 0.45969859 -0.04386830 +H 8.90224040 10.43055900 11.88540220 -0.29751139 -0.16304334 1.61831145 +H 10.18978720 12.19811360 10.86425140 0.39424852 -0.32988468 -0.28959747 +H 10.20557660 11.32640500 9.32004640 0.03689602 0.04044595 -1.22624754 +H 8.31414460 9.25463940 9.45408860 -0.33992105 -0.07797148 -0.56616952 +H 11.09627940 9.52269520 10.85010960 -0.07567679 0.00813546 -0.08159351 +H 11.66518300 9.49793460 8.00972180 -0.75012515 -0.50927543 -0.11894802 +H 10.44844520 8.91330800 8.74007380 -0.53910746 -0.08040121 1.09423337 +O 8.83602900 9.20986600 10.25868600 -0.09588610 -0.23270030 0.66209857 +O 11.29771280 10.47713160 10.84820060 1.18481294 -0.58483568 0.39246156 +O 10.84293220 8.95839200 7.87283960 1.25845586 0.55459017 -0.96600542 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=1.0 energy=-67.66012019 stress="0.00021109964133112882 0.00017341572482893142 -6.229775088726599e-06 0.00017341572482893142 0.0005914064764762795 -7.8036677340586e-05 -6.229775088726599e-06 -7.8036677340586e-05 5.788181452410319e-05" free_energy=-67.66012019 pbc="T T T" +C 8.81814940 10.47440120 10.91626580 1.11817086 0.42619721 0.38649595 +C 10.07138700 11.17793960 10.38846180 0.76214094 0.22191775 1.44591287 +H 7.97916860 11.07744240 10.59802560 -0.84240274 0.28236954 -0.08702139 +H 8.89585220 10.50710060 12.02872560 -0.34484068 -0.38798721 -0.38186614 +H 10.32860160 12.12606880 10.96109400 -0.61960176 -0.68421134 -0.41185724 +H 9.95796400 11.43280400 9.35486660 -0.14895191 0.28230484 -1.08880766 +H 8.95080060 9.02964600 9.57161220 0.46118482 0.04552889 -1.74695985 +H 10.96041500 9.43599500 10.94918540 0.42037491 2.21068362 -1.09102379 +H 10.68835540 9.22376580 7.31588060 -0.42099132 -0.40536786 0.06862013 +H 11.03286480 9.47714900 8.74200120 0.46342304 0.32700281 1.08462706 +O 8.73932400 9.12697740 10.48991700 -0.50790073 -0.10820225 2.10190790 +O 11.23905760 10.33916900 10.49943560 -0.27238409 -2.22806901 0.91142336 +O 10.43697260 8.92638640 8.21676680 -0.06822133 0.01783301 -1.19145120 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=1.0 energy=-109.09884394 stress="0.000502369975663547 0.00014962139435058223 -5.3028423269325494e-05 0.00014962139435058223 0.0002596666775678369 0.00013306993575623645 -5.3028423269325494e-05 0.00013306993575623645 0.000567043581965617" free_energy=-109.09884394 pbc="T T T" +C 7.81852560 10.70297720 12.17184820 0.15083139 1.02857043 2.06838697 +C 9.10156460 11.51252000 12.04572940 0.39160987 0.53041421 1.34783685 +C 10.61214860 9.95388960 9.07925160 -0.90817539 0.30560017 -0.13081233 +C 11.82721820 10.81034420 9.35449960 0.46957418 -0.91161408 3.00958974 +H 6.98376800 11.32998720 11.79836320 -0.09047144 -0.26404790 0.03505953 +H 7.66808180 10.50333080 13.27943340 -0.08895390 0.20737579 -0.88990837 +H 9.05441060 12.42020180 12.71760640 -0.20480602 -0.49470604 -0.66286640 +H 9.26309340 11.83917880 11.02295580 0.04085506 0.25432881 -0.69719088 +H 7.76605180 9.61594640 10.59669580 0.29731782 -0.68457296 1.23136479 +H 10.02816800 9.83799900 12.36646760 0.31766503 0.50090807 0.09230392 +H 9.75390600 10.60265140 8.78405300 0.24180104 -0.38835375 0.21667688 +H 10.33206640 9.26638360 9.92428720 0.34020795 0.52063338 -0.67334450 +H 12.68918800 10.13851620 9.59376380 -0.29540779 0.28558216 -0.29038540 +H 12.11257020 11.46536060 8.56814420 0.04778129 0.80137187 -0.86328640 +H 11.66989120 11.35821800 10.36038100 0.04117290 -0.43972086 -1.47232465 +N 10.87526560 9.08804560 7.84996660 0.06183143 0.29647519 2.39772453 +O 7.91889040 9.43990340 11.57786180 -0.31959664 -0.27824189 -2.24863612 +O 10.25986120 10.79202780 12.50802300 -0.52009982 -0.78476895 -0.26827482 +O 10.60594380 9.53903780 6.76911300 -0.68741814 1.10485488 -2.42917775 +O 11.39861940 8.00997800 8.07115380 0.71428117 -1.59008852 0.22726444 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=1.0 energy=-109.19118596 stress="0.0005174284091013995 -0.00013646982309030583 0.0001090168011019825 -0.00013646982309030583 0.0008438537814419718 5.701789603844406e-05 0.0001090168011019825 5.701789603844406e-05 0.00016310181824368312" free_energy=-109.19118596 pbc="T T T" +C 8.24141600 10.64927600 11.77922960 -0.23020806 0.14545229 1.01227386 +C 9.60301420 11.37578640 11.89338680 -1.02627678 0.13363478 -2.22034900 +C 10.59568200 8.47868640 8.00036560 -2.18155092 0.83184995 1.74880641 +C 11.43223380 8.08100960 9.17158900 0.89466818 -1.95532433 0.59258385 +H 7.40278980 11.34550520 11.40838080 1.00032008 -0.80526034 0.34763741 +H 8.01361940 10.27924000 12.80040000 -0.34206508 0.27441068 -0.15543423 +H 9.51031900 12.25514880 12.51143580 0.02396575 0.38563200 0.76619541 +H 9.81170900 11.77778100 10.86192100 0.16167016 -0.13272795 0.27360554 +H 8.40034900 9.70619880 10.10506800 0.09750788 -0.01871411 -0.94022741 +H 10.41549400 9.64629860 11.95560540 0.15402421 0.40555273 0.19914305 +H 9.59450420 8.01899700 8.03094960 0.27208632 -0.23742233 -0.26837892 +H 11.08551940 8.38003100 7.09220820 0.96404741 -0.35243411 -2.04518611 +H 12.40713460 8.61870300 9.19554480 -0.56646499 -0.07798327 0.12901890 +H 10.85342800 8.18462980 10.12974860 0.58084464 -0.07871247 -0.61096771 +H 11.70183920 6.95211340 9.01183840 -0.48680110 1.67314726 0.44304373 +N 10.27435140 9.95973140 8.11224720 0.24974614 1.12129058 0.68813786 +O 8.34667860 9.42390580 11.02556020 0.00132967 0.40803181 0.46113035 +O 10.63503640 10.53663660 12.32525820 0.17736487 -0.82462636 0.23152160 +O 9.13708980 10.38005920 8.39678820 -0.67341161 -0.91268384 -0.16757439 +O 11.22180060 10.73950620 8.04126200 0.92920324 0.01688701 -0.48498020 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=1.0 energy=-108.92548459 stress="0.0005139602833480568 0.0002478153437301736 -0.00016642182674395944 0.0002478153437301736 0.00039327837007469083 0.00014724506458108468 -0.00016642182674395944 0.00014724506458108468 6.316439691241313e-05" free_energy=-108.92548459 pbc="T T T" +C 8.02411080 10.66508680 11.95940400 0.09188463 0.83365124 1.44607711 +C 9.33123080 11.38714440 11.74288500 1.03069408 -2.61286028 -2.76311913 +C 9.94688400 9.42399000 8.20957260 0.49813750 0.19652777 0.51205064 +C 10.18711600 9.68826560 6.76927500 0.12222125 0.90323644 -2.62164254 +H 7.21949400 11.33966060 11.68167260 -0.62464218 0.23273642 -0.37518941 +H 7.93855340 10.55249540 13.05343280 -0.15844243 -0.41745587 -0.00290380 +H 9.41959240 12.32963920 12.18307580 -0.12181566 1.67694330 1.16944790 +H 9.46802120 11.55646320 10.62632340 -0.22497746 0.09900690 0.51503793 +H 7.64859240 9.50386980 10.48217920 -0.67253517 0.16819715 -2.25366781 +H 10.32811000 9.68552480 11.89058240 -0.21853492 -0.52909061 -0.25295205 +H 9.60988720 8.40218220 8.42022340 -0.08833755 0.08715366 0.05043055 +H 9.29098680 10.17769500 8.66949020 -0.09029232 -0.08293382 -0.04469481 +H 10.59349400 10.73863940 6.55094180 -0.36666795 -1.22314072 0.52459179 +H 10.86965580 8.95597860 6.24286380 -0.36956389 0.47921958 0.76396570 +H 9.23594120 9.63303460 6.15688300 0.53041953 0.00165629 0.73160814 +N 11.27428380 9.56709220 9.00957220 -1.49291359 2.64912380 -2.31775604 +O 7.91985080 9.38455720 11.36530320 0.87447770 -0.34613900 1.95655126 +O 10.45767420 10.59874240 12.16740840 0.01278587 0.89176155 0.59331329 +O 11.55425440 8.60894220 9.66620160 1.46560870 -1.86111206 1.92610874 +O 11.88154300 10.65889780 8.87050880 -0.19750613 -1.14648175 0.44274254 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=1.0 energy=-108.83527702 stress="-0.00013737078493262708 -0.000272405816146584 0.00029476644077117224 -0.000272405816146584 0.0002540788042436526 -0.0004318163434781285 0.00029476644077117224 -0.0004318163434781285 0.0005157701836813621" free_energy=-108.83527702 pbc="T T T" +C 7.91155520 10.64476660 11.90897200 -3.55564510 -1.74622631 0.13830995 +C 8.98388000 11.62864140 11.81050360 1.42804358 1.48522226 -1.04107382 +C 11.41183100 10.37711580 9.15895120 0.14961433 -0.56797760 -0.83302344 +C 12.38237580 9.47107740 9.88569640 -3.02318652 -3.40897207 -2.50660744 +H 6.91853680 10.99363180 11.36101600 1.63456317 -0.15662883 0.98152213 +H 7.59072960 10.35884660 12.97287140 0.54120163 0.62686751 -1.01941702 +H 8.72518380 12.56202520 12.36523500 0.37749506 -0.50894167 0.17865947 +H 9.04243540 12.01018360 10.71670340 0.22672270 -0.62911888 1.03912717 +H 8.50289800 9.49817020 10.39151540 -0.13961844 -0.12852482 0.45396096 +H 10.16315300 10.12466960 12.11428520 -0.18792453 -1.19083901 -0.13720355 +H 11.91563000 11.02363920 8.44080620 0.21034147 0.21147529 -0.10150373 +H 10.84411760 10.95430540 9.85578900 -0.74640860 0.45774581 0.46990754 +H 11.78506540 8.78385220 10.56606120 0.77638319 0.62329366 -0.43484284 +H 12.88889140 8.83271100 9.10076660 -0.06017255 0.50461007 0.91155064 +H 13.00945220 10.06582880 10.40136680 2.54747501 1.85919713 2.02124373 +N 10.43357400 9.56809540 8.23803140 3.72088246 2.53186723 2.35417206 +O 8.27064420 9.35998380 11.34760060 0.46803385 0.34375411 -0.47009244 +O 10.26357840 11.06547000 12.25308760 -0.80095645 1.89285097 -0.08724982 +O 10.92856460 9.13759480 7.24140720 0.88991816 -1.55956278 -2.81223709 +O 9.30169280 9.51715240 8.59020880 -4.45676243 -0.64009207 0.89479755 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=1.0 energy=-108.98379414 stress="0.00037823646415300385 0.00027938904125095074 -9.481327965212061e-05 0.00027938904125095074 0.0010066352355052417 -0.0002588122524175582 -9.481327965212061e-05 -0.0002588122524175582 0.0007920686917565587" free_energy=-108.98379414 pbc="T T T" +C 8.23464280 10.62671740 11.76216560 1.89676686 -1.36948986 3.30424374 +C 9.60432800 11.33597860 11.69768400 -0.20785553 -2.98073719 -3.18091283 +C 11.42898580 9.52519020 7.76710860 2.38794814 -0.93632662 -1.29639506 +C 12.22634500 8.84179220 8.94524840 -1.84018211 0.60498316 -1.41799690 +H 7.48119180 11.24503640 11.36179200 -1.38088314 0.58620901 -0.94262917 +H 8.02461940 10.44056120 12.89250480 0.01293320 0.44151174 -1.48381044 +H 9.63311060 12.16264120 12.30561920 0.19646407 2.27028030 1.63501138 +H 9.78596040 11.60752840 10.60799780 -0.24746224 0.28664894 0.76434058 +H 8.44206360 9.34843280 10.27584400 -0.00998753 -0.26385014 0.52269155 +H 10.28834200 9.50562980 11.93723340 -0.23364283 0.29423840 -0.11801886 +H 11.27365660 8.78025660 6.91264460 -0.08774247 0.71561121 1.04428703 +H 12.00717660 10.39313320 7.33721420 -0.65460519 -0.56565668 0.50811861 +H 12.34535840 9.59520760 9.70548140 0.10233927 0.13312513 0.79176521 +H 11.60667920 7.98748700 9.22617420 0.21981367 -0.13602784 0.52450795 +H 13.16485860 8.53735920 8.54411400 0.99381425 -0.40994073 -0.25251264 +N 10.15882120 9.98676000 8.22931780 -2.76157867 2.02689190 0.27704932 +O 8.36459280 9.28016800 11.26919720 -0.43651395 0.66055344 -1.13063804 +O 10.64187220 10.41730120 12.04152020 0.43616151 0.06415167 0.56321138 +O 9.26100200 9.11825440 8.51690580 1.43738432 1.42940294 -0.24197168 +O 9.98327260 11.26875620 8.29398200 0.17682836 -2.85157878 0.12965889 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=1.0 energy=-109.04938774 stress="0.0005554992492373286 -8.179153178166261e-05 0.00027656822865056255 -8.179153178166261e-05 0.0006752009771930383 0.0003931209592145361 0.00027656822865056255 0.0003931209592145361 -0.0001741671338710874" free_energy=-109.04938774 pbc="T T T" +C 8.06451760 10.83858340 11.74320800 0.82493261 -0.50843810 1.51118753 +C 9.36862440 11.59524080 11.72021540 0.91718874 1.38470367 1.55327753 +C 11.53429480 9.40829440 9.32318060 -0.85347182 1.44146280 0.79985854 +C 11.23900000 8.09261340 9.94196420 -1.45443031 -2.61165817 -2.42236868 +H 7.30574740 11.46522260 11.29006160 -0.60815652 -0.02433452 -0.71244112 +H 7.75185320 10.68240340 12.79145220 0.01255034 -0.03852770 -0.07091721 +H 9.30729340 12.55154600 12.33927500 -0.13514957 -0.86109378 -0.51593811 +H 9.62958560 11.90933520 10.72458760 0.06027235 0.20295986 -1.02514676 +H 8.46575860 9.69162320 10.29535580 0.52873458 -0.19378587 -2.09973003 +H 10.15513240 9.92268800 12.15280100 0.51185431 0.27757005 0.20318549 +H 12.51842300 9.46653120 8.90293260 0.75490043 0.09503617 -0.34957955 +H 11.38175600 10.20685500 10.11436320 0.15739966 -0.40295027 -0.81741974 +H 10.24354240 8.00010960 10.39490020 -0.14320154 0.33891338 -0.12985441 +H 11.29232600 7.21345520 9.14224920 0.02127187 1.56405455 1.39422396 +H 11.91393800 7.84799920 10.70938060 1.36987047 -0.19514157 1.12222785 +N 10.58904920 9.74043980 8.17355320 -4.03373066 -0.29117829 3.56881016 +O 8.27741080 9.51951180 11.20622100 -0.80305209 0.38990244 1.42664585 +O 10.50879760 10.84661500 12.25240460 -1.28065300 -0.63349732 -0.35161247 +O 10.96117200 9.82684680 7.06089860 2.31058643 0.26713413 -3.62043317 +O 9.32178020 9.86571020 8.44316440 1.84228374 -0.20113145 0.53602434 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=1.0 energy=-108.76519987 stress="-1.5792422428037968e-05 -4.114637496525377e-05 0.00017423063498493412 -4.114637496525377e-05 0.0004527548901804572 -2.4910518279858304e-05 0.00017423063498493412 -2.4910518279858304e-05 -4.0071612059813174e-06" free_energy=-108.76519987 pbc="T T T" +C 7.82744160 10.59998200 12.37595980 -0.26195289 3.03064332 -4.17606961 +C 9.06771820 11.54369020 12.05253480 -0.74208593 -2.09648702 3.12337830 +C 10.85069340 10.11592180 9.11557060 1.72200962 -0.13740538 -0.45034571 +C 10.65397480 11.40581800 8.32845660 0.82805319 -0.23227768 0.55403522 +H 6.90357760 11.21240000 12.05487920 0.75158389 -0.71268940 0.55284705 +H 7.75544620 10.37851300 13.38551780 0.04231908 -0.75770929 2.15657282 +H 8.97263720 12.41594220 12.68823760 0.15716072 0.51966675 0.36724870 +H 9.03685480 11.87305240 11.05440700 0.20221534 0.24531022 -1.91805097 +H 7.66547860 9.52318600 10.68193360 -0.29744243 0.47474234 -0.56935085 +H 10.10876120 9.92442160 12.14222240 0.15982315 -0.17041269 0.02900698 +H 10.01346640 9.84017020 9.68919720 -1.37356976 -0.47227327 0.75768016 +H 11.74901840 10.13076600 9.76404400 -0.30092469 0.27955969 -0.13876457 +H 11.62182820 11.59232600 7.80608560 -0.61342597 0.31071321 0.06061220 +H 9.83038640 11.28821600 7.61379480 -0.03675915 0.24244192 0.00752501 +H 10.45963260 12.21082480 9.08443220 0.05855663 -0.30624312 -0.71659345 +N 11.14280080 8.92651260 8.15204940 -4.10568564 3.23328712 2.50061417 +O 7.92386440 9.41921040 11.59800280 0.46616207 -1.14068177 1.13269807 +O 10.27057680 10.83302120 12.46044780 -0.50080401 0.60374778 -0.70758984 +O 10.12841480 8.38771460 7.73220740 -0.70715441 -1.35524630 -0.97649415 +O 12.27656520 8.75655420 7.90186900 4.55192122 -1.55868643 -1.58895952 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=1.0 energy=-108.82836562 stress="9.327992810516486e-05 -0.00014001110557211298 1.4996417803177572e-05 -0.00014001110557211298 0.0001674274150037579 5.6502809256321414e-05 1.4996417803177572e-05 5.6502809256321414e-05 0.0008687379480703006" free_energy=-108.82836562 pbc="T T T" +C 7.86993920 10.65809700 12.00559520 0.86482833 0.02995323 3.30938718 +C 9.27523000 11.26550520 11.85613020 -0.82999492 2.08630915 1.22681584 +C 10.82258420 10.67912940 8.29063820 -1.07078342 2.33734220 -0.65614975 +C 11.90752400 11.13380380 9.20582300 2.42829285 -0.70437041 0.78944151 +H 7.14446540 11.31209640 11.56560660 -0.79779988 0.76931587 -0.40677580 +H 7.61479060 10.51000940 13.15349500 0.38569496 0.52927598 -1.86346112 +H 9.31127400 12.22541920 12.50266800 0.00074116 -1.09491405 -0.84291432 +H 9.37297680 11.59482880 10.81446720 0.24497453 0.07431115 -0.48915596 +H 8.09989100 9.38833840 10.53723040 -0.38082454 -0.20797973 1.21509926 +H 9.99563420 9.51972280 12.05594000 0.50528528 0.63013859 0.28948084 +H 11.03844540 10.98246600 7.21720500 -0.26768457 -0.66464917 0.99956148 +H 9.88527380 11.16144800 8.63017220 -0.00293721 -0.11844684 -0.32931969 +H 11.76799160 10.79162020 10.28163960 -0.04119166 0.43290052 -1.01584944 +H 12.90273220 10.68774240 8.83318300 -1.11309132 0.58660846 0.56494078 +H 12.01179620 12.23449500 9.16748580 -0.13223707 -0.27512087 0.07812947 +N 10.59608260 9.26322260 8.39946140 4.32904150 -1.79746616 -3.72783186 +O 7.82218040 9.37012900 11.50993860 0.38225847 -1.45545633 -2.23332875 +O 10.33357160 10.44056020 12.26134900 -0.34618590 -1.40715524 -0.22824052 +O 11.40389620 8.51953880 7.75821180 0.13381744 1.09051820 -0.01154383 +O 9.74383620 8.76335740 9.03957280 -4.29220402 -0.84111457 3.33171467 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=1.0 energy=-109.05894614 stress="3.53512398475263e-05 0.0001313218700538412 0.00018260071093405386 0.0001313218700538412 0.0005133838175651902 -0.00016983047091533246 0.00018260071093405386 -0.00016983047091533246 -0.00016056114329739197" free_energy=-109.05894614 pbc="T T T" +C 7.98941700 10.75972600 11.76125160 -2.54574885 1.19958298 1.27728953 +C 9.24679540 11.63183620 11.91222660 -0.78734688 -1.85604860 -2.75230327 +C 11.30614180 9.40398000 9.46335820 3.50042097 0.75356181 -1.61808013 +C 12.02006080 10.76975160 9.30845400 -1.82369608 -0.05490690 1.88513163 +H 7.18256820 11.33059600 11.16121740 0.95134436 -0.68723143 0.44881440 +H 7.51553060 10.60640640 12.79166720 0.55580250 0.23450422 -0.90642024 +H 9.02277500 12.55945440 12.37297800 -0.16184079 1.04510815 1.04813845 +H 9.56702740 11.88478000 10.85373840 0.06309086 -0.00286426 0.48457795 +H 8.44041520 9.55787720 10.35120120 0.21289643 -0.38649604 -0.82296721 +H 9.97514300 9.94010220 12.41088540 -0.32802612 -0.85713449 -0.13204258 +H 10.82433820 9.38506060 10.36923580 -1.77710202 -0.21039717 2.04204699 +H 12.07338740 8.60062220 9.42513260 -0.38389656 0.18628277 -0.08109175 +H 12.60023180 10.79812220 8.45598160 1.29250696 0.15768167 -2.13402948 +H 11.27220220 11.57447260 9.32856040 -0.10783952 0.01305315 -0.38184141 +H 12.63438560 11.01272560 10.16543060 0.42487748 -0.33640897 0.52959290 +N 10.43063900 9.22518880 8.31181420 -1.56911160 -0.89900961 0.75554092 +O 8.19322060 9.43696840 11.28053160 0.41109411 0.51066232 0.21440604 +O 10.20126080 10.86091620 12.55501960 1.62515706 0.78493519 1.08174353 +O 9.21052320 9.44010700 8.50676360 -0.07167404 0.34834301 -0.13324834 +O 10.88953120 8.78178760 7.27138540 0.51909171 0.05678220 -0.80525794 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=1.0 energy=-121.81099757 stress="0.0010010105497602329 3.0096126340879386e-05 0.0002906676666942412 3.0096126340879386e-05 0.00032614023523766555 4.414915876420708e-05 0.0002906676666942412 4.414915876420708e-05 0.0007065563904151559" free_energy=-121.81099757 pbc="T T T" +C 11.25186720 9.77335040 11.86188160 -0.33525396 -1.71040308 0.91437592 +C 12.22222860 10.64304460 11.15415640 -0.22026385 2.90603110 -1.00846784 +C 7.64099580 9.63217300 8.85295860 -0.61654924 0.43630196 2.41662736 +C 8.39915000 10.92365040 8.51772720 -0.80398169 0.10869629 0.58913418 +C 7.54234560 9.46295200 10.43971460 1.31849691 -2.04376370 -1.69308445 +H 10.23032060 10.19091820 12.00214460 0.51620550 0.41352638 0.07400989 +H 11.67077520 9.45130060 12.87665820 -0.48999271 0.37039263 -1.00644476 +H 12.32318300 11.63151200 11.70456540 0.21336176 -0.90131273 -0.15919333 +H 11.77716660 11.01306320 10.15212100 0.34163380 -0.67181949 0.79600545 +H 10.53652860 8.65854080 10.32992280 0.40118547 0.09300986 0.62222196 +H 13.26760460 9.18193160 10.67803600 0.30450540 -0.88222193 -0.27691020 +H 6.58514700 9.63545360 8.50194320 0.43817758 0.18311356 -0.27927117 +H 8.14056400 8.75318020 8.44575240 0.17288239 -0.22291661 -0.27957706 +H 9.44252380 10.84840460 8.87453900 -0.08287360 0.06475925 0.27131819 +H 7.90118800 11.82015100 9.03208900 0.63159445 -0.98898954 -0.37571127 +H 8.56714880 9.39997220 10.87814280 -0.47237671 0.03824482 -0.11512367 +H 7.02697380 10.24904680 10.90706320 -0.88354437 1.38158605 0.63532683 +H 7.03313840 8.50136400 10.67687760 0.17575366 0.39615912 0.00771359 +H 7.44390380 11.34666600 6.72001720 2.31800969 -0.26068939 0.89468605 +H 8.84722540 10.44489860 6.56276960 0.08181148 -0.05976988 0.18611038 +N 8.46503220 11.21558000 7.12065260 -2.32150626 0.95474361 -2.28329526 +O 11.08843260 8.51313060 11.13961580 -0.07265337 0.00565371 -0.35684745 +O 13.51276760 10.07444640 10.94884200 -0.61462234 0.38966802 0.42639665 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=1.0 energy=-122.03253682 stress="0.00034888219734531783 -3.771985511174425e-05 -3.236362915725802e-05 -3.771985511174425e-05 0.00039029771866709795 1.5456354610663908e-05 -3.236362915725802e-05 1.5456354610663908e-05 0.0002986376619083918" free_energy=-122.03253682 pbc="T T T" +C 11.14924440 9.70515100 11.89550280 -0.14476846 -0.73718625 -0.04924536 +C 12.30681660 10.48763100 11.31509660 -1.26182236 0.40025387 -1.56241743 +C 8.62102160 10.53771320 9.03036340 0.61594358 -1.09862936 0.06904266 +C 7.34810540 10.30786340 8.21617780 0.32439298 -0.79164081 1.44393430 +C 9.24866760 11.86856140 8.83989480 -1.10484658 2.19835244 -0.67924595 +H 10.21441300 10.28148340 11.89950780 -0.04761503 0.25462034 0.03384286 +H 11.37743680 9.38892500 12.91885720 0.05515253 0.06459840 0.24069794 +H 12.47517280 11.36480940 11.92145300 0.21778831 0.63151169 0.41201509 +H 12.00290100 10.85572760 10.26948600 0.14889866 -0.19368839 0.81829318 +H 10.45551000 8.65168400 10.33475800 0.78038097 -0.29135958 1.32132751 +H 13.21794680 8.81012160 10.95188580 0.45782356 1.71433263 0.48824098 +H 8.42277320 10.37753120 10.09401220 -0.23700016 -0.06053151 0.33781523 +H 9.36259940 9.75055900 8.75824040 -0.17145510 0.00876571 -0.03804129 +H 7.62397020 10.41278120 7.18405940 -0.16923644 0.10098690 -0.98935185 +H 6.65074360 11.07882040 8.51010140 -0.58485191 0.56902430 -0.14158421 +H 9.55495940 12.08976400 7.80114940 -0.27379719 -0.22325885 -0.09746018 +H 8.50226560 12.69162920 9.11904080 0.79752201 -0.72703008 -0.25370401 +H 10.14356340 12.05907080 9.39566060 0.72011782 -0.07149027 0.84605772 +H 6.42743000 8.83974320 9.38503860 -0.01851715 -0.04173254 0.79566974 +H 7.36967500 8.24538780 8.12518120 -0.91445795 0.75491842 0.57629167 +N 6.70601500 9.00648520 8.43609900 1.03456538 -0.63652388 -1.86620578 +O 10.94539380 8.44653320 11.19868500 -0.63542264 0.53029608 -1.36975418 +O 13.48541500 9.75982900 11.23205400 0.41120518 -2.35458928 -0.33621865 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=1.0 energy=-121.73007581 stress="0.00012708653175723584 -0.00015196030003136095 -0.00027835115318142586 -0.00015196030003136095 0.00027570731233079294 -0.00035858308162874927 -0.00027835115318142586 -0.00035858308162874927 1.6839366927304498e-05" free_energy=-121.73007581 pbc="T T T" +C 10.98165040 9.73518840 11.77499540 -0.60780388 -0.64388572 -1.33241693 +C 11.98222860 10.63129680 11.11657880 1.86056807 0.43205017 2.70050620 +C 7.97974620 10.31870140 9.47369000 -0.63013536 -2.73609449 1.14482950 +C 8.31869800 10.33200660 7.99425660 1.39215375 3.40251569 0.55787665 +C 6.48622000 10.47087300 9.78458600 -0.15350735 1.88182081 -1.42123416 +H 10.02305780 10.22572800 11.83091240 -0.74315855 0.63103170 0.34886531 +H 11.26580620 9.36379400 12.74415400 0.42708383 0.10348106 0.70779564 +H 12.13137260 11.53281780 11.80557280 -0.17510946 -0.68552809 -0.92554763 +H 11.67273040 10.95659920 10.14604860 -0.34281571 0.34095982 -1.06578121 +H 10.38329220 8.72131660 10.19181440 -1.22900437 0.74830413 -2.20284413 +H 13.12254280 9.13213520 10.72206600 -0.21477454 -1.83295760 -0.72706959 +H 8.27817240 9.26070460 9.90748140 -0.13357391 1.64238535 -0.55997767 +H 8.49107220 11.08055080 10.04946260 0.66912377 0.32432557 0.05849171 +H 8.05734800 11.37409380 7.59316540 -0.08727064 -1.03209277 0.30833359 +H 7.74327080 9.63762500 7.43931240 -0.55086273 -1.06334097 -0.72053687 +H 6.17192760 11.47740900 9.29932680 0.13292832 -1.11184913 0.99835762 +H 5.89734960 9.74231700 9.24069180 -0.30454237 -0.58057163 -0.11551549 +H 6.21463080 10.44079640 10.84695440 0.13944203 0.11598157 -0.02832964 +H 10.01536360 9.23637540 7.88244220 0.31811911 -0.55413118 -0.17585906 +H 10.37270380 10.72643180 8.26011800 0.63693256 1.32194350 1.06141202 +N 9.76483200 10.19987760 7.68950820 -1.45512222 -1.62867007 -1.13724833 +O 10.79401740 8.53460980 11.00314460 1.44535644 -1.16345886 2.15518926 +O 13.28964760 9.98334680 11.08673900 -0.39402679 2.08778113 0.37070321 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=1.0 energy=-121.55067436 stress="0.0007313288839622045 6.39168233205566e-05 0.00022002786423383068 6.39168233205566e-05 0.0005440916804570065 4.6834162367525166e-05 0.00022002786423383068 4.6834162367525166e-05 0.00010800329236710331" free_energy=-121.55067436 pbc="T T T" +C 10.98483620 9.72814000 11.79565100 3.12228583 -2.78493553 1.43644517 +C 12.02510920 10.62973120 11.18353320 0.51968653 -1.03832151 -0.68336127 +C 8.32009440 10.04162560 9.37428580 -0.03548427 -1.77137529 -0.59837332 +C 7.97705240 10.66879120 8.01143120 -2.78689014 -0.98429268 0.86450723 +C 7.20571240 10.14774720 10.39277160 -0.33956690 0.64726695 1.14763825 +H 10.06634980 10.21584660 11.96158500 -1.65288125 0.53002454 0.02616648 +H 11.41189120 9.35476580 12.78857200 -0.66787501 0.60335146 -0.76187013 +H 12.14345700 11.55288040 11.72379140 0.28109731 0.49055073 0.72396424 +H 11.63072220 10.94048940 10.21429180 0.13755215 0.06993786 -0.81479180 +H 10.38189880 8.68370680 10.31005420 -1.10258136 -0.02296534 -1.76891825 +H 13.19520640 9.15217700 10.71227120 -0.70828868 -3.33978331 -1.40262470 +H 8.49590100 8.91540720 9.17547040 0.05179127 1.24187112 0.23744083 +H 9.25819300 10.46123940 9.76916800 0.04987079 0.12817235 -0.03280681 +H 7.65528740 11.72951440 8.19891480 0.45968188 -0.40421895 -0.42000110 +H 6.98727760 10.13599400 7.68565000 1.28278745 0.79551288 0.28641188 +H 6.98199100 11.23286440 10.59632780 -0.07144345 -0.61821917 -0.22828728 +H 6.24936620 9.64251340 10.08188060 0.74313289 0.30384236 0.20080823 +H 7.53775260 9.75518740 11.39694620 -0.37509825 0.00667374 -0.74957659 +H 9.20794260 9.61127320 6.73536740 0.06988902 -1.36108314 -0.04572747 +H 9.85471640 11.03741440 7.32821660 -2.03026886 -1.22355956 -1.13142825 +N 8.92835980 10.53407300 6.97395300 2.95403872 3.26611461 0.41205270 +O 10.91114900 8.42971300 11.04632380 0.51896921 1.39859060 1.74684920 +O 13.33216400 9.98325480 11.06844300 -0.42040489 4.06684530 1.55548276 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=1.0 energy=-121.84978405 stress="0.0003268085760348651 3.2802538320499256e-05 0.00030619345809393053 3.2802538320499256e-05 0.0004437968827962067 -0.00025366518567538943 0.00030619345809393053 -0.00025366518567538943 0.0008085357651475226" free_energy=-121.84978405 pbc="T T T" +C 10.92836800 9.72349380 11.68008740 2.65886271 -0.33678636 2.05651002 +C 11.98311080 10.64530800 11.11193100 -0.28770758 0.30529961 -2.05750568 +C 8.49149400 10.86162260 8.28334760 -1.25396486 -1.35223278 -1.49448598 +C 7.77894680 9.87464060 9.27709080 0.68964950 1.97430082 -0.44552493 +C 9.45760060 10.10813760 7.34883500 -0.62089032 -1.45200749 -1.42066740 +H 10.01430720 10.21288540 11.70056120 -2.30978266 1.05596883 0.12355681 +H 11.25390120 9.48394280 12.75627100 -0.54763749 0.14813573 -1.09485982 +H 12.09599840 11.59108140 11.66640700 -0.00766061 -0.18680516 0.16671967 +H 11.60356400 10.96696480 10.03480580 0.70278788 -0.45707340 1.32989207 +H 10.43117980 8.60751700 10.14718400 0.17962429 -0.01766716 0.32085579 +H 13.11842340 9.08775020 10.77440480 -0.23111856 -0.27548728 -0.09746091 +H 7.67114240 11.36047160 7.62850220 1.18439172 -0.41989077 0.99109027 +H 9.08083000 11.60392100 8.79650160 0.02882469 0.68604922 0.58903379 +H 8.55134440 9.37527140 9.82926740 0.72712072 -0.60591840 0.59302395 +H 7.25145000 9.10742400 8.73397900 -0.47563174 -0.41681612 -0.41886754 +H 10.28520220 9.53662660 7.86435780 -0.51229113 0.70360661 -0.24981540 +H 8.91021240 9.29468580 6.70253740 0.60969658 1.14040781 1.15184029 +H 9.86855120 10.77805780 6.56291860 0.21973801 -0.13962062 0.48876531 +H 6.08873360 10.91953340 9.74509440 0.14026719 0.02625117 0.18412439 +H 7.36496080 11.28555820 10.74050940 -0.07332034 -0.22733368 -0.24868373 +N 6.90263420 10.52152360 10.22866580 -0.65588978 0.09425365 0.30497868 +O 10.89086120 8.49754460 11.00993060 -0.23169055 -0.92303210 -0.88067596 +O 13.25516980 10.00531220 11.05744220 0.06662234 0.67639786 0.10815629 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=1.0 energy=-121.83486232 stress="0.0006234634852562193 0.00023400737792116458 -0.00029386234569126976 0.00023400737792116458 0.00017392465748305595 0.0001859473207462247 -0.00029386234569126976 0.0001859473207462247 0.00025759332937583707" free_energy=-121.83486232 pbc="T T T" +C 10.96650100 9.68298340 11.89770840 3.02174048 -0.01746478 -1.06595259 +C 12.06504700 10.57591980 11.22274740 -2.05197592 1.80255810 0.33914573 +C 7.56533700 9.79181760 8.52303900 -0.23682005 -0.11066361 0.64602824 +C 8.63704240 10.84262160 8.80660740 2.26460596 -1.85246408 1.78759802 +C 6.20846360 10.16277640 9.22077980 1.23398052 -1.90502385 -0.81111947 +H 10.06763340 10.22011580 12.01524000 -1.58910073 0.70074646 -0.05318111 +H 11.33038260 9.37872620 12.85945680 0.21578109 -0.23369547 0.99089084 +H 12.15779500 11.55701540 11.78503300 0.15281883 -0.85230096 -0.11936873 +H 11.65263720 10.90563380 10.24139720 -0.00399199 -0.20797687 -0.06634723 +H 10.28440460 8.60148360 10.37624580 0.63782651 -0.08976811 0.77314407 +H 13.18598180 9.06416060 10.76941360 0.09668927 1.10273125 0.32969764 +H 7.49424160 9.72200640 7.43686560 -0.46805086 -0.02011525 -0.41593753 +H 7.90777420 8.76823880 8.83923900 -0.10886889 0.62578450 0.03369909 +H 8.84091240 10.90264620 9.92659160 -0.24609410 -0.24850393 -0.79019633 +H 8.33574660 11.83743880 8.59675220 -0.43724727 1.18540415 -0.78572552 +H 6.35218680 10.21337360 10.28807880 0.03602452 0.08125068 0.69574304 +H 5.88896440 11.09267660 8.85241720 -0.64148412 1.62634657 -0.47118743 +H 5.42512200 9.42054440 9.00414860 0.07084994 -0.00299698 0.03307469 +H 9.86048240 10.76332700 7.18741840 0.29444075 -0.09888981 -0.76063003 +H 10.31762260 9.64636720 8.28493960 0.07777522 -0.89808401 0.07991947 +N 10.01168220 10.59418940 8.17050720 -1.82723251 1.60554098 0.72352003 +O 10.90135640 8.47192920 11.14779100 -1.23271591 -0.40131798 -0.96221759 +O 13.31823380 10.01054100 11.07844600 0.74104927 -1.79109700 -0.13059728 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=1.0 energy=-122.13732542 stress="-0.000212877997077312 -4.558391319150124e-05 -6.781422134705013e-05 -4.558391319150124e-05 -9.300241812640985e-06 -0.0002975939317863251 -6.781422134705013e-05 -0.0002975939317863251 0.00033178845771358797" free_energy=-122.13732542 pbc="T T T" +C 11.47828200 9.77212420 12.13434340 1.61647291 -2.52562367 -2.15388325 +C 12.76274160 10.52545060 11.78018920 -1.12317283 1.98914886 0.52078187 +C 7.11023520 10.58305920 8.15301900 0.02205621 0.73536489 -0.23026525 +C 8.35257960 9.96824280 8.70212020 -0.44764318 -3.00110437 0.44888666 +C 6.33627460 9.63600200 7.24681360 0.40835077 3.09120927 -1.23288294 +H 10.72030180 10.38606720 12.50660640 -1.39508500 1.35728401 0.80616437 +H 11.71074740 8.95364180 12.86584560 -0.17812103 0.43985749 -0.34963205 +H 13.17089860 10.93046580 12.73710340 0.15084951 -0.07236614 -0.39909653 +H 12.49747940 11.43216920 11.12010640 0.07344745 -0.72130264 0.67705948 +H 10.38788080 9.67567980 10.40207380 0.16912538 0.08780618 0.20533229 +H 13.28070660 9.20895940 10.54638060 -1.42150527 -1.71444301 -1.85069417 +H 6.51687000 10.93227440 8.99461500 -0.58371439 -0.04354165 0.43796307 +H 7.36471440 11.54121360 7.63689720 -0.01948419 -0.41975281 -0.15513620 +H 8.97376960 9.57867400 7.88673260 0.28661447 0.10695251 -0.20315359 +H 8.09442600 9.00760300 9.28550680 -0.04810836 0.88878958 -0.75146552 +H 6.90862180 9.42838680 6.34263640 0.20508386 -0.26494658 -0.21602294 +H 6.03551060 8.76659020 7.69959380 -0.65584869 -2.41675368 1.33184989 +H 5.44422960 10.18145160 6.92162600 -0.29929437 -0.12918745 -0.18657877 +H 8.58642100 11.13133360 10.37168580 0.31977442 -0.50914479 -0.52526512 +H 9.53307540 11.52586100 9.12096700 0.35405957 0.25294228 -0.08350328 +N 9.15873240 10.70827780 9.60219540 0.39790242 1.71683954 1.35247912 +O 11.02524980 9.07905740 10.89866320 0.19160185 0.29037232 0.95019465 +O 13.72519060 9.76319100 11.14247140 1.97663848 0.86159987 1.60686820 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=1.0 energy=-121.68651798 stress="0.0004585470418568225 -0.00014284350241343882 -0.00037775644216915045 -0.00014284350241343882 0.0006321376724959885 0.0004871721193948407 -0.00037775644216915045 0.0004871721193948407 0.0002521704877944503" free_energy=-121.68651798 pbc="T T T" +C 10.92154780 9.74306740 11.77679480 0.67783958 -0.44369371 -3.25823889 +C 11.96580300 10.63550300 11.07878820 1.07808533 0.87542901 3.00961186 +C 8.67884960 9.80048320 8.68089960 0.61449484 -0.52122030 -1.58219301 +C 7.59220200 10.87956460 8.85032520 0.76071189 0.23961702 0.55867769 +C 8.86842120 9.37471320 7.14540420 0.70357217 -1.68650784 2.28514979 +H 9.94334960 10.21256240 11.79487520 -0.50194337 0.25600802 0.07888569 +H 11.23871800 9.45276660 12.73084540 0.52839365 -0.30582611 1.77066588 +H 12.08027260 11.58615240 11.71531960 -0.11908810 -0.87862583 -0.72710923 +H 11.68841800 10.94674620 10.10550000 -0.67207906 0.25248157 -1.46141011 +H 10.41823960 8.58000880 10.22605040 -1.30346620 0.51387177 -2.01770144 +H 13.12993080 9.06444980 10.77593420 0.40767292 2.22765392 0.60577504 +H 9.67010920 10.19404540 9.04224940 -0.66490666 -0.15576105 -0.07590349 +H 8.43341180 8.87367240 9.25743200 0.01623774 0.48969030 -0.11158284 +H 6.62091540 10.53415880 8.47255640 -0.05109874 -0.11046244 -0.02832870 +H 7.89122440 11.76388580 8.20945200 -0.34412240 -0.50479266 0.67199016 +H 7.91711780 9.04136540 6.77071680 -0.68508735 -0.31955077 -0.38062138 +H 9.20935520 10.17177720 6.54371740 0.52105295 1.25313958 -0.76842459 +H 9.61266520 8.50466660 7.03709660 -0.87727138 1.04852934 0.19581823 +H 8.28957680 11.69926300 10.58655760 0.74349418 0.33339098 0.53403921 +H 7.15445740 10.58061260 10.84239040 -0.84804520 -2.50051454 1.87680815 +N 7.43205800 11.29589520 10.27049500 0.08246061 2.44844730 -3.21477028 +O 10.89068500 8.48039320 11.02157280 1.14361152 -0.21138172 2.64817624 +O 13.29714360 10.05723800 11.05097220 -1.21051892 -2.29992186 -0.60931398 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=1.0 energy=-121.70677302 stress="0.0006467605359779821 -0.0002361633949015367 -5.580186281544822e-05 -0.0002361633949015367 0.0008413936531709501 0.0002999213468488031 -5.580186281544822e-05 0.0002999213468488031 0.0006645869913320359" free_energy=-121.70677302 pbc="T T T" +C 11.22957160 9.57814980 11.82504740 -2.94052085 0.33172624 0.89106262 +C 12.24343340 10.50779980 11.26690540 2.28049379 -1.08987457 0.36414445 +C 8.43286540 10.52716440 9.27856860 -0.23831788 -0.37541629 -0.78685645 +C 7.51677320 10.28119520 8.02041820 -0.11952143 2.73330443 1.86455586 +C 9.24382940 11.81568860 9.19259720 1.14666767 -0.96428695 0.26805505 +H 10.17414060 10.18096020 11.86326500 1.88541860 -1.29114520 -0.10268638 +H 11.45212520 9.30682760 12.89047760 -0.01033527 0.03254931 -0.73211777 +H 12.34883080 11.44094240 11.86151800 -0.09078891 -0.37821148 -0.17482825 +H 12.03673600 10.73789300 10.23346360 -0.28361816 0.38155542 -0.74528263 +H 10.62852220 8.52602760 10.27724900 -0.45652522 0.16905789 -0.86947264 +H 13.42116800 8.87119560 10.99366660 0.19884876 1.93681735 0.57310764 +H 7.83763960 10.52420380 10.20873720 -0.13419835 -0.09020124 -0.14557777 +H 9.08886920 9.63465540 9.31286120 0.15281923 0.12749818 0.25889610 +H 8.14607440 10.29571940 7.15252700 0.54253698 -0.34665909 -0.89717400 +H 6.92586520 11.25883900 7.94217700 0.14242835 -1.09623033 -0.13821126 +H 9.94351560 11.77865740 8.32915140 -0.12648638 0.03898004 0.27040987 +H 8.62141880 12.68468540 9.05239760 -0.44161189 0.58258075 0.12529436 +H 9.85835860 11.90279060 10.12660780 -0.33158933 0.31548565 -0.60516075 +H 6.00121380 9.21991540 8.93626540 1.34896502 -0.23617675 -1.69762990 +H 7.20983320 8.32654320 8.20177740 0.68412881 -1.39601110 0.21799590 +N 6.66698240 9.14560080 8.07953560 -2.63536316 0.72106719 1.25725357 +O 11.07938040 8.31106960 11.09266240 0.76223301 0.92286041 1.32994669 +O 13.59283180 9.83832200 11.29935380 -1.33566338 -1.02926985 -0.52572430 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2,4-trimethylbenzene perturbation=1.0 energy=-203.23831386 stress="0.00043765262886552293 -3.816815150471081e-05 -0.0003764596875086295 -3.816815150471081e-05 2.2091740411445156e-05 -0.0002611998356280097 -0.0003764596875086295 -0.0002611998356280097 0.0003062025644557452" free_energy=-203.23831386 pbc="T T T" +C 10.64034740 10.90554640 13.23602140 2.13212481 1.83584725 -0.87268541 +C 10.66818480 9.45537700 13.00780880 -0.56075173 -0.90956288 -2.79363623 +C 8.31070180 10.99250320 12.83293640 0.22902766 0.99542888 -2.55107228 +C 8.28206680 9.48742800 12.58815780 3.20076353 1.50445759 -2.32230786 +C 9.53998360 9.99238460 7.31907300 0.60766147 -1.08554958 -2.17329111 +C 9.65464380 10.69887900 8.47617360 -1.14977479 1.35722264 2.11036538 +C 11.71152000 8.93484120 7.78162860 0.91331088 -0.18315038 1.92396543 +C 10.63340060 9.08537560 6.99217880 -2.95494512 1.46553587 -1.54900582 +C 10.75698860 10.50867780 9.33650060 -0.59849411 0.94702233 1.21020362 +C 11.76823340 9.63415960 9.02306180 -1.71746082 0.22925933 -2.03322807 +C 8.36598620 10.18746880 6.31623840 1.68885821 -0.28994458 1.75040265 +C 8.53244740 11.64414200 8.97599000 -2.12265114 -2.15451109 -4.51982644 +C 12.77591060 7.98812860 7.42082360 2.19214399 -0.03274548 1.20871861 +H 11.58792100 11.41164140 12.85921260 -0.47118235 -0.61598591 0.64891970 +H 10.50391560 11.12922620 14.28070760 0.01918385 0.14305467 1.07247661 +H 8.08912040 11.24142520 13.85144240 -0.16290386 0.18072030 1.03456537 +H 7.56311740 11.51502680 12.13929180 0.87099159 -0.43221755 0.79316099 +H 10.89919020 9.22662160 11.86269200 -0.18697091 0.32769105 1.83077027 +H 11.36528780 8.92593640 13.64139880 0.47921322 -0.23440360 0.29656617 +H 7.36333700 9.09675520 12.92351140 -1.18118233 -1.02563096 0.52519481 +H 8.47659020 9.29891860 11.42438820 -0.60974198 0.19292146 1.92769226 +H 10.57322920 8.60794100 5.99751320 0.08972442 -0.12509955 0.39844149 +H 10.70716420 11.08216280 10.32466700 0.35589196 -0.75159387 -1.24161822 +H 12.57311880 9.53483420 9.65407460 2.03668874 -0.43966580 1.52835361 +H 8.59433760 9.62492920 5.44258620 -0.05297309 -0.61925021 -1.01939658 +H 7.44238220 9.87666660 6.76232020 -0.86002599 -0.52239353 0.29819756 +H 8.22193000 11.21641380 6.05854940 0.08655750 1.02487509 -0.27299749 +H 8.26988060 12.40358440 8.14910420 0.54589414 -0.50265778 1.27623382 +H 7.51862940 11.05186560 9.02805620 1.51778380 0.68987886 0.07980529 +H 8.70024920 12.03851340 9.90258160 0.68181208 1.41954375 2.48450868 +H 12.53400440 7.30431980 6.66510700 -0.86998308 -1.18548645 -1.34600234 +H 13.67092140 8.49337080 7.01289820 0.03480845 0.21246235 0.17677381 +H 13.16824620 7.36185700 8.27255740 -0.40527584 0.57152420 -0.35397708 +O 9.39082060 8.93454400 13.31879680 -1.15956506 -1.34400624 0.60916883 +O 9.66168180 11.57711540 12.48768960 -2.61855813 -0.64359015 -0.13544006 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2,4-trimethylbenzene perturbation=1.0 energy=-203.72002594 stress="-0.00022127443091947034 -9.650625779497082e-05 -0.0002608464039322474 -9.650625779497082e-05 0.0005678099955957116 0.00010067076120450653 -0.0002608464039322474 0.00010067076120450653 0.0010389890030780807" free_energy=-203.72002594 pbc="T T T" +C 10.60777740 11.16928240 12.25514480 0.25323952 -0.76247351 3.26025704 +C 10.66224660 9.65084640 12.26338020 -0.35055510 -0.59316243 -2.86215328 +C 8.32976080 11.15991760 12.09687420 -1.52009738 -0.76130432 -0.13028438 +C 8.33642500 9.64259980 12.00317920 -1.06258902 -1.22639215 -0.41016109 +C 10.62768680 10.74570400 8.36613360 1.39992628 0.39037885 -0.63366645 +C 9.35160800 10.29445540 8.02820060 -1.05168403 2.01876538 -0.27332611 +C 11.24955100 8.36508460 8.72067560 1.18993515 1.88492356 0.60209700 +C 11.59121940 9.80157720 8.64782720 -2.14813548 -3.32785303 0.02942419 +C 9.04142960 8.96491980 8.06310620 -2.51660161 -1.33766514 0.19353242 +C 9.93891460 7.97597840 8.47798100 0.48691115 0.79357898 -0.44671047 +C 11.08249740 12.19288100 8.31350760 -4.69670448 0.44524610 -0.00454710 +C 8.30120240 11.34099220 7.67112780 -1.59804388 -0.88530315 0.32083719 +C 12.31034000 7.40242620 9.22076000 -0.33396471 0.64720265 0.58733022 +H 11.50257560 11.53479260 11.81084760 0.96269964 0.65652804 -0.51387107 +H 10.58239500 11.48759180 13.41000660 -0.03154477 -0.14956867 -1.86309747 +H 8.14309940 11.43930720 13.14517860 0.35246226 0.32388272 0.31604062 +H 7.50956620 11.60320960 11.49738720 0.06813919 -0.25743122 0.06693447 +H 10.82687020 9.29352520 11.16270480 -0.03455690 0.56644551 1.25536882 +H 11.45679980 9.22242220 12.84208460 0.67151809 -0.08105486 0.69447155 +H 7.40754400 9.14909700 12.43746640 0.82683174 0.64687217 -0.21923287 +H 8.35814980 9.33868800 10.91603380 0.16830769 0.20381331 0.48306579 +H 12.56012520 10.08420820 8.90922300 1.81744396 0.49075771 0.35163263 +H 7.93137360 8.69410000 7.87336640 1.70224695 0.22837446 0.14203058 +H 9.63202800 6.94828260 8.57248860 -0.12696822 -0.49882069 0.00997410 +H 12.07192480 12.27981060 8.57528980 2.54880727 0.38131181 0.54459232 +H 10.84028160 12.67416240 7.32262620 0.40583177 -0.37281327 0.63571013 +H 10.41477820 12.76284240 9.07426740 1.06922977 -0.49922467 -0.89047565 +H 8.10141060 12.08342660 8.47638160 0.43614858 -0.18830495 -0.19963760 +H 8.51515980 11.87870860 6.75029720 0.32926116 0.30856355 -0.27479214 +H 7.27552920 10.87116180 7.49099920 1.07682651 0.21359927 0.16675590 +H 13.32417100 7.69366480 8.88842060 -0.20984721 -0.09679717 0.23700369 +H 12.26695280 7.29448940 10.34062940 0.23583204 0.37485603 -0.59699728 +H 12.08191980 6.41738720 8.87071660 -0.00054734 -0.98991041 -0.51904826 +O 9.45290120 9.05585440 12.69168200 -0.67706463 0.27803200 0.49110946 +O 9.51122020 11.65067820 11.55959080 0.35730606 1.17494754 -0.55016689 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2,4-trimethylbenzene perturbation=1.0 energy=-203.57068849 stress="0.0006118494223879765 0.000590256010306651 -0.0001168830561929518 0.000590256010306651 0.0004898863332608679 0.00011851956740274013 -0.0001168830561929518 0.00011851956740274013 7.367838755570986e-05" free_energy=-203.57068849 pbc="T T T" +C 10.54873900 10.95705780 12.89149740 -1.74267435 0.31714624 2.39961737 +C 10.48075960 9.48816300 12.65645520 1.87821510 -2.32695778 -0.10612768 +C 8.15519800 10.99924600 12.54568740 3.07089192 -0.78043774 -3.63794099 +C 8.22569480 9.52539000 12.22321800 -3.39312916 -1.44265104 1.74786124 +C 9.61038580 10.34737940 7.77583480 1.09689986 -0.93712830 -0.13366362 +C 10.48407000 10.99710720 8.67395980 -0.76309157 0.51412584 -0.52205361 +C 11.01514260 8.31817460 7.89375580 -0.91857832 -0.94543172 -1.26238001 +C 9.89762180 9.02897960 7.37800660 0.67604342 0.21910894 0.44660192 +C 11.54651160 10.29242720 9.15700880 1.85820711 -0.29207693 1.61149366 +C 11.82115760 8.96611380 8.80043480 0.85797360 0.27045476 0.71069279 +C 8.49316040 11.05816440 7.17793700 -0.77139434 1.17664468 -1.78180615 +C 10.25008020 12.42153360 9.04399340 0.58224180 -0.35632499 3.30344621 +C 11.30527640 6.88464280 7.39687220 -0.40591272 0.04556466 1.14497468 +H 11.45875520 11.43692720 12.58134600 0.82883770 0.06322355 -0.33936621 +H 10.39907740 11.17944600 14.01870100 0.39970589 -0.31579911 -0.97360584 +H 7.94924100 11.16344960 13.52271720 -0.67935499 0.60978279 3.50057940 +H 7.47477420 11.49745600 11.89398200 -0.74703238 0.59737967 -0.58078623 +H 10.77398900 9.28556980 11.57999740 -0.46212909 0.04894560 0.59113358 +H 11.25698120 8.92568020 13.28912620 -0.87260703 0.68451703 -0.58753953 +H 7.21376100 8.98408960 12.58578600 1.61078021 1.20573356 -0.73810648 +H 8.31564920 9.26321100 11.18793180 0.18705957 0.27167072 -1.25333522 +H 9.29110880 8.58693660 6.58946840 -0.17801459 -0.21592936 0.02417901 +H 12.22804920 10.76396240 9.93090680 -0.65805526 -0.30087559 -0.88490225 +H 12.71685280 8.48998340 9.25458680 -0.51673478 0.04633968 -0.31480735 +H 7.99774980 10.51600200 6.35788740 0.02214040 -0.27565234 0.17527204 +H 7.73086040 11.36222820 7.86453960 -0.81582587 0.03403479 0.94575556 +H 8.74918660 12.03750320 6.70689260 0.37809863 -0.30184254 0.17962473 +H 10.34630700 13.11503500 8.26322040 0.02155580 1.06282352 -1.54693864 +H 9.26023240 12.52870380 9.52777820 0.03866022 0.12911735 -0.25854319 +H 10.97845280 12.76765400 9.87739940 -0.83699475 -0.57245748 -1.16601091 +H 10.36778760 6.40286460 6.98081660 0.95745985 0.37402962 0.32591888 +H 12.11465560 6.88068800 6.65079280 -0.14814340 -0.01829082 -0.13130142 +H 11.68693940 6.27816560 8.27994520 -0.45294366 0.36317295 -0.87147755 +O 9.20580100 8.85062580 12.95928120 1.65892103 0.79409235 0.30092727 +O 9.49984000 11.60312780 12.20628180 -1.76107587 0.25394745 -0.31738547 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2,4-trimethylbenzene perturbation=1.0 energy=-203.81041667 stress="-0.0001949171058581958 0.00017745466155787262 -0.0001265614335944753 0.00017745466155787262 0.0007357458938649369 -0.0002829352732494947 -0.0001265614335944753 -0.0002829352732494947 0.0004206521061725881" free_energy=-203.81041667 pbc="T T T" +C 10.48713380 11.17421520 12.37929720 1.09143141 -2.11070331 -2.22885710 +C 10.54222560 9.63449420 12.33095740 0.59607156 -0.22299840 -0.12096309 +C 8.20087420 11.09268040 12.10563220 0.04985649 -0.95122891 -1.57251959 +C 8.26146140 9.55771860 12.00096240 -0.54474265 -0.07027135 0.67285233 +C 10.44822480 10.76906020 8.36497180 -0.09413415 2.46873128 -0.43141624 +C 9.25925120 10.09674060 8.07904500 -0.80100659 -0.62983808 -0.29385002 +C 11.58439460 8.65192020 8.70566240 1.72682414 1.97092906 0.15179302 +C 11.61318780 10.10249900 8.62823740 -0.64704250 -3.29057908 0.44279749 +C 9.30584340 8.67946700 8.06710700 -3.57643328 1.09568271 -0.11953242 +C 10.41910320 7.99508440 8.44445420 -0.04353532 -1.51646487 -0.66801628 +C 10.48668880 12.31524600 8.34876820 -0.14281789 -0.24085504 1.72570313 +C 7.97714800 10.88717080 7.79188120 0.63758657 -1.10306150 -1.48840889 +C 12.82856980 7.89787300 9.05634480 1.34520223 3.10434787 2.72056374 +H 11.39661400 11.51754360 11.90807600 0.57599025 0.44906714 -0.36861582 +H 10.48850620 11.51036540 13.35054760 -0.27310499 0.97381022 2.87318966 +H 8.03423160 11.39961500 13.11078200 -0.33734367 0.31610461 1.38467596 +H 7.42173380 11.49013780 11.44963480 -0.29393559 0.06456453 -0.04102383 +H 10.70329540 9.29909820 11.27113060 0.01109498 0.22269873 0.36676609 +H 11.34013160 9.18710820 12.96327220 -0.03475722 0.44342666 -0.19708760 +H 7.37259480 9.09415820 12.48210760 0.02022275 0.22941589 -0.47806434 +H 8.35830380 9.23629460 10.92556520 0.06750763 0.11236145 0.59499939 +H 12.50740000 10.60477060 8.89829360 0.96782064 0.61419458 0.07624696 +H 8.29911020 8.13345180 7.87717720 1.64243642 0.69518456 0.13621250 +H 10.37747840 6.90216300 8.37851460 0.18734900 0.01632993 0.29776385 +H 11.54327880 12.67591640 8.54768760 -0.99813673 -0.20178740 -0.47544860 +H 10.04064020 12.73970960 7.43579720 0.28681377 0.03100622 0.02010874 +H 9.85512540 12.69522600 9.23782740 0.71587975 -0.38731260 -1.07048914 +H 7.70357060 11.51173360 8.61473220 -0.18684852 0.71707974 0.77884789 +H 8.09566720 11.52350780 6.86889680 -0.05509800 -0.28861126 0.68907386 +H 7.13219400 10.20290600 7.58373660 0.19769719 0.07876688 0.09619066 +H 13.77573920 8.50708880 8.81133920 -1.15372350 -0.83048839 0.15443301 +H 12.89641200 7.73648820 10.20587340 -0.14288165 0.20188727 -1.39474761 +H 12.88635520 6.96391940 8.63668840 0.15463312 -2.50502882 -1.30275836 +O 9.34157140 9.06619860 12.82003740 -0.51469759 -0.00222337 -0.47396404 +O 9.41470860 11.65999700 11.62988200 -0.43417807 0.54586302 -0.45645531 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2,4-trimethylbenzene perturbation=1.0 energy=-203.46413549 stress="3.88973345328695e-05 0.00031929270678320465 -0.00030999303918940324 0.00031929270678320465 0.0001357440104770751 -0.00010592742884692579 -0.00030999303918940324 -0.00010592742884692579 0.00022129024690359532" free_energy=-203.46413549 pbc="T T T" +C 10.64883440 11.24506680 12.44432960 -2.35137231 -2.63683627 2.57654757 +C 10.62923400 9.68002840 12.46144860 0.66648054 0.14585163 -0.79460253 +C 8.32770580 11.15759600 12.08482820 -0.63688777 -0.64324577 -1.39219687 +C 8.30630700 9.61892400 11.97213940 0.58642956 1.58490679 2.06730621 +C 11.35335940 9.98442840 8.58577240 0.76217943 -4.19804869 2.30431156 +C 10.55777120 10.92347700 8.05356560 -3.06196486 1.29969475 -1.47108392 +C 9.51507620 8.31207000 8.45826580 2.71696985 -2.49770683 1.92623368 +C 10.83814660 8.61886600 8.85792520 0.23768573 2.01296528 -1.15737760 +C 9.22027500 10.52008280 7.66605660 1.48696769 2.27050998 0.32570412 +C 8.72724760 9.28483120 7.91591040 -0.22488731 -0.25348857 -0.55485715 +C 12.72614040 10.24982260 9.09162700 0.75963161 2.53463223 -3.45914005 +C 10.99147580 12.36443880 7.86967520 1.57094912 -2.12788522 -1.23400058 +C 9.05087840 6.87374120 8.73721980 -0.80787751 1.82386390 1.53232545 +H 11.55845200 11.58664780 12.05575080 1.50104975 0.87359328 -0.57018961 +H 10.44635520 11.48764120 13.52884680 0.50674012 0.57656287 -0.47320565 +H 8.10940040 11.46443400 13.09419820 -0.22630125 0.28541891 0.93804598 +H 7.56306180 11.57225240 11.37713520 0.36772294 -0.07133423 0.45547874 +H 10.84718760 9.39425820 11.42169460 0.29413801 -0.29544130 -0.22763566 +H 11.37882020 9.21993200 13.14124300 -0.18783364 0.34807378 -0.17038792 +H 7.35497740 9.25575460 12.37079540 -0.02886612 -0.34604787 0.01510431 +H 8.44670480 9.38858760 10.95170080 0.25531757 -0.75727335 -1.58715986 +H 11.56514140 7.88229920 9.29926220 -0.88880645 0.50463956 -0.37291848 +H 8.59255400 11.29932200 7.22982500 -0.12211541 -0.04575078 -0.09913664 +H 7.76413860 8.99818280 7.58369660 -1.30975719 -0.11401573 -0.32725351 +H 13.22778340 9.44187240 9.50225840 0.78466232 -1.83043322 1.15606137 +H 13.41086120 10.55843160 8.16115060 -1.07641210 -0.39141406 1.57304695 +H 12.75531760 11.12478700 9.73128520 0.11214785 0.31934251 0.49240919 +H 11.21352880 12.78354340 8.81522260 0.22747095 0.84421757 1.24129084 +H 11.95674880 12.31844380 7.28290460 -0.55931831 0.37451613 0.41468142 +H 10.30436040 12.95115960 7.30972400 -0.87670505 0.62032320 -0.42821165 +H 9.86027980 6.16947620 8.76429680 0.59400956 -0.49165308 -0.30617162 +H 8.59752460 6.84292660 9.79028260 0.22569023 -0.03350818 -1.14425376 +H 8.29528040 6.63585300 8.01145960 -0.57862392 -0.64873235 -0.39713746 +O 9.38031860 9.10027600 12.80561840 -0.80197136 0.11582480 0.10484098 +O 9.57058540 11.68508540 11.66596040 0.08345774 0.84787834 -0.95646784 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2,4-trimethylbenzene perturbation=1.0 energy=-203.73969414 stress="0.00020679783720384194 3.8640583813467164e-05 -5.566590402215911e-05 3.8640583813467164e-05 0.0009360426250953318 7.859267097351967e-05 -5.566590402215911e-05 7.859267097351967e-05 0.0005574471618204254" free_energy=-203.73969414 pbc="T T T" +C 10.56273100 11.07384560 12.95495940 0.70338720 -0.36095669 -0.79532441 +C 10.57663200 9.60195100 12.68198400 1.66430096 -1.54580935 -2.11978334 +C 8.26923380 11.11637580 12.51419260 -0.20435329 -1.87722177 2.22131820 +C 8.28743420 9.53866340 12.26405660 -0.01906394 1.74950944 0.61323174 +C 11.11294500 9.11695840 7.64955000 0.50003290 -0.29481470 0.73696348 +C 11.52847240 10.01285540 8.68521120 0.44800585 -0.26126557 -0.05428511 +C 8.81624000 10.06041760 7.82778960 2.32536645 -1.37755678 -1.29379216 +C 9.81499160 9.12757460 7.24029460 -2.44430862 2.02810378 1.51285532 +C 10.60977420 10.93145700 9.20682420 0.62073429 0.70162917 0.11200746 +C 9.26134020 10.98192020 8.73760860 2.54523220 -0.93376872 0.48253888 +C 12.05168100 8.08701440 7.08154000 -0.68725828 -0.89962920 0.11848321 +C 12.97014240 9.91237160 9.17952540 -0.31075871 0.98225001 1.07308271 +C 7.43574500 10.04242420 7.37917680 -2.14045389 -1.62196932 -1.22982482 +H 11.49553820 11.56634100 12.64696500 0.10442065 -0.11681263 -0.13947674 +H 10.49621800 11.17787980 14.01382560 -0.53051893 0.57714590 1.45913172 +H 8.00698540 11.28134220 13.63283180 0.27875258 -0.12086857 -1.19443177 +H 7.48027440 11.54920500 11.92612880 -0.28403061 0.60248992 -0.63555614 +H 10.82605520 9.40024700 11.55110960 -0.32605111 0.44991505 1.38299639 +H 11.34501120 9.02297600 13.24612120 -0.10712033 0.57591929 -0.02448870 +H 7.32258700 9.07145380 12.58010360 0.62205408 0.16184241 -0.14618305 +H 8.47778160 9.44018880 11.19911440 -0.10563956 -0.41975530 -0.70592649 +H 9.45999120 8.41047160 6.53882920 -0.31597050 -0.61784806 -0.78968782 +H 10.99872400 11.69556760 9.96628280 -0.74211710 -1.03545218 -0.90245622 +H 8.65273360 11.70598740 9.17541580 -1.35943573 1.23628961 0.62057014 +H 11.55307040 7.43763300 6.30854200 0.38206100 0.71295815 0.34262197 +H 12.91767960 8.58851880 6.68277180 0.70539638 0.06877681 -0.50149225 +H 12.40733840 7.36511140 7.84953480 -0.01970794 0.35428616 -0.03907403 +H 13.24289420 8.92706660 9.63969340 -0.27061455 0.49753644 -0.33845921 +H 13.69413680 10.14710500 8.39481580 0.13450724 -0.22142406 -0.34989770 +H 13.15437080 10.72124160 9.94971460 -0.19675187 -0.74957031 -0.39340793 +H 7.28307900 9.95195220 6.27365860 0.49158907 -0.19559332 0.36377599 +H 6.81241580 9.18343800 7.79566600 0.69155985 0.61611597 -0.20198666 +H 6.86892840 10.92261700 7.59109080 -0.33500981 1.03431484 0.65599649 +O 9.37262620 8.95727820 12.98724200 -1.16908649 -0.28347058 0.50058695 +O 9.52830700 11.69716320 12.23039640 -0.64914945 0.58470415 -0.34062610 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=1.0 energy=-131.15274504 stress="0.0005689272444537721 -0.00036722561193423207 7.938341400618695e-05 -0.00036722561193423207 0.00108728633746395 0.00014407346044329448 7.938341400618695e-05 0.00014407346044329448 0.0006792930104401135" free_energy=-131.15274504 pbc="T T T" +C 10.66994920 11.22066980 8.25530540 1.62303866 1.09325277 0.13036232 +C 10.72027800 9.73726800 7.87467800 2.64133073 0.68109549 -1.93535350 +C 8.43854520 11.03969600 8.56073600 -2.85521604 0.68547637 2.71000553 +C 8.46803340 9.56054760 8.15071460 -1.78303551 0.88474284 1.08152365 +C 11.02724460 8.65887080 13.02227540 0.88859724 -0.07110303 2.01204048 +C 10.45009260 8.99001240 11.68885140 -0.49240056 0.68655156 0.23234844 +H 11.46507520 11.83557380 7.67950520 -1.01073535 -0.92541856 0.77571520 +H 10.86487440 11.31781880 9.36285680 -0.05662462 0.03450168 -0.49246641 +H 8.53113820 11.15512620 9.73437340 -0.05736684 -0.54389148 -1.61429053 +H 7.44011460 11.55540020 8.32274520 0.90270006 -0.88704137 0.06970239 +H 10.69689220 9.71818180 6.72609380 -0.20563464 -0.21018305 0.80336597 +H 11.72506800 9.22954200 8.14507260 -1.23582625 0.85916263 -0.09195407 +H 7.68301440 8.96229360 8.69409880 0.61577819 0.51827096 -0.13182936 +H 8.17913440 9.53514180 7.10870640 0.24962414 -0.33053218 -1.09209090 +H 11.92657700 7.91751240 12.93237300 -1.36712893 0.97635684 0.18077942 +H 10.24416080 8.26989340 13.74983700 0.78678511 0.10749068 -0.81293037 +H 10.03205000 8.08308380 11.24761560 -0.00488689 -0.08994570 -0.39916435 +H 11.28932000 9.38823880 11.08164680 -0.31798314 0.02349945 -0.35197663 +H 12.30074120 10.18087580 13.30532560 0.53270147 0.21026446 -0.25248193 +H 9.63754980 10.63422660 12.44687400 -0.04961636 -0.57212262 -0.40455552 +O 9.71153780 9.01527120 8.43847720 -0.33751577 -1.72000501 0.67935529 +O 9.40207860 11.83049760 7.96956840 1.51319890 -0.15561716 -0.94928838 +O 11.46872280 9.91966840 13.71315560 -0.74623957 -1.23639033 -0.38855981 +O 9.34757300 9.93395640 11.80502120 0.76645597 -0.01841522 0.24174306 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=1.0 energy=-131.42212038 stress="0.0006246870707052575 0.00010165109631838164 -0.000259868034893747 0.00010165109631838164 0.0004266226152137347 0.00019535365573098744 -0.000259868034893747 0.00019535365573098744 0.0004702547585694992" free_energy=-131.42212038 pbc="T T T" +C 10.63678540 11.27281360 8.26671460 2.55014860 1.08191050 -1.75954085 +C 10.69728940 9.81288840 7.93415720 -3.39838270 0.71743205 -0.56323851 +C 8.30354980 11.28551280 8.55834720 1.11394462 -0.22303499 0.61145679 +C 8.27553680 9.82733740 8.24427360 0.60428409 -2.35015734 -0.54332048 +C 9.89939600 9.03011160 12.34695220 -1.52906500 1.18871957 0.98225692 +C 10.69369600 9.53547040 13.54144280 -0.21808648 -0.16566777 0.79445426 +H 11.48142260 11.82986660 7.66446120 -1.32978456 -0.76484379 0.86136537 +H 10.85012500 11.45851240 9.30709220 0.09430216 -0.05096231 0.96107053 +H 8.42376280 11.44848280 9.65919720 -0.15969598 -0.12124122 -0.27937618 +H 7.40570920 11.77284940 8.21953720 -0.54174877 0.48121822 -0.32681346 +H 10.59087920 9.60793820 6.85686580 -0.16481492 0.21041607 -0.16968046 +H 11.52136180 9.30925500 8.25210880 2.80279012 -1.29352103 1.22774019 +H 7.52692060 9.24130940 8.84155140 0.29589788 0.48587865 -0.44785356 +H 8.14367560 9.58976860 7.11303880 0.04047405 0.53824007 1.50051441 +H 8.78363260 9.31166880 12.55325800 1.25613826 0.00044498 -0.50674452 +H 9.86988020 7.94369240 12.31474240 0.43462927 -0.60539084 -0.16770989 +H 10.27826660 9.06839180 14.45253400 0.10863796 0.04366312 -0.01740898 +H 10.56219840 10.66189880 13.67615760 0.33579719 -0.90503777 -0.34599239 +H 10.00788040 9.30701080 10.39458040 0.05163415 0.02906881 -0.34886123 +H 12.25453140 9.42477860 12.55941040 0.86881042 0.11043503 -1.04048842 +O 9.58113560 9.17427280 8.64253480 -1.00900363 0.52568546 -0.61520985 +O 9.42926200 11.86253980 7.88677160 -0.92160601 0.72895711 -0.48853598 +O 10.46381360 9.63869240 11.20061620 -0.18454403 -0.12262740 0.05149706 +O 12.08072400 9.11799160 13.44931940 -1.10075670 0.46041481 0.63041923 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=1.0 energy=-131.12053476 stress="5.559261622200299e-05 7.062627711013471e-05 -5.4133626014773024e-05 7.062627711013471e-05 0.0008434715077325389 -0.0002254447576570205 -5.4133626014773024e-05 -0.0002254447576570205 9.905263748060304e-05" free_energy=-131.12053476 pbc="T T T" +C 10.60217000 11.32582540 8.19153300 -0.48387759 -1.16380507 -2.52951201 +C 10.59696440 9.80272060 7.73273240 2.82456913 1.08743680 4.11365743 +C 8.28368320 11.20763840 8.55278760 1.09437588 -1.06951594 0.41336740 +C 8.36279860 9.72901920 8.16243540 -2.67962850 -0.36228694 0.96241991 +C 10.76709400 9.26001760 11.58060280 -0.97716506 2.98791667 2.96467881 +C 11.56535500 8.80682180 12.82177000 0.75017438 0.27127831 -1.44694764 +H 11.31380440 11.86308540 7.55309480 0.29834235 0.17099984 0.28655646 +H 10.81134140 11.39799020 9.24124260 0.26640170 0.11675552 0.94832742 +H 8.42797540 11.23648580 9.64900600 0.13258094 0.31232921 0.10482294 +H 7.31836100 11.62697880 8.33006040 -0.52433213 0.45918848 -0.44437781 +H 10.48949860 9.69234280 6.71072540 -0.28433466 -0.13990022 -2.63196599 +H 11.62550640 9.33064960 8.08924540 -1.75377095 0.69250374 -0.74280631 +H 7.60780880 9.08046420 8.72858380 0.50298012 0.94384741 -0.43353738 +H 8.11184940 9.61891160 7.11594620 -0.13059077 -0.01906737 -0.99302334 +H 10.81463160 8.65149680 10.74746160 0.24173853 -1.70373808 -1.90191069 +H 11.02747040 10.33531880 11.25437820 0.00641559 -1.36265913 0.53316875 +H 12.60580100 8.79392400 12.48215720 0.50575268 0.02141505 0.26348703 +H 11.33020540 7.75635800 13.06002480 -0.34684775 -0.07748212 0.25046735 +H 8.95171220 8.53462180 12.06739200 0.24394567 0.32125645 -0.05087662 +H 10.52836380 9.92361900 13.94686920 -0.87852548 0.31051273 0.19180270 +O 9.57738680 9.14752280 8.44231380 1.16407933 -1.01498904 0.41123591 +O 9.33356600 11.92013100 7.86243320 -0.40240616 -0.01915506 0.53240905 +O 9.37829260 9.41958560 12.04492540 -0.08632737 -0.29485586 -0.43552570 +O 11.46207920 9.69748120 13.92284220 0.51645013 -0.46798537 -0.36591766 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=1.0 energy=-131.34492403 stress="0.00035312414540008755 0.00010025373477226064 -0.00023559220943539062 0.00010025373477226064 0.0009183631260736469 -0.00020524281513720113 -0.00023559220943539062 -0.00020524281513720113 0.00010062003021833135" free_energy=-131.34492403 pbc="T T T" +C 10.61905020 11.45496120 7.94376460 0.87036275 -2.36961349 -0.53664682 +C 10.73697980 9.88957000 7.86525380 -3.21903490 1.77288353 -0.02528418 +C 8.27889300 11.28057040 8.40426800 1.07708244 -0.17558364 -2.62114422 +C 8.31855760 9.76502160 8.32103940 1.23087818 0.52989203 0.39543161 +C 10.27104160 8.53872640 12.17635040 -1.34157331 0.06076513 -0.88600338 +C 10.43276100 8.91520400 13.60853640 3.20115587 -3.05453610 1.46252496 +H 11.35431900 11.84989260 7.24638500 0.29956605 0.54916769 -0.09347582 +H 10.79534900 11.75085360 8.96681100 0.36800671 0.40744292 0.79259393 +H 8.47270040 11.63531700 9.37948400 0.28017042 0.38772640 1.60408363 +H 7.34785780 11.71241400 8.03424180 -0.17555503 0.05715705 -0.19152670 +H 10.52923100 9.54729300 6.85376540 0.23880140 -0.03144445 -0.62096383 +H 11.60481540 9.48859960 8.25399860 2.22203294 -0.83944805 0.84637854 +H 7.61525760 9.34528560 9.05146760 0.11374319 -0.30777558 0.04671634 +H 8.12393800 9.37912720 7.31431560 -0.23120809 0.07849779 -0.22023867 +H 9.31336540 7.94168560 12.06094820 0.59194752 0.32890443 0.11912828 +H 11.09326960 7.87092220 11.80626140 -0.14424350 0.70772437 0.08086425 +H 10.61147780 7.94133700 14.27467060 -0.80066518 1.59721998 -1.26568137 +H 9.63970320 9.47207340 13.99289160 -1.83694356 1.02124158 0.63313250 +H 9.99184980 9.59324480 10.51444560 -0.11972750 -0.17703316 -1.12710723 +H 11.65510740 10.34064520 13.16118940 0.26165293 -0.47041756 0.65956537 +O 9.67564160 9.33851140 8.69897080 -0.56922295 -0.37181328 0.39096344 +O 9.36606360 11.82624220 7.50513420 -2.49000936 0.31888250 0.30835847 +O 10.10890600 9.81097040 11.44617820 0.61926283 -0.84259174 1.35214660 +O 11.67670180 9.62437980 13.85516960 -0.44647986 0.82275165 -1.10381570 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=1.0 energy=-131.4374687 stress="0.00040701661198525464 -0.00020073900456705503 0.00026086888584811885 -0.00020073900456705503 0.0003504225768315493 0.0002911845759970286 0.00026086888584811885 0.0002911845759970286 0.0003999041751589639" free_energy=-131.4374687 pbc="T T T" +C 10.70157940 11.26535840 8.43665500 0.42353745 0.98137932 1.19364928 +C 10.85838800 9.76965360 8.32208460 0.07866904 0.16168695 1.38375254 +C 8.44371900 11.13231260 8.76971380 -3.25087120 -1.99287994 -2.51557431 +C 8.51933880 9.58321440 8.67346340 -0.13498230 0.62573800 -1.38472889 +C 10.70641980 10.27430320 12.52115800 2.45590788 -1.18785064 1.84906332 +C 10.06156280 8.93942000 12.74342580 1.39607419 -1.19062405 0.34961505 +H 11.44788220 11.76939760 7.81702500 0.09353233 0.12108999 -0.26652088 +H 10.90623180 11.63060880 9.53157180 -0.56070728 -0.62502203 -1.46349967 +H 8.44894060 11.43213140 9.76948960 0.43756011 0.78159284 2.17762919 +H 7.40936400 11.44532720 8.33988440 1.30147248 -0.35548472 0.54722653 +H 10.79370780 9.50260980 7.27323780 -0.04228699 -0.45928494 -0.58702632 +H 11.83472900 9.45774960 8.77703600 -0.66564617 0.02016495 -0.32332955 +H 7.76144980 9.13518920 9.30075620 -0.23722913 -0.43526113 0.45213177 +H 8.35466560 9.24606240 7.58783880 0.00481590 0.47123746 0.99034342 +H 11.11797300 10.69289320 13.50638460 -0.26991899 -0.50746118 -0.81001767 +H 10.02820940 10.96357680 12.18119800 -2.01442894 1.92279070 -1.06798131 +H 9.40961220 8.99878160 13.60733100 -0.41496662 -0.03749938 0.51971706 +H 10.90993580 8.18494960 13.01932420 -0.89489339 0.80622874 -0.19999566 +H 12.48647200 9.68132980 11.80454360 -0.34685288 0.05006128 0.20996017 +H 9.74714600 8.62517500 10.78557180 -0.17407280 0.03912619 0.72947698 +O 9.79939720 9.11869740 9.08191920 0.70308571 -0.22983492 -0.14748263 +O 9.40085320 11.68221160 7.95564820 1.82579476 0.89939928 -0.18895514 +O 11.71374440 10.20499780 11.51409040 0.50118108 0.23370831 -0.48852884 +O 9.30392380 8.46139640 11.67412500 -0.21477423 -0.09300108 -0.95892445 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=1.0 energy=-131.21949801 stress="0.00040637472894523966 -0.00011011762230802365 -2.1125523591212798e-05 -0.00011011762230802365 0.00026450596301199003 1.0060507556246574e-05 -2.1125523591212798e-05 1.0060507556246574e-05 4.7510379949241615e-05" free_energy=-131.21949801 pbc="T T T" +C 10.65333920 11.33419840 8.08973980 -2.37737867 -2.43672910 0.51496228 +C 10.64784520 9.78702260 7.80944480 0.88396647 0.85432540 2.96405469 +C 8.34715280 11.17912140 8.52630380 -1.90682567 0.29678565 1.28516152 +C 8.31330600 9.67758260 8.23993600 0.29544018 0.81501802 1.25545479 +C 11.22581960 9.43205600 11.75619540 -1.42591255 -0.51002410 -0.96838313 +C 9.93636080 8.80426300 12.23985440 0.36388238 -0.71386586 1.54226809 +H 11.35729640 11.79876720 7.47884620 1.26932102 1.21826106 -1.12834737 +H 10.81961020 11.48099580 9.15089220 0.49035693 0.19739202 0.62021496 +H 8.47460960 11.32508200 9.67564940 0.03300497 -0.20116174 -1.27181200 +H 7.33616520 11.64535100 8.27710540 1.01297144 -0.30112349 0.08149867 +H 10.53589220 9.60057040 6.78145200 -0.16717562 -0.39784180 -1.86531047 +H 11.63145620 9.35012060 8.21165460 -1.18127917 0.32656908 -0.57571298 +H 7.61101680 9.17224600 8.93527480 -0.04273974 0.11394998 -0.46258745 +H 8.14546520 9.45566000 7.20506480 -0.75759718 -0.07973548 -1.09141539 +H 11.01878940 9.69850480 10.71018780 0.35592098 0.34894194 -0.28419149 +H 11.98158080 8.67738560 11.77286840 0.93912051 -0.61287357 0.07656224 +H 9.61805060 7.90640280 11.67460720 0.24541723 0.32372781 -0.12427867 +H 9.10777000 9.50712340 12.27512340 -0.45751087 0.60177355 -0.44825593 +H 10.95128980 11.20850520 12.40477960 0.82190385 -0.41905910 0.41234810 +H 10.65318720 8.95787220 14.05766280 1.55896393 1.94259933 1.16895747 +O 9.57932700 9.16101600 8.56281200 1.69770865 -0.68805010 0.24619736 +O 9.33216720 11.86172460 7.80567640 0.75205073 0.29988866 -0.56932626 +O 11.63806740 10.50436580 12.56971660 -0.69429530 1.25794464 -0.03222331 +O 10.11830700 8.35138200 13.60474040 -1.70931450 -2.23671279 -1.34583570 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=1.0 energy=-131.55811075 stress="0.0003369586242810316 2.4090527535427137e-05 0.00024429510137562985 2.4090527535427137e-05 0.000703385791160335 -3.968569955055981e-06 0.00024429510137562985 -3.968569955055981e-06 0.0008822358918795179" free_energy=-131.55811075 pbc="T T T" +C 10.76102740 11.47583900 8.14762800 0.70051827 -0.59921138 -1.08303624 +C 10.97443600 9.98384320 7.92306320 0.10720388 -0.98945384 0.82216688 +C 8.48127200 11.04549020 8.64568180 1.90917355 1.71335651 2.63530298 +C 8.67845380 9.59337120 8.53787580 2.24883241 -0.96393305 -3.04780238 +C 9.87172160 8.50025760 12.17093760 0.09199695 0.77680994 0.28631713 +C 9.79724720 9.97889860 12.62028400 -1.22872774 0.55121550 -0.84921297 +H 11.38214140 12.04722160 7.41371020 -0.20595793 -0.19863889 0.45068386 +H 11.06653900 11.71845760 9.16282680 0.03575250 0.30944188 0.62292376 +H 8.65746400 11.33984680 9.77579880 -0.40320387 -0.35586751 -1.49235681 +H 7.50425040 11.37438560 8.37274680 -0.98472789 0.23385435 -0.39845079 +H 10.78035220 9.67237600 6.89219600 -0.19832679 0.14530236 -0.37382944 +H 11.98798460 9.61415060 8.17684060 -0.12222949 0.40558910 0.03147225 +H 8.15240520 9.02446340 9.22810140 -1.47973562 -1.03974658 1.39849055 +H 8.45390840 9.24475120 7.46144400 0.07636455 0.26586136 1.16876303 +H 8.95595760 8.15237340 11.67629180 -0.49628283 0.17233273 0.11364925 +H 10.06017180 7.86101000 13.02976680 -0.01695333 -0.24473563 0.49631375 +H 8.99844620 10.10413420 13.37857540 0.19230633 -0.02362065 -0.02620587 +H 9.44440400 10.62314600 11.70657040 0.64357883 -0.74644161 1.05960656 +H 10.68805020 8.65724080 10.38979900 0.35684825 -0.37676827 1.03760377 +H 11.71734660 10.05854500 12.61072020 -0.45855512 0.36546324 0.50841275 +O 10.09195260 9.18089640 8.79376820 -0.59936931 1.26236437 -0.65730890 +O 9.42688820 11.82878420 7.87468560 -1.08312331 -0.19979249 -0.07869016 +O 10.96337200 8.31830760 11.31182820 0.60124783 0.31132494 -1.74393745 +O 11.01204280 10.47134860 13.18548580 0.31336988 -0.77470639 -0.88087551 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=1.0 energy=-131.38474687 stress="0.0004521374051996153 -0.0001731685236184917 -2.378473727882274e-05 -0.0001731685236184917 0.00040225895299744974 0.0002528741118427385 -2.378473727882274e-05 0.0002528741118427385 0.0004572127632434368" free_energy=-131.38474687 pbc="T T T" +C 10.61985900 11.17784080 8.28561700 2.45650646 -1.04977475 -2.46780227 +C 10.68480580 9.61240740 7.98593200 -0.10060909 2.43539778 1.37925253 +C 8.32189500 11.07932000 8.50120080 -0.15847060 -0.21322263 -1.04816683 +C 8.32517620 9.55501540 8.24799860 1.20578236 1.67796624 0.77521124 +C 9.75952940 9.52286980 12.18843160 -0.35637179 -1.20095547 0.48646018 +C 10.70897140 8.83503260 13.17791260 1.10227885 -0.05203515 -0.73802822 +H 11.43987620 11.63963580 7.60632520 -0.92653800 -0.32084621 1.10327727 +H 10.85597120 11.37790860 9.35623060 -0.52767477 0.06417286 -0.26157524 +H 8.39591240 11.34459960 9.55231540 0.16375242 -0.09671978 0.64104120 +H 7.43294540 11.57195720 8.09533400 -0.37176679 -0.13975735 -0.06860756 +H 10.63329700 9.41878980 6.92828520 0.00217741 -0.05150186 -0.98373101 +H 11.60688780 9.23621040 8.41140220 0.41293953 -0.48111906 0.17751451 +H 7.54820360 9.11078220 8.84512040 -0.39239240 -0.71153839 0.32901655 +H 8.17767240 9.41685740 7.18571720 -0.15545537 -0.40703143 -0.71892909 +H 8.76625420 9.57279640 12.67714080 -0.13773231 -0.11644463 -0.19126708 +H 9.69554200 8.92487200 11.25133240 -0.01286805 0.34775083 0.27711125 +H 10.39953820 7.80001600 13.44935780 0.12601024 0.34700683 -0.41925791 +H 10.74127460 9.39808500 14.12024780 0.02221396 0.24590035 0.26688813 +H 10.16726940 11.39623420 12.61180580 -0.02801585 -0.09249968 -0.09644495 +H 12.20042120 9.62550260 12.23268500 0.38206547 2.01210611 -0.96101218 +O 9.61100880 9.03163920 8.66850600 -1.34386739 -1.20759993 0.41238230 +O 9.40645840 11.66497880 7.76311400 -0.27908869 0.46528889 0.76150899 +O 10.19135040 10.81642420 11.82522960 0.44188415 0.67507268 -0.13975180 +O 12.07673220 8.77690260 12.60749340 -1.52475974 -2.12961625 1.48490998 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=1.0 energy=-131.19491921 stress="-0.0003412457046882905 -0.00010282075512857215 -0.0002155025953553098 -0.00010282075512857215 5.788638955029246e-05 0.00017168494186530576 -0.0002155025953553098 0.00017168494186530576 0.0005992520222399691" free_energy=-131.19491921 pbc="T T T" +C 10.57524880 11.27229360 8.20128840 0.35900257 -0.02524856 -0.62517139 +C 10.64767920 9.78959880 7.96893420 -0.40855824 -1.60348499 1.85678385 +C 8.25807760 11.16255420 8.43142280 0.28081631 1.96800428 3.25412723 +C 8.31865840 9.72561460 8.33106760 -1.63888900 -2.51500917 -2.90481836 +C 11.24544400 9.66484600 11.83115040 3.29717187 2.54801374 0.51917886 +C 11.40935840 8.63442680 12.88935140 -2.47954104 -0.80459735 -0.37865524 +H 11.35605700 11.71376540 7.54017280 -0.32443683 0.28268260 0.45488786 +H 10.72954980 11.50486420 9.26622860 0.24101360 0.08945116 0.09283837 +H 8.32403420 11.46348200 9.54424480 -0.19801943 -0.39584458 -0.73737174 +H 7.39245080 11.66854320 8.06792320 -1.23735478 -0.07757286 -0.51612150 +H 10.57467040 9.51455380 6.90356860 -0.28433692 -0.05473881 0.09650120 +H 11.54414040 9.29039740 8.42971100 -0.42110849 0.57068859 -0.43962168 +H 7.55615280 9.20507840 8.88357460 -0.89695607 -0.07216882 0.46740383 +H 8.12305200 9.43455760 7.19788240 0.38531057 0.30435197 1.50515087 +H 11.96324280 9.43974440 10.99439380 -0.47237455 0.00529299 0.12108877 +H 11.64472500 10.66993560 12.27592940 -0.38730828 -1.20938301 -0.51284319 +H 12.40192280 8.46480840 13.21100360 1.42875961 0.28985035 0.61895175 +H 11.10088600 7.67603120 12.43819200 -0.19089268 -0.41818997 -0.01709664 +H 9.82762460 9.48963340 10.57318380 -0.49875973 -0.29821539 -0.73808524 +H 9.69535980 9.22653900 13.67637220 0.23172306 -0.09109126 -0.21705259 +O 9.50060640 9.13528520 8.76991180 2.50085911 0.68161158 -1.04922500 +O 9.30816080 11.78684280 7.79390000 1.67024303 0.84034568 -1.47010176 +O 9.95518760 9.91748440 11.43285040 -1.20971781 -0.00099952 0.07052326 +O 10.56797180 8.93135760 14.00512640 0.25335412 -0.01374866 0.54872844 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=1.0 energy=-131.36091057 stress="0.00029059394198844624 -9.452077756844523e-05 0.00029749546573835516 -9.452077756844523e-05 0.0003189510340906355 0.0004988810906508517 0.00029749546573835516 0.0004988810906508517 0.0002976423284480872" free_energy=-131.36091057 pbc="T T T" +C 10.69737480 11.28859280 8.07498720 -0.69071730 2.17421839 -0.65190994 +C 10.79809100 9.89403260 8.41251200 0.81937185 -3.55419550 -1.11960211 +C 8.31757740 11.24660440 8.54000260 2.49829855 -1.35372647 0.15763559 +C 8.44442520 9.74439600 8.90756680 2.25267145 1.07818288 -3.35992213 +C 10.78504720 10.01718020 12.83570020 0.40798463 -0.92420366 0.55484426 +C 11.32082760 8.62165120 12.44164260 -2.84173837 -0.97934572 3.28322495 +H 11.40711540 11.58436160 7.25199600 -0.52429818 -0.11444036 0.65527444 +H 10.82530500 11.90230920 8.97329200 0.62387191 0.26695099 0.28208765 +H 8.47611700 11.82772980 9.43843320 -0.19889526 0.48136829 0.79301118 +H 7.41199080 11.49643380 8.05915220 -1.35818131 0.25427740 -0.58278547 +H 10.66008240 9.20863060 7.46462660 0.30208491 1.04224169 1.22240160 +H 11.76408620 9.61721600 8.89519600 -0.19961513 0.24081991 -0.35550447 +H 7.78487220 9.52743700 9.65296160 -1.71174103 -1.02373000 2.49488329 +H 8.24165820 9.11044500 7.98599980 0.21318203 0.42825655 0.78650174 +H 11.44044840 10.53445320 13.55041120 0.32594724 -0.26727841 0.19244289 +H 9.80625400 9.93102380 13.35928040 -0.01329538 -0.19426750 -0.26842885 +H 11.50319360 8.03640580 13.43178780 -0.22316937 0.62856182 -1.40639955 +H 12.20650140 8.66851220 11.92207880 2.49945365 0.38235186 -1.36875874 +H 10.20239500 10.43947040 11.00148020 0.64252962 0.40107569 0.77819837 +H 10.22145620 8.28018520 10.82715900 0.01111826 0.01252016 -0.09314654 +O 9.82898780 9.48923260 9.36107260 -1.82114907 0.03604593 0.65469835 +O 9.36483300 11.59902040 7.61766600 -0.25619419 0.07741703 -0.96397419 +O 10.75906560 10.85622960 11.73215380 -0.99262702 0.65902849 -2.00382322 +O 10.35299540 7.84482420 11.69408240 0.23510751 0.24787058 0.31905090 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=1.0 energy=-155.94251474 stress="0.0003439995022051941 0.00019604621358359543 -0.00010587609867587453 0.00019604621358359543 0.00022851292126406744 0.0002813817553865532 -0.00010587609867587453 0.0002813817553865532 0.00014436121273852506" free_energy=-155.94251474 pbc="T T T" +C 10.43184400 10.90103300 12.42174240 2.12528908 0.45370066 1.22377197 +C 10.52671000 9.37171260 12.29036080 -0.84246554 1.27017585 -0.39949472 +C 8.10853720 10.89215320 12.04197180 1.41592745 -1.53985322 1.78417851 +C 8.17695640 9.37747340 11.89141200 0.28260117 -0.80209110 0.68536426 +C 10.29491380 8.90431840 6.93829240 -2.23676845 -1.91968475 -0.08959724 +C 10.95590260 8.61123940 8.22337800 -0.17620216 -2.40229708 2.43291897 +C 10.39522840 11.15057120 7.38742600 2.04303540 -0.81814778 -0.37345386 +C 11.05677820 10.86461580 8.73889880 2.68034063 -0.06824359 -2.73452437 +H 11.37306340 11.44755700 12.05373740 -0.87363273 -0.79372103 0.30718615 +H 10.27806700 11.24745820 13.48541900 0.44209881 -0.70894692 -0.09851163 +H 7.89912960 11.12564080 13.12124180 -0.20044040 0.02224279 -0.48439455 +H 7.34654800 11.22871880 11.39246420 -0.79319360 1.10990484 -0.92592113 +H 10.78657300 9.11063200 11.22293900 -0.21779733 -0.08043478 0.68437077 +H 11.26483580 9.03367560 12.98887280 0.70078056 -0.62545460 0.41752475 +H 7.24879280 8.86662080 12.26648060 0.53629320 0.36438619 -0.33781887 +H 8.37236520 9.10181080 10.82431960 -0.15313521 0.07275605 0.33678473 +H 9.52622620 8.09001940 6.65436340 0.96325389 0.79867703 0.59854665 +H 11.00771920 8.86956760 6.17065680 1.46543921 0.45227850 -1.75139626 +H 11.17009820 11.29531400 6.59360800 0.06900218 -0.04319309 0.26041691 +H 9.85344000 12.05334540 7.41077520 -1.16733762 1.28103521 0.22924166 +H 10.12918300 8.39344040 9.00420180 0.74700102 0.45280562 -0.59742060 +H 11.55852580 7.65494440 8.22930480 -0.42276050 0.63769697 -0.41411905 +H 11.78357620 11.64809440 8.96379280 0.13534552 0.17924079 0.11998217 +H 10.31683780 10.86002140 9.44195920 -2.09358202 -0.43487930 2.49188123 +O 9.26215540 8.83953560 12.72612820 -0.38694598 -0.06455042 -0.85497604 +O 9.39252340 11.43299520 11.72229800 -2.02018023 1.30231372 -2.33115943 +O 11.84342760 9.60651680 8.69552260 -1.10072542 1.37245694 -0.07878239 +O 9.56055780 10.09124680 6.98555820 -0.92124092 0.53182651 -0.10059857 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=1.0 energy=-155.98195203 stress="0.0002334042172037666 4.8279739571643615e-05 -0.00016244900007967962 4.8279739571643615e-05 3.498349012982926e-05 4.878905919933394e-05 -0.00016244900007967962 4.878905919933394e-05 0.00010486124177502417" free_energy=-155.98195203 pbc="T T T" +C 10.47902360 10.84537060 12.82116280 0.97702343 2.06186631 -1.10078178 +C 10.50988780 9.43599680 12.46710000 -2.14905786 -1.11414186 -2.96190247 +C 8.15617660 11.05891100 12.31603400 2.43887252 -1.36894642 3.13695487 +C 8.17631000 9.57537540 12.00275100 0.36069316 -0.31184604 -0.87550278 +C 11.75590860 10.49137280 7.24382880 2.72803969 -0.27740132 -0.79204414 +C 11.22365000 10.51812440 8.60271680 0.35559768 1.82291240 2.79911315 +C 10.12284940 8.98544220 6.57337560 0.43889428 2.69330949 0.89449272 +C 9.56187740 9.07716960 8.00421840 -1.52947537 0.46052592 -1.01929123 +H 11.43099560 11.41146420 12.57247160 -0.52344902 -0.79157413 0.24321873 +H 10.30041140 10.96316280 13.85864460 -0.21670491 0.10989995 1.78322167 +H 7.95152100 11.16058180 13.43644300 -0.11784280 0.09943982 -0.81452644 +H 7.46987680 11.63959800 11.77644740 -1.02470317 0.82690969 -1.13592080 +H 10.68131080 9.26087360 11.36188180 0.34908559 0.47404048 0.61547226 +H 11.21777460 8.89972320 12.99823500 1.52020502 -1.33677346 1.37648731 +H 7.22265560 9.10662680 12.21791080 -0.37655532 -0.29581727 0.26539020 +H 8.35606820 9.50244160 10.91646420 0.01718186 -0.15829261 -0.21989176 +H 12.87997800 10.63453640 7.24118060 -0.74816439 -0.15813105 0.24877869 +H 11.40361620 11.29072200 6.61562240 -0.77913528 0.80391122 -0.45084316 +H 9.64228000 9.79116740 5.92845620 0.20421851 -0.74213438 0.36123994 +H 10.01118620 8.02545400 6.16242400 -0.36207772 -1.53631040 -0.69792050 +H 11.71065080 9.77603020 9.29490940 0.06030684 0.18963486 -0.50330934 +H 11.34148980 11.54255840 9.09023660 0.34108268 -0.85806725 -0.51214990 +H 8.45500300 8.94142980 7.94825220 0.37456579 0.27260784 0.15961292 +H 9.94196380 8.25357540 8.57434260 0.60698302 -0.76238310 0.79459293 +O 9.20558060 8.79245360 12.67529520 -0.18598160 1.16282353 0.45374343 +O 9.49804920 11.57142820 12.10779020 -1.03568137 0.65721048 -0.78791953 +O 9.83773800 10.33914260 8.65568300 -1.19101866 -1.27861475 -0.85483151 +O 11.54690560 9.24383040 6.61624300 -0.53290261 -0.64465794 -0.40548349 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=1.0 energy=-155.99106039 stress="0.00027590127346838894 -5.184337913913967e-05 -0.0001508912418652614 -5.184337913913967e-05 0.0006957045156753295 0.000165636775967615 -0.0001508912418652614 0.000165636775967615 6.705776916552045e-05" free_energy=-155.99106039 pbc="T T T" +C 10.57454200 11.01207680 12.58072840 1.89522983 -1.97109543 0.43343959 +C 10.51070040 9.41799860 12.73345300 -0.25049689 2.11900128 0.02847000 +C 8.35901400 11.05162400 12.00089800 -1.01194591 -1.23738937 -0.02406108 +C 8.25273840 9.54478460 12.15253320 -1.30311870 -0.75720441 2.28308309 +C 10.01602760 8.72528620 8.30742080 0.25198393 -0.66257095 2.28572048 +C 11.52431600 9.12900080 8.39895440 -1.47745436 -2.42369790 1.70927086 +C 9.66178720 10.49222580 6.88627860 -1.44095110 -0.43268384 -2.74368135 +C 11.09371240 10.83041620 6.91580640 1.59252380 1.90242061 1.01009636 +H 11.57921400 11.29346300 12.16959080 -0.45195449 -0.12401725 0.28096154 +H 10.46473100 11.48293580 13.58014220 -0.26613691 0.03575076 -0.07850212 +H 8.05823940 11.47815120 12.94532980 -0.19319804 0.67448446 0.81507335 +H 7.68739180 11.38840360 11.21364040 -0.25397247 0.18075158 -0.28398196 +H 10.77144620 8.99290360 11.75851280 -0.09981434 -0.27300559 -0.37580790 +H 11.25114660 9.10733840 13.45032740 0.30054345 -0.40055191 0.70676331 +H 7.23611580 9.21560440 12.62126820 1.31459655 0.56947000 -1.12035533 +H 8.46694200 9.05811080 11.21193220 -0.05290356 -0.47332583 -0.66530098 +H 9.63369240 8.24553460 9.31108920 0.62344171 0.99776160 -1.48332199 +H 9.90525100 7.95075580 7.55895080 -0.10904241 -0.47309339 -0.76186331 +H 9.47722520 9.81306780 5.97634580 0.16956328 0.52177669 0.52192786 +H 8.96488780 11.34233520 6.77423560 0.49605243 0.26781170 -0.21694688 +H 11.61026700 9.77124060 9.30093640 0.36785381 0.25016471 -0.19215439 +H 12.09771760 8.16282360 8.55713740 -0.22921098 0.91487812 -0.06072310 +H 11.45653220 11.27936880 5.97361280 -0.12258931 -0.34448274 0.01148608 +H 11.26384480 11.65462620 7.71149880 -0.04694786 -0.98168901 -0.60747133 +O 9.19923140 9.04570780 13.16706400 0.09880107 0.30072224 -0.89005545 +O 9.64554520 11.40705880 11.64527740 0.30208496 1.35919555 -1.14948347 +O 11.91980000 9.68523840 7.21584160 0.41738407 1.32126787 -1.47643719 +O 9.20665520 9.84511540 8.00291860 -0.52032155 -0.86064954 2.04385532 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=1.0 energy=-156.14695123 stress="0.0004965748155797831 -1.1864534629464494e-05 -0.00029090354580712656 -1.1864534629464494e-05 0.0003200166344606793 -6.45543747532382e-05 -0.00029090354580712656 -6.45543747532382e-05 0.000528486453370672" free_energy=-156.14695123 pbc="T T T" +C 10.45365940 10.92659760 12.45936260 1.01123377 1.00555032 0.14172598 +C 10.47039880 9.45439360 12.62196660 -0.25079957 -1.92804732 -1.53520140 +C 8.14519280 10.88186780 12.16320500 -0.46267467 -0.34547231 -2.69173322 +C 8.14481220 9.38095020 12.21266160 -0.67693802 -0.63787772 2.82821610 +C 9.49290580 10.10746140 8.35515560 1.78293079 -0.22490580 2.52514662 +C 10.52488060 8.91388120 8.67259240 -2.03534061 1.38230380 -0.71220456 +C 10.88956540 10.72700940 6.54561080 1.28362616 1.79018373 1.48158433 +C 11.89341720 9.63510020 6.84337060 -2.03677149 -0.16289039 0.97055816 +H 11.39888080 11.34733740 12.04165580 -0.34623091 -0.37291137 -0.03811642 +H 10.35310840 11.37212440 13.45535860 -0.18706245 0.30828356 0.41535243 +H 7.91464020 11.30488280 13.10938520 -0.10084698 0.64283154 1.30094531 +H 7.40006160 11.20643580 11.40334620 0.01514284 0.07963029 0.38647431 +H 10.64415700 8.94883620 11.59391280 -0.02856555 0.55866148 1.08137293 +H 11.20646260 9.05453220 13.31505880 0.46682461 0.18367388 0.23787187 +H 7.22294840 8.93689460 12.72200600 0.69452199 0.69567038 -0.66431536 +H 8.24134560 8.92113580 11.24821340 0.34347401 -0.36939837 -0.96846635 +H 9.07798300 10.50043520 9.33804300 0.17897110 -0.37892408 -1.02084893 +H 8.75510300 9.71113120 7.70330620 -1.21528970 -0.37888572 -0.88662924 +H 10.17709440 10.42312200 5.80602920 -0.70147603 -0.26065715 -0.72737297 +H 11.47645540 11.61907800 6.24707460 -0.43654845 -0.03985278 -0.33558333 +H 11.20312040 9.31116640 9.45199160 0.32765778 -0.38299077 -0.14824685 +H 9.91608720 8.03823360 9.01400160 0.64430387 0.32263715 -0.04786204 +H 12.35858240 9.26027900 5.94950040 0.32567546 -0.36404737 -0.63883174 +H 12.63008240 9.96168040 7.56344080 0.66409472 0.37953766 0.38434183 +O 9.21227000 8.97368720 13.12615500 -0.23073230 0.06048283 -0.66924140 +O 9.39376920 11.34778560 11.61796920 -0.27757260 0.10546291 0.27523941 +O 11.12831180 8.56169740 7.43454540 0.75905471 -1.00559263 0.17237581 +O 10.19548360 11.19778920 7.76993460 0.48933753 -0.66245576 -1.11655128 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=1.0 energy=-155.86230141 stress="0.0006221238451864945 2.8070432071055723e-05 -0.0005531745617143386 2.8070432071055723e-05 0.0002515692557033722 -4.341664277017517e-05 -0.0005531745617143386 -4.341664277017517e-05 0.0006857560307248743" free_energy=-155.86230141 pbc="T T T" +C 10.48135580 10.81113160 12.25856000 2.83282661 -0.16528679 -0.49155065 +C 10.49934100 9.30495560 12.43399280 -1.64137965 -1.00042327 -2.09892993 +C 8.18735020 10.81728040 11.88601360 0.27962324 2.12761589 -2.03381241 +C 8.14551920 9.34879740 11.97157260 1.01447900 -0.71791021 -0.19440179 +C 9.59199320 10.04592940 7.06393100 -3.47759051 -0.54793740 -2.50559566 +C 9.88099040 8.81330940 7.81738380 -0.24394907 -2.94304442 -0.05432364 +C 11.46190240 11.08574260 7.88726920 -0.18941665 1.15888687 0.95367388 +C 11.81636760 9.81155020 8.64841540 -2.65293490 0.46640358 -0.32511015 +H 11.48977500 11.15891220 11.82632880 -0.97982804 -0.40892571 0.57514829 +H 10.39118040 11.21823560 13.24647600 -0.23738602 0.83410531 1.05152012 +H 7.97506340 11.31286100 12.83269920 0.04730031 0.14014531 0.49674151 +H 7.50479200 11.25138180 11.10129620 0.18129651 -0.54399643 0.63099831 +H 10.68985720 8.82621700 11.39733040 0.11395702 0.36913689 1.19015497 +H 11.17391680 8.90311580 13.18816400 0.27528911 0.14000300 0.12630256 +H 7.24202160 8.97349100 12.41146820 -0.99689537 -0.18988973 0.08564152 +H 8.32868000 8.90947820 10.98303100 -0.32684855 -0.09116840 -0.48762321 +H 8.43223560 10.17287320 6.95429680 1.49171940 -0.40013221 0.10463421 +H 9.95719940 9.95949780 5.97481580 0.04368473 0.22420554 1.05843418 +H 12.01993560 11.16493620 6.92574560 -0.58261207 -0.21757349 -0.04600289 +H 11.78015820 11.99665100 8.49214360 -0.49661386 -0.83704705 -0.45410160 +H 9.33521620 8.81079760 8.82841300 0.60383485 -0.01813948 -0.91546051 +H 9.61043500 7.85373560 7.20883960 -0.06930920 1.47432104 0.95181028 +H 12.83855300 9.70125620 8.72574540 2.59512880 -0.36614864 0.18435539 +H 11.36493640 9.89729260 9.65865560 0.07478781 -0.10478043 -0.08782344 +O 9.15818500 8.84503580 12.82655960 1.23648103 0.09942598 0.82560043 +O 9.51763220 11.28503880 11.37729740 -1.79294513 -0.64773660 0.41239440 +O 11.29572920 8.64445560 7.97792320 0.17724888 0.48683721 0.55595186 +O 9.98406740 11.16384080 7.73318920 2.72005173 1.67905364 0.49137396 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=1.0 energy=-156.19421382 stress="0.0003673060212963008 -5.6391242280696254e-05 0.00029101275973381123 -5.6391242280696254e-05 0.0005052490527516254 -0.0001529864915127839 0.00029101275973381123 -0.0001529864915127839 0.0009778104359167042" free_energy=-156.19421382 pbc="T T T" +C 10.37573340 10.96507960 12.62610600 2.44839971 1.92899032 -0.53072727 +C 10.46299800 9.47962160 12.75120980 2.04402919 -0.43285690 -0.97053419 +C 8.11713460 10.84283840 12.34499600 -3.02505382 1.27367177 0.67870491 +C 8.19756360 9.37448160 12.45127380 -0.28049620 -2.54646546 -1.79802647 +C 11.30361740 9.71236800 6.19513260 -1.31624100 1.21917411 0.36609939 +C 12.05664440 10.20960180 7.45234100 1.52422879 -1.07049294 -0.91490418 +C 9.38392620 9.44978620 7.54734900 -1.11721447 0.09769757 0.27971928 +C 10.16743260 9.89549680 8.76747060 -0.48001103 0.98336625 -0.46273012 +H 11.33219720 11.43473180 12.12332740 -1.51560905 -0.95511488 0.68958627 +H 10.33464040 11.43132080 13.63651180 -0.30568607 -0.03846206 -0.10682673 +H 7.86009740 11.25302580 13.38546020 0.45438577 -0.13121051 -0.72478527 +H 7.24079820 11.19459320 11.68502500 0.99583298 -0.61160022 0.61231655 +H 10.72507020 9.04595040 11.74017700 -0.35220865 0.09857622 0.34519250 +H 11.27590180 9.14073960 13.41906760 0.03937643 0.36034136 0.02276342 +H 7.29049960 8.88113900 12.85453640 0.19509176 0.36227353 0.09822228 +H 8.32546260 8.91251840 11.35949860 -0.04867325 0.71087278 1.63547112 +H 11.94665300 9.17330040 5.49662720 0.08593232 -0.26702127 0.01808132 +H 10.82939480 10.60842880 5.62658900 0.58573765 -0.97087229 0.71494725 +H 8.87331340 10.33661100 7.07240340 0.18846396 -0.33365464 0.27220012 +H 8.58804900 8.69031180 7.82148500 0.61974936 0.62875543 -0.13348818 +H 12.60157620 9.30323820 7.90323860 -0.50691309 0.70171745 -0.30533451 +H 12.85454020 10.94509420 7.17922000 -0.45321921 -0.24388504 0.06658548 +H 9.52968340 10.47121520 9.44434160 -0.06900528 -0.04226111 0.25466494 +H 10.58476340 9.03416140 9.27029440 0.36537946 -0.62886865 0.43229682 +O 9.30337140 8.95513080 13.26444940 -1.82855143 -0.56791298 0.30884812 +O 9.27245720 11.37812720 11.82165060 1.16123325 0.55559251 -0.22942779 +O 11.21945900 10.80648340 8.38939380 -0.57689991 0.13552768 0.44155196 +O 10.22079320 8.82274960 6.61545240 1.16794182 -0.21587803 -1.06046706 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=1.0 energy=-156.04193552 stress="7.508067989404031e-05 -0.00045851476077162347 0.0002919209305191729 -0.00045851476077162347 0.0009739486456997738 7.542307660166801e-05 0.0002919209305191729 7.542307660166801e-05 0.0006117259029223752" free_energy=-156.04193552 pbc="T T T" +C 10.49254560 10.99359240 12.63015920 -3.28338428 -0.94687648 0.37408182 +C 10.49338800 9.43955700 12.63676000 2.25495846 1.73722164 0.40152268 +C 8.16691980 10.82937760 12.17890900 -1.15016988 1.10252106 1.68860327 +C 8.24616980 9.31871460 12.24990880 -1.61896972 0.57195747 0.94506130 +C 10.49861600 9.17032880 6.36462860 -0.00256861 -1.22692948 -0.89714343 +C 11.50759400 10.26400480 6.50913300 -0.12843771 2.31418680 -0.85301952 +C 9.87616680 9.33769240 8.64641920 0.19881166 0.95683446 -1.43689841 +C 10.87888820 10.47953380 8.77069740 -1.13329789 2.34314845 0.19003339 +H 11.36471180 11.38050820 12.22569580 1.81315758 0.97631065 -1.03552152 +H 10.32230240 11.40140820 13.66961680 0.03976106 -0.31586552 -0.66245862 +H 7.94784960 11.25358940 13.21677880 -0.07287984 -0.61841755 -0.48101199 +H 7.36130740 11.23765000 11.55280680 -0.13715408 -0.38415771 -0.28334717 +H 10.81072000 9.04791880 11.67080240 -0.10470086 -0.10201905 -0.77804029 +H 11.25649620 9.08245460 13.33887500 0.28079695 0.08273961 0.21818275 +H 7.30008740 8.91142460 12.72276420 0.78746663 0.27310615 -0.49011768 +H 8.35637680 8.93672140 11.25368040 0.15855822 -0.66744798 -0.98511955 +H 10.80400720 8.37981580 5.60632780 -0.07342854 0.71743037 0.65693368 +H 9.54382680 9.58224020 6.01147540 -0.26141930 0.27912515 -0.10251482 +H 8.86848120 9.74605580 8.37031540 0.30388406 -0.06228728 0.42134775 +H 9.84467780 8.76813860 9.56151660 -0.13402105 -0.49448990 0.42217041 +H 12.52207340 9.87983340 6.80022420 -0.49251434 0.29509898 -0.10025006 +H 11.55488520 10.91896320 5.55029220 0.19421114 -1.18502779 1.15057777 +H 10.48529980 11.29832800 9.45541000 0.35449669 -1.07201883 -0.21083077 +H 11.86715100 10.14368580 9.12375380 0.10358860 -0.10471799 -0.13724881 +O 9.31665620 8.94161400 13.08101160 -1.67528863 -1.35128886 0.82554463 +O 9.33383460 11.45724220 11.75162340 2.69247739 -0.35657472 0.35063006 +O 10.99043580 11.24257620 7.50510400 0.95446241 -2.18093955 0.26217976 +O 10.28435500 8.46698560 7.57875900 0.13160392 -0.58062211 0.54665336 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=1.0 energy=-156.13916576 stress="9.2684606723229e-05 8.562967916202414e-05 -0.00022805118690195285 8.562967916202414e-05 0.0009436380860713655 -1.7520914757814447e-05 -0.00022805118690195285 -1.7520914757814447e-05 0.0006104771017764685" free_energy=-156.13916576 pbc="T T T" +C 10.53016700 11.02304460 12.62413480 0.09787238 -1.88727152 -1.41513774 +C 10.57165260 9.48763220 12.78031180 -0.81682030 0.38657419 -0.25426855 +C 8.24433940 10.84997440 12.05961180 0.85833345 1.36544056 2.41761733 +C 8.27389080 9.35855640 12.30389340 0.94217609 1.19573525 -1.46449919 +C 9.28790780 9.46619760 7.67089980 -1.71989302 2.00012765 -0.19150450 +C 10.25734720 9.22613940 8.75174760 -0.47405577 0.25916774 2.80811759 +C 10.99427360 10.41710720 6.39183920 1.12113618 0.83681296 -0.81201835 +C 12.01803300 10.15100040 7.49656240 -0.42169244 -1.15524607 0.58224329 +H 11.46063280 11.31764280 12.15279320 0.60499536 0.50522939 0.25173204 +H 10.34354760 11.44015440 13.60531880 -0.21230123 0.72373527 0.41628769 +H 7.94234620 11.38958300 13.07902940 0.58072048 -0.75061001 -1.60920568 +H 7.54659780 11.16853300 11.31930660 -0.74887081 0.13494223 -0.86821635 +H 10.87179940 8.98583880 11.83677220 -0.11315335 0.16238597 0.03339305 +H 11.23136840 9.17827320 13.56437960 0.79419478 -0.17004560 0.67386797 +H 7.32473060 9.06816460 12.64070200 -1.52415316 -0.77113592 1.01263628 +H 8.39819520 8.91501360 11.30167220 0.38251513 -0.51739958 -0.07159556 +H 8.26202440 9.76914760 8.07338400 1.03775393 -0.48213260 -0.23828986 +H 9.15433560 8.62529140 6.99913220 0.08575238 -0.53312295 -0.46789085 +H 11.01211680 9.55253520 5.69979160 -0.22306762 -0.10939311 -0.02039495 +H 11.29726420 11.32686120 5.75675000 -0.36940095 -0.87812271 0.87203085 +H 10.26405800 10.13216260 9.47403520 -0.18989179 -0.89798900 -0.78044242 +H 9.95347700 8.34073840 9.36511880 0.03383405 0.30103445 -0.22163903 +H 13.00828460 9.84469840 7.10424960 -0.30177335 0.18465843 0.10227376 +H 12.09465040 11.03035560 8.16547800 0.07266476 -0.14227234 0.00596478 +O 9.28281540 9.01399160 13.22045980 0.13655889 -0.41596097 0.06852171 +O 9.55089080 11.33830400 11.62050600 -0.97680503 0.04124155 0.83710262 +O 11.55100860 8.96634260 8.32312200 1.59026787 1.18749902 -1.60289549 +O 9.70651900 10.65353180 6.92399360 -0.24689694 -0.57388224 -0.06379042 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=1.0 energy=-155.7049507 stress="0.0001042987632141087 -0.0003220036875475047 7.60377653864215e-05 -0.0003220036875475047 0.00024213394763324714 0.00019242489623026712 7.60377653864215e-05 0.00019242489623026712 0.000523642318273928" free_energy=-155.7049507 pbc="T T T" +C 10.45657360 10.93322200 12.57379200 0.77049062 -1.33479705 -0.69219641 +C 10.45154960 9.42081360 12.80768420 3.49723292 -0.49416524 0.75264701 +C 8.12666980 10.76777200 12.19796520 -0.33684651 1.75430004 -0.87687989 +C 8.14486480 9.32595040 12.44884960 1.89326483 -1.75619630 -1.54668067 +C 10.92465280 10.31504820 6.19623300 1.37662828 -2.16461974 -1.49828344 +C 11.96133380 10.51487260 7.24578920 -1.50297471 0.33490284 2.22751035 +C 9.49637900 9.26004220 7.73304360 -3.20194607 1.39843405 -0.94155432 +C 10.43630600 9.55537320 8.80107300 2.20173245 -0.77565167 1.47385909 +H 11.42519140 11.21985060 12.07037000 -0.86903413 0.04870241 0.33025226 +H 10.35299100 11.40730080 13.54937580 -0.09308685 0.55270353 0.38777895 +H 7.94769420 11.36411320 13.10159120 -0.62123146 -0.01776156 0.36372596 +H 7.44331480 11.06565600 11.35213680 -0.01800787 -0.33990412 0.89819038 +H 10.73224820 8.81814280 11.92046480 0.09994269 0.42766587 -0.47822954 +H 11.29091940 9.11624960 13.58686460 -1.41933481 0.64700930 -1.04340187 +H 7.25491420 8.91903980 12.85942320 -1.00819789 -0.36724129 0.77547682 +H 8.34205160 8.77601440 11.46872560 -0.43114808 0.49031157 0.44261854 +H 11.38167680 10.07141840 5.17190040 -0.27771630 0.52577548 1.08881303 +H 10.27876300 11.13290420 6.10262240 -1.08687448 1.89167474 -0.15358838 +H 8.70856380 10.16924380 7.68054580 1.18286778 -1.47122402 0.03083044 +H 8.86468360 8.33617160 7.97656420 0.92163212 0.79271285 -0.60200608 +H 12.64476700 9.68550460 7.35464600 0.31033065 -0.65755757 0.02756439 +H 12.50124720 11.41511820 7.13197020 0.80010139 1.27715325 -0.32044008 +H 9.97256900 9.72777700 9.75425860 -0.71365536 0.12406842 0.66561070 +H 11.08720580 8.62508060 8.95572740 -0.18019320 0.76632229 -0.18435661 +O 9.26552540 8.94865460 13.27826620 -2.37251002 -0.31632036 1.53512966 +O 9.37424140 11.22020580 11.70599120 0.88151795 0.68692252 -0.81573271 +O 11.24856900 10.72474060 8.60203780 0.70410311 -0.91387961 -2.15088440 +O 10.13859440 9.16402620 6.46331440 -0.50708703 -1.10934066 0.30422679 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=1.0 energy=-157.9353338 stress="0.00032812437353972905 0.00017451291347666135 -0.000431319213517761 0.00017451291347666135 0.0004736296611425376 -0.0001913373944047006 -0.000431319213517761 -0.0001913373944047006 0.00024262404341282971" free_energy=-157.9353338 pbc="T T T" +C 11.94865740 10.86715200 7.89356660 -0.02786171 1.75394195 -3.06125198 +C 11.86003740 9.40606340 7.85780040 1.09899064 -2.37487975 1.28171587 +C 9.58822000 11.01532740 7.67909420 0.54215069 -0.21387248 -1.37703805 +C 9.56093100 9.46673040 7.64514220 -1.99743455 0.52740201 2.41136019 +C 9.26457300 9.48092420 12.60272860 -0.87203433 0.06420708 -0.97717486 +C 8.12928400 10.00336400 13.48999100 2.92573710 -0.19672445 2.32123856 +C 9.92288440 10.56500780 11.72938420 -0.30192029 -0.89387173 0.23775036 +C 7.57077480 8.90611760 14.41749200 0.57061823 2.33353030 1.39421543 +H 12.83909640 11.29120860 7.34523740 -0.25533917 -0.65981340 0.70505908 +H 11.86737320 11.28655460 8.86053520 0.08374749 0.37205724 1.55953900 +H 9.44868320 11.43110220 8.70093120 0.24843217 -0.20685228 -0.15115874 +H 8.80230280 11.44299420 7.01806640 0.20214435 -0.21624185 0.23412329 +H 11.98190800 8.95042640 6.84798440 -0.06224386 0.36904102 0.20248694 +H 12.65794140 8.96714400 8.53596900 -0.54323863 0.29853818 -0.63273619 +H 8.66046480 9.07818760 8.20759820 0.20891316 0.47058066 -0.68875335 +H 9.52883040 9.06517420 6.64890840 0.25714635 -0.20725938 -0.95893131 +H 10.07526120 8.99677880 13.14172020 0.10316730 -0.24731152 0.53635963 +H 8.78489560 8.70430600 11.96197900 0.46172256 0.10139803 -0.09905087 +H 7.39552600 10.50538980 12.95093340 -1.69377870 0.75836071 -1.38333291 +H 8.59727300 10.83106240 14.13184420 -0.55566754 -0.77397239 -0.35990874 +H 9.16013940 10.97726280 11.06496820 -0.32998331 0.52890695 -0.15200500 +H 10.30580560 11.35074620 12.41664660 0.10684765 -0.10263071 -0.49302569 +H 7.09858340 8.13050800 13.87576760 -0.66373893 -1.12093950 -0.57388536 +H 8.39307380 8.53032520 15.05858280 -0.20598754 -0.22178709 -0.31369707 +H 6.86670800 9.40953120 15.13784340 0.12371327 -0.62980439 -0.52659252 +H 10.70868800 9.52210300 10.23998880 -1.33653533 -1.75432814 -2.41827807 +O 10.60499920 8.91215660 8.43426800 1.14202726 0.46513594 -0.83412007 +O 10.86576380 11.44484300 7.07151500 -0.90018542 -0.38909740 1.19890110 +O 10.99048880 10.04438320 10.94686760 1.67059109 2.16628639 2.91819133 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=1.0 energy=-157.80432317 stress="0.00044381078887853915 0.0001580473567724151 -0.00029805549762769326 0.0001580473567724151 0.0005712773786094682 0.00012381429576780904 -0.00029805549762769326 0.00012381429576780904 0.0001876552972355044" free_energy=-157.80432317 pbc="T T T" +C 11.86497040 10.92747620 7.51442760 1.47295888 1.34099560 -2.39332900 +C 11.84516920 9.41269760 7.37520320 -2.08608575 0.78069923 -0.04081238 +C 9.53909620 11.01957360 7.55776240 -1.81848689 0.28764430 -0.12118046 +C 9.46986380 9.50716500 7.51556020 -0.20563756 -0.05732175 -2.19277347 +C 9.17203920 10.11858060 12.57291600 -2.32579445 -0.65452290 -0.49741131 +C 10.21015120 9.12302860 12.17320860 0.33431735 -0.79598183 -0.79241492 +C 8.03426460 9.45389660 13.46915860 2.12636512 1.92639050 1.14572855 +C 11.35252480 9.74429080 11.42781720 2.54645242 -0.35207757 0.61227327 +H 12.73009020 11.36656000 6.85078960 -1.17824381 -0.70127937 1.17311357 +H 12.02180540 11.28831520 8.54991280 -0.21112563 -0.24963576 -0.02873757 +H 9.52625480 11.33305720 8.59536420 0.05083938 0.27859044 0.88002489 +H 8.61445880 11.47005260 7.09053500 0.75384207 -0.28950750 0.10638885 +H 11.81265400 9.06738480 6.31610640 0.28774422 0.27349591 0.20606356 +H 12.64678740 8.98885980 7.93277200 0.93282493 -0.63961746 0.41927476 +H 8.62136180 9.03838100 8.02451140 -0.16090821 0.28657450 0.34090392 +H 9.37933260 9.19555980 6.42781220 -0.13462887 0.23165761 0.38693878 +H 9.59722000 10.98910940 13.06538140 0.14159406 0.23445264 0.41037846 +H 8.68569520 10.49885000 11.62890800 0.16449275 -0.05960348 0.53218265 +H 9.81960180 8.29384060 11.52425040 -0.16876872 0.46230073 0.44675303 +H 10.62617080 8.64228700 13.04525300 0.16703816 -0.44599030 0.75530798 +H 7.62048460 8.58996280 13.01192020 -0.55290496 -1.10182281 -0.80213913 +H 8.55317480 9.10914160 14.42458920 -0.72662492 0.39149134 -0.74303061 +H 11.07102100 10.23205640 10.53033820 -0.59167005 0.33413241 -1.35032978 +H 11.85836720 10.56310700 12.00494380 -0.21237942 -0.53636140 0.03507689 +H 12.17663860 8.97752000 11.16633280 -1.07697639 0.94366572 0.28306914 +H 6.57716180 10.63862520 13.05265940 -1.20903857 0.69064357 -1.96873323 +O 10.62838300 8.93799180 8.01628500 1.44543179 -0.94292555 1.02232621 +O 10.67891100 11.54414760 6.91826640 0.84489263 -0.59058591 0.23938939 +O 7.01450580 10.40458760 13.84065820 1.39048044 -1.04550094 1.93569797 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=1.0 energy=-157.72570253 stress="0.00030893502225294735 5.227629645362006e-05 0.00036536586690904735 5.227629645362006e-05 0.0007214574691664356 -0.00011369973050102318 0.00036536586690904735 -0.00011369973050102318 -0.00012448165040656673" free_energy=-157.72570253 pbc="T T T" +C 11.81834660 10.98430520 8.26379600 -1.12384074 -2.45144639 -1.44007138 +C 11.76093660 9.40283700 8.34636460 -0.15157761 1.40518301 1.72739408 +C 9.45867420 10.96884600 7.95483880 1.20334305 -0.05243669 -2.88412941 +C 9.39652500 9.44629320 7.97638200 1.94065651 2.16242907 0.80066896 +C 8.89857820 9.75633540 12.23414700 0.05677829 -0.99494125 -1.14940259 +C 9.77956240 8.52434540 12.43276560 0.06524863 -0.63320987 1.54059866 +C 9.75314220 10.94672960 11.87636000 -1.02780357 1.84338993 1.61371992 +C 9.05427440 7.26451600 12.89566500 -2.58952703 0.63503854 1.48877291 +H 12.73044740 11.23565340 7.78370840 1.16800651 0.61229827 -0.51173019 +H 11.72446560 11.42555540 9.21146560 0.04177318 0.70029370 1.86735312 +H 9.34550380 11.45991860 8.85709600 -0.59756554 0.66086517 2.58348807 +H 8.77472040 11.42152620 7.24382920 -0.61486638 -0.05923565 -0.28564778 +H 11.97714280 9.00304640 7.36211240 0.06297564 -0.40959965 -0.56186039 +H 12.49903580 9.02531120 9.12241120 -0.61286132 0.24585176 -0.78987754 +H 8.53945740 9.14743040 8.49469020 -1.87744615 -0.80749331 0.42900387 +H 9.53214980 9.08248980 6.97909960 -0.20531006 -0.64319013 -1.02223009 +H 8.20408860 9.49742140 11.36600500 0.41567064 0.52950380 0.89764727 +H 8.32471300 9.95417180 13.14350220 -0.33407143 0.03079926 0.10092724 +H 10.59373240 8.69816060 13.15969760 -0.14028679 0.35335601 0.22544662 +H 10.32639300 8.27408140 11.56133460 0.49299681 -0.07355994 -1.60417014 +H 10.34002360 11.30794800 12.78094720 -0.29436166 -0.50888745 -0.64739447 +H 10.45370280 10.71493800 11.10174200 0.43479759 -0.06532051 -0.87309850 +H 8.55141180 7.43295300 13.93983960 0.58222194 0.00376921 -1.47227610 +H 8.19084880 6.97276000 12.22395120 0.76706991 0.22487465 0.35462289 +H 9.64387780 6.38698280 13.09279320 0.80861519 -0.50298662 -0.31411735 +H 8.31878300 12.34864800 12.13381740 0.17560935 -0.19115632 -0.00788495 +O 10.45451080 9.00113240 8.82395280 1.02776410 -0.68704697 0.06205936 +O 10.75377360 11.45589140 7.42909440 -0.27470410 -0.65014992 0.05620790 +O 8.94340700 12.10364540 11.42501800 0.60069503 -0.67699170 -0.18402000 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=1.0 energy=-157.73276038 stress="0.0007377026069759013 -0.0001059186283190583 0.00018298418301323903 -0.0001059186283190583 0.00041562230490387644 0.00010757068712807922 0.00018298418301323903 0.00010757068712807922 0.000779819786270595" free_energy=-157.73276038 pbc="T T T" +C 11.81578260 10.81264460 8.34370860 2.74416171 0.25954279 -1.46495220 +C 11.85457180 9.30202780 8.43905800 -2.02726611 -0.07052269 -2.86311664 +C 9.53894160 10.79911300 7.79692060 0.09987209 2.37043347 0.13731625 +C 9.51914580 9.32746640 7.85314520 1.68172478 -0.41721017 1.28867820 +C 9.49970040 9.99645400 12.24268300 -1.45756132 1.11346648 -0.03718824 +C 9.20672640 8.66298860 12.84573060 1.38737801 -2.28422571 -1.05227505 +C 8.17878780 10.70702520 11.83617540 0.55547052 0.06706513 -0.86136093 +C 10.57094160 7.93600820 13.19986440 -2.38742993 -2.82065948 -1.64766053 +H 12.85521040 11.19288120 7.98990540 -1.38943317 -0.44754457 0.19130834 +H 11.73276240 11.21481580 9.33116200 -0.64765441 0.61806037 1.15487163 +H 9.28689560 11.29814420 8.79679500 -0.00414421 -0.74094524 -0.76055814 +H 8.81868060 11.20586980 7.04500360 0.34620545 -0.22401360 0.27046033 +H 12.09480000 8.84820820 7.38025820 -0.19829413 0.57759904 1.54882415 +H 12.50291280 8.91700540 9.16770060 1.30729701 -0.46001015 1.16942389 +H 8.60414300 9.02033460 8.29151600 -1.28158805 -0.67224678 0.25962406 +H 9.69597120 8.88583740 6.86574240 0.09706588 -0.23657789 -0.11827324 +H 9.99401800 10.62719240 13.00751240 0.12827744 0.05954624 -0.37701084 +H 10.09084720 9.91400040 11.31748440 0.34810668 -0.11311992 0.20075718 +H 8.65864760 8.00939940 12.08380820 0.40853935 0.59350342 0.83207413 +H 8.61816220 8.68503120 13.75629420 -0.44142158 0.33100945 0.31405028 +H 7.65360960 10.14426620 10.98746020 0.54881090 0.49099906 0.68549412 +H 7.49021400 10.76814820 12.65704060 -0.57566678 -0.19138211 0.75095057 +H 11.17031760 7.74702720 12.26540300 -0.34530345 0.26172846 0.66607856 +H 11.11524580 8.50095740 13.88635020 1.16495049 0.97230185 1.38989724 +H 10.31150800 6.87371940 13.63408680 0.63584526 1.74911678 -0.51258525 +H 9.07497700 12.06846820 10.80972480 0.47130603 0.31082424 -0.49721401 +O 10.53241220 8.86296440 8.84664340 -0.44301014 0.01212862 -1.09112046 +O 10.84930000 11.31241580 7.42151160 -0.31233412 -0.57125411 0.31832004 +O 8.40317720 12.09850580 11.49801320 -0.41390419 -0.53761299 0.10518655 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=1.0 energy=-157.63197295 stress="1.7207809452514514e-05 -0.00032775724797294456 -7.466644965788282e-05 -0.00032775724797294456 9.685489601172442e-05 0.00022782492595463047 -7.466644965788282e-05 0.00022782492595463047 0.000978039043671458" free_energy=-157.63197295 pbc="T T T" +C 11.89673200 10.91159480 8.28008060 -2.76203738 -0.01777403 2.73301558 +C 11.84587380 9.43128420 8.21674120 0.97632304 -1.43899429 -2.42989405 +C 9.54881000 10.98148700 7.82973500 1.45570821 0.52938129 0.97614185 +C 9.54381540 9.47384000 7.65467260 0.69315619 -0.58806845 0.27547357 +C 9.10393520 9.63693900 12.57721080 -0.64163177 -0.47894374 2.12435826 +C 10.14804820 10.72794040 12.60552740 0.30131108 -0.48959303 2.49142130 +C 8.43652160 9.44609680 11.28016300 0.45180139 1.15650852 -3.27049881 +C 10.88726480 10.81229680 14.00099280 -3.60704682 -1.33856062 -0.03504813 +H 12.81971700 11.30557660 8.03472720 2.15706787 0.95889285 -0.78576547 +H 11.68869100 11.14429020 9.40258100 0.29703866 0.08697903 -1.14134727 +H 9.29229660 11.29250280 8.91167580 0.30320456 -0.52488597 -1.18276461 +H 8.89602540 11.49431780 7.15317700 -0.71497076 0.32137972 -0.57037063 +H 12.09703380 9.07039100 7.14780420 -0.08643307 0.51896947 0.78893708 +H 12.62422200 8.94935880 8.83138600 -0.28129601 0.09788600 0.36161660 +H 8.60606800 9.01406400 8.02652160 0.15792873 0.17425649 -0.24443317 +H 9.75797840 9.13950960 6.58679260 -0.26853566 0.47397280 0.80972066 +H 9.51391260 8.64887760 12.86279340 0.32778907 0.15563153 0.03766896 +H 8.33306000 9.82239040 13.41001900 0.58256031 0.01749311 -0.87416802 +H 9.71931480 11.69957160 12.42004000 -0.32943587 0.61010344 -0.38130420 +H 10.90255880 10.51185820 11.89699080 0.97185357 -0.11074307 -1.31209409 +H 7.98967760 10.45350480 10.90737820 0.34652863 -1.04773222 0.43595122 +H 9.20260580 9.15486280 10.44421440 -0.91453022 0.51568826 1.38143396 +H 10.14293400 10.99328180 14.83976580 0.54360456 0.02394303 -0.76348762 +H 11.38196600 9.90369240 14.28044260 0.45818158 -0.93777479 -0.05635906 +H 11.57131880 11.56935040 13.99965640 2.04246095 2.34310884 0.03395160 +H 6.79647240 8.57816100 11.81774180 -1.79799403 0.44095556 1.59773549 +O 10.58236400 8.90233180 8.52005100 -1.01763388 -0.01410681 0.20646829 +O 10.88866080 11.53729300 7.48910740 -0.89738803 -0.55791435 0.17082565 +O 7.48648540 8.40964900 11.21604940 1.25241509 -0.88005856 -1.37718495 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=1.0 energy=-157.98439057 stress="0.000506265114263737 -4.19242542476126e-05 0.0002766773614376286 -4.19242542476126e-05 0.00041254508486708786 0.00025675856497930493 0.0002766773614376286 0.00025675856497930493 0.0004905664330612607" free_energy=-157.98439057 pbc="T T T" +C 11.83369280 10.98433380 7.74968100 0.50032379 1.45146855 0.26643898 +C 11.82582420 9.45320260 7.58212240 -0.67367555 1.95844195 2.37853426 +C 9.49922360 11.02369240 7.66403860 -1.33569497 0.74609614 -0.53984478 +C 9.44169140 9.53158720 7.50108240 1.43062803 -0.05086135 0.52013314 +C 9.31563560 9.59368960 12.79151860 0.56040660 -1.21397616 1.56561680 +C 10.11243080 9.84859080 11.56477900 -0.40338018 0.64687057 -2.44717272 +C 7.84931480 10.03005660 12.71370100 1.11017770 -0.00965921 0.24533328 +C 11.57161840 9.44398220 11.57039100 -0.06727510 1.73585269 1.08855884 +H 12.73843360 11.45174180 7.26443160 -0.63372804 -0.36226764 0.23006025 +H 11.85195660 11.33813220 8.86590540 -0.14380852 -0.79057360 -1.46865501 +H 9.36345660 11.27379700 8.73883240 0.39948347 0.03003997 -0.04601305 +H 8.63475160 11.49460460 7.14305980 0.25224479 -0.10315483 0.04357914 +H 11.90217000 9.22907420 6.56134100 0.23745445 -0.66872450 -1.95222845 +H 12.64427180 9.04714120 8.18456860 0.14859831 -0.31658577 -0.10763919 +H 8.58924880 9.09607220 7.99564020 -0.58986325 -0.21024298 0.44453957 +H 9.43956280 9.19511700 6.47133700 -0.05023361 0.05412854 -0.82125619 +H 9.39159420 8.47358340 13.00793800 -0.33794135 0.99511275 0.01757180 +H 9.83677640 10.09735120 13.67584560 -0.59725779 -0.35091689 -0.66391474 +H 10.03472140 10.91438020 11.28745600 0.11010580 0.25805155 0.16871886 +H 9.63824720 9.37613460 10.65492540 0.13117693 -0.02898059 0.66686407 +H 7.83219300 11.09839740 12.45676560 -0.17612924 0.30879772 -0.08190501 +H 7.35238780 9.47810480 11.91689460 -0.27540242 -0.16501093 -0.23526899 +H 12.05918980 9.95975360 12.43668220 0.05628665 -0.18575311 -0.46031697 +H 11.62419280 8.41117220 11.78157600 0.42307442 -1.62468431 -0.03145009 +H 12.08880240 9.73506260 10.64766780 -0.01749876 -0.23042628 0.01954356 +H 7.53153340 10.23370680 14.68267220 -0.27748700 -0.47403748 -1.06717174 +O 10.61291680 8.97260940 8.15063000 -0.39377329 -0.83616497 0.10060588 +O 10.66897640 11.60527280 7.08692660 0.84245066 -0.89500166 0.93039851 +O 7.13829920 9.75108000 13.90130720 -0.22926253 0.33216185 1.23633998 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=1.0 energy=-157.6067245 stress="0.0008264310643472349 7.24971445045817e-05 -0.00018283398733763375 7.24971445045817e-05 0.0004090227266409504 -0.00019963284687071127 -0.00018283398733763375 -0.00019963284687071127 0.0002699454819057612" free_energy=-157.6067245 pbc="T T T" +C 11.91972980 10.88294320 7.52715060 -1.03907124 0.31744779 -0.96305707 +C 11.88387940 9.35915720 7.48604400 -0.74525210 0.40483684 2.61871956 +C 9.50342000 10.94575380 7.63352900 1.62602938 -1.24848379 0.45003544 +C 9.53715800 9.41198140 7.63725560 -3.22521196 0.12843068 -0.18733456 +C 9.04101020 9.97000420 12.35344420 0.19349504 -2.48614326 0.11418205 +C 10.55018920 9.83295460 12.59743860 -0.36081361 -2.16933424 -2.04598471 +C 8.17859320 9.37923780 13.50414100 0.56337924 0.36457047 -1.12282504 +C 11.34004600 10.44362760 11.39699880 2.00870723 -1.28948847 3.17004026 +H 12.76468640 11.28175500 6.89973980 -0.74476203 -0.19581547 0.26163711 +H 12.03083700 11.28941300 8.54899020 -0.07620766 -0.17770783 0.01641646 +H 9.58737520 11.37916360 8.62569720 -0.59964387 -0.00252903 0.86289735 +H 8.68365600 11.31493120 7.07510280 -1.34060211 0.46298823 -0.46856798 +H 11.82028140 8.99557600 6.49666220 0.05355602 -0.50913023 -1.54487563 +H 12.74519360 8.92734460 8.03671200 -0.29432558 0.01729842 -0.22610872 +H 8.61985540 9.05752680 8.25710720 1.16625696 0.18206649 -0.88850343 +H 9.41513180 9.07178000 6.55687480 -0.04112133 0.15964395 0.70201807 +H 8.80857820 10.96641580 12.15615360 -0.61602768 2.22754507 0.03776155 +H 8.74700500 9.46348660 11.39629700 0.27256992 -0.07485805 0.41060776 +H 10.79941840 8.69213600 12.69911700 -0.23259539 1.66722650 -0.19650038 +H 10.78499280 10.26060880 13.53901340 0.55555850 0.77358732 1.10810796 +H 8.46674600 8.28440500 13.57825380 -0.50313680 0.74370879 0.30510627 +H 8.44379400 9.93611400 14.43219540 -0.36544128 -0.47707457 -0.16260666 +H 11.19655320 9.91878700 10.50635900 -0.70805294 -0.83168742 -1.70367411 +H 11.19615120 11.48079160 11.31817760 -0.56450130 1.69254753 -0.34742834 +H 12.44459460 10.32702020 11.61537220 -0.66084132 0.10724562 -0.13415669 +H 6.49278340 9.07379980 12.49245580 0.07446974 -0.21608339 -0.25308101 +O 10.65480840 8.86242080 8.20862620 2.53368731 0.07859898 0.05051124 +O 10.63343360 11.39831840 6.94021280 2.72825724 0.40101119 -0.69353014 +O 6.77718500 9.61344740 13.24247980 0.34164161 -0.05041812 0.83019340 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=1.0 energy=-157.50183291 stress="0.0003129286518671438 -0.00024063691542789488 0.00010016649719920816 -0.00024063691542789488 0.00016671975269906523 -0.00013122454620204132 0.00010016649719920816 -0.00013122454620204132 0.0004840420025682103" free_energy=-157.50183291 pbc="T T T" +C 11.99997600 10.96091760 8.26324780 1.80863736 -0.14039562 0.31172634 +C 12.24289740 9.66528520 7.48138340 0.40478366 -0.39829055 1.78710195 +C 9.69062020 10.69524600 8.01676980 2.87139441 0.00779161 3.28313530 +C 9.87653440 9.43653440 7.29292900 2.12544815 -1.51009487 0.50421081 +C 9.15551980 9.69232420 12.62841020 2.00736426 -0.55597298 -2.36313712 +C 8.35045460 10.50950780 13.52395080 -2.32919935 1.47147133 0.64789823 +C 8.30989100 8.92849620 11.57690040 2.30128434 3.56081773 -2.65257792 +C 9.05880400 11.26589140 14.58896100 0.66831608 -0.53199563 1.81204749 +H 12.89641720 11.62302180 8.10249540 -0.75784002 -0.03136351 -0.06494858 +H 12.04406420 10.70300440 9.37801140 -0.60112191 0.29517723 -0.84182949 +H 9.63008500 10.53094260 9.17271020 -0.15671576 -0.06809039 -1.66517846 +H 8.87934300 11.21130300 7.69101640 -2.77547609 1.68510182 -1.01070000 +H 12.39053860 9.85673240 6.43637460 0.00043212 0.29744898 -1.17315980 +H 13.16657080 9.13884420 7.86038760 -0.60019425 0.38589621 -0.17163638 +H 9.14744000 8.69062660 7.54798600 -0.77600056 -0.39932819 0.11712172 +H 9.95157720 9.57087720 6.22374540 -0.16675518 0.21391327 -0.81079522 +H 9.93079500 10.33265720 12.03005360 -1.15064778 -0.80734695 0.81747026 +H 9.78802420 8.94385680 13.16152460 -0.23949243 0.21898274 0.09540685 +H 7.60488560 9.87448280 14.03383060 -0.23305225 -0.04557275 -0.15002174 +H 7.76138740 11.30598120 12.96843440 0.26280954 -0.90463763 0.01554120 +H 7.71128100 8.20576520 11.99441580 -1.62062357 -2.09691277 1.05643803 +H 7.66719700 9.70752180 10.99111480 0.67841222 -1.21769817 1.01487643 +H 9.66243160 10.58673400 15.22810140 -0.37979897 -0.07175738 0.15578522 +H 9.82723240 11.88478800 14.20145160 0.80310527 1.20945029 -0.76519040 +H 8.41091920 11.87303900 15.25866280 0.12223015 -0.28480899 -0.37200424 +H 9.83687180 7.80060640 10.82874400 0.31954753 -0.38221350 0.46100728 +O 11.15801400 8.77715960 7.71210160 -1.03635229 0.21143889 -0.45048403 +O 10.82457780 11.61632880 7.82372200 -0.30162651 -0.55016958 0.20746144 +O 9.18111820 8.42195980 10.50033360 -1.24886817 0.43915937 0.20443483 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=1.0 energy=-157.45719954 stress="-0.00022740869219404353 -0.00042114898647259056 -0.00033540454468226883 -0.00042114898647259056 4.232505899764032e-05 -0.00014529299515290994 -0.00033540454468226883 -0.00014529299515290994 -0.00022335330908855567" free_energy=-157.45719954 pbc="T T T" +C 11.86923620 10.84224580 8.41881360 -1.43628690 0.52675757 0.94923524 +C 11.84019700 9.34462800 8.30727380 -1.54795054 -0.10845611 1.09531190 +C 9.53752060 10.87586060 8.12408980 -1.37019048 2.03062097 -0.59712699 +C 9.46431280 9.38425120 8.10292160 3.51782336 1.69207568 -4.22552878 +C 9.48742100 9.99931400 12.15742160 -0.33593481 -1.63989544 -2.69478059 +C 9.46015040 8.47884240 12.41679240 1.74215579 0.81233295 -1.39389823 +C 8.13573760 10.59804020 11.90010160 -1.11960020 0.47934865 1.70005359 +C 10.90520500 7.88926480 12.51693720 -2.89067800 -1.15765706 -4.20940513 +H 12.75992080 11.25663000 8.01188420 1.07096115 0.51523466 -0.45094836 +H 11.73017020 11.19768780 9.48542680 0.41974195 -0.51967968 -0.50845318 +H 9.32375860 11.18855780 9.16146120 0.08430722 0.26133118 0.27022555 +H 8.78680720 11.41153860 7.45306800 0.39993121 -0.84808252 0.68075328 +H 12.00944060 9.01784760 7.28265720 -0.22269855 -0.20182491 -0.49884476 +H 12.55590400 8.85745980 8.95829960 0.43308227 -0.11572184 0.29854638 +H 8.60459040 9.04546400 8.46296580 -3.94831723 -1.58975334 1.85823820 +H 9.51833140 9.09649760 6.98391320 0.03263517 -0.11540352 1.04249103 +H 9.99194640 10.46791180 12.91843180 1.15771161 1.44915246 2.26478944 +H 10.12523880 10.13795560 11.25307660 -0.16942307 0.04392891 0.13904216 +H 8.93540340 7.98239400 11.60962080 -0.23939662 -0.25999383 -0.57718834 +H 8.89734140 8.27667360 13.27716340 -0.85149699 -0.40814305 1.78823599 +H 7.60325880 10.05757260 11.11262220 -0.02749263 0.06018520 -0.64585249 +H 7.48500320 10.43227960 12.79968800 0.32697429 0.13941305 -0.32256319 +H 11.44765900 7.96515900 11.52402520 -0.45150078 0.21953110 0.89761032 +H 11.41562400 8.30872760 13.25937660 2.44597742 1.92171740 3.21437772 +H 10.79683940 6.83794540 12.69638980 0.11536896 -0.99214113 0.30135697 +H 8.61711380 12.16233640 10.90850500 0.30846361 0.54605675 -0.52551127 +O 10.52264680 8.87351020 8.83374980 2.01365680 -0.78923058 0.09501511 +O 10.76904760 11.43944560 7.68616940 0.53642028 -0.73764532 -0.01768115 +O 8.11677060 12.05054460 11.72444620 0.00575568 -1.21405819 0.07249960 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=1.0 energy=-157.72139586 stress="0.0007535538119368869 2.9445898403163122e-05 -0.00020845357850324714 2.9445898403163122e-05 -0.00023530715971361153 0.00023121070123656621 -0.00020845357850324714 0.00023121070123656621 0.0008081897733306383" free_energy=-157.72139586 pbc="T T T" +C 11.87074860 10.95667800 8.39948140 0.36026720 1.70987094 2.58087251 +C 11.97425200 9.55324660 7.98007140 1.04548047 -0.71004312 -2.11112340 +C 9.61554440 11.04068540 7.77824680 1.76113124 0.00574828 4.07642238 +C 9.69365900 9.64930700 7.36865400 1.46417207 -1.16924636 -2.31914574 +C 9.35325040 9.73185160 12.08745560 0.75327067 -0.25141501 -0.34673370 +C 8.41897160 8.52259940 11.93586880 -0.38486893 0.31950208 -0.38624337 +C 9.09687180 10.53095380 13.33602700 0.64151671 0.62298933 1.53138149 +C 8.60496040 7.75953340 10.60387900 0.80818398 0.21304193 0.70332148 +H 12.84119760 11.47825160 8.30310880 -0.20844818 0.04258788 -0.24870366 +H 11.66762120 10.96721480 9.57687580 -0.01330421 0.04599455 -1.83453735 +H 9.26895340 11.06110800 8.88420240 0.27904909 0.09873814 -1.05327057 +H 8.99008380 11.61702740 7.23307480 -2.44954385 1.79007316 -2.00658170 +H 12.32090980 9.48151840 6.86820080 -0.10699710 0.20027565 1.24715714 +H 12.70951400 8.99777120 8.61287740 -0.45102028 0.16986799 -0.28172441 +H 8.73933700 9.15037220 7.48419060 -0.29116984 -0.50561017 0.30024973 +H 9.95981260 9.61350920 6.25301900 -0.30925900 -0.01031212 0.78388021 +H 10.43972960 9.41311640 12.03381680 -0.82541936 0.11037725 0.27425079 +H 9.25487760 10.40452740 11.23689520 -0.23938429 0.24908680 -0.57602946 +H 7.34836060 8.85513120 11.99300620 0.52351486 -0.06353941 0.08279031 +H 8.58545340 7.86914680 12.80467540 -0.05383463 -0.23426146 -0.03696491 +H 8.00978920 10.83009400 13.46200900 0.84371943 0.13620552 -0.37262946 +H 9.32328380 9.92181100 14.22964500 -0.13038646 -0.09353140 -0.09458314 +H 8.44851020 8.41641080 9.74190860 -0.26226314 0.04907187 -0.06123152 +H 9.65807900 7.41556120 10.50419500 -0.36254002 -0.05757236 0.05373053 +H 7.93499800 6.89736540 10.56863840 -0.08990377 -0.14377875 -0.18493462 +H 9.91148280 12.25413540 12.82707820 -0.26432562 1.49303119 -1.67952370 +O 10.73193040 8.93184780 8.05708340 -1.59083709 -1.03655214 0.69405685 +O 10.87711320 11.72003860 7.70042500 0.53003315 -0.60724293 0.16377209 +O 10.05573960 11.66887640 13.54168540 -0.97683311 -2.37335734 1.10207519 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=1.0 energy=-141.36309155 stress="0.0004584476832730476 -0.00011158636799401735 0.00014749651001773 -0.00011158636799401735 0.0006445098103381338 -3.734364190767251e-05 0.00014749651001773 -3.734364190767251e-05 0.0006772329566625517" free_energy=-141.36309155 pbc="T T T" +C 11.08125100 10.59327540 11.91126280 -1.69482164 0.79286540 -0.99540221 +C 11.02770020 9.09593580 11.81978760 1.35224558 -1.19037005 0.29541701 +C 8.70767980 10.65334760 11.83648580 -0.74370639 0.08471746 1.46906061 +C 8.74577300 9.13213580 11.84272960 -1.45695297 -0.54226236 -2.80801945 +C 10.24218580 10.35973640 6.60904160 -1.16345860 -1.43544422 -2.42711783 +C 10.15736420 10.07311920 8.05008580 -1.38155266 -1.08098823 1.40442019 +C 10.20386080 11.82538080 6.26230660 1.86593969 0.11345478 -0.90504461 +H 11.92575680 11.01325300 11.38296120 0.41031774 0.10595714 -0.47409192 +H 11.12774800 10.97128140 12.93193140 -0.26470319 0.02120891 0.50955268 +H 8.63401660 10.97089300 12.92618640 0.03864061 0.11593131 -0.61231346 +H 7.82768800 11.07295740 11.29291240 0.26712234 -0.41590645 0.22609205 +H 11.09591460 8.76674400 10.73546280 -0.09768220 0.18669053 0.78977742 +H 11.89650420 8.64220800 12.41991660 -0.83477493 0.52130582 -0.82964234 +H 7.88624080 8.64557360 12.29489980 -0.58257578 0.21782982 0.34453119 +H 8.72087720 8.81129740 10.73250220 -0.02057741 0.28077352 0.88044862 +H 11.12336620 9.85048240 6.11369200 -0.50958977 0.39471163 0.61238648 +H 9.32885780 9.85403680 6.11413880 0.92546513 0.47661411 0.39545694 +H 11.01343240 10.49643680 8.54800820 0.61072727 0.02930578 0.66376078 +H 9.23137960 10.51503020 8.54494500 0.82830474 -0.07221715 -0.57041415 +H 11.10231360 12.30402720 6.69447440 -0.10567469 0.14850961 0.07497486 +H 10.31435040 12.00021180 5.15867080 -0.39881827 -0.14046295 0.66280745 +H 9.35377700 12.32560520 6.66130780 -1.04721720 0.55699703 0.26174927 +H 9.34166560 8.24585060 7.87744900 0.89551028 0.45235682 0.52065263 +O 9.84855020 8.54567440 12.42761100 1.43291966 0.30448924 0.58319348 +O 9.84558300 11.19626420 11.22617480 2.17284436 -0.46992966 0.64835553 +O 10.13313240 8.62206060 8.35948280 -0.49793169 0.54386214 -0.72059123 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=1.0 energy=-141.09058531 stress="0.0003436338746005999 1.8669676995451513e-05 -9.734832475718023e-05 1.8669676995451513e-05 0.0001896887684256989 0.0004651997478454281 -9.734832475718023e-05 0.0004651997478454281 0.0010154791106536162" free_energy=-141.09058531 pbc="T T T" +C 11.06263100 10.57896320 11.98263000 0.92966730 2.90573000 0.19661620 +C 11.10190220 9.15314200 12.20437260 0.69373625 -2.12373959 2.33610846 +C 8.68302400 10.52895940 12.02492340 0.58029667 4.15797635 -0.60853050 +C 8.74792900 9.10857300 12.24388860 -0.10162212 -2.84573656 0.31700469 +C 10.47983780 9.97730180 7.78076520 -0.90844834 1.11934030 1.70369470 +C 9.90046900 10.54213960 6.52427600 0.64486806 -1.15196999 -2.59682895 +C 9.62297900 8.84549020 8.34775560 0.59337234 0.25245623 0.40484709 +H 11.88941940 10.91822700 11.31843720 0.06904512 -0.16453413 0.42117983 +H 11.10907960 11.17082800 12.95881080 0.27841388 -0.66760391 -0.54066463 +H 8.68819140 11.15420280 13.01907040 -0.29798854 -1.11770357 -1.30494072 +H 7.81355520 10.86602960 11.35871080 0.95088465 -0.43368982 0.83573290 +H 11.20567300 8.56390480 11.31138680 -0.24112677 -0.39653055 -1.06966727 +H 12.00430560 8.84682000 12.82757020 -0.83412879 0.43903476 -0.35287735 +H 7.90313160 8.78277960 12.88853820 0.13265881 0.01544902 -0.23812497 +H 8.73574800 8.48093440 11.30099160 -0.25893830 0.68859834 0.39681223 +H 11.51308880 9.71009860 7.66152980 0.78763085 -0.39149559 -0.30108259 +H 10.46893060 10.79001280 8.57129460 0.12762615 -0.39519674 -0.52222832 +H 9.87999580 9.73237560 5.68129960 -0.02564992 0.96537835 1.23995791 +H 8.89353960 10.90462040 6.60832800 -1.11953012 -0.03331466 0.53579472 +H 9.55508760 8.05118000 7.63127900 -0.12049207 -0.85408599 -0.61088013 +H 10.05065920 8.42278860 9.28146440 -0.19231828 0.24190163 -0.30229219 +H 8.61146900 9.20483600 8.54011420 -0.27436664 0.04649930 0.20345853 +H 10.69462920 12.37873280 6.62787080 -0.06716062 -2.14798471 -2.13713436 +O 9.93414940 8.72499380 12.96260960 0.47456209 0.22327849 -0.22706559 +O 9.92134580 11.02347780 11.30248320 -2.36145758 -0.65716484 -0.13360907 +O 10.64481680 11.60385740 5.90178260 0.54046592 2.32510788 2.35471941 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=1.0 energy=-141.31874758 stress="0.0005554284393162954 -0.0002526778226222386 0.000332220963088466 -0.0002526778226222386 0.00045897104005476205 0.00026231724052379834 0.000332220963088466 0.00026231724052379834 0.0007427608757677362" free_energy=-141.31874758 pbc="T T T" +C 10.99223340 10.57889040 11.79752000 0.82860851 0.50227702 -1.77850220 +C 11.02913220 9.05126360 11.68240440 1.37593888 0.96335170 -0.98208209 +C 8.65080060 10.56645480 11.71598480 -0.60063876 1.14085470 0.06326909 +C 8.67069100 9.05277460 11.58646120 2.45330458 0.90452246 -0.65328881 +C 10.51245780 10.99356200 7.70168000 2.48156241 -2.94295728 -0.59324022 +C 9.88835620 9.57749700 7.46297880 0.34479816 0.59738633 -1.09602202 +C 9.88788280 12.02364420 6.91753980 -3.34323424 2.14056506 -2.44379647 +H 11.89578760 11.03543120 11.30267180 -0.63679939 -0.30369812 0.11562567 +H 11.02745880 10.90687120 12.81841980 -0.26777806 0.22360279 1.11283652 +H 8.54434200 10.93219060 12.81122520 0.14581879 -0.64560026 -1.18152321 +H 7.81175140 11.01924040 11.11837180 0.26465086 -0.43369958 0.49372902 +H 11.09380500 8.81163780 10.57310800 0.14584800 -0.07067605 0.74227847 +H 11.91948040 8.63659160 12.25129880 -0.71631245 0.29714921 -0.57417055 +H 7.83522740 8.66140680 12.06805940 -1.52602659 -1.13029428 1.08932093 +H 8.67700940 8.75472200 10.51280160 0.04577224 0.08585983 0.25678823 +H 10.54286280 11.20457980 8.75226660 -0.24608581 0.19862558 0.94506039 +H 11.60796260 10.92372940 7.38702660 -0.74960772 -0.03992304 0.29630326 +H 8.86886300 9.62861100 7.84410160 -0.41232519 -0.24656278 0.12222706 +H 9.82478480 9.35915120 6.34040120 0.02891470 0.36931024 0.94307293 +H 8.75264960 12.12591360 7.13565560 1.37881324 0.01016120 0.09833517 +H 10.32756020 13.01810100 7.03719380 0.04666683 0.18085849 0.31783576 +H 9.83520100 11.91420360 5.77680460 0.50786146 -0.45978248 1.12620198 +H 11.42919280 8.38275280 7.82770200 0.25519626 0.12927764 -0.22119416 +O 9.88649980 8.52558640 12.23803620 -2.38848434 -0.84000906 0.45292113 +O 9.81818200 11.15109940 11.12012100 0.88102374 -0.68283162 0.85723757 +O 10.51300940 8.48031580 8.12097780 -0.29748610 0.05223226 0.49077653 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=1.0 energy=-141.34814815 stress="0.0005797510448855502 3.14648456016217e-05 0.00021802930804568635 3.14648456016217e-05 0.00043965547297043675 -9.69180226350236e-05 0.00021802930804568635 -9.69180226350236e-05 0.0005216412405160968" free_energy=-141.34814815 pbc="T T T" +C 10.98359660 10.54686820 12.22694840 -2.26927427 -0.52499509 -0.79107831 +C 10.89634520 9.04422040 12.10984920 1.83311124 -1.59227577 0.83678090 +C 8.59473540 10.58560480 11.83028360 -0.01548644 -0.18180814 1.18540411 +C 8.57919580 9.08978660 11.77096060 -0.32937434 -1.20334516 -2.04412345 +C 10.95997320 10.54315740 7.19288940 0.26888960 0.86972816 2.41641689 +C 9.57081840 10.03960500 7.34870880 -1.78270693 -0.73164246 1.60298089 +C 11.81655360 10.22536320 8.44149820 0.74717647 1.71026183 -0.26103443 +H 11.87626260 10.95680920 11.79640100 0.67043037 0.31318438 -0.30348494 +H 10.86258540 10.81655020 13.26133680 0.01572463 0.46847512 0.91116349 +H 8.40155280 10.82739400 12.91715860 -0.30218479 0.35788902 -0.63311207 +H 7.85440020 10.96897780 11.11547740 -0.12119695 0.35269161 0.28725130 +H 11.14857840 8.71809860 11.07338580 -0.25481103 0.10738680 0.12369234 +H 11.69384320 8.51058420 12.80409740 -1.34890072 0.99942192 -1.06713077 +H 7.61396120 8.64298880 12.09352720 0.33578808 0.26745963 0.26499926 +H 8.69235680 8.74275680 10.68229020 -0.06356874 0.41711527 0.70892802 +H 11.39242840 10.12124960 6.35412440 1.06541288 -1.07339748 -2.09318823 +H 10.96979320 11.63409080 7.03608460 -0.17158029 0.09741968 0.00296381 +H 9.50225880 8.91749000 7.54184180 0.33695543 0.98828466 -0.29365250 +H 9.07485720 10.51031020 8.28915900 0.61806016 -0.47066286 -1.00815677 +H 11.89737520 9.18525540 8.61744500 -0.13444877 -1.56168972 0.19229083 +H 12.89007720 10.56122180 8.31970440 -0.89672083 0.01003214 0.04240435 +H 11.40091920 10.69242340 9.35791040 0.09111838 -0.05081338 -0.31915202 +H 8.77637680 11.28184540 6.08891960 -0.23092354 -1.72646978 -0.08216814 +O 9.62828500 8.51485200 12.51108040 0.51190033 0.05568227 0.63372756 +O 9.84703260 11.12227880 11.45966300 1.34766019 0.16207295 -0.11262918 +O 8.75116600 10.27072700 6.19958180 0.07894985 1.93999442 -0.20009293 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=1.0 energy=-141.34754438 stress="0.00024234825609059342 0.00020136570825687584 0.00017033761225633784 0.00020136570825687584 0.00040585785709150706 0.0001450849781367625 0.00017033761225633784 0.0001450849781367625 0.0009074355480696327" free_energy=-141.34754438 pbc="T T T" +C 11.08563100 10.54548400 11.72128100 1.47295868 0.00928115 -0.15282951 +C 11.05957720 9.02606620 11.85094560 -0.34663958 -0.55647791 -1.91812150 +C 8.76747180 10.56952620 11.60206460 -0.08983486 0.07980123 2.34636427 +C 8.68185800 9.07683720 11.76702660 1.57775271 -1.14341339 -0.60992065 +C 9.92536880 9.52360740 7.63543620 -3.12924950 2.20846073 0.75726811 +C 10.35662180 10.98409760 7.44385440 1.76734732 0.26550458 0.53665464 +C 10.98108880 8.54979300 7.63244040 3.48962802 -0.80502722 0.57150684 +H 11.98171280 10.87105020 11.09300040 -0.79034295 -0.31006943 0.79504822 +H 11.17286780 10.98478960 12.76518760 -0.31073547 -0.00105428 -0.77569719 +H 8.72494380 10.97667440 12.66813000 -0.05067294 0.01060616 -0.73290236 +H 7.93422260 10.97013160 11.05862920 -0.66632141 0.28917581 -0.58632710 +H 11.14325280 8.53181780 10.83033220 -0.09440555 0.63145053 0.26830930 +H 11.85583160 8.56210800 12.38889040 1.06572473 0.08941598 0.87471497 +H 7.81949760 8.73066940 12.33074960 -0.22928602 0.06484479 0.31366362 +H 8.67888180 8.57529140 10.77546840 -0.15411587 0.08946306 -0.01165312 +H 9.28695140 9.53229900 8.58856580 0.79989934 -0.21503709 -0.81670049 +H 9.19556840 9.30405720 6.84220320 -0.17131434 -0.10673918 -0.22109661 +H 11.07908360 11.26524120 8.29691440 -1.12598785 -0.16029489 -0.71851540 +H 11.01150500 11.10245480 6.54650140 -0.28026147 -0.23336314 -0.04311608 +H 11.80146180 8.80541960 8.41136320 -1.07696696 -0.50790393 -0.82098250 +H 10.66069020 7.52515880 7.76965660 -0.29252289 -0.46508894 0.45284703 +H 11.52972560 8.50378940 6.67131820 -0.06378922 0.26993182 -0.00959484 +H 8.74041180 11.81476440 6.62306480 0.63822727 -0.00011226 0.71211026 +O 9.88928120 8.54382560 12.45696580 -1.83472494 0.59591397 0.35022893 +O 9.95206780 11.00180160 10.99208880 0.47786260 0.15295087 -0.15562734 +O 9.31661080 11.95871460 7.42065240 -0.58222884 -0.25221902 -0.40563150 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=1.0 energy=-141.36228353 stress="-3.498754711076109e-05 0.00011887666286435929 -8.770278393516802e-05 0.00011887666286435929 0.00047759878035039674 -1.189683443919094e-05 -8.770278393516802e-05 -1.189683443919094e-05 0.0008370732243804317" free_energy=-141.36228353 pbc="T T T" +C 11.04756360 10.56994800 11.77478260 -1.32377219 0.94540998 -0.00561084 +C 11.02260320 9.08098220 11.72002920 -0.59831447 0.02980898 -0.56543793 +C 8.70557460 10.56089660 11.76998820 -1.92971369 0.31071165 0.80212945 +C 8.69452920 9.04980360 11.71902820 -1.08695174 -0.38485284 1.01214138 +C 9.49607140 10.14351920 7.19177160 0.66503715 -1.23165201 -2.75524485 +C 10.87478500 10.38884040 7.76476120 0.11136055 -0.09529468 2.13920810 +C 8.99573700 8.64717720 7.37677100 1.52740602 2.57598992 2.05641938 +H 11.87793580 11.00391460 11.20245220 0.04894027 0.02043792 0.12781378 +H 11.02218460 10.91359800 12.83456120 0.30240884 0.02352667 -0.24208013 +H 8.59006600 10.87693440 12.86238540 0.33603079 -0.06413014 -0.73314829 +H 7.83506320 11.00935120 11.21518680 0.28819275 -0.48489430 0.39116152 +H 11.05202580 8.75565700 10.67803060 0.24355916 -0.17419541 -0.52655052 +H 11.83548280 8.69241220 12.26263200 1.52522036 -0.73237218 0.67747677 +H 7.77256080 8.66606060 12.28986520 1.21739450 0.21507607 -0.65235132 +H 8.64664860 8.73052180 10.67429740 -0.08316478 -0.26970992 -0.39413153 +H 8.83199060 10.89627680 7.57485400 -0.73600853 0.35072507 0.32510313 +H 9.59271920 10.31756860 6.04321140 -0.34230078 -0.06026485 1.36488491 +H 10.76808800 10.30224380 8.89504400 0.25241276 0.00680093 -0.93937788 +H 11.60213460 9.60227620 7.45128660 -0.11833020 0.33488086 -0.10309606 +H 8.96818520 8.48860900 8.47373280 -0.12476493 -0.27332884 -0.20428094 +H 8.03673420 8.49936480 6.99390580 -1.76751947 -0.25298417 -0.82967638 +H 9.69607640 7.95952420 6.96891020 0.74901809 -0.77128696 -0.59350447 +H 11.51483560 11.80833260 6.58728100 -0.10112665 0.22427174 1.54036099 +O 9.88145200 8.51176680 12.33029720 -1.01766768 0.11908764 0.29880043 +O 9.81490540 11.08569520 11.14501540 2.05247068 0.43459011 -0.14794788 +O 11.39179440 11.73656580 7.59100320 -0.08981679 -0.79635123 -2.04306084 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=1.0 energy=-141.20705128 stress="0.0001871929075149316 5.2250406673765893e-05 -7.042106877309392e-05 5.2250406673765893e-05 0.0002761620437196683 -9.569835061220736e-05 -7.042106877309392e-05 -9.569835061220736e-05 0.0006942898214583659" free_energy=-141.20705128 pbc="T T T" +C 11.05115020 10.57078680 12.10542200 -0.65007580 1.67468730 1.54660697 +C 10.99109460 9.12141520 12.34711600 1.65907686 -1.86061229 0.99542342 +C 8.75010580 10.61751500 11.79961060 -0.07620947 -0.85680369 -1.85073284 +C 8.74293220 9.11697560 12.04853540 -2.98299146 -0.28217506 0.97931476 +C 10.73664040 9.67766060 7.20786960 -1.67170598 -0.46067186 -1.36727280 +C 9.62511640 10.76764500 7.11228000 1.79366304 1.57415139 1.48675122 +C 10.50877340 8.75350100 8.42508780 -0.12294900 1.57713436 -1.26984188 +H 11.95119760 10.93093420 11.65978680 1.17825192 -0.07883001 -0.54389853 +H 10.97399260 11.16926300 13.09331780 -0.11978118 -0.72662450 -0.86558575 +H 8.51282640 11.10133100 12.72358040 0.23821856 0.93305347 1.02996593 +H 8.00642900 10.95036140 11.03314640 0.19251132 -0.43249129 0.41352102 +H 11.19881860 8.57582800 11.39053420 -0.37509347 0.07511319 0.30798202 +H 11.82094480 8.81815420 13.05104260 -0.66511522 0.15193949 -0.34399101 +H 7.76041440 8.81353780 12.54333420 0.75989794 0.42572076 -0.33774093 +H 8.72384600 8.56398060 11.11440460 0.53643519 -0.34248157 -0.64255091 +H 10.63626000 9.10841080 6.23060440 0.38924960 0.22612852 0.80709517 +H 11.71784560 10.16247920 7.20183100 0.19783082 0.06933084 0.16706810 +H 8.62604120 10.41761600 7.07517900 -1.16694674 -1.00535705 -0.13848173 +H 9.67756960 11.36813420 8.10324420 -0.04871106 -0.44594791 -1.09613212 +H 9.57886700 8.23823500 8.34369000 -1.07762094 -0.53637680 -0.19770173 +H 11.26226960 8.02430800 8.50880520 1.30592537 -1.05372003 0.24287451 +H 10.45175740 9.36634800 9.30024940 0.11464598 0.41512982 0.95253849 +H 10.65563200 12.10976620 6.03385060 -2.54293975 -1.15615525 -0.29477040 +O 9.74432280 8.69776320 12.94815680 1.04636969 0.46752394 -0.72886667 +O 10.02299700 10.95158540 11.21976360 -0.74934327 0.87086772 0.09181364 +O 9.70998180 11.65406940 5.96514900 2.83740704 0.77746650 0.65661204 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=1.0 energy=-140.99254081 stress="0.00043114911366955335 -4.342292796986493e-06 0.00023139618640476923 -4.342292796986493e-06 0.000246103703475037 -1.9690482054498847e-05 0.00023139618640476923 -1.9690482054498847e-05 0.0002214173739614713" free_energy=-140.99254081 pbc="T T T" +C 11.02536280 10.62900240 11.93562000 1.68756761 -2.18084409 2.48469186 +C 11.00441540 9.11300160 11.72880880 2.74608250 -1.49839804 -1.87432325 +C 8.74090240 10.57340420 11.88726760 -2.31976887 1.18309167 2.06579127 +C 8.65143320 9.12247840 11.68849920 1.32490729 -2.67055274 -1.31032323 +C 10.28035800 10.83458680 7.83772940 -0.16577114 1.57625625 0.85488673 +C 10.16924200 9.68217680 6.90120600 -0.94194931 -2.51255066 2.52333242 +C 11.71614440 11.32926740 8.04121100 -0.55278474 -0.89458829 -0.22689812 +H 11.92006260 11.06775100 11.50874240 0.27312523 0.26432100 -0.42519044 +H 11.07615220 10.78198480 13.04983480 0.04538298 0.14375518 -0.18956025 +H 8.62822860 10.75961820 13.00351220 0.16009536 0.05894492 -0.53940463 +H 7.83400500 11.06026980 11.42163800 0.85555206 -0.13176043 0.09146164 +H 11.07763840 8.91948200 10.55435500 -0.08780111 0.31507774 1.60311987 +H 11.93674240 8.55367120 12.18298820 -1.43476527 1.13496421 -0.61390302 +H 7.78319860 8.55862360 12.14759000 0.71510085 0.85748882 -0.38701470 +H 8.71323240 8.93175540 10.55762220 -0.39044743 -0.06017956 0.93102405 +H 9.65807360 11.68092180 7.47590260 0.05988344 -0.20855520 -0.05645132 +H 9.88572260 10.62114020 8.85317880 -0.10781478 -0.33652136 -0.31474074 +H 10.52425140 9.88825300 5.92997700 0.12252865 0.36126801 -1.55685782 +H 10.81853320 8.81513560 7.30776400 -0.59879896 0.87313314 -0.51190079 +H 12.10246320 11.64940500 7.08751720 0.61153438 0.20470091 -0.56523027 +H 11.80036200 12.14145060 8.74244040 -0.14121494 0.58056901 0.45962523 +H 12.29881000 10.49231920 8.43196020 0.45364743 -0.12967677 -0.01326802 +H 8.47502220 8.98384320 7.66409520 -0.86636641 -0.72447193 3.25968090 +O 9.88468180 8.45080560 12.22316960 -1.77692444 0.65950472 0.29291481 +O 9.90831660 11.17108820 11.43283820 -1.78739520 1.92267042 -2.14487999 +O 8.76947380 9.19560020 6.82373940 2.11639483 1.21235310 -3.83658221 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=1.0 energy=-141.43285377 stress="0.0004006999738140231 -0.00010117539970035245 -0.00012394154765586754 -0.00010117539970035245 0.0004429289822277252 0.00010578355582006506 -0.00012394154765586754 0.00010578355582006506 9.27239844043042e-06" free_energy=-141.43285377 pbc="T T T" +C 11.02846360 10.55849780 11.88142560 1.37814659 -1.84571548 -3.33056655 +C 11.01778620 9.00092020 12.01975480 0.76899872 1.70269315 -0.44558289 +C 8.66387260 10.51289460 11.89522820 1.10911380 0.43334780 -0.85525665 +C 8.65550180 9.05422860 12.01127520 1.94802721 -1.64691564 -0.20802763 +C 9.66571860 10.77144600 6.77484620 1.36345624 -2.70443362 0.40308641 +C 10.60727020 9.83094380 7.65265000 -2.55499525 0.44678141 0.81198637 +C 10.42788920 11.16484440 5.55207060 0.56747720 1.17018168 -1.48262904 +H 11.93678580 10.89997460 11.24369440 -1.22218925 -0.39025158 0.92637416 +H 11.02747880 11.01155260 12.80654400 0.29755284 1.13458024 2.59182417 +H 8.60976360 10.99000460 12.86020840 0.02803442 0.39509149 0.78190335 +H 7.83350760 10.79893640 11.29784660 -0.97825870 0.70721515 -0.75536302 +H 11.12266220 8.51791000 11.04158920 -0.27260111 -0.00315998 -0.43610265 +H 11.91487480 8.74311820 12.56826460 0.28785953 -0.41826428 0.70953596 +H 7.83804380 8.70060800 12.58509380 -1.03836968 -0.36850740 0.98637088 +H 8.61582000 8.49396240 11.05382900 0.03978575 0.47269611 -0.13815438 +H 8.82336560 10.12479740 6.47172640 -0.24040793 0.37773173 0.33329621 +H 9.38132100 11.59906040 7.39185080 -0.52758127 0.74247857 0.34963480 +H 10.88466680 8.95361860 7.06224960 0.18060020 -0.15085295 0.04756760 +H 11.46243320 10.39060540 7.99684580 0.83847465 0.30222175 -0.02818565 +H 10.82644500 10.29154580 4.93423400 -0.64845863 0.86496293 0.59554928 +H 9.80305140 11.86414040 4.91472980 0.50468671 -0.82222308 0.17099846 +H 11.31116800 11.79089220 5.81825680 -0.13152970 -0.29606342 -0.04872125 +H 9.84062360 10.07801100 9.53626460 0.18375083 -0.67801886 -0.74600909 +O 9.87402960 8.61195140 12.70937320 -1.23724089 -0.49248252 0.49626007 +O 9.86442780 10.97463640 11.18911680 -1.12437533 0.29148495 -0.32136708 +O 9.88880780 9.33454140 8.85302680 0.48004305 0.77542182 -0.40842186 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=1.0 energy=-141.3696001 stress="0.00016925879861147454 -6.570317443993001e-05 0.00030301582465832477 -6.570317443993001e-05 0.00017227243015328865 0.00012767964364494117 0.00030301582465832477 0.00012767964364494117 -0.00011705515956558889" free_energy=-141.3696001 pbc="T T T" +C 10.91352340 10.64987520 11.70096680 0.94178207 0.86055205 -2.27467686 +C 10.93571660 9.18317880 11.88499680 1.49711380 -0.40942045 2.65284458 +C 8.56216840 10.59650720 11.63342600 -0.33005570 -0.69700810 -0.36079338 +C 8.58992680 9.08770640 11.87699120 3.28747008 -0.19116479 -2.02806471 +C 10.81474800 9.79833100 7.81885740 2.33182421 -0.82826742 0.98393057 +C 9.66326800 10.58363900 7.28672100 -0.46875803 -2.46050961 0.83389142 +C 11.58291200 8.90653920 6.76709160 -0.17402280 0.45679488 1.66793456 +H 11.80611020 10.95459420 11.05880220 -0.83334107 -0.19299685 0.62285148 +H 10.95141960 11.21534040 12.61514260 -0.00761594 0.29976360 0.93371421 +H 8.48239200 11.09597360 12.61805880 -0.27030984 0.26062272 -0.22545433 +H 7.74302860 10.78053020 10.91295900 -0.07219861 0.41506347 0.50470227 +H 11.02579220 8.63025760 11.00026100 0.39428834 -0.70041307 -2.14027223 +H 11.82362220 8.89360380 12.54781180 -0.73497451 0.35407114 -0.69465521 +H 7.81703680 8.67389800 12.42851400 -1.89861238 -0.51776923 1.30284844 +H 8.68979080 8.51010660 10.91394520 -0.63640956 0.60127152 0.07602158 +H 11.59229260 10.48793460 8.29135560 -0.67334253 -0.28256961 -0.56406627 +H 10.53058040 9.17113820 8.70301720 -0.22496063 0.10572334 -0.55993680 +H 10.00275220 11.13172200 6.47868180 0.75931221 1.78911733 -2.00669182 +H 8.95226960 9.84655700 6.84827680 -0.23148030 0.09672881 0.12499460 +H 11.99338640 9.54936660 6.00043400 0.01627686 0.16015032 -0.69172111 +H 12.45635860 8.40943720 7.24825260 -0.41487142 0.13893302 -0.09336356 +H 10.92550140 8.13071540 6.37893100 -0.12721689 -0.14400769 -0.39150157 +H 9.45881060 11.25009160 9.12392880 0.16529305 -0.12900595 0.21996982 +O 9.81605100 8.69086900 12.55859280 -1.35765367 0.20992024 1.22151717 +O 9.74373680 11.05429860 10.95008400 0.03562180 -0.27627206 0.43038069 +O 9.05524380 11.37129300 8.24420160 -0.97315852 1.08069238 0.45559647 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=1.0 energy=-157.87364878 stress="0.00023971148062829105 0.00018447798835837315 -0.00021989246717636288 0.00018447798835837315 0.0007654888132043826 4.2600309550091776e-05 -0.00021989246717636288 4.2600309550091776e-05 0.00044059914545970636" free_energy=-157.87364878 pbc="T T T" +C 11.76167100 10.39396060 12.06451840 0.68790438 -0.86608232 0.93528857 +C 11.74860700 8.85702700 11.78339360 0.34369509 1.11480180 1.58633636 +C 9.42326240 10.32313180 12.38516160 0.02333239 0.14535255 -0.05589398 +C 9.45776120 8.82656860 12.11646060 -2.48384885 -0.67386259 0.18021668 +C 9.06527880 10.18037860 7.10260180 -0.34502530 -0.73726774 0.79944499 +C 8.99743620 10.59719920 8.57689340 -4.06017951 3.63467637 -2.67023845 +C 8.69437900 8.68190060 7.01264300 -0.95589057 0.20005270 -1.82846629 +C 9.25295600 12.14258180 8.71047060 -2.46060817 -1.72927230 2.43083234 +H 12.59199280 10.84963700 11.46795460 -0.69461465 0.03725979 0.17404847 +H 12.02048880 10.54892400 13.18667160 -0.57066051 0.00942373 -1.25199973 +H 9.53484940 10.47555900 13.47944960 -0.08643382 0.14763191 -0.02792347 +H 8.50804680 10.84534420 12.01086720 0.28847444 -0.54082821 0.27222785 +H 11.68494580 8.73940640 10.73376060 -0.36323157 -0.37455327 -1.72305393 +H 12.68352680 8.37495520 12.11237420 -0.12554048 0.05865781 0.18758243 +H 8.63316680 8.30224300 12.75923100 1.10786882 0.72137624 -1.08427939 +H 9.30083940 8.60915240 11.03556640 -0.47784853 0.22349600 0.09470996 +H 8.35500180 10.80277920 6.47206740 0.56484604 -0.38361922 0.43638057 +H 7.93744520 10.38690020 8.93496880 0.94721369 0.09397779 -0.20746349 +H 9.63700940 10.06450680 9.12801340 2.78161162 -2.20152789 2.25617703 +H 9.37089920 8.07290040 7.59696800 0.28829062 -0.24861358 0.43825007 +H 7.62435360 8.49416140 7.30861740 0.75687097 0.16962298 -0.02568231 +H 8.76841060 8.32065000 5.93347280 -0.01694151 0.28448635 0.91422057 +H 8.49406760 12.72193760 8.18854920 -0.22764139 0.12610039 -0.23326637 +H 10.18945840 12.37631000 8.37254820 2.65239217 0.74111945 -1.02532697 +H 9.19899000 12.39363360 9.80804800 0.07996426 0.03386158 -0.78791779 +H 10.49746660 10.14056420 5.80442080 0.29911514 -0.23187886 -0.98700362 +O 10.65772720 8.22341780 12.45829820 1.43795764 -0.30542201 0.66700116 +O 10.49604800 10.96203860 11.69343000 0.91548704 0.26599598 0.06666642 +O 10.43766420 10.38559080 6.72519840 -0.30655946 0.28503456 0.46913232 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=1.0 energy=-157.92678454 stress="0.0009079913606988017 -0.00012354632281499835 0.00013022437557216415 -0.00012354632281499835 0.000501754619037317 2.0877136494039148e-05 0.00013022437557216415 2.0877136494039148e-05 0.0004374694093651326" free_energy=-157.92678454 pbc="T T T" +C 11.73528660 10.38319820 12.18963440 1.17797285 -0.51062382 -0.29326751 +C 11.73482060 8.85661440 11.87189220 1.08037488 0.47534825 1.23912291 +C 9.40395020 10.28482960 12.43666980 0.86201865 2.96378189 2.13608659 +C 9.43315760 8.86927000 12.16447180 0.10890729 -2.37539209 -0.43950856 +C 8.81442840 10.07634880 7.36179180 1.61993536 0.94328844 -0.74011918 +C 9.81275480 10.54479600 8.45580200 -0.86142082 1.49592518 -1.46676796 +C 8.70329260 8.58991480 7.29505700 0.24342021 -0.60973335 3.23936978 +C 9.86668020 12.10712220 8.50836720 0.10201172 -0.10999019 1.78167928 +H 12.57336680 10.86716740 11.58269160 -0.93588836 -0.29185043 0.65966786 +H 11.90520080 10.54633000 13.27617400 0.26630125 -0.13810195 -0.06151842 +H 9.50255800 10.50857380 13.57523340 -0.41532955 -0.54125202 -1.14047086 +H 8.50374220 10.81339760 12.07666040 0.01363019 -0.31814101 -0.01437156 +H 11.65154660 8.71957060 10.80201720 0.05264105 -0.11232479 -0.86461844 +H 12.68999040 8.37728020 12.25578660 -0.80517247 0.44813003 -0.41434048 +H 8.65822760 8.36198400 12.72412520 -0.49041980 -0.28367803 0.34260418 +H 9.25783840 8.64870920 11.10785580 -0.16909316 0.09737897 -0.54579523 +H 7.81772100 10.58693640 7.42541940 0.40522042 -0.28824655 0.40689975 +H 9.45987880 10.13291420 9.36724120 -0.33118947 -0.24017297 1.38811537 +H 10.81480620 10.14328340 8.28712560 0.11718770 -0.24611423 -0.32248975 +H 9.68149280 8.08245620 7.26544680 0.01311400 0.23987731 -0.16929524 +H 8.22031860 8.23636000 8.27862340 0.40716077 0.23741725 -1.04547874 +H 8.09756380 8.22964360 6.52457640 -1.17320415 -0.59222460 -1.60360268 +H 8.81500840 12.49105520 8.71896060 1.06431948 -0.13472869 -0.39100869 +H 10.31049320 12.57550560 7.60750200 -0.38265664 -0.29851214 0.18395951 +H 10.51376520 12.41817700 9.41231340 -0.83544579 -0.31781274 -1.09685412 +H 8.81959040 10.20374780 5.38541480 1.40038874 0.83655772 1.18604315 +O 10.66066840 8.19224960 12.51934260 -0.33253024 0.48327428 0.31696616 +O 10.51387260 10.99642160 11.85349880 -0.40519344 0.07445984 -0.89598214 +O 9.44371620 10.55910380 6.11766820 -1.79706068 -0.88653956 -1.37502497 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=1.0 energy=-157.78153528 stress="0.00011854965147672689 3.5254515180602495e-05 7.414588283074765e-05 3.5254515180602495e-05 9.786635129010118e-05 -0.00032856122924646784 7.414588283074765e-05 -0.00032856122924646784 -4.205737315424944e-05" free_energy=-157.78153528 pbc="T T T" +C 11.79019260 10.55191140 11.82024720 -0.27333873 0.61032497 -2.64593607 +C 11.85961920 9.02841220 11.82850080 -1.73180302 1.09252350 -1.64861319 +C 9.37470240 10.50452160 12.04822360 1.03667177 -0.47897089 -2.31971051 +C 9.49512760 8.99820160 11.95745360 0.11063572 -0.16812654 4.06860087 +C 9.80428140 10.27547220 7.90710040 2.66946354 -0.85491123 1.83554929 +C 8.44776820 10.79975060 8.01234180 -1.56395163 1.50725904 -2.04829810 +C 10.90633720 11.34121140 7.64421580 0.20056503 -2.40640092 -0.35332831 +C 7.33130720 9.89111980 8.44111320 0.70672147 -1.59892669 -0.01076451 +H 12.53677820 11.06160620 11.11490580 -0.61680004 -0.81172797 0.81749992 +H 11.93784800 10.92462740 12.80052860 0.11073750 0.62380573 1.49612033 +H 9.45019800 10.86356880 13.05382240 -0.22288827 0.27864007 1.07737399 +H 8.46783740 10.86665420 11.50894320 0.27616398 -0.11003604 0.44893097 +H 11.73489580 8.66498300 10.77932220 0.45955489 0.03619665 0.13744819 +H 12.75386100 8.69512220 12.26050280 1.60914761 -0.70918102 0.71296084 +H 8.72887380 8.56568240 12.64383800 0.20749068 -0.07737287 -0.38598140 +H 9.36448520 8.59959580 11.00006000 0.01243403 -0.58590206 -1.95755091 +H 10.09735500 9.81308920 8.89660320 -0.26723638 0.25023455 -0.26594965 +H 8.42795700 11.65555260 8.66392340 0.29611602 0.77606140 0.51254304 +H 8.22877800 11.21944620 6.96632160 -0.07125038 -0.29643525 0.94884948 +H 10.72286340 11.75356140 6.68059360 -0.21313439 0.86686820 -1.06237604 +H 10.92590200 12.07321080 8.41908220 0.18193782 0.73191692 0.72389039 +H 11.89186820 10.78647980 7.54537380 -0.69193201 0.63514843 0.38708196 +H 7.55221000 9.48041040 9.44113340 -0.03485507 -0.05930129 0.04848986 +H 7.25485340 9.01959520 7.75731020 -0.12305150 0.24731814 0.20201114 +H 6.37724060 10.37956740 8.51020260 -0.66789824 0.47413396 -0.11077094 +H 10.64568400 8.86742580 6.83520340 4.08124490 -1.60087614 -0.29671590 +O 10.77918720 8.51278600 12.57791540 -1.62540456 0.40618679 -0.38891266 +O 10.49651200 11.03481660 11.28091740 0.64274138 -0.07085225 0.57809594 +O 9.83235780 9.24018400 6.94801080 -4.49808213 1.29240281 -0.50053801 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=1.0 energy=-157.84547561 stress="-0.0001980650297103624 -0.00026569818487767066 0.00013987977797859526 -0.00026569818487767066 0.00026157066240970584 0.0001238894310546664 0.00013987977797859526 0.0001238894310546664 -0.0005885133497511587" free_energy=-157.84547561 pbc="T T T" +C 11.49143720 10.38129600 11.86807020 1.08433784 -1.00169732 -1.61197735 +C 11.61438700 8.84674000 12.02047300 1.78224903 1.05172859 1.56543481 +C 9.18146320 10.22887640 12.32926600 2.40266029 0.42109867 -0.80726484 +C 9.38482180 8.76434320 12.49530160 -2.53145018 -0.58128492 1.95612909 +C 9.93146360 10.68886660 7.88886160 -0.81900005 1.15172356 -3.10665469 +C 9.09347420 10.55555120 6.53624260 1.55402005 -1.16181802 0.98025419 +C 11.38696300 10.46162100 7.60749280 0.59893113 -2.72691040 1.12261763 +C 7.62363080 10.81609660 6.67501100 1.89214017 4.59524636 -0.36938888 +H 12.19758740 10.67953760 11.06898420 -0.06405642 0.16666789 0.12261438 +H 11.80515180 10.87444020 12.78400460 -0.27526508 0.35865711 0.59608174 +H 9.33858260 10.76895700 13.24055600 0.09727922 0.36044029 1.14494089 +H 8.28395000 10.55379620 11.90673560 -1.92782632 0.13326001 -0.76495403 +H 11.46271260 8.34516280 11.08543200 -0.01078839 -0.45742013 -1.09829938 +H 12.63429600 8.55568280 12.48254620 -1.20461056 0.44431773 -0.80092389 +H 8.65347540 8.43539620 13.31554400 0.70086450 0.17456822 -0.76677056 +H 9.09135140 8.20661380 11.61592980 0.02005095 -0.33126359 -0.86971946 +H 9.77445440 11.72656320 8.15697280 0.01131719 0.91268658 0.58688237 +H 9.65195860 11.14174660 5.78616180 -0.46933886 0.15266602 -0.05914098 +H 9.25329900 9.49762120 6.27528060 -0.00716605 -0.17832460 -0.30990977 +H 11.55206620 9.34182520 7.35930820 -0.27440763 1.44167118 -0.21144872 +H 11.84368540 11.10725040 6.88536860 0.26557494 0.49784765 -0.65958400 +H 11.93811620 10.51793620 8.55937720 0.19122443 0.42138223 0.06583425 +H 7.52929780 11.94401060 6.99698800 -0.17637390 -1.67840766 -0.24809812 +H 7.18381940 10.22991280 7.38077380 -1.32279033 -1.81880794 2.22852799 +H 7.10010140 10.77014540 5.76383720 -0.78504413 -0.30838467 -1.51626789 +H 9.69851200 10.08845940 9.67486460 0.58327884 0.48535628 1.74895174 +O 10.65389260 8.42635760 12.95134520 0.17765117 -0.65427514 0.74615000 +O 10.19994540 10.74851800 11.38934360 -0.28004815 -0.11595840 0.55393623 +O 9.40205520 9.83597720 8.81186600 -1.21341371 -1.75476557 -0.21795275 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=1.0 energy=-157.91580774 stress="-0.0002443546204066543 6.220656243893682e-05 -4.92732380282652e-05 6.220656243893682e-05 0.00010618100263818305 0.00015273996438532977 -4.92732380282652e-05 0.00015273996438532977 0.0007632906223468469" free_energy=-157.91580774 pbc="T T T" +C 11.86243980 10.45819000 12.20099240 1.60105149 0.33494375 1.12520320 +C 11.90221120 8.98954340 11.88637380 -1.66185913 -0.12317633 -2.34690336 +C 9.64414820 10.37237100 12.72752420 -1.41696138 -1.65866829 -0.19105005 +C 9.58274480 8.88544220 12.30680820 1.24396880 1.05879225 1.72818269 +C 9.01646020 10.86329800 7.64143520 -0.28769793 -0.76978163 2.06739113 +C 10.01248020 9.75019780 7.48285340 1.16808065 -1.38182438 -1.16540800 +C 8.53767020 10.96518640 9.13346440 1.39986029 -0.47314200 0.09817956 +C 10.52170480 9.65433600 5.95217740 -0.30942213 -2.11790477 2.53189118 +H 12.64561200 10.97272560 11.59127600 -0.62311208 0.03972729 0.17496276 +H 12.13801580 10.59796960 13.28375540 0.07083655 -0.04933462 -0.33628054 +H 9.80580420 10.49256960 13.79183840 0.05739183 -0.18427865 0.86839395 +H 8.69641920 10.79422980 12.45684760 -0.93196006 0.64552687 -0.06047118 +H 11.73914840 8.90839060 10.71905860 0.09507092 -0.09190893 1.51680302 +H 12.85933520 8.52124000 12.07585460 0.34452766 -0.23550656 0.48248219 +H 8.92450260 8.32514720 12.94056460 -0.97124535 -0.34414672 0.29789355 +H 9.36410280 8.79352700 11.27397260 -0.59804168 -0.06896314 -1.50040522 +H 9.48320800 11.77618260 7.30873820 0.42249798 1.00191057 -0.04811287 +H 10.89944380 9.88148260 8.17489080 -0.69429540 0.08949152 -0.60248641 +H 9.57008260 8.74370640 7.74691560 0.08024600 0.83726216 -0.05855278 +H 8.10551620 9.96641740 9.45088400 0.20678803 0.95985259 -0.29855940 +H 9.42895860 11.18936680 9.81021620 -0.88808017 -0.23661546 -0.61702220 +H 7.82484700 11.78391760 9.27066140 -0.29640976 0.01186404 0.02691661 +H 10.97554040 10.56922980 5.73811520 0.93657433 1.71733385 -0.74693122 +H 9.68393860 9.45798360 5.28364800 -0.09600698 -0.06502203 -0.11473676 +H 11.28912780 8.82855220 5.90421100 -0.61749931 0.63182408 -0.20843746 +H 7.23824940 11.18080860 6.99380380 -1.36306568 1.14926143 0.26816902 +O 10.84027760 8.29038480 12.56930220 1.56592057 -0.45681340 -0.11193824 +O 10.59768680 11.04871560 12.02020760 1.25119597 1.11292009 -1.63375906 +O 7.92636260 10.56710720 6.81179240 0.31164598 -1.33362358 -1.14541411 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=1.0 energy=-158.02325408 stress="0.0004605771738396347 -9.917764242537623e-06 -0.0003161984911170663 -9.917764242537623e-06 0.0008813485552516185 -8.285636444608393e-05 -0.0003161984911170663 -8.285636444608393e-05 -0.00021583870686324772" free_energy=-158.02325408 pbc="T T T" +C 11.84639540 10.53055240 12.10710680 -0.18200247 -1.82158821 -2.31737314 +C 11.90471280 9.01044560 11.78584040 -0.63222741 -0.05179332 1.47017199 +C 9.54938580 10.32372200 12.67082900 0.54070387 0.06444355 -0.99587707 +C 9.61921940 8.84529060 12.37293380 -0.23315917 -0.50800432 4.49138402 +C 8.86102440 10.70374660 7.73056900 0.14316843 2.16519216 -1.78347093 +C 10.19708900 10.06324760 7.54411400 0.42712015 -2.20857925 1.49145687 +C 8.27314280 10.61755580 9.09572620 -0.80116608 -0.50642115 0.18716622 +C 10.83040820 10.17349500 6.19588420 1.75794044 -0.11144036 -0.64247399 +H 12.51079100 10.99941260 11.36202200 -0.02246202 0.38870359 0.27186136 +H 12.16719340 10.68213800 13.09794160 0.60540174 0.45036125 1.73239419 +H 9.74849580 10.52268180 13.70863240 0.17083046 0.01940316 1.05658692 +H 8.57228580 10.76537160 12.42800280 0.01103362 -0.05420049 -0.19988175 +H 11.63729940 8.82413900 10.73531500 0.15231822 -0.01078896 -0.16953218 +H 12.89672700 8.59663700 12.05944100 -0.31287509 -0.00108428 -0.23308545 +H 8.92939840 8.30608500 13.12591220 0.65727776 0.54808985 -1.00330443 +H 9.32864580 8.60588180 11.42466440 -0.95644521 -0.58074467 -3.08748504 +H 8.98046400 11.82828840 7.48510240 -0.02668883 -1.00386974 0.17132649 +H 10.87750640 10.39555320 8.33713480 0.12487446 0.40102309 0.10692623 +H 10.08048800 8.95272560 7.81470480 -0.05738609 0.91754531 -0.37324618 +H 8.10862700 9.53851960 9.30301520 -0.14073239 0.38587542 0.37923735 +H 8.89359200 11.09607880 9.85285040 0.49385318 -0.14989705 0.17796365 +H 7.32631740 11.18927800 9.13433500 -0.09350755 -0.39047412 -0.05624965 +H 11.03214440 11.23398960 5.95670180 -0.16587635 -0.05665338 -0.14990266 +H 10.17901900 9.74221540 5.42191200 0.21718160 0.03493162 -0.04496296 +H 11.88339080 9.67481960 6.16663180 -1.64476760 0.49238665 0.04049172 +H 7.17362640 10.57115480 6.71304100 -0.59619138 0.25448519 0.00749503 +O 10.91624680 8.29259220 12.64247620 0.91498859 0.84565594 -0.80594331 +O 10.54334600 11.01391860 11.88200160 -0.72709670 0.71283354 -0.23061347 +O 8.02874800 10.13388880 6.67892840 0.37589181 -0.22539099 0.50894017 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=1.0 energy=-157.91485696 stress="0.0006118226650383539 9.675354638653832e-05 0.000246213029748886 9.675354638653832e-05 0.0006302102195798063 0.00033655625915372236 0.000246213029748886 0.00033655625915372236 0.00045376265048543144" free_energy=-157.91485696 pbc="T T T" +C 11.81714260 10.58877420 11.85877360 0.22380855 1.38566262 -1.32520907 +C 11.83507420 9.09926660 11.89510560 -1.26815583 -1.40329432 -2.20175589 +C 9.48333020 10.56936420 12.00617940 -2.15400527 -0.81996143 -3.37534764 +C 9.51774380 9.06898380 12.03241780 -1.81621863 -1.04111402 -1.24057542 +C 9.54299640 10.73403080 7.76499580 -1.96654926 -1.45187194 1.80604615 +C 8.46430780 9.73155140 7.17662180 3.64888584 -1.14610579 0.65345921 +C 10.34608140 11.41442460 6.75955920 0.41868035 2.44896075 -2.43704302 +C 7.59105060 9.07232240 8.18589580 0.01718139 -1.39846656 0.90439236 +H 12.65907540 11.04854520 11.24553760 -0.80466787 -0.69844475 0.37060264 +H 11.92138200 11.03087100 12.85261640 -0.25180992 0.08279622 0.44859540 +H 9.43183520 10.93184200 12.97676260 0.16408910 1.24125987 2.22061619 +H 8.55048840 10.88173960 11.40825440 0.88741766 -0.25092330 0.93038547 +H 11.77012120 8.66061140 10.78847140 0.49958032 0.84211514 1.73162467 +H 12.70407700 8.73545880 12.41383260 0.59268281 -0.41132336 0.28378854 +H 8.69239660 8.65094540 12.64111540 -0.04370265 0.22814527 -0.08663886 +H 9.40910940 8.62726840 10.99284860 -0.19791899 0.60786922 0.37291947 +H 8.89297720 11.47817580 8.33948800 0.89152533 -0.42455495 -0.11897461 +H 7.94587160 10.22198080 6.43252760 -1.52113395 1.34309342 -1.80001673 +H 9.09809200 8.95984120 6.63241420 -0.57943475 0.41006726 0.39910502 +H 10.95403860 10.72877200 6.11098740 -0.39396299 0.31912790 0.48565451 +H 9.63866540 12.03564660 6.05309880 1.08723688 -1.01461587 0.91728332 +H 11.03593100 12.20106300 7.19925940 -0.48084444 -0.83648809 -0.24662137 +H 7.00739360 9.80887660 8.74226080 -0.43442915 0.15749511 0.05512351 +H 8.22471840 8.54700720 8.97153060 -0.56216658 0.34174686 -0.80972836 +H 6.90975520 8.30224420 7.70868620 0.48429958 0.72865312 0.51651784 +H 10.53402760 10.47185000 9.51173820 -0.19729622 -0.46886608 -0.75269628 +O 10.66642780 8.55028920 12.56457420 2.48984957 -0.00944176 1.24407197 +O 10.55640360 11.06322400 11.23354980 1.72355309 0.26027898 0.64957372 +O 10.41446880 9.95570280 8.65506560 -0.45649397 0.97820051 0.40484726 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=1.0 energy=-157.93730338 stress="7.054587398957507e-05 0.00014578487600410255 0.00022223529876638182 0.00014578487600410255 0.0011265144158069094 0.00024034401388763543 0.00022223529876638182 0.00024034401388763543 0.0002488891204771723" free_energy=-157.93730338 pbc="T T T" +C 11.79262140 10.56308160 12.30611060 -0.61605647 -1.21312004 -0.98183639 +C 11.78299780 9.02987120 12.27763100 -0.75834319 0.04253320 0.11286839 +C 9.45699940 10.57351000 12.15866420 -1.32570845 -1.18594750 -2.18588398 +C 9.42871240 8.97567220 12.10890040 -0.18027249 1.48174847 1.28365757 +C 8.79373640 10.12204620 7.58484980 -1.40809063 0.50639979 2.13239706 +C 10.17285060 9.73960960 7.17272660 0.14322357 -0.97711148 0.63065885 +C 7.69946920 9.84894860 6.56188700 -0.39653718 0.04125257 0.84791835 +C 11.23237960 9.87477280 8.28589280 0.96269593 1.95083402 -2.08108804 +H 12.65472920 10.90943340 11.75103580 0.61500753 0.42882312 0.13387557 +H 11.72344240 10.86827800 13.33731840 0.36846563 0.50217782 0.85600384 +H 9.26894420 10.95611120 13.17264520 0.06217776 -0.04152625 0.15609169 +H 8.63096740 10.89926300 11.43111240 0.81588221 -0.01240706 0.98178783 +H 11.86646240 8.62457100 11.26081420 0.14409817 0.14358433 -0.36189591 +H 12.58876140 8.61663200 12.87395140 0.41707624 -0.12276057 0.33529348 +H 8.49088280 8.58930420 12.60998400 0.82108761 0.27951664 -0.27213898 +H 9.43788000 8.61295560 11.06938660 0.15559548 0.04969371 -0.19142952 +H 8.54850100 9.52876980 8.55077940 0.19717236 0.69477039 -0.93117959 +H 10.11330260 8.67584940 6.84689680 0.09202258 0.24698239 0.07505058 +H 10.40722240 10.30686300 6.29279160 0.54190335 0.58862416 -0.74204619 +H 7.94232700 10.40612440 5.67984160 0.04213737 0.53325355 -0.94164571 +H 7.67645680 8.78587380 6.29401480 -0.20553714 -0.12976791 0.07058804 +H 6.68889980 10.19239500 6.93630500 0.77998831 -0.43085696 -0.29487544 +H 11.04061740 9.25351080 9.11242180 -0.48475979 -0.83899972 1.33842200 +H 11.33090820 10.96412420 8.61146340 -0.14692315 -1.24606560 -0.18365779 +H 12.21235060 9.55436080 7.84579720 -0.38280895 0.25086676 0.36567255 +H 7.94452220 11.79935260 8.14409220 -4.88612830 1.26564016 1.22455640 +O 10.56444600 8.50799880 12.85359120 -0.11073910 -0.18658613 -0.15569591 +O 10.66811840 11.08690260 11.59345340 -0.39620319 -0.16750698 0.30153083 +O 8.78378380 11.57532000 7.93370820 5.13957391 -2.45404490 -1.52299959 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=1.0 energy=-157.78827822 stress="0.000506143392352764 -0.00011743408782613039 -0.00019119702910596863 -0.00011743408782613039 0.0006147757040095739 1.9174602600717216e-05 -0.00019119702910596863 1.9174602600717216e-05 0.0005656505707513568" free_energy=-157.78827822 pbc="T T T" +C 11.65800100 10.53794960 11.99202740 1.77156134 -1.18463111 -2.42487315 +C 11.74202700 8.97310120 11.78218620 -2.92988457 2.87888717 -2.65440214 +C 9.31015900 10.50402960 12.06180620 2.35454474 -1.71705719 1.64626737 +C 9.40820340 8.96834920 11.92366380 -2.09160655 -0.38051624 -1.29868480 +C 8.87565500 10.18393660 7.99302400 0.75623343 0.54633230 1.46710996 +C 10.30244300 9.73237680 7.62284760 -1.56634917 0.96459508 -2.98423552 +C 7.83477240 9.11374860 7.77634040 -0.61821737 0.99405916 -0.36302339 +C 11.36707040 10.73932120 7.88689520 1.39125451 0.95796032 -0.10667948 +H 12.50984940 11.02201680 11.42218880 -0.66150570 -0.32216078 0.38360917 +H 11.85708460 10.71127180 13.02951940 -0.48817542 0.56543096 1.28002807 +H 9.40624060 10.68612440 13.16264460 -0.29608315 0.32087176 -0.28478365 +H 8.41558380 10.92612920 11.68109140 -0.94794405 0.52196692 -0.70188940 +H 11.67680280 8.77609300 10.64287080 0.38342548 0.04842586 1.26399161 +H 12.57459660 8.60496900 12.23726560 2.64479202 -1.36019734 1.18336806 +H 8.53703660 8.45610200 12.43310580 0.83349415 0.41079816 0.00547617 +H 9.21000480 8.71682740 10.81186420 0.69311824 0.14947506 0.95480822 +H 8.91125840 10.37746400 9.09643600 -0.08453632 0.19035390 -0.25484664 +H 10.50218540 8.76993100 8.04396160 0.17545698 -0.88058890 0.45002676 +H 10.20306360 9.61875420 6.47958800 0.39364287 -0.30499571 1.09004851 +H 7.77885500 8.86347360 6.71293160 -0.29683006 -0.14317369 -0.14247403 +H 8.03280500 8.23896240 8.35700300 0.57220087 -0.97603724 0.44088364 +H 6.86212220 9.45234120 8.18355420 -0.03415812 0.09766944 -0.48219342 +H 11.44986800 10.94196100 8.94222980 -0.14714801 0.22820198 0.90990742 +H 11.20278620 11.73896060 7.40484000 -0.04664505 -0.78007769 0.10002905 +H 12.40113900 10.39429320 7.62606640 -0.63432551 0.02984346 -0.24357318 +H 7.68159540 11.78005940 7.65032160 2.05026846 -0.77349313 -0.75838659 +O 10.61412260 8.41690360 12.41507600 -0.74017549 -0.50730641 0.36744440 +O 10.47523860 11.05837720 11.42135320 -0.52633152 0.54986876 0.30395198 +O 8.60043140 11.45133700 7.31204740 -1.91007705 -0.12450484 0.85309501 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=1.0 energy=-157.68728045 stress="0.00028717481208174176 -1.6867347612715833e-05 -0.00026793635884266677 -1.6867347612715833e-05 0.0003578183906551734 7.456100560271014e-05 -0.00026793635884266677 7.456100560271014e-05 0.0008272597058233145" free_energy=-157.68728045 pbc="T T T" +C 11.74163600 10.52449180 11.92115480 2.85751076 -2.10962343 1.21102068 +C 11.79216140 8.94127420 11.76395380 -0.52642924 1.38400384 -2.54471291 +C 9.46822960 10.42088900 12.12654280 -1.62327020 1.37233445 0.45590006 +C 9.48311540 8.96534120 11.96155180 -2.00629638 -2.30139961 -1.08302869 +C 9.72019200 10.67733460 7.93113180 0.42856906 -0.37817898 1.06677331 +C 8.50883120 9.78704340 8.08213820 -2.52102585 0.51345821 0.50829532 +C 9.44893620 12.10726400 8.40092660 0.61805641 0.86393407 -0.78166934 +C 8.71865200 8.28873140 7.81879460 -2.23787414 1.23551977 -1.04565249 +H 12.61383380 11.00573360 11.39293240 -0.74005737 -0.35565400 0.13750503 +H 11.94206260 10.65537280 13.02702020 -0.44976932 0.44352633 -0.38310471 +H 9.42298260 10.69229200 13.19561740 0.55030009 0.01829887 0.30439845 +H 8.47585580 10.85214280 11.77103720 1.07996447 -0.33911580 -0.29605759 +H 11.74462120 8.73149200 10.61955660 0.20867584 0.14837841 1.18300069 +H 12.71929900 8.54145280 12.15387420 0.23962117 -0.34488253 0.40134928 +H 8.60191320 8.47485940 12.52784600 1.17864906 0.61637353 -0.58157075 +H 9.34904780 8.67822960 10.87060440 -0.23786228 0.45995472 0.49165633 +H 10.48416400 10.22337040 8.64161040 -0.08930548 0.36643528 -0.69558491 +H 8.03890680 9.90699140 9.13314020 0.94839216 -0.02838995 -1.06324259 +H 7.64518380 10.21593040 7.43668680 1.17087581 -0.63855922 0.45010975 +H 8.59474800 12.52355540 7.78491760 0.74439669 -0.08671174 0.61318707 +H 9.22828120 12.14587400 9.47990460 -0.14566517 -0.09341770 -0.16590097 +H 10.39336640 12.75904140 8.27300560 -1.22160759 -0.70456123 -0.03395896 +H 9.43836800 7.90699380 8.46363540 1.56107816 -0.93105305 1.40466579 +H 9.05007820 8.15699260 6.79050800 0.01516556 -0.27063883 -0.30708191 +H 7.74136620 7.76217300 7.99579720 0.73513872 0.15758567 -0.25413748 +H 10.85444740 11.14304440 6.45575660 4.38557152 3.26390797 -0.64919134 +O 10.66316120 8.32816780 12.35365280 0.98705431 -0.25319593 1.36739826 +O 10.56571500 11.03011520 11.47001500 -1.52920703 1.24959951 -0.65798542 +O 10.14579000 10.61382760 6.55713700 -4.38064977 -3.25792863 0.94762003 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=1.0 energy=-92.3537967 stress="0.0005932738423841069 -0.0002660324176913617 0.0002739670048242412 -0.0002660324176913617 2.4397160395763532e-05 0.0001465595097017159 0.0002739670048242412 0.0001465595097017159 0.0003000000148298257" free_energy=-92.3537967 pbc="T T T" +C 11.17751940 10.87865880 9.49835460 -0.55902312 2.62655638 -1.53489145 +C 11.20020760 9.43748780 9.35105160 0.02680917 -2.51114548 0.98194970 +C 8.81037200 10.82881040 9.60944740 -2.70488281 0.89651369 1.02385355 +C 8.81871520 9.30420020 9.54241940 1.21326533 1.62401927 1.62718466 +H 12.00284080 11.32553300 8.86477560 -0.78176070 -0.09498400 0.49804895 +H 11.23361880 11.28321860 10.52129060 0.14765546 -0.36681436 0.11366850 +H 8.78552280 11.17019520 10.71252420 0.09566753 -0.41976966 -1.04353062 +H 7.84349800 11.28778460 9.11851140 1.39738261 -0.89890389 0.72285215 +H 11.10714280 9.08160920 8.29629780 0.40656596 0.34246625 0.26927061 +H 12.06809580 8.96830640 9.89426100 -0.21083216 0.38152264 -0.76751415 +H 8.03487500 8.89603980 10.14952880 -0.56638868 -0.53869632 0.40189797 +H 8.77619820 9.02221180 8.54319300 -0.39352195 -0.89279595 -2.25304398 +H 10.19917600 9.38772660 11.83952840 -0.01069440 0.10767121 0.70837161 +H 10.26758540 9.38644020 13.43814120 0.07911669 -1.11540259 1.00487382 +O 10.08822120 8.84251900 10.07226080 -0.43859974 -0.27283833 0.26760016 +O 9.87159900 11.38545020 8.92521800 2.38193059 0.16514929 -0.27415910 +O 10.21923560 9.93863540 12.67557120 -0.08268978 0.96745185 -1.74643239 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=1.0 energy=-92.32010424 stress="0.00017545159900013942 -0.00012831640864747288 0.00020291541879925053 -0.00012831640864747288 0.0001870536219972784 0.00021223651973539026 0.00020291541879925053 0.00021223651973539026 5.171589007373438e-05" free_energy=-92.32010424 pbc="T T T" +C 11.16733760 10.83916660 9.54626820 -1.78906070 1.96046466 -0.13160737 +C 11.09615780 9.37283620 9.40347840 2.57131139 -0.46258478 0.92471016 +C 8.72591320 10.92590100 9.50626540 3.30079190 -2.12579850 1.41698913 +C 8.79111860 9.36650960 9.37956880 -0.38845502 1.41758451 2.48995139 +H 11.95845640 11.30779940 8.94151200 0.15842516 -0.23139886 0.17957533 +H 11.21556320 11.22263480 10.61163920 0.05726373 -0.54732433 -0.66716514 +H 8.75330740 11.24602600 10.58267680 -0.52474328 -0.27203989 -0.34307763 +H 7.90175240 11.29890180 8.98410020 -1.44675045 0.89745399 -0.97837235 +H 11.20703280 9.07220240 8.38242780 -0.22177866 -0.16811150 -1.31152179 +H 12.01315840 8.96907820 9.88884340 -0.35018035 -0.20536059 0.16968863 +H 7.92799060 8.98554000 9.90040960 -0.44806619 -0.67277791 0.47574021 +H 8.73199580 9.07313320 8.38202980 0.05357540 -0.50445441 -2.21316232 +H 9.74730460 10.19996140 12.94084180 -0.55855117 0.56771773 0.10196211 +H 10.13480840 9.16507400 11.82749620 0.14955225 0.38697090 0.95037586 +O 9.97825320 8.79270800 9.99291200 -1.49802942 0.13015842 0.27088693 +O 9.94045580 11.40099560 8.92126060 0.54207664 0.80570953 -0.28819921 +O 10.36022040 9.48923760 12.75759740 0.39261877 -0.97620899 -1.04677395 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=1.0 energy=-92.42013126 stress="0.0003056846877190433 7.988540610216349e-05 -0.00016402958112619092 7.988540610216349e-05 0.00038813496709837897 3.1953530800141857e-06 -0.00016402958112619092 3.1953530800141857e-06 -0.0003153862460854603" free_energy=-92.42013126 pbc="T T T" +C 11.19101360 10.81690420 9.54508080 -2.50895859 0.15466015 1.11295663 +C 11.16717080 9.30402460 9.44431220 -2.55129312 1.53641499 -0.92874324 +C 8.75032040 10.89333480 9.53152820 2.12540617 -1.97188396 -0.66888245 +C 8.75543680 9.33162420 9.37721140 0.70484664 1.84780897 2.92928152 +H 11.97902580 11.30990580 9.04687960 1.32778553 0.42758493 -0.75161260 +H 11.17417480 11.12007940 10.61861180 0.26623861 -0.19106879 -0.18110855 +H 8.75801320 11.10092620 10.59215100 -0.31879602 0.41451501 0.71583721 +H 7.92111860 11.28695160 8.98716260 -0.70870850 0.76822324 -0.39417823 +H 11.19274480 9.00542240 8.40172380 0.00962469 -0.25464648 -0.64179496 +H 11.97647840 8.90508840 9.94015360 1.86173588 -1.27031292 1.46937042 +H 7.93561440 8.91118140 9.95640000 -0.48115466 -0.24872728 -0.15911183 +H 8.77397700 9.05244620 8.38068100 -0.18703616 -0.72510718 -2.41385538 +H 9.39386160 9.55217820 13.22616180 0.01752018 -0.05924369 -0.09761907 +H 10.05013560 9.13611400 11.87625820 -0.32924506 -0.28917024 -0.86006481 +O 9.92691820 8.80520600 10.04277480 0.76583569 -0.12951010 -0.17670269 +O 9.98492000 11.41302480 8.94591220 -0.28644425 -0.34675859 0.05407139 +O 10.24544240 9.42462900 12.77628460 0.29264297 0.33722194 0.99215663 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=1.0 energy=-92.41050472 stress="0.0005538953062221591 0.00010811339882959301 4.116029353060449e-05 0.00010811339882959301 0.00013728240516340458 -0.0002912976346933348 4.116029353060449e-05 -0.0002912976346933348 -2.7401398466343167e-05" free_energy=-92.41050472 pbc="T T T" +C 11.13418600 10.89212140 9.41424680 2.12947810 2.81172885 -0.34497306 +C 11.22160020 9.44212880 9.33868360 -1.25279053 -1.43352491 0.87284270 +C 8.85172500 10.85363240 9.58014600 -2.30393572 -0.03488285 -0.67036628 +C 8.82162720 9.31422060 9.53369660 1.07182366 0.98802385 0.93606175 +H 11.99880700 11.37428040 8.82768260 -0.96196267 -0.49593957 0.52395502 +H 11.23884780 11.25830520 10.45274840 0.25667337 -0.32041146 0.24297695 +H 8.86703380 11.16938340 10.59969900 -0.06872375 0.23959256 1.37452472 +H 7.88148220 11.25206200 9.13852660 0.96837614 -0.21074842 0.14759753 +H 11.14643560 9.04325380 8.32670940 0.12552447 -0.08526159 -0.47208245 +H 12.09566420 9.05561680 9.85515360 0.52883948 -0.06264263 -0.04210178 +H 8.00940500 8.88433180 10.18149720 0.58392873 0.30180001 -0.57357072 +H 8.75403700 9.02483240 8.48322560 -0.05101832 -0.58278049 -0.26684481 +H 10.46338180 9.51781420 13.40304620 -1.06764761 0.70306355 -0.78135823 +H 10.04477420 9.42013180 11.95494200 0.33673107 -1.01946590 -2.11230049 +O 10.10885900 8.89241460 10.11982180 -0.61491496 -0.60784701 -0.61322321 +O 9.94377660 11.46396860 8.92805960 -0.39270932 -0.50888188 -1.15567422 +O 9.81685260 9.90092020 12.73188300 0.71232784 0.31817787 2.93453656 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=1.0 energy=-92.19511346 stress="0.00035171406989987705 -0.0002842684970478381 0.00032918737744197654 -0.0002842684970478381 0.0004295692566381006 -0.00041032851276517646 0.00032918737744197654 -0.00041032851276517646 7.186889292049767e-05" free_energy=-92.19511346 pbc="T T T" +C 11.14835540 10.87165240 9.46730080 0.85221075 3.03038573 -0.19624789 +C 11.19290240 9.41602880 9.35760840 -0.21188350 -1.21845231 1.27315192 +C 8.85500220 10.91519040 9.65166560 -3.17263019 -0.28930545 -1.35983803 +C 8.76123700 9.37079740 9.51205400 3.43666582 2.08856982 -0.08830809 +H 11.97821400 11.37735800 8.89591740 -0.52697826 -0.42941079 0.34995016 +H 11.25449220 11.16648180 10.54315260 -0.21756832 0.03491765 -0.44532707 +H 8.82580600 11.16540480 10.71680260 0.37101647 0.24174758 0.31474345 +H 7.94306100 11.37329200 9.15139580 0.38616661 -0.42261382 0.68385873 +H 11.10817640 9.12563960 8.34385400 0.29653469 -0.58504506 -1.68554996 +H 12.07782040 8.91327740 9.86926020 -0.67628279 0.75514219 -0.63538632 +H 8.03231580 8.94708560 10.11447180 -1.66643560 -0.89682859 1.27092490 +H 8.70543760 9.05714340 8.49070880 -0.37378352 -0.21731046 -1.11034621 +H 10.13515540 9.31172920 11.87218320 -0.00078734 -0.27343735 -1.25058310 +H 10.05508320 9.15454560 13.38768660 0.51629930 2.19886634 -1.67721031 +O 10.04741260 8.87197480 10.02578020 -0.78660703 -0.93882016 0.70593373 +O 9.89339080 11.47814320 8.91025220 2.27694938 -1.15439486 0.90267041 +O 10.22593780 9.88074140 12.64697300 -0.50288647 -1.92401043 2.94756367 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=1.0 energy=-92.31994058 stress="0.00041656343709893187 0.000272676135906826 -0.0002045357769834211 0.000272676135906826 0.0003710846371626197 -9.50248543284698e-06 -0.0002045357769834211 -9.50248543284698e-06 2.4147762174111484e-05" free_energy=-92.31994058 pbc="T T T" +C 11.18585320 10.91431220 9.49715700 -1.60235279 -2.94845703 2.22357713 +C 11.19662640 9.33618620 9.29928860 -1.52099319 1.51778671 1.83982804 +C 8.79219740 10.85159200 9.55079840 0.06942566 0.41091656 0.78094042 +C 8.78550880 9.34748940 9.40571980 0.03051210 0.72854989 -1.68690502 +H 12.03377860 11.28222960 9.01181100 1.39740133 1.22389186 -0.99141896 +H 11.18696220 11.13171000 10.61425380 0.49392374 -0.26715070 -0.74215545 +H 8.79095260 11.08617480 10.65157660 -0.17884612 0.08328973 -0.50998424 +H 7.88817920 11.28346200 9.04321620 0.81744443 0.04690400 0.25979720 +H 11.14713940 9.06636160 8.25769740 0.25590296 -0.19791352 -0.77381670 +H 12.04734080 8.93506660 9.86008700 -0.08433531 -0.43924760 -0.12204421 +H 7.95050200 8.84565360 9.86468260 -0.68274438 -0.09638526 0.55011100 +H 8.73238760 9.11559900 8.32321000 -0.06774120 -0.06697855 -0.19902665 +H 10.00948240 9.14268620 11.78946080 -0.17274781 -1.37328828 -2.76836286 +H 9.76272080 8.94468440 13.27893620 0.57376514 1.18032852 -0.99382646 +O 9.94033380 8.79952260 9.93309680 2.61219888 -0.76149147 0.50525384 +O 10.00293820 11.42571920 8.98104520 -1.54644212 0.73957546 -1.22079959 +O 10.08821080 9.60853840 12.58999360 -0.39437132 0.21966968 3.84883251 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=1.0 energy=-92.26240554 stress="0.0005629761839550618 -0.0001714020704302116 -8.471600336561346e-05 -0.0001714020704302116 0.00043301833954710026 -0.0002826730674511163 -8.471600336561346e-05 -0.0002826730674511163 0.0004338184573264746" free_energy=-92.26240554 pbc="T T T" +C 11.15973680 10.85554720 9.50515980 -2.16503375 1.05908186 0.45851005 +C 11.17584980 9.40468260 9.33821900 0.52082610 -2.31653860 0.36152262 +C 8.76067480 10.90611520 9.52928420 1.60893382 -1.64095368 -0.54978031 +C 8.83185760 9.32559160 9.31875240 -2.00522547 0.56129348 2.63603613 +H 11.96858340 11.31214040 9.02187380 1.50736603 0.82016222 -0.89615522 +H 11.16190220 11.14347180 10.56347940 0.01375296 0.01967632 0.27433693 +H 8.72299920 11.16259140 10.62241440 0.09629503 -0.06806009 -0.59752191 +H 7.92990720 11.31997420 8.97295860 -0.51340952 0.22149823 -0.09771014 +H 11.21945420 9.14464360 8.23533040 -0.09711494 -0.06976678 0.85526238 +H 11.99840660 8.90315740 9.91610160 -0.02829109 0.53934631 -0.70614618 +H 7.91488480 8.85153380 9.87346740 1.40641185 0.56588089 -0.85137626 +H 8.72574920 9.10290160 8.24915620 0.52822939 -0.22951909 -0.11590428 +H 9.52683720 9.14701460 13.23978980 0.83850155 0.37630121 -0.42724283 +H 10.01912700 9.12615980 11.82078820 -0.72725294 -1.28651412 -3.46928713 +O 10.02197800 8.78045900 9.98802180 -0.97702993 0.76268425 -1.95378150 +O 9.95679400 11.43309600 8.86509260 0.05762506 -0.24381230 1.03319130 +O 10.25940020 9.45615540 12.64372280 -0.06458415 0.92923987 4.04604634 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=1.0 energy=-92.53287738 stress="0.00011761426147006727 2.8001669365015867e-05 -1.406394258127974e-05 2.8001669365015867e-05 0.0002273401042502592 -2.6625379153703852e-05 -1.406394258127974e-05 -2.6625379153703852e-05 0.000187644518149244" free_energy=-92.53287738 pbc="T T T" +C 11.10957940 10.87912040 9.52410740 0.59319443 -0.01133245 -0.71519545 +C 11.14232640 9.39095560 9.34974940 0.15726382 -0.91840902 -1.14588894 +C 8.80664740 10.84030100 9.51838400 -1.31112108 1.02792303 -0.37788252 +C 8.80917700 9.31558780 9.38647340 0.04343103 1.18953855 -2.13570854 +H 11.94580160 11.29596380 8.99534400 0.86924502 0.41936951 -0.34383276 +H 11.19907180 11.14347700 10.56368260 -0.01251296 0.17641882 1.02957422 +H 8.68522420 11.12663200 10.58861120 0.33711320 -0.01318702 -0.07550253 +H 7.89686100 11.28525040 9.00233280 0.86158016 -0.44742363 0.26565295 +H 11.11135360 9.09396540 8.24438600 0.35388360 0.47279047 0.82224577 +H 12.03167120 8.92162300 9.83331360 -0.40334251 0.27193833 -0.19244787 +H 7.91973880 8.88953860 9.85599520 0.03661563 -0.25863372 0.24532917 +H 8.77954440 9.10922740 8.25507600 -0.06598669 -0.09167839 1.00316968 +H 10.04513040 9.16715520 11.84078560 -0.34358738 -0.75766676 -2.04749319 +H 9.68411780 10.25169740 12.82558460 -0.39807410 0.59473510 0.15162886 +O 9.99159560 8.79291120 9.92513640 -0.09236019 -1.04810194 1.18777589 +O 9.97567380 11.48232040 8.93796220 -1.39827364 -0.73441815 0.37901510 +O 10.22416360 9.46958800 12.71325940 0.77293167 0.12813725 1.94956016 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=1.0 energy=-92.38520939 stress="0.00034204704580345353 -7.204985923609354e-06 -0.00020087751613757666 -7.204985923609354e-06 0.0005095259407744817 0.00018177179483157266 -0.00020087751613757666 0.00018177179483157266 0.0005885453499684471" free_energy=-92.38520939 pbc="T T T" +C 11.13166820 10.90975040 9.48337480 0.28583411 -1.49941111 0.71362432 +C 11.20194140 9.36543020 9.33042540 -1.29296484 0.64965068 -0.81641540 +C 8.77792140 10.85966240 9.54008000 1.55221038 -0.27161081 -1.89411792 +C 8.83020940 9.34473860 9.35032820 -0.16489395 0.76018492 0.42684543 +H 11.99170620 11.30599280 8.98021860 0.77829750 0.65241615 -0.22794539 +H 11.14093260 11.10742280 10.57433660 0.21116296 0.26126064 -0.04236872 +H 8.70911180 11.13386620 10.58888580 0.16571652 0.23531093 0.47446331 +H 7.96006120 11.25360120 8.95982260 -0.63750896 0.40860932 -0.14672758 +H 11.21292980 9.10676760 8.23953760 0.13880140 0.03801264 0.40576388 +H 12.04245280 8.90924720 9.84380780 0.30330735 -0.05605299 0.22359392 +H 7.99141880 8.90352220 9.86087700 -0.62124178 -0.40433579 0.62922568 +H 8.72360680 9.02130980 8.32448900 0.10292041 0.18647023 -0.97429263 +H 9.46039440 9.60015960 13.08679920 2.01740209 -0.84128222 -0.49711259 +H 10.14258360 8.99969540 11.75967080 0.67718876 0.42756600 2.43192106 +O 9.99699500 8.78526640 9.90245240 0.97245869 -0.44507111 0.62537741 +O 9.99413740 11.46537700 8.88221240 -1.78832245 -0.46859252 0.74870714 +O 10.36705460 9.21003720 12.78695740 -2.70036821 0.36687503 -2.08054193 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=1.0 energy=-92.30371326 stress="0.0005271065742916126 -0.00010290024698879942 4.354448760160064e-05 -0.00010290024698879942 0.000738168560598185 -9.95234532384958e-05 4.354448760160064e-05 -9.95234532384958e-05 0.0004001857733261963" free_energy=-92.30371326 pbc="T T T" +C 11.13113100 10.83196660 9.52092380 1.38683678 1.53587924 0.38418489 +C 11.10978160 9.31245160 9.34863800 2.85251143 1.79928278 -0.15981332 +C 8.74433140 10.90598780 9.55429080 1.58251624 -1.09602353 -0.59600280 +C 8.79511860 9.32501460 9.35707700 -0.46211969 0.85614388 -0.16327790 +H 12.02986920 11.32166480 9.01288480 -0.81857627 -0.71191427 0.27572711 +H 11.22486760 11.17826860 10.60752140 -0.16159100 -0.78036301 -0.71348006 +H 8.80803380 11.09464040 10.65966760 -0.48120105 0.16779593 -0.59393810 +H 7.88070960 11.35430060 8.99551720 0.59328323 -0.17509742 0.62742914 +H 11.16873260 9.08023020 8.28578480 -0.01356083 -0.19387591 -0.66174379 +H 12.01958280 8.90270800 9.84824360 -0.34813066 0.00026423 -0.17872041 +H 7.93155520 8.85531820 9.90138520 0.62819589 0.16613341 -0.39342457 +H 8.76269380 9.06686860 8.24880240 -0.00898212 0.20370085 0.92208885 +H 9.71282260 9.02061460 13.29608380 0.77618545 1.03445134 -0.96272343 +H 10.00474260 9.13308740 11.81141800 -0.32040962 -1.39454949 -2.74650954 +O 10.01771320 8.78701200 9.93292580 -3.16821353 -1.30885326 0.97670534 +O 9.99570740 11.46964820 8.95012520 -1.62752594 -0.49198852 0.16287442 +O 10.15743760 9.60047340 12.59866780 -0.40921831 0.38901375 3.82062417 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=1.0 energy=-133.87007402 stress="-4.226666343825856e-05 -1.0411898278524676e-05 0.00010001633273114854 -1.0411898278524676e-05 0.0006537855979180195 0.0002890493370005365 0.00010001633273114854 0.0002890493370005365 0.0005015906233850346" free_energy=-133.87007402 pbc="T T T" +C 11.27251840 10.14860340 11.54756920 0.03656623 -0.55957918 1.51496338 +C 11.30379120 8.66458040 11.13772600 -0.22592836 1.51732359 0.84311421 +C 8.95638420 9.97601100 12.01015920 -0.38621914 -3.20072770 2.19334920 +C 8.95112200 8.43480320 11.56464860 2.68677722 3.65522974 -2.58990469 +C 9.54679100 11.73396140 8.28434060 0.28824752 -0.08590856 -1.06582748 +C 8.18017940 11.68436480 7.70802440 -1.66026621 -2.28293547 -0.41905741 +H 11.97980000 10.77560220 10.99555420 -0.13960202 0.04362162 -0.36643291 +H 11.51319700 10.27637080 12.63704460 0.20535791 -0.36035122 -0.30181752 +H 9.10215140 9.93955740 13.16154680 -0.14245301 0.14672616 -1.12094888 +H 7.99005200 10.40320320 11.81612920 -0.60073413 0.69906303 -0.34779154 +H 11.14561900 8.64652320 10.07550980 0.06031188 -0.37514401 -1.12869321 +H 12.27710640 8.25900120 11.43403980 -0.03449775 -0.39134177 -0.10393040 +H 8.29829200 7.85943840 12.09374660 -1.96142486 -1.73312429 1.69526594 +H 8.74439480 8.37540660 10.44487180 -0.03990022 0.04953057 0.80009183 +H 9.54615420 11.80944720 9.35103860 -0.03932241 -0.07203149 1.13160508 +H 10.14807320 12.56795120 7.90641560 0.19700816 -0.08327691 -0.13611089 +H 8.10157020 11.63662780 6.58525360 0.39593447 -0.00981382 0.82090715 +H 7.60865980 10.74814580 8.11815640 0.89106475 1.42844929 -0.68704201 +H 7.61375600 12.53798420 8.02408920 -0.42503080 0.80333046 0.31150792 +N 10.33920660 10.48059660 8.00345220 1.35213439 -0.77604264 -0.24487045 +O 10.27187680 7.96125400 11.80633680 0.18130515 -1.16115590 0.61759320 +O 9.96168800 10.67444500 11.40894120 0.37408332 1.65743473 -1.76569811 +O 11.57405320 10.55754380 8.11669480 0.27969805 0.88001206 0.31382352 +O 9.82003300 9.40236220 7.69686780 -1.29311014 0.21071171 0.03590408 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=1.0 energy=-133.85485966 stress="0.0003632309836785755 -0.00023628005494860858 7.573495857117928e-05 -0.00023628005494860858 0.0008039871904739256 0.00010623587798641782 7.573495857117928e-05 0.00010623587798641782 0.00026313724375124774" free_energy=-133.85485966 pbc="T T T" +C 11.59286700 9.76243420 12.00180480 -0.46436712 -0.63330979 -3.15837719 +C 11.48352040 8.28724360 11.41793000 -0.67389348 1.08509144 2.00888958 +C 9.25952880 9.82883580 12.16613580 -2.42672184 -1.41445446 0.86200360 +C 9.13132140 8.39944880 11.67290460 -0.21935182 -0.27644401 -0.85817507 +C 9.32903420 12.12983020 7.78672440 0.08171140 0.56967090 0.71175610 +C 10.20064800 12.57689140 8.93987940 -0.70493724 0.99850634 1.62974430 +H 12.42729060 10.33679720 11.49273820 -0.81587852 -0.45049827 0.40499459 +H 11.75674280 9.73489480 13.04628580 0.03245357 0.03951673 1.61016432 +H 9.22398860 9.82271200 13.26847640 0.26979890 -0.04926901 0.43107965 +H 8.38021980 10.40548160 11.87135460 -0.40078691 0.15744726 -0.26515218 +H 11.35552080 8.32486100 10.35595680 0.15423602 0.08821322 -1.13310702 +H 12.34416600 7.69060240 11.73404420 0.08575910 -0.16168828 -0.09571663 +H 8.29716060 7.89827700 12.18210340 -0.09307537 -0.09235231 -0.06925149 +H 8.97924600 8.36085500 10.54798820 -0.06371313 0.20890355 0.73951118 +H 9.64155420 12.58043940 6.86586620 0.01217773 0.65796577 -0.80614110 +H 8.26631840 12.37736700 7.98197860 0.18719664 -0.32437736 -0.24623115 +H 9.99844500 12.04261200 9.91556860 -0.08774677 0.33077700 -0.91778941 +H 11.25326720 12.42221120 8.76032840 0.61914306 -0.03388533 -0.33879530 +H 10.03680860 13.70028780 9.14459620 0.16560467 -1.36801218 -0.42425825 +N 9.42657900 10.68344620 7.47984640 0.64381521 -1.79146907 3.40139427 +O 10.29748740 7.64402660 11.98312920 0.93600197 0.07416028 0.12199952 +O 10.33173460 10.44446360 11.65710740 3.68059759 1.46475705 -0.56455278 +O 9.02205920 10.25792020 6.42196220 -0.46562416 -0.17608565 -1.58511595 +O 9.86416460 9.93389560 8.42920900 -0.45239949 1.09683620 -1.45887359 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=1.0 energy=-133.67626464 stress="0.00037164367665200673 -0.0002899373040208577 8.46989640456998e-06 -0.0002899373040208577 -7.131368571771385e-05 -0.00017334367284758224 8.46989640456998e-06 -0.00017334367284758224 0.0010051957749800664" free_energy=-133.67626464 pbc="T T T" +C 11.53168360 9.58664540 11.95853280 1.00723479 2.25442027 -0.89808342 +C 11.42138180 8.17231340 11.52179280 1.81100153 -0.54846109 -1.85892480 +C 9.19192740 9.71743360 12.12529420 0.30753082 1.53246039 -0.95440057 +C 9.07991800 8.34207640 11.63824600 1.48210883 -1.95467872 -1.54969507 +C 10.50387040 11.11392360 8.42760480 2.24746909 -2.71822175 -2.21742874 +C 10.50608800 12.39334280 9.08289420 -1.98610961 2.37971273 -1.01244695 +H 12.42065100 10.13572800 11.49344460 -0.86869648 -0.72105777 0.20086058 +H 11.70034800 9.70399220 13.03791620 -0.41238260 -0.11304603 0.32860601 +H 9.19420220 9.84202340 13.22053300 0.14036303 -0.21326985 0.04896673 +H 8.39474820 10.30539120 11.69477160 -0.88170361 0.34831425 0.06643318 +H 11.40880440 8.14931440 10.35254020 0.31711166 0.00546454 1.25056571 +H 12.26859140 7.53728460 11.91735880 -0.34903748 0.58887037 -0.51526505 +H 8.27032820 7.81499700 12.10093120 -0.75020890 -0.54064731 0.29633234 +H 9.02229800 8.23185720 10.48354640 -0.28331068 0.60267684 1.37738152 +H 10.63263580 10.27073560 9.12979620 0.07457773 0.09403221 -0.11959325 +H 11.37809400 11.02132740 7.61597440 -1.59074614 0.05729129 1.51632408 +H 10.46193120 13.21800840 8.33776920 -0.11845402 -0.19376732 0.21504503 +H 9.65933900 12.53095980 9.74904620 -0.38738552 -0.05287334 0.23221159 +H 11.35737220 12.58197460 9.65082960 1.91422462 -0.05456707 1.13009979 +N 9.28386820 10.70236380 7.64263600 -2.10281778 1.80677011 -0.08680583 +O 10.29014520 7.57383180 11.98608500 -2.47946374 -0.63084930 1.06238738 +O 10.34763460 10.33859800 11.50823240 0.97168049 -0.64292950 1.19441345 +O 9.22065340 9.56789360 7.17588880 0.48900057 -0.43110607 0.00283402 +O 8.33518700 11.54945300 7.52615880 1.44801337 -0.85453787 0.29018228 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=1.0 energy=-133.76696399 stress="0.0009678526885667062 1.3999392893899854e-06 0.00017936787759173875 1.3999392893899854e-06 0.0006841367835293282 0.0001477934997464669 0.00017936787759173875 0.0001477934997464669 0.00030025760815296" free_energy=-133.76696399 pbc="T T T" +C 11.40797300 10.15304620 11.45704780 -0.58007010 -2.61632134 0.45809761 +C 11.40930500 8.58686740 11.14758620 -1.20969507 2.45741953 -0.55874220 +C 9.10597060 9.98702080 11.98084620 0.17649352 2.45462418 -1.38177254 +C 9.11744860 8.56186180 11.68609360 0.38259734 -1.59729130 -1.66944058 +C 9.30653000 11.56199920 7.57045120 1.70285891 1.91950409 2.03903835 +C 8.33623000 11.95450860 8.66656960 -0.11291739 3.02399232 0.45748658 +H 12.09964360 10.59107540 10.81151020 1.34330609 1.15814719 -1.19895361 +H 11.70264140 10.27492540 12.50400800 0.09460531 0.20150928 0.42877018 +H 9.32420860 10.22645280 13.00594180 0.02053498 -0.06196134 1.06830595 +H 8.13299880 10.46461420 11.69349400 0.51761017 -0.27001968 0.14679374 +H 11.13912220 8.46953580 10.07879540 0.43947479 -0.05396093 -0.09319456 +H 12.34539800 8.15028880 11.40783460 1.00460139 -0.52469705 0.14106731 +H 8.37505140 8.05928980 12.30329200 -0.03337205 -0.44063372 0.36024410 +H 8.84263200 8.34677500 10.59450680 0.15687765 0.40675587 0.89723853 +H 10.13999940 12.35793140 7.51060180 -1.08566661 -1.22983896 -0.17350645 +H 8.85673380 11.40312940 6.63297040 -0.72151931 -0.32900392 -1.45269464 +H 7.54485740 11.25818400 8.77097160 -0.90728219 -1.03359335 0.20002613 +H 8.86611660 12.09469480 9.66163780 -0.44262663 -0.24217253 -1.00788474 +H 7.80691620 12.98630860 8.42070060 1.09707644 -1.75534084 0.26181025 +N 9.97722160 10.29805640 7.97708820 2.72434149 -0.45089217 -0.52561612 +O 10.41796160 7.97921640 11.91728780 -1.13479557 -0.82922728 1.15578451 +O 10.14387780 10.71301920 11.19660180 -1.18128886 -0.30001902 0.26021029 +O 11.28522100 10.36515360 8.02465480 -3.24815467 -0.71638854 0.17843060 +O 9.26588700 9.28834000 8.16213800 0.99701038 0.82940951 0.00850131 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=1.0 energy=-133.65442062 stress="0.000748496036224273 -0.00034933460689279836 0.00024919101603208214 -0.00034933460689279836 0.0003047946110686376 0.00015335865397743295 0.00024919101603208214 0.00015335865397743295 0.00012972361929499454" free_energy=-133.65442062 pbc="T T T" +C 11.57874100 10.02022560 11.54804400 -1.90558564 -1.45425899 0.41465764 +C 11.41998640 8.52060340 11.09785240 1.39349673 0.55760074 0.00063842 +C 9.27223200 9.99687060 12.17231520 -0.75380467 -1.18678167 -3.70048101 +C 9.20857100 8.50886280 11.70214300 -0.95068705 -0.36510249 1.48400466 +C 9.10744820 11.63920340 7.81110720 -3.27326914 2.02270912 -1.66422384 +C 8.31259460 12.04688660 9.03440700 -0.28710157 0.06557324 0.85437191 +H 12.28602580 10.54782980 10.94034940 0.38338669 0.47728795 -0.66823310 +H 11.92842700 10.03282320 12.60915520 -0.31001945 0.13227200 -0.23335268 +H 9.45536080 10.01178700 13.17807600 0.65303064 0.32384124 3.14644711 +H 8.34446140 10.54179780 11.91019660 -0.06688285 -0.35651149 0.31619161 +H 11.19667300 8.45933160 9.99777580 0.08912865 0.10863717 0.53508988 +H 12.38192200 8.01205680 11.32925800 -0.18141280 0.10554282 -0.36253611 +H 8.42208180 7.92321540 12.26985800 0.70759887 0.51908908 -0.20926038 +H 8.92730260 8.45035920 10.66791180 -0.27328414 0.18794505 -1.10588735 +H 9.81588320 12.38749660 7.50657860 0.46224852 0.48819359 -0.12116695 +H 8.32467900 11.49704200 6.95656020 1.41234377 -0.14085626 1.00376757 +H 7.59930320 11.24484880 9.35266720 0.38688940 0.47008411 -0.29353646 +H 9.04107040 12.19630200 9.84027560 -0.13977849 0.07743573 0.32260468 +H 7.75755040 12.99616800 8.87878940 0.21917733 -0.40608451 -0.11853144 +N 9.79515140 10.44692360 8.03471000 5.99571686 -0.64157478 -0.75882910 +O 10.45683900 7.80876560 11.86110580 -0.57633512 0.80457083 0.14556990 +O 10.25562140 10.67553820 11.40625240 1.76691483 0.16561724 0.18681034 +O 11.09833160 10.45412480 8.00536120 -1.85038673 1.04872315 0.11569298 +O 9.23391280 9.40970600 8.17301140 -2.90138464 -3.00395285 0.71019170 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=1.0 energy=-133.76176215 stress="0.00010429716538777247 0.00022968115701017724 5.4635599386222175e-05 0.00022968115701017724 -5.0000024316919554e-05 9.298878042896979e-05 5.4635599386222175e-05 9.298878042896979e-05 0.0007753551099626681" free_energy=-133.76176215 pbc="T T T" +C 11.41457620 9.87487640 11.45264000 0.79617202 0.86511673 -2.11212535 +C 11.42242180 8.42632160 11.08357260 -0.96385876 -1.09534846 -0.16942854 +C 9.17859680 9.66904980 12.17388340 0.54914326 1.88394094 -1.43012711 +C 9.16212840 8.23003420 11.87362860 2.37432328 0.26748747 -3.30676685 +C 8.67437440 10.99512280 8.54771360 0.79923011 2.17020900 -2.29470146 +C 8.64220000 12.44773060 9.13736160 2.11250997 -1.73533031 -0.42163896 +H 12.03135140 10.39468680 10.69417000 0.21384634 0.07718858 0.16705218 +H 11.85139280 10.09634440 12.42702080 -0.06509212 -0.16712938 0.59302764 +H 9.50976600 9.88404160 13.16962260 0.29514555 0.01733219 1.03881311 +H 8.20294060 10.10629740 12.03155700 -0.59326804 0.48342184 -0.19663467 +H 11.14295720 8.19679220 9.98897640 0.11954639 0.62173113 1.15011017 +H 12.41333800 7.99027180 11.23880780 0.14264080 -0.17058023 0.21899497 +H 8.57691920 7.66467280 12.50057580 -1.56370474 -1.36231412 1.91725159 +H 8.82088860 8.00484200 10.80824080 0.00426535 0.45284518 0.71455694 +H 8.16823780 10.93028360 7.55255940 -0.33867340 -0.01129250 0.69228018 +H 8.36283980 10.22942700 9.20270000 -0.50688871 -0.97464967 0.89187980 +H 9.34210920 12.43583880 10.01232180 -0.46706985 0.24323124 -0.52070994 +H 8.95825300 13.22018800 8.40216980 -0.28913675 -0.43139374 0.34936650 +H 7.65379080 12.56065180 9.47873260 -1.58242911 0.63600625 0.51840095 +N 10.08180360 10.57468280 8.09565880 -0.10040722 2.12190770 2.14603376 +O 10.50371700 7.72732700 11.97758100 0.54875401 -0.52589646 -0.09190564 +O 10.13762640 10.45898960 11.26168560 -1.83621575 -1.37721644 1.55037992 +O 10.27968760 9.42096400 7.82615640 -0.10335366 -2.68343644 -1.00737618 +O 10.97269580 11.42155100 8.20313600 0.45452104 0.69416950 -0.39673299 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=1.0 energy=-134.01757359 stress="0.0007653505076036622 -0.00016036861770689497 -5.553925131897669e-05 -0.00016036861770689497 0.0005317679330351143 3.153913204323797e-05 -5.553925131897669e-05 3.153913204323797e-05 0.0008292954863718857" free_energy=-134.01757359 pbc="T T T" +C 11.06502440 10.25824680 11.18998920 -0.12192346 -0.82508616 2.90471642 +C 11.36795160 8.75966520 11.13195800 -1.19894432 0.04880512 1.88247659 +C 8.81816740 9.84453080 11.75615440 -0.76027949 0.85788817 1.26084077 +C 9.06568520 8.36129040 11.78361380 0.59817609 -0.78253259 -1.39427473 +C 9.21333340 10.84439180 7.61553440 -1.51545999 0.56796980 0.56064036 +C 9.04432860 12.34847780 7.54768580 1.72075761 1.03898849 -0.95632069 +H 11.65296160 10.79299580 10.51953240 1.22015593 1.07865718 -1.54451655 +H 11.28435020 10.66139200 12.23253900 0.07187513 -0.43231693 -0.60215751 +H 8.93716040 10.23265920 12.81577540 -0.03188885 -0.14665904 -0.56851691 +H 7.74843840 10.08025640 11.45684060 1.02776941 -0.15934944 -0.00863087 +H 11.15949060 8.42280300 10.13568820 0.15839289 -0.55447447 -1.00273272 +H 12.37528600 8.49815460 11.51849260 -0.33141449 0.16855716 -0.40486191 +H 8.46686600 7.82858960 12.52610920 -0.15320441 0.11924024 0.29620425 +H 8.81546760 7.90801160 10.78617880 -0.07721274 0.24552738 0.21369518 +H 8.80060980 10.31812380 6.74354400 0.23467800 -0.04398057 -0.02309907 +H 8.67106540 10.46745520 8.50423580 0.24453660 -0.17971427 -0.10448675 +H 9.47720840 12.83992260 8.48304900 -0.65835359 -0.46124202 -1.05871003 +H 9.67338260 12.72073860 6.63021600 -1.06509581 -0.29683286 1.50084185 +H 7.98537440 12.62775680 7.37467920 0.35852921 -0.12325920 0.21084003 +N 10.59624200 10.41595160 7.79448340 1.56196588 -2.86152373 -0.41211249 +O 10.43575040 8.03478820 12.05586000 0.73227374 0.70206027 -0.28005763 +O 9.72103100 10.56878820 10.91492280 -1.12092272 -0.32207138 -0.77135752 +O 10.82724040 9.16913660 7.73617580 -1.04947161 0.69413996 0.04211902 +O 11.52552640 11.19060880 7.96197520 0.15506101 1.66720888 0.25946090 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=1.0 energy=-133.69892597 stress="0.0004232432000295982 -0.00016714175985559356 1.0351630266405148e-05 -0.00016714175985559356 8.446571884966556e-05 5.105563203085281e-05 1.0351630266405148e-05 5.105563203085281e-05 0.00031234126968481603" free_energy=-133.69892597 pbc="T T T" +C 11.44935080 9.99799280 11.53099600 2.26168885 0.51815972 -1.17683502 +C 11.39064260 8.53159740 11.21907720 1.87680657 -0.92096426 -0.96436222 +C 9.21870420 9.98666920 11.96620220 -1.25102772 0.16638200 2.26674650 +C 9.14693600 8.51563900 11.68376260 -0.93468305 -0.34827299 -1.52656714 +C 8.62762120 11.19546320 8.40231260 1.69399195 -1.30589064 1.82378826 +C 9.00253920 12.61437920 8.82370280 -4.48107272 -2.29097288 2.00605498 +H 12.25978420 10.51459160 10.88799540 -1.07380383 -0.69361900 0.67267418 +H 11.77727500 10.11547380 12.56765040 -0.26446774 0.31745893 0.60131126 +H 9.36700240 10.11064900 13.09750900 0.18294480 0.04733386 -0.87414939 +H 8.23945980 10.47211420 11.78139180 0.25398116 -0.00814132 -0.32471297 +H 11.19223560 8.39988800 10.12350640 0.31895669 0.03342669 0.21157289 +H 12.39237100 8.02052100 11.49446320 -1.32523255 0.62508843 -0.40259604 +H 8.40539220 7.98708560 12.29617580 -0.17266185 0.15218229 0.03535311 +H 8.85823620 8.41142520 10.57780300 0.16413999 -0.13397819 0.80324396 +H 7.99448840 11.07138680 7.55148520 -0.72989453 0.07708035 -0.72208312 +H 8.27667160 10.53366680 9.26632400 0.12483576 0.90827823 -0.99417697 +H 9.69883580 12.58139120 9.60690080 1.09904901 0.07164641 1.28235710 +H 9.30802820 13.15578280 8.04081800 1.37703623 2.26262061 -3.09954573 +H 7.99332740 13.06435420 9.20397100 1.55490829 -0.44035747 -0.39818416 +N 9.94130980 10.34075300 7.95608060 -1.22524688 4.58025333 0.73539203 +O 10.36992040 7.87387940 11.91259060 0.13041760 -0.59829804 0.90146496 +O 10.22661900 10.61564740 11.23593440 -0.19221876 0.83202930 -0.24069247 +O 9.75673840 9.17541980 7.78492620 0.35195226 -2.83723299 -0.49454952 +O 10.96131040 11.03733520 7.80918240 0.25960046 -1.01421237 -0.12150450 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=1.0 energy=-133.88118722 stress="-0.00044972971808826935 0.00022865640107585323 -0.00018618816185886515 0.00022865640107585323 0.00012585618051230523 0.00026429969361839786 -0.00018618816185886515 0.00026429969361839786 0.0006437590566544361" free_energy=-133.88118722 pbc="T T T" +C 11.24882740 10.02294840 11.36085300 1.40663710 -0.14385193 -1.98443546 +C 11.41583400 8.53096480 11.59359840 -0.81441238 0.84628248 0.24062610 +C 9.01673060 9.88536280 12.00546660 0.69940478 1.18479818 1.54398534 +C 9.17388560 8.42760320 12.34285940 -0.43233523 -0.68750269 -4.15420331 +C 8.86806500 10.51606580 7.95193640 0.86619329 -1.75293255 2.40103052 +C 9.21599040 9.05631900 7.77282740 0.84280370 -0.18176453 -0.27210938 +H 11.84754780 10.36897820 10.46235460 -0.14163950 -0.36037983 0.85320185 +H 11.60949700 10.55629780 12.24595500 -0.38339326 0.46133866 0.34008353 +H 9.25354400 10.47445640 12.96257060 0.03413042 -0.35378834 -0.87593825 +H 8.00254520 10.17527220 11.77538120 -0.57496744 -0.00525446 -0.61298851 +H 11.20779020 7.99025460 10.68806920 -0.14894712 -0.52819069 -0.99423354 +H 12.38379020 8.25741300 11.96261900 0.91885972 -0.09118846 0.25388149 +H 8.57207900 8.09263920 13.14519620 -0.74432973 -0.31118732 1.20821036 +H 8.81237020 7.82017240 11.34891840 0.52445251 0.89800398 1.72989892 +H 8.34105340 10.70491820 8.90458900 0.05726404 -0.16656165 -0.09305437 +H 8.28376560 10.90581240 7.20755560 -1.51733582 1.16076449 -2.21004242 +H 9.80399080 8.84414220 6.83168240 -0.37881314 0.32952477 0.82384812 +H 9.78642460 8.71770960 8.65820060 -0.04366674 -0.04323646 -0.35623270 +H 8.30949700 8.46854400 7.71562880 -0.55398782 -0.27712750 0.00835205 +N 10.06547060 11.37044080 8.04543320 -1.28817065 1.73038197 -0.98898511 +O 10.50065560 8.12272780 12.59409100 0.68645762 -0.79820513 1.36058600 +O 9.92003600 10.30035400 10.94725780 -1.01669906 -0.09433828 1.10852585 +O 9.83636240 12.59086940 7.99759960 -0.14639712 0.41170083 0.34376382 +O 11.16921600 10.88772340 8.03118600 2.14889181 -1.22728554 0.32622911 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=1.0 energy=-133.81779678 stress="0.0008831268048921465 0.00033097685555742197 -5.508430771879105e-05 0.00033097685555742197 0.0006755290621202405 8.99230385274637e-05 -5.508430771879105e-05 8.99230385274637e-05 0.0004796664799766376" free_energy=-133.81779678 pbc="T T T" +C 11.47506980 9.70679420 12.25145680 -0.15981811 0.92525172 -0.62329787 +C 11.26532320 8.24565480 12.00723980 0.84477100 -1.39234823 -0.99251575 +C 9.17318800 10.06987060 11.67921060 1.99968303 -0.41600979 0.16807092 +C 9.04419180 8.56210060 11.50812140 -2.11841672 1.97404981 -2.79696635 +C 10.23951080 10.21903920 7.59922260 2.20482185 -0.96528093 2.36759903 +C 11.66054760 10.74479860 8.08794800 -1.16764643 -2.93856423 0.92713446 +H 12.50244820 9.98390560 11.95709860 -0.10464486 0.08525163 0.07769443 +H 11.31935900 9.97078620 13.32081820 -0.06252974 -0.05212577 -0.19593154 +H 8.96329580 10.29032980 12.71362720 -0.23296395 0.52963460 0.81780270 +H 8.57291760 10.63982980 11.00698560 -0.71767192 0.43997864 -0.61343713 +H 11.49246580 7.96725860 10.90468300 0.07289302 0.50621570 1.12598293 +H 11.93925000 7.60565840 12.66861880 -0.80126142 0.60340313 -0.56567897 +H 7.99722880 8.26535980 11.71168440 0.21571789 -0.13284509 0.30608687 +H 9.18122260 8.37892760 10.41862680 0.02161789 -0.15772816 -0.23661453 +H 10.01858300 9.22311500 8.08395320 0.12144989 0.83634814 -0.47215558 +H 10.19791180 10.09655640 6.54433180 -0.17064424 0.10430438 -1.27053819 +H 11.86633300 11.67834820 7.66430580 0.57085006 1.53285629 -0.76895543 +H 11.65088940 10.79841520 9.21053420 -0.10184710 0.11046169 -0.76279177 +H 12.40240640 9.93818920 7.81820540 -0.42094477 0.83444163 -0.00286114 +N 9.18553220 11.11437060 8.03343000 -2.88695527 1.13928459 0.33983613 +O 9.92031120 7.85975780 12.22181900 1.55302004 -1.94924759 2.63366730 +O 10.57909900 10.50103140 11.39559080 -0.52747522 -0.95344569 0.86219682 +O 8.08181520 10.56214820 8.39583600 1.84335307 0.95480049 -0.43935519 +O 9.35064940 12.36345060 7.97242420 0.02464201 -1.61868693 0.11502783 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=1.0 energy=-146.16254951 stress="0.0009147802876240797 0.00017167019942075044 -0.00047427640007665256 0.00017167019942075044 0.0005677401031765199 0.00029138213848539017 -0.00047427640007665256 0.00029138213848539017 -0.00017618780996757385" free_energy=-146.16254951 pbc="T T T" +C 11.39648040 11.17087220 8.52099920 1.28720161 -1.65341779 -2.32070211 +C 11.46700300 9.66660980 8.05467620 -0.46420743 -0.06335510 2.56769356 +C 9.00209480 11.09666400 8.39563860 4.28570187 -2.58203751 1.65888967 +C 9.05527000 9.60086860 8.01286700 1.34092926 -0.09083861 0.14935512 +C 9.66562080 9.95163680 13.08382760 -1.03778657 0.71496125 2.01629029 +C 9.60804760 8.97383200 11.91851420 1.54767267 -1.58788968 4.17031953 +C 10.28925800 11.30494580 12.80349500 2.60449062 -1.07876325 -2.12579966 +H 12.29922940 11.69813020 8.06328960 -0.91696392 -0.25339733 0.67668943 +H 11.37077720 11.22006880 9.58112800 0.32819155 0.03174207 1.56378150 +H 8.97001920 11.15181360 9.48746680 -0.29102617 0.15125627 0.44313935 +H 8.20108120 11.54879940 7.97554280 -2.51230822 1.85796052 -1.60832120 +H 11.50774900 9.55044580 6.99635520 0.12566150 0.17813461 -1.34623227 +H 12.29690680 9.10917360 8.52895440 0.14114178 0.35179687 -0.17804466 +H 8.21717620 9.05042760 8.48501380 0.19677965 0.03270474 -0.43953924 +H 9.08988900 9.56140840 6.88222180 -0.20265428 -0.38978836 0.77706668 +H 8.59231560 10.19421460 13.45641160 1.22333710 -0.70678372 -0.29903077 +H 10.25816840 9.53863520 13.95795740 -0.75769329 -0.09455552 -0.60776254 +H 10.61333500 8.77676640 11.61280280 1.06009366 -0.22851905 -0.48847755 +H 9.15512480 9.41338700 11.15939000 -2.32580812 2.01562223 -3.85668410 +H 11.39533480 11.11898920 12.41187360 -1.67469539 0.41924588 0.73004639 +H 9.81516420 11.79490780 11.95682240 -0.37028460 0.39113733 -0.23918956 +H 10.37014420 11.98422900 13.62799960 -0.13943834 0.40176247 0.77602059 +H 8.01050120 7.78521260 12.58814820 1.11789217 0.09924480 -0.54993745 +H 9.50693020 7.18204020 12.94895200 -0.34372653 0.46329485 -0.68989132 +N 8.98746680 7.68631900 12.19066420 -0.92345368 -0.83238687 1.18653159 +O 10.30742680 8.93162500 8.55985720 -1.36876234 1.51736518 -1.04428555 +O 10.25249420 11.75220620 7.99294640 -1.93028456 0.93550370 -0.92192570 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=1.0 energy=-146.57101814 stress="-0.00015268399053148886 3.094160740858066e-05 -0.00041549784921190633 3.094160740858066e-05 0.0005300175954233971 0.0002547975826760984 -0.00041549784921190633 0.0002547975826760984 0.000101612093127854" free_energy=-146.57101814 pbc="T T T" +C 11.41765520 11.24076060 7.97013060 -0.39001511 1.79425052 2.35534835 +C 11.46336200 9.79292620 8.28106260 -1.79950405 -1.00864742 -0.76809078 +C 9.01830160 11.24339900 7.82468440 2.88122591 -2.24479767 -0.41831244 +C 9.07499820 9.69822540 8.11915480 1.00742796 1.54136803 -3.33983242 +C 9.34581620 8.61647500 12.74602960 -0.82072554 0.05089019 -2.51885813 +C 9.99554500 10.00592760 12.78917060 -0.57819613 -0.43143246 -1.33645961 +C 9.67930340 7.72778560 13.91733520 -1.29035108 0.54015127 0.85005844 +H 12.29414180 11.61111960 7.44763260 0.49854188 -0.00134900 -0.24108875 +H 11.30464920 11.87332260 8.96092900 0.56282690 -1.07536970 -1.08525742 +H 8.92953000 11.77593120 8.74935660 -0.21508802 0.69062290 0.88260576 +H 8.29593700 11.48655400 7.09813580 -1.17995220 0.47222057 -0.91612236 +H 11.62662320 9.18819280 7.33969300 -0.39351668 0.28777836 0.55514444 +H 12.22604200 9.52649540 8.96824440 0.81353920 -0.26973423 1.01814112 +H 8.20798340 9.42643780 8.59758580 -2.30582842 -0.96218514 1.53650971 +H 9.11129060 9.11800740 7.11171720 0.04319183 0.74536506 1.09218573 +H 8.22782840 8.79699600 12.57118700 0.90781097 -0.39877363 0.60469787 +H 9.64177460 8.12136000 11.75478760 -0.07925800 0.39394838 0.96281467 +H 11.04589600 9.90283400 12.86131120 1.61481581 -0.29981009 0.14695759 +H 9.69577420 10.47210360 13.68219580 -0.56227553 0.98466208 1.53342008 +H 10.74087260 7.55337580 14.02334700 0.62584129 0.13625756 0.15389869 +H 9.25207880 8.21632980 14.84040680 0.60023991 -0.44548573 -0.36080219 +H 9.20896040 6.74349200 13.85372540 -0.17878314 -0.18811494 -0.13276254 +H 8.78375840 11.16246600 11.60921920 -0.86174502 0.42372452 0.33896301 +H 9.87301880 10.42326940 10.80296980 0.60884642 -0.52851605 -0.83677600 +N 9.76444120 10.93531120 11.66294680 0.02457898 -0.21615387 0.62894184 +O 10.15750100 9.40522860 8.92452620 2.28676836 -0.35690231 0.20304203 +O 10.31551080 11.57572920 7.19228780 -1.82041649 0.36603282 -0.90836671 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=1.0 energy=-146.78185706 stress="0.00031282232775918436 -0.00016755741315583177 -0.00011458586251766133 -0.00016755741315583177 0.0006782523511405366 -6.040134947898498e-05 -0.00011458586251766133 -6.040134947898498e-05 0.0008056864038843925" free_energy=-146.78185706 pbc="T T T" +C 11.37837780 11.15011100 8.52266160 2.19262941 -0.84099744 -2.16830366 +C 11.52366540 9.60188860 8.43371960 1.95256977 1.59057722 1.93580768 +C 9.05080800 10.96536740 8.37750980 1.59521548 -1.33255771 0.88427986 +C 9.18299120 9.40135280 8.35895860 1.15437327 1.99103768 -1.39736904 +C 10.18716080 9.88999900 12.60824660 1.02744691 -1.87803759 1.20699399 +C 8.89801460 9.23036140 12.12222360 -0.63914441 0.33951250 0.83299253 +C 10.03713400 11.31032340 13.09383520 -0.84277424 -0.54283388 -0.20940306 +H 12.31544140 11.56663740 7.97829300 -1.34010840 -0.08843078 0.83565574 +H 11.36460720 11.45782200 9.57502940 -0.21529073 0.22986443 0.17769757 +H 8.94313960 11.29809360 9.44848660 0.16351071 -0.04551268 -0.53804018 +H 8.20896440 11.28340860 7.82587820 -1.14455255 0.54109424 -0.89114311 +H 11.72514400 9.25155160 7.43168640 -0.07084466 -0.15271341 -0.88973160 +H 12.39572560 9.28015440 9.10575260 -0.72177280 0.31847211 -0.79601604 +H 8.33448700 8.99294040 8.85549740 -0.61942473 -0.89227195 0.69335937 +H 9.24205080 9.07336340 7.27902340 -0.19367080 0.06543697 0.66325280 +H 10.59212420 9.20739460 13.45429200 -0.38635323 0.89736934 -0.85228404 +H 10.96827160 9.83084960 11.84183560 0.06988050 0.01118221 -0.36158420 +H 8.48529660 9.91653700 11.34580800 -0.24184355 -0.44200132 0.19563740 +H 8.21548380 9.22847200 13.02288200 0.09167200 0.11694784 -0.80987140 +H 9.71835800 11.92469060 12.25179640 -0.39253101 0.39604208 -0.12638917 +H 9.30216520 11.35061420 13.91763340 0.11632726 0.28702326 -0.13988936 +H 10.98125500 11.70100120 13.40352020 0.87146635 0.41238961 0.56120857 +H 9.34130140 7.19682800 12.34105300 -0.52102392 1.00692783 -1.01570072 +H 9.70109840 7.90557900 10.83589540 -1.07947571 -0.45368395 0.97557479 +N 8.94400660 7.85356260 11.59640720 1.94772420 -0.12142690 -0.27629180 +O 10.41172660 9.05683720 9.01911940 -2.15404173 -1.76769757 0.79616648 +O 10.23718240 11.53295560 7.76321080 -0.61996339 0.35428787 0.71339060 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=1.0 energy=-146.71883972 stress="0.00038241177161483646 -1.5546844009970966e-05 0.0001531375922072124 -1.5546844009970966e-05 0.00041663135720123977 0.0002315496214236108 0.0001531375922072124 0.0002315496214236108 0.0003011590381084657" free_energy=-146.71883972 pbc="T T T" +C 11.41976700 11.08476620 8.54860900 -2.66932063 -0.75622769 -0.45911649 +C 11.39586940 9.62507680 8.17037320 0.64924113 -1.66388839 1.65299524 +C 9.08457340 11.12491760 8.39514020 -1.27671600 0.13283314 -0.12153610 +C 9.08396000 9.65927580 8.04143000 -1.47048354 -1.39795539 0.34735642 +C 10.28091820 9.87167440 12.27080120 1.32395815 1.53887815 0.15349286 +C 9.08831940 9.06903120 12.68715880 -2.38011503 2.81661416 -1.10721575 +C 11.27384880 10.13696120 13.44972360 -0.81870864 1.70119657 -0.19919975 +H 12.23683200 11.58381220 8.16988120 2.21056219 1.13701360 -0.97819001 +H 11.39417540 11.18946440 9.62615080 -0.23686511 0.18365365 0.66568767 +H 8.91219820 11.26003560 9.48803300 0.52128245 -0.07159103 -0.03557853 +H 8.18048160 11.59801320 7.95014620 0.46898682 0.04827946 -0.24712223 +H 11.50896980 9.46203700 7.10411460 -0.00717240 0.08102058 -0.68902564 +H 12.21631240 9.02486920 8.69659780 -0.64587304 0.83105935 -0.53498780 +H 8.15370000 9.09729580 8.38267620 0.66770125 0.79892067 -0.00037232 +H 9.09344760 9.47139300 6.95845260 0.14015018 0.39155823 -0.41655135 +H 10.84685680 9.34339460 11.48055380 -0.17840925 0.08240440 -0.08021387 +H 10.01386680 10.90656780 11.87070640 -0.03824038 -1.09596613 0.12995483 +H 8.51940680 9.66041100 13.46292180 0.25738627 -0.51768911 -0.45588434 +H 9.40191420 8.20573180 13.13097700 0.87700594 -2.75684651 1.39410491 +H 10.78077720 10.78422960 14.26548360 0.58236657 -0.95614210 -0.87240767 +H 11.64828480 9.21945820 13.85962960 0.19773995 -0.75664170 0.54794763 +H 12.15389260 10.71513180 13.08427760 -0.33499424 -0.19637844 0.13184318 +H 8.70478020 8.33657200 10.86515500 0.69376890 -0.65053430 -1.36372829 +H 7.74332200 9.57964200 11.21424840 -0.03287104 -0.05761672 -0.06335055 +N 8.12849580 8.70391680 11.58363920 -0.11679239 0.85558380 1.78234851 +O 10.17204160 8.95943180 8.62686180 0.93973049 0.66928230 -0.19897732 +O 10.25828100 11.76323360 7.91019880 0.67668140 -0.39082057 1.01772674 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=1.0 energy=-146.79985589 stress="0.0007164767823330356 1.0576836398685266e-05 -0.00014621996536375874 1.0576836398685266e-05 0.0005199560330521083 0.00019382164610849377 -0.00014621996536375874 0.00019382164610849377 0.0007992786646459597" free_energy=-146.79985589 pbc="T T T" +C 11.35581620 11.12385760 7.99624560 0.40656621 0.89654631 -2.28191513 +C 11.38502640 9.66198560 7.83349660 0.40804316 -2.50014942 0.68261764 +C 9.02426840 11.10836880 8.30320180 0.29679807 1.17263723 -0.65723116 +C 9.03335860 9.62229200 8.14053100 0.17455793 -1.99606014 0.36666628 +C 9.80158720 10.15715120 12.32341980 1.13620899 -0.41472565 0.62074408 +C 9.50037200 8.83586180 13.00888480 -1.18853133 -1.41481251 -0.50806783 +C 11.22848280 10.19836400 11.77569980 1.16714297 -2.11656091 0.12775440 +H 12.12931700 11.56923680 7.34520480 0.10999615 0.04727250 0.14867812 +H 11.55363100 11.40557360 8.99689820 0.15608438 0.41308658 1.57395186 +H 9.14774620 11.44949140 9.37845960 -0.26882302 -0.40817610 -0.78331623 +H 8.08674340 11.50144020 7.84380160 0.40104815 0.11020529 0.38488964 +H 11.34236360 9.28959760 6.78034580 -0.20721133 0.47105628 0.16055684 +H 12.32341720 9.18102380 8.25864340 -0.69743214 0.65397069 -0.22004104 +H 8.26500460 9.10275140 8.80974040 0.56998790 0.64735180 -0.84951234 +H 8.91677260 9.27838380 7.05291420 -0.25135827 0.62257221 0.98999230 +H 9.10112200 10.28265420 11.52115940 -0.72926982 0.44036469 -0.62166311 +H 9.71231260 10.95318100 13.08532220 -0.30506456 0.10611344 -0.24168858 +H 10.17570140 8.65523620 13.83144920 0.75756440 -0.06532150 0.38400325 +H 9.58449340 7.93898660 12.31425740 0.26318967 0.94135715 0.36464313 +H 11.98797340 9.97604740 12.58418580 -0.65344144 0.21155538 -0.32719279 +H 11.44863840 9.36522580 10.99796760 -0.58985044 1.32063454 0.82353486 +H 11.51485900 11.16233480 11.39169500 0.04426914 0.62233188 -0.51719317 +H 7.39314260 8.79758220 12.91290920 0.81003062 -0.24023716 0.46049016 +H 8.00034060 9.45962260 14.25961380 0.00722505 -0.06675156 0.18710042 +N 8.15667480 8.66618240 13.62592480 -0.70208697 0.68246685 -0.70166603 +O 10.29950360 9.05444540 8.59694340 -0.06032682 0.46039246 -0.48205696 +O 10.13546400 11.69998100 7.51377840 -1.05531663 -0.59712033 0.91592137 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=1.0 energy=-146.42331258 stress="3.981415604987962e-05 0.00020887138512413377 0.00015000901703333608 0.00020887138512413377 0.00036427030729519936 1.356234370037813e-05 0.00015000901703333608 1.356234370037813e-05 9.842468548895705e-05" free_energy=-146.42331258 pbc="T T T" +C 11.47897960 11.15569020 8.51334180 1.26001576 -1.12769709 -1.33884760 +C 11.52939960 9.65343780 8.08815360 -3.60770705 2.88810931 -2.00684279 +C 9.15241560 11.16044600 8.13890500 -1.18440911 2.28079335 0.15954462 +C 9.13652580 9.75474460 7.70242780 2.77364261 -0.25687509 -0.11341979 +C 8.80805100 9.28952500 12.72974120 -0.57319084 0.69068596 -2.09064229 +C 10.30974000 9.50313500 12.60189680 0.51980124 1.64587098 1.15866177 +C 8.21916300 8.63573980 11.42417620 4.80442820 1.75038941 -0.64115893 +H 12.42135480 11.67233660 8.17104640 -0.61751948 -0.32448497 0.46691624 +H 11.37995320 11.15088680 9.58005280 -0.10094749 0.43086865 1.24642538 +H 8.93903000 11.24732840 9.22644080 0.06444569 -0.05344895 -0.04981906 +H 8.31463980 11.77330000 7.60082440 1.36636628 -0.82640935 0.64748760 +H 11.65515720 9.64501460 7.00381300 0.43435272 -0.09940502 -0.52456854 +H 12.24567640 9.12047480 8.55049880 2.64499597 -2.00680626 1.87024681 +H 8.25643300 9.22949560 7.92490620 -1.46371183 -0.83864424 0.65230062 +H 9.26397780 9.75706420 6.62239180 0.25321503 -0.28675547 -0.68605750 +H 8.54216600 8.65708600 13.55025540 -0.02925834 -0.47922687 1.04616120 +H 8.30668420 10.29123160 12.86024880 0.27490803 -0.66364787 0.10444870 +H 10.58188780 10.23021860 11.80190940 -0.40883084 -0.53257137 -0.07266138 +H 10.83405260 8.58041860 12.42276760 0.29270504 -0.71634460 -0.34614067 +H 8.48174620 9.33505980 10.55707520 -0.19911916 -0.83326369 0.77093929 +H 8.69213500 7.66678400 11.18783140 -0.12904614 0.09592568 0.14093752 +H 7.22234960 8.57242340 11.43507920 -4.16967060 -0.49133621 0.24404256 +H 10.76140740 9.48682300 14.59763880 0.07427177 -0.25474712 0.50045717 +H 10.51153740 10.95860200 14.04777980 -0.61487562 1.28310777 0.24791054 +N 10.97444460 10.10779300 13.82397080 0.15366379 -1.50627898 -1.06638115 +O 10.25645000 9.01966740 8.34489040 -0.73881378 0.27411306 -0.07656616 +O 10.41941300 11.81900860 7.86788180 -1.07971184 -0.04192100 -0.24337417 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=1.0 energy=-146.74255538 stress="0.0005504847396659753 -5.777296884645691e-06 6.911653095069306e-05 -5.777296884645691e-06 0.0003481268499109034 -5.5601160847996325e-05 6.911653095069306e-05 -5.5601160847996325e-05 0.00010406454434265079" free_energy=-146.74255538 pbc="T T T" +C 11.43411680 11.08625440 8.55464720 -0.85356532 0.09836755 -1.80989902 +C 11.43332400 9.62592700 8.21216700 0.18397183 -1.25934984 -0.31481165 +C 9.01693040 11.12221000 8.38542260 1.46462259 -0.62823971 0.92089770 +C 9.04556180 9.63867240 8.03846140 1.35987223 0.69182354 -1.74808827 +C 9.24414240 8.75270820 12.61055280 3.12652437 1.25165244 -1.35995114 +C 10.01593680 10.12773040 12.35219620 0.19220405 -1.29294733 0.99541558 +C 8.06606560 8.68136780 11.75167680 -0.76168424 -1.80263174 -0.54119323 +H 12.33500540 11.55630780 8.11267600 -0.28764301 0.12194840 0.28644698 +H 11.37423960 11.19907280 9.61128840 0.08471430 0.43038695 1.33258805 +H 8.89209420 11.26104120 9.50769460 0.17090902 -0.04452617 -0.83437350 +H 8.20482420 11.60059400 7.87512280 -0.54490236 0.62238790 -0.46984719 +H 11.55886340 9.48691960 7.09315300 0.17349948 0.08451631 0.76240120 +H 12.26037400 9.08640280 8.79495020 -0.94235367 0.43826150 -0.77166064 +H 8.19953820 9.10460560 8.36606380 -1.37694544 -0.74192689 0.76143691 +H 9.07757020 9.50946140 6.90817240 -0.07154256 0.33750297 0.62623428 +H 9.99701800 7.92154060 12.44503220 -0.70323747 0.55070504 -0.06589116 +H 9.03004480 8.74779600 13.62997180 -0.67240644 -0.16175563 2.16615368 +H 9.34446640 10.96960540 12.57282060 -0.02208777 0.06276450 0.24133443 +H 10.23555020 10.21059900 11.30391180 0.20202416 -0.07810569 -0.90065500 +H 7.38143660 9.47589600 11.85487220 -0.94076446 1.40452508 0.36229897 +H 8.29965880 8.60269980 10.71116760 0.55055035 0.16689639 -1.05700167 +H 7.49868120 7.76940620 11.92200320 -0.39209503 -0.43619388 0.29775628 +H 11.96627580 9.56891520 12.92274500 -0.04976882 -0.29031285 -0.32905339 +H 11.09843080 10.25700860 14.13168840 0.18817707 0.13197834 -1.22162159 +N 11.28316940 10.30443900 13.09030200 -0.73341921 0.44785795 1.43665936 +O 10.18167720 8.98108740 8.57540540 0.76708500 0.02341311 0.66139494 +O 10.26853980 11.72439980 7.92205820 -0.11173864 -0.12899823 0.57302907 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=1.0 energy=-146.87043063 stress="0.00022875320064088658 -0.00011700458461714187 -0.00027786385983944074 -0.00011700458461714187 1.4055241917558258e-05 0.00029245883625865976 -0.00027786385983944074 0.00029245883625865976 0.0002924370658748287" free_energy=-146.87043063 pbc="T T T" +C 11.31037420 11.18022560 8.39342300 -0.41433941 0.51318014 1.10516380 +C 11.25781540 9.71733140 8.56204440 -1.00443676 -1.88749499 -0.61101872 +C 8.99904800 11.14566460 7.78602720 1.04835747 1.41957578 2.76839980 +C 8.93230880 9.68283120 7.99863580 0.79779821 -1.07542859 -0.80483776 +C 9.29802040 8.89685860 12.85063800 -0.83259314 0.49445083 2.21082206 +C 10.30635400 9.95479160 12.37136740 -2.34489633 0.99918592 1.52169199 +C 9.96306760 7.64970540 13.45255960 1.16442993 0.49451544 -2.25780394 +H 12.28749520 11.47473940 8.00390440 0.14492536 0.31503625 -0.09380653 +H 11.11649580 11.64884520 9.41105500 0.21175740 -0.08727131 -0.71068416 +H 8.75366260 11.70146860 8.76913220 -0.13430145 -0.70086770 -0.86082151 +H 8.36303740 11.52849940 7.04063100 -0.98399348 0.43121637 -1.31358120 +H 11.50879140 9.15559560 7.62066540 -0.07318523 0.43343010 0.23418150 +H 11.90638540 9.33134780 9.32968740 0.49279379 -0.09259838 0.65990098 +H 7.97204260 9.34592000 8.38048700 -0.40758559 -0.08388631 0.09954548 +H 9.15645100 9.15056220 7.02257460 -0.25759855 0.25627646 0.50238194 +H 8.61204880 9.31471740 13.68090100 0.89186417 -0.03695371 -0.83262600 +H 8.56375360 8.67639720 12.07915680 0.04300476 -0.40137299 -0.62841669 +H 10.90837540 9.48864360 11.66333620 1.50127262 -0.75902244 -1.56126058 +H 10.90786820 10.26713280 13.23289380 0.24957699 0.10343989 -0.00607723 +H 10.56283420 7.15952080 12.63032240 -0.14554890 0.23483737 0.67606431 +H 10.62734700 7.86790540 14.27894900 0.38835267 0.31126683 0.34365087 +H 9.29008500 6.91119800 13.77747100 -1.34173244 -1.06441427 0.54556882 +H 9.00226160 11.61047000 12.39087760 0.50502852 -0.40685553 -0.23586246 +H 9.15214760 10.82817180 10.96825540 -0.57453047 -0.26798209 -0.97700815 +N 9.68244840 11.15183960 11.75094140 0.52330615 0.26727111 1.17690194 +O 9.91105260 9.28963080 8.96170360 0.55232196 0.08333021 0.24096809 +O 10.32358740 11.57111280 7.46318420 -0.00004823 0.50713560 -1.19143664 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=1.0 energy=-146.3141671 stress="0.00029796542016798853 2.452619735543204e-05 -0.00017108438385721327 2.452619735543204e-05 0.00019279895611369044 -2.919311104205572e-05 -0.00017108438385721327 -2.919311104205572e-05 -0.00022866650607912805" free_energy=-146.3141671 pbc="T T T" +C 11.43197740 11.10914800 8.14137960 -1.08766940 0.04541112 -2.64428556 +C 11.42638560 9.64716500 7.81053240 0.64191642 -0.51697993 4.22080855 +C 9.03050620 11.12201560 8.38534680 3.45358154 -1.70980643 -1.30753858 +C 9.05843660 9.62531160 8.15240640 0.21038058 -0.91703666 -0.04031701 +C 8.91348500 9.56209060 12.66424200 -1.60129869 -1.91098659 -1.67803663 +C 10.39701420 9.34762380 12.76366740 -0.24355299 -0.91084156 -3.97978664 +C 8.15941220 9.12071820 13.88879920 1.47741044 0.16756745 2.33511453 +H 12.16356920 11.60246540 7.53330780 0.98082439 0.50829961 -0.38762531 +H 11.53632660 11.40992940 9.13761220 0.58190971 -0.13023233 2.11125165 +H 9.13172020 11.25750380 9.42090760 0.20666690 0.71710049 1.93269662 +H 8.16735260 11.55277280 8.01358740 -1.85968602 1.18490655 -0.98054597 +H 11.30994200 9.41642440 6.79588380 -0.03187244 -0.21532784 -1.92965432 +H 12.32042440 9.17811020 8.29626200 -0.12117886 0.11850058 -0.77921571 +H 8.24045620 9.11083380 8.70965660 0.51535133 0.10146216 -0.01607700 +H 8.88607340 9.42132360 7.06736000 0.27831313 -0.06777609 0.30453026 +H 8.62815540 10.59024940 12.44633780 0.20748756 0.48061548 -0.22381497 +H 8.48394980 8.90946540 11.77038680 0.86169449 1.19150306 1.19039262 +H 10.63227300 8.29247520 12.90395380 -0.07689203 -0.43085610 0.01834555 +H 10.79060000 9.82559360 13.56723220 1.31565452 1.79787459 2.72954323 +H 8.38391100 8.05091580 14.17410700 -0.08838792 0.77984237 -0.20346799 +H 8.52264020 9.79587060 14.77803080 -0.74529995 -1.14601115 -1.09429134 +H 7.09221760 9.21010180 13.80723640 -0.80003450 0.19421731 -0.09297586 +H 11.02440200 10.78038140 11.42988660 -0.21116474 1.04009273 -0.45046331 +H 10.86651760 9.28793400 10.71789220 -0.44052008 -0.14981025 -0.77043355 +N 11.15262700 9.79842360 11.53216020 0.33764681 -1.06032231 2.24968963 +O 10.36370880 9.02628340 8.58920440 -1.82099519 0.58358580 -0.95888578 +O 10.21346800 11.68949920 7.66536140 -1.94028504 0.25500793 0.44504291 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=1.0 energy=-146.71650597 stress="0.000578845370703839 9.606169382446153e-06 -3.8144390079468576e-05 9.606169382446153e-06 0.00022385171855829393 -2.6822473528880995e-05 -3.8144390079468576e-05 -2.6822473528880995e-05 -0.0001259515694962761" free_energy=-146.71650597 pbc="T T T" +C 11.39308880 11.04109200 8.44266520 -0.77354295 -0.23281264 0.10719971 +C 11.45246120 9.56085360 8.09936060 -2.39313229 1.28561186 -0.51027982 +C 9.00582640 11.02723740 8.35980040 2.28231140 -0.89441741 -0.81633074 +C 9.10432500 9.55979600 7.99343860 -1.75907696 -1.28509086 3.61468413 +C 9.84486860 10.10655500 13.04039320 0.40103445 1.39569996 -0.93168142 +C 9.48900240 8.95039820 12.08176180 1.18830887 1.85066939 -0.77692380 +C 9.59828920 11.52189900 12.38886720 0.18658545 -0.73309477 -0.70616903 +H 12.22506180 11.55475200 7.99069260 0.69555184 0.44747625 -0.05437724 +H 11.35609400 11.16663460 9.53917200 0.28936939 0.05109791 0.09759925 +H 8.90127220 11.10042660 9.42874780 0.04563487 0.31429250 0.92592223 +H 8.20852420 11.51731820 7.86559000 -1.10490902 0.60168357 -0.64576860 +H 11.48073920 9.46594380 7.02049480 0.09775219 -0.10312435 -0.83801591 +H 12.28110820 9.08524540 8.49369480 1.90554008 -1.13883400 1.17154201 +H 8.22026700 9.01840600 8.52988000 1.07842430 0.67924477 -0.84297689 +H 8.99765300 9.35562580 6.97054600 0.21714774 -0.22726223 -2.00167061 +H 9.25264500 10.05170200 13.94698140 -0.35973026 -0.15686029 0.53259452 +H 10.92625740 10.05606400 13.35479460 -0.66930765 -0.15607779 -0.23164460 +H 10.19652360 9.05619260 11.21446520 -0.65049582 -0.15737923 0.19814290 +H 8.45701280 9.09925740 11.68477320 0.30852493 -0.19705151 0.16247351 +H 10.32396840 11.71810720 11.54523000 -0.53286462 -0.25853123 0.55853718 +H 8.56189480 11.59953140 11.94743060 0.71014440 -0.01595166 0.44995174 +H 9.76040940 12.32580480 13.11113220 -0.15553724 0.15497602 0.15906991 +H 9.09615040 7.59833960 13.44979660 -0.97285848 -0.46059920 1.60516227 +H 10.62174840 7.44433160 12.91320320 -0.00536898 0.19350983 -0.08225025 +N 9.66175560 7.67176820 12.64943580 0.51638303 -1.46031098 -0.90649954 +O 10.26254260 8.90549520 8.58575620 -0.12315216 0.58169395 -0.56636578 +O 10.22776680 11.67618800 7.88377100 -0.42273651 -0.07855785 0.32807487 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2,4-trimethylbenzene perturbation=1.0 energy=-205.21874018 stress="0.0003771062454389798 4.2297496493340424e-05 -0.000101829559788818 4.2297496493340424e-05 0.00045933975720637357 0.00014603170896550384 -0.000101829559788818 0.00014603170896550384 0.0004973389760250832" free_energy=-205.21874018 pbc="T T T" +C 10.06844920 10.40839980 6.82240680 -1.22655743 0.80840427 2.14489782 +C 11.29375360 9.55481460 6.85998840 1.25434757 -1.08732822 2.13648360 +C 8.75679220 9.67188440 6.56059900 0.93028379 -1.18907197 -2.70712078 +C 12.62013540 10.26882740 7.35793060 -1.51772423 0.76170939 -1.36605538 +C 9.20086800 10.48588060 12.50411640 2.99101407 -1.22586867 -1.02102428 +C 8.95372840 10.04491000 11.19281640 -0.84156409 -0.30572221 -0.48511314 +C 11.53014840 9.46847080 12.31115260 -4.40134645 1.28908454 -1.26578384 +C 10.50001860 10.21851920 13.03001500 -0.11441707 -1.92008861 -3.91137738 +C 9.91257760 9.30594740 10.50457080 0.82189463 -0.28614816 -0.29234002 +C 11.18250000 9.00426820 11.00198940 -0.60855558 1.38525204 2.10922618 +C 8.20934860 11.20405180 13.25390040 0.61858686 0.83218283 2.04754731 +C 7.59585700 10.27919400 10.54182940 0.17163545 0.26879297 -0.31034700 +C 12.78626960 9.19886480 12.89183360 3.72909115 0.49761589 2.14797008 +H 9.89533760 10.91344880 7.83296940 0.49820905 -0.28765070 -0.66357778 +H 10.15903660 11.22129780 6.12366000 0.13233646 0.59505224 -0.67419694 +H 11.45249920 9.08684240 5.91051360 0.26181823 -0.32483672 -1.06939100 +H 11.15189100 8.65900700 7.57379360 -0.07349362 0.99019999 -0.71130029 +H 8.89499240 9.20747020 5.51606480 -0.46406718 0.43324677 0.96760639 +H 8.69731800 8.76805540 7.21172560 -0.52138980 0.48207707 0.26244841 +H 12.83847100 11.13960340 6.67865920 -0.02941334 -0.55011702 0.31870622 +H 12.41111620 10.72010880 8.33408340 0.31264573 -0.24066601 0.29734869 +H 13.48279020 9.60033940 7.32945380 0.05503047 -0.11712628 0.28172164 +H 7.51979020 10.89305320 7.40330840 -0.23591342 -0.50211999 -2.04103189 +H 10.71691020 10.51048940 13.97875580 0.68321891 1.02056843 2.96339986 +H 9.71823280 8.94207080 9.50168060 -0.38298077 0.00583961 -0.29525652 +H 11.92571320 8.49019000 10.44053560 0.50829635 -0.59670210 -0.69836676 +H 8.60294100 11.50665200 14.24817180 -0.18186183 -0.33054745 -0.12269901 +H 7.97227160 12.13420000 12.80399780 -0.69990041 1.15283084 -0.84054138 +H 7.34003740 10.61136280 13.39208600 -1.32051359 -0.50858993 0.22486442 +H 6.79487720 9.93765640 11.21938420 -0.06974238 -0.14670204 -0.20423692 +H 7.39439000 11.37775900 10.41100800 0.15322154 -0.59318611 -0.13508944 +H 7.50735400 9.74251260 9.54758500 0.03038773 0.52187962 0.90843118 +H 13.01879240 9.78931200 13.84348080 -0.46960650 -0.46191160 -0.93286456 +H 12.94525840 8.16502780 13.18840680 -0.18588462 -0.64888021 0.10756644 +H 13.66972700 9.40098440 12.24013240 -0.43547739 0.05918262 -0.04818598 +O 7.58933940 10.51036720 6.44679280 0.62839169 0.21934489 2.87768202 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2,4-trimethylbenzene perturbation=1.0 energy=-205.47418162 stress="0.00024322644890762348 3.1987016496602225e-05 0.0001681530154056783 3.1987016496602225e-05 0.0004306335026006641 -0.00012412286349597446 0.0001681530154056783 -0.00012412286349597446 0.0004137885183151463" free_energy=-205.47418162 pbc="T T T" +C 9.98955300 10.34164380 6.69761280 0.58311786 -2.17508801 0.79206441 +C 11.25558340 9.49065800 6.99905820 -0.94606694 -1.79095975 -0.02390827 +C 8.71848340 9.47907460 6.65614700 1.13665497 0.15923915 -2.17905181 +C 12.49775160 10.27228080 7.10344580 1.86171561 1.63280467 -0.83603815 +C 9.18686420 10.10172800 11.32228760 0.02287340 1.07440443 -1.95751794 +C 8.97409400 9.89714680 12.66107940 0.54251631 -0.33507288 2.06318074 +C 11.57648200 10.02163060 11.65270120 2.76951844 -0.39915943 1.43061275 +C 10.52206300 10.22260540 10.83676320 -1.64952859 -0.35119316 -1.62592612 +C 10.09684900 9.70449400 13.56876700 -1.63735229 0.46156790 -2.37356038 +C 11.35105000 9.77241980 13.02831400 0.02038312 0.16393029 -0.44080308 +C 8.00882820 10.34040600 10.32163700 2.25364763 -0.99876278 0.70993700 +C 7.59495640 9.88722220 13.20956520 -1.91099979 -1.80081806 -0.41016413 +C 13.04817760 10.06432200 11.13834960 -1.00215783 0.20669996 0.34742757 +H 9.95191420 11.04816480 7.49057720 -0.39110861 1.14609130 0.97679756 +H 10.13048720 10.87308600 5.77935600 -0.00185026 0.46162921 -0.89873486 +H 11.39222100 8.73457980 6.18675260 -0.19465150 0.21348458 0.21777843 +H 11.16073080 8.84650340 7.94297380 -0.30307918 0.76481729 -0.84674579 +H 8.84638580 8.75289100 5.80701240 -0.20497378 0.43109890 0.30440831 +H 8.60519500 8.85103240 7.50722360 -0.13260244 -0.52103417 1.41298588 +H 12.71693720 10.90810900 6.17918120 -0.22364258 -0.81285218 0.68326406 +H 12.48462420 11.01428540 7.89793800 -0.27641247 0.33555382 0.53802738 +H 13.40901660 9.68225440 7.32094440 -0.24370530 -0.13231599 -0.25034649 +H 7.40716620 10.82745680 7.15487160 0.03687967 -0.62861847 -1.01103129 +H 10.70483600 10.35852340 9.74056920 -0.24979667 0.06008594 0.75175554 +H 9.93133180 9.51436100 14.60739340 -0.17299082 -0.08001051 0.74751962 +H 12.16430560 9.66779080 13.70443840 1.08351267 -0.19677417 0.44799644 +H 8.45384440 10.60327660 9.35016580 -0.35737448 -0.01678986 0.04047138 +H 7.40820520 9.44467140 10.26711000 -0.26779465 -0.71671516 -0.38057500 +H 7.33704720 11.07270180 10.67805700 -0.76803664 1.38376825 0.39536148 +H 7.02227520 10.82033620 13.09428040 0.12918899 0.09372826 -0.28560356 +H 6.92935200 9.03314580 12.71565400 1.09898460 1.51660656 0.70387022 +H 7.55264720 9.66219600 14.27941960 0.22511933 -0.05884617 0.20492257 +H 13.11507520 9.47904560 10.21498200 0.11066485 -0.06543422 -0.15242055 +H 13.27016140 11.12124260 10.87650320 0.29773330 -0.36431344 0.16442874 +H 13.78823160 9.64664820 11.86847960 -0.54128712 0.44482135 -0.35987533 +O 7.56338120 10.23711860 6.35998440 -0.69709883 0.89442657 1.09949266 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2,4-trimethylbenzene perturbation=1.0 energy=-205.5563382 stress="0.0005886722148829398 0.0003569322336724988 -0.00017091734858998636 0.0003569322336724988 0.0003817065622232303 2.3496679149644973e-05 -0.00017091734858998636 2.3496679149644973e-05 0.0004010106698968005" free_energy=-205.5563382 pbc="T T T" +C 10.14467060 10.13039500 7.32624620 -1.43713361 -1.71117860 0.81543771 +C 11.36474360 9.21020760 7.37290060 -0.79777470 -0.19552012 -0.75230549 +C 8.77670180 9.32935360 7.55182260 1.09409066 1.59408291 1.30876739 +C 12.65581200 9.97163180 7.33549680 0.30985365 0.10351830 -0.17313013 +C 8.91742960 10.25169400 11.43956240 -0.83292360 1.73299991 -0.70078472 +C 9.75023140 11.28328460 10.91147120 0.47453524 -1.99124883 0.64662683 +C 10.84897180 8.98623760 12.37968880 -0.96194544 3.97600679 -3.32731204 +C 9.45041360 9.22162360 12.14034320 1.40077654 -2.73104275 1.78483084 +C 11.13594320 11.06397820 11.03063560 0.21348877 -0.00371606 0.44941795 +C 11.71390320 9.96564400 11.71940800 -4.38530354 -0.57587854 0.62347490 +C 7.42445120 10.37816140 11.30322880 -1.16542413 0.58562325 1.44744833 +C 9.17085720 12.44235780 10.22626660 0.86520650 0.17665398 -2.47113772 +C 11.34957140 7.82818780 13.04240820 0.73358256 -1.29922133 2.64226806 +H 10.19354820 10.85529020 8.12095380 0.11471566 0.51685648 0.60607314 +H 10.04398100 10.68404580 6.41068140 0.14204443 0.34833669 -0.95075867 +H 11.29205640 8.49423040 6.51962660 0.17761068 0.20148237 0.23569325 +H 11.30449020 8.60783880 8.26871400 -0.05241608 -0.38811553 0.63741570 +H 8.67693940 8.56373040 6.79075280 -0.41421842 -0.33655371 -0.51230162 +H 8.79320440 8.84076400 8.56497440 0.10591845 0.21433056 -0.71618931 +H 12.67801860 10.53855380 6.40424460 0.19071243 0.54558190 -0.10535767 +H 12.78386560 10.61826620 8.21250200 -0.14841403 0.25690278 -0.05859637 +H 13.52977400 9.32841900 7.31117220 0.35314146 -0.45730033 0.01219558 +H 7.54004600 10.71071340 6.81858300 -0.01395593 0.26888270 -0.66428734 +H 8.78893920 8.43709760 12.59493840 0.15788606 0.65988334 -0.39026633 +H 11.78648100 11.84845440 10.62926560 0.16720402 -0.13147712 -0.06465240 +H 12.72376920 9.83805440 11.82268480 2.80958782 -0.08719321 0.09369955 +H 6.88892920 9.57001400 11.91500560 0.54929775 0.88048401 -0.86612644 +H 7.06387480 11.39585240 11.72950700 0.46837500 -1.28938221 -0.44186019 +H 7.06190620 10.38642120 10.26446740 0.10503356 -0.22658777 -0.06430141 +H 8.49792540 12.14429680 9.35421660 0.60375600 0.18617096 0.83091519 +H 8.59545440 13.08082640 10.85473100 -0.63187831 0.73189176 0.81003626 +H 10.03030940 13.02665020 9.78760840 -0.78416602 -0.10064560 0.24673646 +H 10.71058840 7.52697860 13.92792080 0.33079176 0.10107207 -0.79134325 +H 11.46843400 6.96161840 12.40053900 -0.04846296 -0.46179483 -0.35146796 +H 12.34387640 8.03509620 13.48760640 -0.07147830 -0.13449120 -0.15714069 +O 7.65467400 10.25703320 7.65659800 0.37788609 -0.95941306 0.36828262 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2,4-trimethylbenzene perturbation=1.0 energy=-205.31415739 stress="0.0004334797306262129 -1.1761712008124693e-05 -2.261806190999439e-05 -1.1761712008124693e-05 0.0006607060708896346 0.00021637263676142142 -2.261806190999439e-05 0.00021637263676142142 0.0005815439807970514" free_energy=-205.31415739 pbc="T T T" +C 9.98708840 10.30795700 7.30846000 0.33389477 2.53189721 0.39154406 +C 11.17829800 9.42002940 7.33892860 1.36062960 -2.12494299 -0.34697322 +C 8.69673380 9.70510440 7.78915820 0.30519358 -0.37120502 2.61323294 +C 12.55097320 10.07355120 6.94790160 -1.73234616 1.17978539 0.23933138 +C 9.18334820 9.61465340 12.19400220 1.72130722 2.39097930 -1.32850292 +C 9.09353900 10.92000080 11.55640560 0.66742834 -0.86510329 -0.53992114 +C 11.50635440 9.49179880 11.43903820 1.83767416 -3.35361177 0.34326678 +C 10.42345480 8.96232720 12.13200060 -0.76764763 -0.07565419 0.11514566 +C 10.24083520 11.35991860 10.82184660 -2.47448858 1.73184307 0.59877304 +C 11.43505740 10.66398120 10.78861280 -0.03029489 2.54207539 -1.14081920 +C 8.05171540 9.11423700 12.91710260 -0.60555453 -2.09581196 3.03296805 +C 7.76643980 11.71448660 11.58261360 2.54039549 -2.22375144 -1.93493705 +C 12.76468160 8.59598580 11.28091800 0.77996988 2.00701180 -0.14272213 +H 10.25377940 11.21748220 7.96233580 -0.53436587 -0.82534211 -0.72782380 +H 9.86670720 10.69887820 6.27376840 -0.09519954 0.02553770 0.13810786 +H 11.01441620 8.51076900 6.66921020 0.10797152 0.79111604 0.37202094 +H 11.29389140 8.94373200 8.34592240 -0.06099356 0.40964910 -0.26289969 +H 8.53436360 8.79867280 7.20770480 -0.72314808 -0.36334099 -0.40844668 +H 8.81829440 9.36169740 8.88172740 0.08996148 0.23747168 -1.24290263 +H 12.51457320 10.52163760 5.92611160 0.02340551 -0.31732382 0.36515054 +H 12.75309540 10.92505560 7.64989060 0.04073233 -0.50376133 -0.32675494 +H 13.34458120 9.35572600 7.00803780 0.67321457 -0.52185018 0.02444657 +H 7.43249400 10.95285360 6.97484240 -0.06018297 -0.24100250 1.22428351 +H 10.54898720 7.98567340 12.61488220 -0.11488015 0.06631560 -0.00500691 +H 10.08604120 12.37522560 10.33890920 0.56268154 -1.05692228 0.29590715 +H 12.27420700 11.16476920 10.26788700 -0.13968509 -0.63110809 0.15066506 +H 8.28767560 8.07693380 13.37794200 -0.20767289 1.34622276 -0.41756159 +H 7.76155360 9.78541120 13.79469640 0.06262726 -0.62252452 -0.95322600 +H 7.19553640 8.90466340 12.30105020 -0.84695042 0.25122162 -0.48032017 +H 7.02815660 11.07144840 11.13856780 -0.78591173 -0.25043239 -0.50194600 +H 7.50413720 11.85680240 12.55708220 -0.94113007 0.81785411 2.96983380 +H 7.87809880 12.60802940 11.02556400 -0.06010870 1.17257020 -0.56554057 +H 13.07285900 8.14689660 12.22322800 -0.24620504 -0.55774253 0.24907563 +H 12.69168080 7.85452400 10.45918240 -0.08659750 0.17224190 0.35455313 +H 13.64700080 9.29128140 11.06211120 -0.84537057 -0.76849736 -0.14280627 +O 7.57669100 10.60888660 7.90847180 0.25164668 0.09613590 -2.00919520 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2,4-trimethylbenzene perturbation=1.0 energy=-205.3762399 stress="0.000547412793704398 0.00036768026218348874 -7.394284653888267e-06 0.00036768026218348874 -1.1837059506292353e-05 -0.00012340346091261603 -7.394284653888267e-06 -0.00012340346091261603 0.0009032007590258304" free_energy=-205.3762399 pbc="T T T" +C 9.97121780 10.43115900 7.04426640 -1.69994192 0.91225438 2.07815255 +C 11.05447160 9.53292300 6.62148340 -0.05875432 -2.52355060 -1.38091483 +C 8.59962960 9.75775760 7.33708280 0.41732471 -0.15831616 0.14429957 +C 12.38148640 10.19051100 6.37136980 0.77150995 -0.11626700 -1.05166131 +C 10.19356680 9.08659640 11.43106920 2.24053212 -1.01722523 -1.55306860 +C 11.20547540 10.11626320 11.32082900 -0.86335213 -3.45929848 -1.26593506 +C 8.91795160 10.41818980 12.93626940 -1.13053394 2.20713916 1.56787181 +C 9.09222260 9.25933000 12.24155600 0.98364572 0.01644325 -0.66491689 +C 10.96953300 11.19909760 12.08480440 3.66914991 3.70907924 -0.88117928 +C 9.89374360 11.44964180 12.85493880 -2.16308932 -1.38559599 0.95203638 +C 10.42959200 7.73659820 10.68622220 -2.08061699 1.28526350 -1.50763575 +C 12.42721360 9.91641360 10.41597900 -0.42331411 0.66740956 0.04211861 +C 7.68488480 10.59464080 13.84723100 1.03468110 -1.10851512 0.60333916 +H 10.20894840 10.91558940 8.03757340 0.15709487 0.05330466 -0.82394725 +H 9.80455740 11.19805500 6.29390300 0.00224598 0.62506929 -0.29159415 +H 10.72206040 8.94322340 5.68091900 0.40238771 0.79336685 0.91925022 +H 11.18046040 8.71824940 7.35427060 0.03340507 -0.00700531 0.22011147 +H 8.28416360 9.20846720 6.44759880 -0.29022253 -0.23222158 -0.41464461 +H 8.71630860 9.02918740 8.13727200 0.12171954 -0.30479215 0.29038628 +H 12.28032320 10.92757160 5.54845060 0.08238243 0.03313916 0.26335031 +H 12.73229360 10.71241100 7.26834780 0.22832520 0.05058110 0.04346090 +H 13.15973720 9.45382300 6.00489500 -0.58477677 0.56432380 0.54719006 +H 7.48291100 11.26724460 7.05521020 -0.42237177 0.19156508 0.38991798 +H 8.41470960 8.45815460 12.33379540 -1.10170278 -1.01305897 0.11500638 +H 11.78295300 12.01134980 11.95520960 -1.13048796 -0.81780146 0.50116910 +H 9.79713560 12.34352300 13.44969400 -0.07331374 0.41625840 0.11548516 +H 9.54571280 7.06327320 10.86902800 0.74592623 0.30535841 -0.07075114 +H 10.46327140 7.88545620 9.51532760 0.05432514 -0.15362267 1.91945702 +H 11.34156120 7.25724860 10.97907320 0.76652347 -0.41731448 0.27671257 +H 13.06204160 9.08054120 10.72011720 -0.01879978 -0.34531235 0.24532706 +H 12.15503840 9.70288460 9.34492140 0.08234818 0.34322197 0.73227022 +H 13.08295700 10.81255480 10.48388900 -0.31072718 -0.21144925 -0.27835390 +H 6.85282200 9.91088400 13.55270820 0.22889543 0.68222191 -0.08699239 +H 7.98716800 10.20688460 14.87346740 -0.30299521 0.52496120 -0.67822523 +H 7.39758880 11.65201160 13.95279900 -0.20585730 -0.23015315 -0.09642970 +O 7.54476560 10.63505020 7.80116340 0.83843499 0.12053904 -0.92066272 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2,4-trimethylbenzene perturbation=1.0 energy=-205.34480305 stress="0.00020818456945992156 0.000257130577647735 -9.304301914327373e-05 0.000257130577647735 2.834828533281267e-05 0.0001830552488361463 -9.304301914327373e-05 0.0001830552488361463 0.00032485930280277877" free_energy=-205.34480305 pbc="T T T" +C 10.13543420 9.87182880 6.96432780 1.20785821 -0.55624153 -3.50417215 +C 11.41028520 9.05565280 7.25712560 0.68101539 0.09819866 -1.48695035 +C 8.89262920 9.05339880 6.78521400 0.18689300 -1.48853216 -1.07503346 +C 12.65631860 9.92963980 7.47283560 -2.51387794 0.93582289 0.35097325 +C 10.10202540 9.30781220 11.66309400 1.51449252 -3.77370791 1.15713473 +C 10.58652860 9.92549580 12.83446220 0.00932024 -0.17845139 -0.19463999 +C 9.14463220 11.39121240 10.91164420 0.72629473 -0.45730364 0.63023664 +C 9.43641560 9.99221560 10.75026420 -2.90518238 3.17323262 -3.30061393 +C 10.32480040 11.27184860 13.04879580 0.37599175 -0.17919493 -0.23736128 +C 9.65751780 12.00727520 12.07217520 -0.38371368 -1.49991768 -0.65993002 +C 10.31962860 7.74871480 11.40078460 1.29622100 2.29396105 -0.02958166 +C 11.33014520 9.14298360 13.83787800 -0.12364727 -1.10751229 0.98331876 +C 8.33034280 12.17424840 9.91996440 1.60612262 0.87334431 -1.34930719 +H 9.98328980 10.55840540 7.71634080 -0.26820585 1.93925638 2.05361996 +H 10.27012640 10.48556320 5.95977440 -0.05544371 -0.89751442 1.73358150 +H 11.67321820 8.39263280 6.39426260 -0.51477165 0.14314512 0.22661834 +H 11.28750180 8.38554520 8.09567820 -0.26459198 -0.30642514 0.67670727 +H 9.03263660 8.37848560 5.90981160 -0.03387232 0.20785531 0.16282695 +H 8.79222440 8.32867600 7.62869560 -0.47261950 0.42635804 0.13794761 +H 12.83578520 10.59487280 6.64695460 0.15978438 0.34352204 -0.76586961 +H 12.45215080 10.56904540 8.32590720 0.03996438 0.45771279 0.51242997 +H 13.51488960 9.39906240 7.70088180 1.93891800 -1.41695967 0.33943903 +H 7.56393200 10.35586060 7.26949000 -0.23836363 -0.11498522 -0.62157686 +H 9.00060640 9.56608300 9.79395280 0.62479940 -0.04618486 1.07359488 +H 10.71821880 11.71515060 13.97060480 -0.14590712 0.21484222 -0.16739019 +H 9.50263040 13.02923640 12.21647060 -0.33404665 1.85072389 0.25453448 +H 9.88777920 7.44233880 10.43240660 0.21121373 0.13179383 0.18688145 +H 11.44325960 7.58817480 11.43155480 -1.05746154 -0.26219297 -0.14871969 +H 9.85162000 7.20414320 12.19778000 -0.25404465 -0.62901381 0.62696252 +H 10.69688720 8.31955400 14.23956920 0.09456914 0.11754260 -0.12842663 +H 12.24648420 8.62993320 13.50622500 0.02533956 0.19571846 -0.30897731 +H 11.58469220 9.73900300 14.71203140 0.19605955 0.31574562 0.21115752 +H 8.52460480 11.85418620 8.84507220 -0.41536675 -0.01409913 1.00027148 +H 7.28110600 12.18325140 10.13693340 -0.99043164 -0.29097110 0.07880668 +H 8.62515260 13.26367600 9.89041440 -0.08261352 -0.71893916 0.27853300 +O 7.72373380 9.81538560 6.45702900 0.15930416 0.21937117 1.30297430 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=1.0 energy=-133.1034172 stress="0.0005653113696964015 9.448932036245077e-05 9.720408348128108e-05 9.448932036245077e-05 0.0005226278545881525 -0.00023240820966047643 9.720408348128108e-05 -0.00023240820966047643 0.0006714686358753788" free_energy=-133.1034172 pbc="T T T" +C 12.20807000 10.89584220 9.77546420 0.96080626 2.30457286 -1.51812583 +C 13.50869720 10.11737740 9.69483800 0.46454778 -0.16576316 2.75998327 +C 10.99177660 10.08992620 9.61007600 0.97589044 -3.44018871 -1.10656947 +C 14.76276680 10.99216640 9.80862100 1.03303486 0.11702907 1.48079848 +C 7.04159360 8.67507780 9.83096780 -1.63587887 2.53006529 -0.56508972 +C 7.19453180 9.11809640 11.24922060 0.03974598 -1.99759703 1.91956451 +H 12.15644660 11.51310900 10.69657500 0.07641931 -0.33397182 -0.01849675 +H 12.20951900 11.66677100 8.93493360 0.03473995 -0.42913255 0.66400924 +H 13.63305880 9.47173080 8.85783120 -0.32755931 -0.56972636 -1.24436291 +H 13.48754940 9.40145580 10.59178180 0.20719699 0.58198583 -0.82698420 +H 10.98352260 9.59484560 8.57709700 0.17267814 0.40214321 0.80044004 +H 11.09504860 9.22906160 10.33069380 -0.35193273 0.13279756 -0.17080444 +H 14.83776020 11.74375180 9.02111440 0.08343841 -0.07625436 -0.53895284 +H 14.77643560 11.63342700 10.74863480 -0.24705871 -0.71457469 -0.60507300 +H 15.73706940 10.38651720 9.87714220 -1.19760364 0.62868786 -0.35261922 +H 9.06073920 10.45565680 9.28926000 0.35041357 -0.14163730 0.00359190 +H 5.95497840 8.40908880 9.63087920 0.99132848 -0.04848788 0.09218187 +H 7.72146440 7.91884140 9.60168600 1.04375632 -1.75120471 -0.42592037 +H 6.70613000 8.29215920 11.86671700 0.45463791 0.54301851 -0.42110306 +H 6.57779400 9.97774480 11.51072340 -0.09204735 0.77981311 -0.18824785 +H 6.76749240 10.54342560 9.06646860 1.66747759 -1.90557341 -0.52841814 +H 8.98131820 9.93283980 11.18112320 -0.20612235 -0.90612617 0.86918272 +O 9.84586020 10.79269000 9.79939540 -2.33588106 1.62213360 0.63031846 +O 7.43166780 9.75757340 8.88081080 -1.83357016 1.56699254 0.75487003 +O 8.54473660 9.20278720 11.75652280 -0.32845779 1.27099870 -1.46417269 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=1.0 energy=-133.15090912 stress="0.0001233522618132564 -0.00023884734993132164 7.307990172864718e-05 -0.00023884734993132164 0.0007665667031058952 -9.726455746320175e-06 7.307990172864718e-05 -9.726455746320175e-06 0.0009997409082153547" free_energy=-133.15090912 pbc="T T T" +C 12.37047660 10.80266380 9.92091220 -0.57071195 2.41248313 0.05001149 +C 13.69991540 10.11674580 9.79795280 -0.39635711 -2.35304230 -0.71161557 +C 11.16551280 9.92148780 9.77602940 -0.02825142 -2.31745315 0.42663604 +C 14.91562940 10.96633960 9.90372140 -0.48373915 2.77538872 1.57088675 +C 6.77585700 8.72208580 9.43741340 -2.60256860 0.56552533 2.27678637 +C 6.38887980 9.82054300 10.50196300 0.04221102 -0.00169611 -0.37650284 +H 12.28733980 11.33468840 10.90584440 0.12502344 -0.20486903 -0.39501787 +H 12.29748540 11.63698240 9.13882540 0.13208000 -0.67146226 0.59764179 +H 13.69073340 9.56458780 8.80002680 0.16160171 0.38022282 0.79296813 +H 13.75385580 9.30798080 10.56913360 -0.06901225 0.20581214 -0.28218546 +H 11.18378380 9.37155560 8.79248840 0.22667316 0.07310492 0.62718489 +H 11.16323780 9.16619120 10.64106440 -0.00656142 0.59589398 -1.12731618 +H 14.85888720 11.77542900 9.13264560 0.34258511 -0.38637593 0.24759746 +H 14.87770860 11.56696380 10.93951640 0.35353299 -1.22661897 -1.82604767 +H 15.84498500 10.41480540 9.81497360 0.33005580 -0.13075480 0.03201353 +H 9.93963260 11.36163680 9.25721460 -0.38882433 -1.27411291 1.07426152 +H 5.83389120 8.59662560 8.88870040 -0.08430757 -0.58064108 -0.32748037 +H 7.05350460 7.79712380 9.99332840 -0.16532301 0.07333102 -0.10242638 +H 5.49683360 9.53972560 11.12253080 0.38335127 -0.02493293 -0.56095579 +H 6.17672000 10.82765300 10.00622980 0.01750483 -0.96352100 0.11444353 +H 8.52086140 9.50081780 9.04944180 -0.73763124 -0.36908823 -0.38452078 +H 8.23930860 10.32589820 11.00203560 -0.03018472 -0.00281635 -0.06130376 +O 9.87935020 10.54828320 9.86928980 0.25571558 2.11134903 -1.12141430 +O 7.71374740 9.14492420 8.56775080 2.69781175 1.06713103 -1.35221464 +O 7.43926960 9.96774380 11.43359180 0.49532612 0.24714293 0.81857013 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=1.0 energy=-133.15089247 stress="0.00014294505800842603 -0.00016117172516914063 -2.4478505984201164e-05 -0.00016117172516914063 0.0005296928184960319 -0.00013771904241732398 -2.4478505984201164e-05 -0.00013771904241732398 0.00036420732422661004" free_energy=-133.15089247 pbc="T T T" +C 12.53081020 10.96036020 9.80724980 -1.16887733 1.86169359 -0.30693362 +C 13.73210060 10.08368000 9.79690280 0.35085308 -2.54813450 -0.03092621 +C 11.19083240 10.23457400 9.55673620 0.23024721 1.92511357 2.53514334 +C 15.06587440 10.76028400 9.97942860 -0.93976272 2.73650822 -0.49809680 +C 6.85295540 10.14076580 10.63999960 -0.28810897 -2.73000585 -0.34652740 +C 7.19569380 8.65665760 11.14211780 0.14240223 2.19283343 0.04947711 +H 12.42742080 11.54080800 10.77951580 0.15588545 -0.48679727 -0.80335593 +H 12.61828820 11.75071920 8.97387520 0.09848927 -0.68613036 0.89405030 +H 13.74009320 9.49930940 8.81971180 0.06674319 0.44702949 0.73165816 +H 13.66288800 9.26035960 10.59602440 -0.21430206 0.85635183 -0.72310710 +H 11.19789740 9.71788400 8.65182840 -0.15196972 -1.01249919 -1.94154509 +H 11.04377940 9.54145540 10.38869820 -0.27360255 -0.29393653 0.02916098 +H 15.23357740 11.48867600 9.12911820 -0.08292868 -0.45880812 0.54982527 +H 15.07956960 11.40846860 10.90042300 0.14941691 -0.67032199 -0.43300446 +H 15.87268360 10.08467560 9.94279720 1.21652699 -1.03077810 0.26334253 +H 10.20377080 11.85445740 9.01171100 0.28918216 1.37809623 -1.28536780 +H 7.19619860 10.83148720 11.37668840 0.43590659 0.97804885 0.71482944 +H 5.74955920 10.20205120 10.52532100 0.32197400 0.16447703 -0.06436623 +H 6.64149280 8.52043400 12.06209700 -0.04639145 -0.35732324 0.67278827 +H 8.30888740 8.68167520 11.32885520 -0.50575490 -0.40457157 -0.01157917 +H 8.33556220 10.54156500 9.41155620 2.85312061 0.85435945 0.50731410 +H 7.07037700 8.05685560 9.34775200 -0.36933246 -0.47508035 0.65382130 +O 10.06594540 11.18346120 9.65548060 0.30725710 -1.99320157 0.99173196 +O 7.44449940 10.28215880 9.36711620 -3.04252947 -0.50548903 -0.91052228 +O 6.77287140 7.68381080 10.22879420 0.46555552 0.25856597 -1.23781066 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=1.0 energy=-132.90021751 stress="0.00034964804299808197 -3.181168626374704e-05 9.289943322583279e-06 -3.181168626374704e-05 0.00022963322222009048 -9.148154959770589e-06 9.289943322583279e-06 -9.148154959770589e-06 0.0002349467874597013" free_energy=-132.90021751 pbc="T T T" +C 12.62707960 10.99210540 9.88397900 -2.37732403 0.02281410 0.04507519 +C 13.83384660 10.12124580 9.77118880 -1.51568561 -3.16316480 0.70116046 +C 11.23769560 10.22900080 9.83612980 1.23975320 -0.53992726 -0.37344278 +C 15.07679080 10.82771880 9.85823240 2.74919175 3.11623323 -1.21652108 +C 7.38590340 9.61661220 9.42949720 -0.73256364 0.60962893 -0.22483126 +C 7.64427640 8.80042960 10.66502280 3.19683468 1.29612733 0.04568615 +H 12.59153280 11.56109760 10.81925540 0.35558022 0.15056464 0.24464886 +H 12.58899340 11.74118260 9.07350660 0.16894707 0.03139529 -0.10518225 +H 13.80164440 9.45388100 8.87758840 -0.14331791 0.45107018 0.00804832 +H 13.82600980 9.34697000 10.61132700 -0.23760510 0.64645147 -0.51412826 +H 11.25392060 9.59481620 8.92499740 -0.25532097 0.28429754 -0.32962338 +H 11.17598820 9.45185560 10.61541460 -0.08782352 0.43789284 0.44375841 +H 15.19394960 11.60915060 9.01487820 -0.22207234 -0.91935226 0.70868086 +H 15.14573980 11.47683320 10.74601160 0.04871468 -0.26733621 0.26130312 +H 15.99464480 10.22861980 9.78164300 -0.10627844 -0.21848171 0.18469966 +H 10.21613760 11.71815520 9.25624380 0.07198772 1.77999066 -1.60904935 +H 8.06816960 9.38059600 8.59733600 0.23400870 -0.02905485 0.13474386 +H 7.45667100 10.71430060 9.65658060 -0.04944801 -0.73860976 -0.15416628 +H 8.76511240 9.03018640 10.93054260 -1.72116902 -0.45921572 -0.01246497 +H 7.59075620 7.75930020 10.40857800 -0.12051595 -1.22270063 -0.13970611 +H 5.94121180 8.52416740 8.59969780 0.09241959 -0.70481503 -0.28728997 +H 5.92092840 9.19474060 11.31389380 0.46974035 0.06217884 0.56770561 +O 10.07810480 11.06741840 9.90958780 0.41285733 -1.78083455 1.53879627 +O 6.01930140 9.38708360 9.00957640 -0.31512276 1.02857673 0.23239231 +O 6.81933100 9.14350920 11.74029640 -1.15578797 0.12627099 -0.15029337 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=1.0 energy=-132.93512458 stress="0.00019816713455815272 0.00025573190538469753 -0.00011992790776341356 0.00025573190538469753 0.00018315681067264267 3.3717811943246154e-05 -0.00011992790776341356 3.3717811943246154e-05 0.0005109938126491978" free_energy=-132.93512458 pbc="T T T" +C 12.55733180 10.90436020 9.89175560 -0.17661000 2.32113499 1.39413974 +C 13.79340020 10.12041880 9.76715000 2.28784694 0.14062459 0.24119042 +C 11.32720020 10.09376440 9.85567360 -0.89294935 0.41163066 -1.16336521 +C 15.12415780 10.96542700 9.80006960 -2.46871036 0.11483104 2.21800309 +C 7.55360660 8.55252700 9.90736360 1.91008117 1.15178668 -0.59878904 +C 7.23308700 9.50969520 11.05381300 -1.37198088 -2.07507249 1.71209304 +H 12.49875820 11.48765360 10.87978880 0.40602448 -0.49328065 -0.94530452 +H 12.55937080 11.66827260 9.09794800 -0.25018464 0.16807383 -0.08747144 +H 13.82329980 9.56633480 8.85073480 -0.24133996 -0.53973154 -1.07393813 +H 13.83889200 9.35153960 10.53523420 0.11605428 -0.26688102 0.52874639 +H 11.25084640 9.63492660 8.87284780 -0.17769373 -0.46962484 -0.61945016 +H 11.37150880 9.30811660 10.56450420 0.06319022 -1.09129902 1.06522885 +H 15.13705340 11.72179180 9.05553060 0.14420941 0.64259284 -1.22186294 +H 15.10610820 11.53891900 10.76522300 0.25449482 -0.35130972 -0.37782888 +H 15.97213300 10.33595240 9.79632020 1.23338880 -0.72215799 -0.21662887 +H 9.93290260 11.48492360 9.46842100 0.30736666 -0.60047509 0.51824791 +H 8.01310080 7.59887960 10.26576660 -0.39205636 0.24831518 -0.04358212 +H 8.34225680 9.06935220 9.28098120 -0.51940251 -0.44416766 0.38452335 +H 8.13127260 9.72491580 11.67691480 -0.29817686 0.14254497 -0.49626686 +H 6.48501400 8.90915620 11.78740660 1.12846869 0.95375003 -1.03885301 +H 5.86404400 7.76201600 9.53780580 -0.12851709 0.28610725 -0.57908702 +H 5.98396560 10.42821780 9.86514680 1.11956291 0.32856317 1.25419231 +O 10.13329600 10.80458620 10.16062520 -0.57768664 0.72915418 -0.23150902 +O 6.44534200 8.37306760 9.02571920 -0.52241665 -0.74940268 0.77051818 +O 6.61912100 10.68905240 10.62052120 -0.95296336 0.16429331 -1.39294604 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=1.0 energy=-132.9441302 stress="0.000410576450473693 0.00040003813042782356 0.000187093417859465 0.00040003813042782356 2.9193048626964465e-05 -0.000267639325423366 0.000187093417859465 -0.000267639325423366 0.00044374036593107177" free_energy=-132.9441302 pbc="T T T" +C 12.64446880 11.09823260 9.91899960 0.84180874 0.10638843 -1.80557818 +C 13.79649100 10.10731940 9.75058300 0.48375459 0.82471797 1.92908942 +C 11.29566800 10.46508460 9.75229880 -0.08346798 2.61175233 3.44248248 +C 15.20814740 10.75180000 9.86684880 -1.26632101 1.42806096 -1.37728220 +C 6.51374460 8.29972260 10.20360300 2.14955272 -0.38948390 -0.18410741 +C 7.91431560 8.91852680 9.97855140 2.06507965 -1.29018838 1.43407452 +H 12.77272160 11.62544220 10.83437540 -0.27336538 0.41267168 1.31582526 +H 12.72158960 11.89674080 9.15313240 0.08494431 -0.09739066 -0.07335077 +H 13.66175580 9.60468280 8.81220600 0.18234037 -0.75124216 -0.65808543 +H 13.74079180 9.41666020 10.62512780 -0.18010799 -0.29486591 -0.62220680 +H 11.15656540 10.06536080 8.82777540 -0.26412349 -1.50681223 -3.02774011 +H 11.17669700 9.73705460 10.54329400 -0.17145618 -0.93226349 0.35660614 +H 15.32784480 11.46210140 8.98163420 -0.00348853 -0.40564317 0.94208198 +H 15.35038460 11.34091300 10.80873480 -0.03045664 -0.52994547 -0.51333026 +H 15.95133420 9.99782480 9.70846860 0.84116730 -0.60841903 0.28525186 +H 9.42945060 11.09178720 9.68449080 1.08935530 0.84862454 0.49067130 +H 6.60550900 7.34303760 10.76122200 0.04744920 0.07456216 -0.28050938 +H 6.09379400 8.14409660 9.23469700 -0.67851221 -0.41465106 -0.97543230 +H 8.61947520 8.25693440 9.37607020 -0.82973479 0.42011468 0.57789307 +H 8.42437040 9.04904220 11.03588400 -0.67877057 -0.26001015 -1.39491266 +H 5.97212320 9.24454440 11.84359540 -0.60056446 0.01739374 -2.15354435 +H 7.11561460 10.57422480 9.74768040 -0.39853042 0.81026639 -0.06539422 +O 10.31282600 11.51791100 9.97459020 -1.21890710 -1.06915842 -0.66102501 +O 5.70465220 9.21269840 10.84680920 -0.62900181 1.23872612 3.07570360 +O 7.89671360 10.17786660 9.32962460 -0.47864360 -0.24320497 -0.05718055 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=1.0 energy=-132.6246161 stress="3.2412631245405327e-05 0.0002073540368065768 -0.00010740891969455456 0.0002073540368065768 0.0005185228889341687 0.0005111538948752585 -0.00010740891969455456 0.0005111538948752585 0.00040037543406400454" free_energy=-132.6246161 pbc="T T T" +C 12.78484720 11.01359560 9.72067200 -1.62929360 1.93215714 1.41969602 +C 13.94603960 10.05813800 9.78721460 0.33524324 1.12638223 -2.59623623 +C 11.38902280 10.29292520 9.65900500 0.88414135 3.04585626 -3.41099101 +C 15.26772700 10.82268560 9.86936580 1.23688888 0.38075049 -0.55322273 +C 7.28703040 8.37871940 9.92983880 -1.42924956 3.00016878 0.14369013 +C 7.29925400 9.67155500 10.77733020 4.03442855 -0.86441494 1.07775457 +H 12.79194180 11.71055120 10.64660300 -0.12254356 -1.09409510 -0.71359332 +H 12.84397820 11.82445640 8.93042000 0.17609598 -1.06593931 0.06107417 +H 13.93990720 9.51774600 8.78211400 0.13525222 0.00855772 1.07000526 +H 13.82118900 9.35909780 10.58792220 -0.01924708 -0.69475856 0.69497664 +H 11.36611680 9.76795000 8.64472620 -0.29436580 0.23133467 0.96335062 +H 11.32564860 9.62819040 10.42597960 -0.35423153 -2.23212224 2.33807842 +H 15.45566040 11.54645140 8.98907520 -0.53109979 -0.98235836 0.97070781 +H 15.39189460 11.45157340 10.78992220 -0.21013793 -0.51943843 -0.38185391 +H 16.10620000 10.08082960 9.82264280 -0.24320942 0.52680733 0.18902404 +H 10.23786820 11.84857980 9.07054900 0.12925785 -0.73348630 0.73937243 +H 8.01599820 7.70881420 10.24996020 1.55233538 -1.55436161 0.63607134 +H 7.40731180 8.66878580 8.89426220 0.48674647 -0.00078428 -0.63028592 +H 8.34178380 10.17332100 10.71561360 -1.16357480 -0.73758046 -0.00540517 +H 7.21272760 9.36908600 11.86029900 -0.24468538 0.03663973 -0.25179894 +H 5.74719840 7.48944880 10.77265060 -0.30255980 -1.02146112 2.17234528 +H 5.57555260 10.16646280 10.23547740 -0.68964136 -0.16214500 -0.15871690 +O 10.25730600 11.20040660 9.82719360 0.55765204 0.07421400 -0.80313076 +O 5.97298340 7.90373600 9.97072000 -1.04474718 -0.05657723 -2.34018348 +O 6.40950980 10.62132420 10.40415720 -1.24945517 1.35665460 -0.63072838 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=1.0 energy=-133.15322595 stress="0.0004446531304671501 -0.0003015068274799782 -0.0002302337427791282 -0.0003015068274799782 0.00023887305870741115 -0.0003485236663365997 -0.0002302337427791282 -0.0003485236663365997 0.0003641329566453751" free_energy=-133.15322595 pbc="T T T" +C 12.21868860 10.93165740 10.00967500 1.43406826 -0.10966596 -2.17579648 +C 13.50090740 10.06487600 9.90686780 0.56797427 -0.02750752 1.74373389 +C 11.04873100 10.06653020 10.08633420 -2.49901059 0.14400508 3.56031548 +C 14.77252720 10.92549520 9.83859580 1.05787063 -1.88370323 -3.18550159 +C 7.22788740 8.89402540 9.14184360 -1.03106802 2.57958095 0.91985585 +C 6.81535520 9.31224040 10.60205880 0.48769530 -1.54399557 -1.35923096 +H 12.29654220 11.64356040 10.81525920 -0.10625384 0.37941556 0.56569406 +H 12.12011760 11.49874940 9.03791400 0.25471623 -0.02722634 0.67878367 +H 13.44568140 9.37022720 9.06211600 -0.03121463 0.02450994 -0.24661396 +H 13.61825400 9.38642500 10.83554640 -0.41179339 0.78561465 -0.98943222 +H 10.94553860 9.33822320 9.33126080 -0.01093072 -0.85816133 -1.50798468 +H 11.04181200 9.46909900 11.05575140 0.24615984 0.40326467 -0.72471274 +H 14.82080900 11.49720700 8.85343400 -0.25042421 -0.14036667 1.11004681 +H 14.94212700 11.53934740 10.66479460 -0.03032983 1.39257350 1.51062303 +H 15.71393880 10.27990840 9.75827480 -0.99212215 0.37707576 0.20301829 +H 9.30413700 10.65679920 9.39849760 -1.28755245 -0.28917825 -1.67070695 +H 6.30620580 8.66338660 8.59323760 -0.04777437 -0.18279103 -0.28861676 +H 7.91620880 8.09969620 9.11561380 0.91706688 -1.37986871 0.15655454 +H 6.08448540 8.55843120 10.89585160 -0.02503445 -0.61301416 0.56006613 +H 6.18450260 10.19275520 10.54582960 -0.01186590 1.12213490 -0.03886155 +H 7.25496720 10.70677640 8.32108660 0.69936090 -0.55590824 0.11901613 +H 8.55745000 10.02576360 11.14001680 -0.31167757 -0.55182607 0.31026093 +O 9.77576100 10.85635520 10.19265700 2.22221351 -0.04292551 1.36461964 +O 7.93681780 10.00187740 8.48396420 -1.06500832 0.22810522 -0.46853489 +O 7.89149000 9.34698240 11.49981340 0.22493461 0.76985834 -0.14659571 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=1.0 energy=-132.77498029 stress="0.0005588427944685186 -0.00022052539365078223 -2.2771765313728388e-05 -0.00022052539365078223 0.0007919091587833011 -0.00021193806949351788 -2.2771765313728388e-05 -0.00021193806949351788 0.0009441940609797719" free_energy=-132.77498029 pbc="T T T" +C 12.61185440 11.04778880 9.77607980 -0.11919700 0.82341835 0.22900431 +C 13.80840600 10.10540060 9.79537800 -1.00755440 -1.02179699 -0.57996170 +C 11.28816180 10.38388600 9.57894020 -0.59780924 -2.12980489 1.36226126 +C 15.08774360 10.82768340 9.93396660 1.89771469 0.31196736 -2.48827679 +C 6.87499400 9.70413400 9.49071020 -1.15976827 -0.39938806 3.06741514 +C 7.70286680 9.30426380 10.79852760 1.17330788 1.65433740 -1.77146040 +H 12.57854280 11.62664460 10.71473380 0.06869532 0.05860837 0.01874577 +H 12.69186920 11.79013180 8.96616520 0.39782199 0.16726328 -0.14490725 +H 13.81755220 9.49109440 8.83265440 -0.03918468 0.41297191 0.98730317 +H 13.69185780 9.40866200 10.65862320 -0.04943944 0.02027626 -0.42020375 +H 11.35616820 9.73413980 8.69017400 -0.23069440 0.02629414 -0.33965011 +H 11.09413700 9.65311140 10.43523960 0.14227780 0.67915051 -0.68266977 +H 15.30789400 11.53287180 9.07829420 -0.49101203 -0.41910179 0.38214434 +H 15.22385340 11.42199460 10.77998880 -0.20738402 1.07807034 1.95125753 +H 15.97098920 10.18029420 9.90476980 0.02583778 -0.45320212 0.09053242 +H 10.33225040 11.86579340 8.75206520 -0.86218195 -1.39539139 2.13426455 +H 7.52704260 10.07184400 8.73352140 0.79756862 -0.14345838 -1.18329122 +H 6.20305840 10.56122120 9.74601820 0.15724136 -0.50227345 -0.00812067 +H 8.28770960 10.24174560 11.06785040 -0.37374545 -0.93012194 -0.07506876 +H 8.48469980 8.52659720 10.45403700 -0.86798134 0.44798159 0.64337719 +H 6.63400700 7.90481780 8.72991140 -1.72481405 1.30848685 0.98485428 +H 6.17982360 8.37971040 11.47050900 0.82748945 0.68967999 0.80479580 +O 10.13067860 11.22619800 9.56154460 1.05838309 1.83752908 -2.52847939 +O 5.98564840 8.58693140 9.16997640 2.29476208 -0.95502283 -1.42153308 +O 6.89958240 8.95287400 11.89623080 -1.11033379 -1.16647360 -1.01233288 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=1.0 energy=-132.44552488 stress="0.000500874984431679 -4.448247407605663e-05 -2.748885449221505e-07 -4.448247407605663e-05 0.00038888683177070116 0.0004012214144524359 -2.748885449221505e-07 0.0004012214144524359 -0.0005439543984637827" free_energy=-132.44552488 pbc="T T T" +C 12.58807920 10.98093920 10.10128620 -0.95235097 -4.53652627 -4.17535536 +C 13.76816820 10.03615440 9.84289760 1.66188974 1.34986509 0.76724845 +C 11.29023700 10.12793740 10.06318580 -0.28005789 1.82806733 0.31115610 +C 15.12486600 10.87115560 9.73175340 -1.54980132 -0.06306563 3.80622741 +C 6.10971480 9.05870060 10.31191740 -0.29013209 2.69941080 2.73992664 +C 6.81043880 9.14299740 9.05190280 2.12480479 0.35389390 -2.48058534 +H 12.62546200 11.45245340 10.95982480 0.41468915 2.55590339 4.59596068 +H 12.52665620 11.66807140 9.28660060 -0.00773562 0.95837306 -0.79537352 +H 13.62637340 9.53690740 8.89560020 -0.15158875 -0.51482400 -0.49153632 +H 13.86451800 9.28653620 10.65402060 -0.07954807 0.08371596 -0.25230648 +H 11.19940840 9.53490180 9.16215760 -0.03268655 -0.10479753 -0.81014072 +H 11.25051540 9.42287040 10.87494560 0.08315749 -0.41343881 0.75715398 +H 14.98849980 11.59214620 8.98286980 0.08199230 1.21419223 -1.40606154 +H 15.27596120 11.48076420 10.76094220 -0.21340076 -1.22492151 -2.02503282 +H 15.99968700 10.26853540 9.58416020 0.61540683 -0.47706405 -0.24399843 +H 10.05098520 11.65786740 9.66731880 0.15663676 2.17448559 -2.17154693 +H 5.35272280 8.32694680 10.28584120 -1.29362432 -1.34945056 -0.07042847 +H 5.62119780 10.04586920 10.58931900 0.18890704 -0.71499850 -0.65356631 +H 6.08951360 9.31011600 8.18277120 0.61352256 -0.33210276 0.88768417 +H 7.42055640 8.20718840 8.84254040 -0.76029468 0.24396482 0.11618991 +H 7.33330120 7.93280720 11.33017540 -0.48456094 1.98349849 0.74292959 +H 8.41336000 10.28509900 9.61340440 1.28265107 -0.35470270 1.79419478 +O 10.10884140 10.96658280 10.27401260 0.24044753 -2.77954477 2.12154383 +O 6.95798120 8.88255360 11.48900740 0.78033464 -2.68495887 -1.19208632 +O 7.75822200 10.23265820 8.93851980 -2.14865794 0.10502532 -1.87219699 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=1.0 energy=-157.86666414 stress="0.0002793298155708552 0.00010639253362396837 -8.792590540340009e-05 0.00010639253362396837 0.00042712834597367753 -5.3385749666782303e-05 -8.792590540340009e-05 -5.3385749666782303e-05 0.0007696120914461418" free_energy=-157.86666414 pbc="T T T" +C 10.34483580 10.23405440 12.44993560 0.89386586 2.19834294 1.61478630 +C 11.49685880 9.25003540 12.42127860 0.51384662 1.37373949 1.98426724 +C 9.00252020 9.62153160 12.32849160 -0.98273930 -0.03598672 0.16958632 +C 12.88992020 9.97645320 12.39572120 -1.26220269 -1.46822994 0.81048288 +C 10.17682600 11.26469140 8.56879060 -0.94545131 1.17400990 0.70949935 +C 11.01669300 10.51108440 7.59400480 1.75471417 -0.36368010 1.82400876 +C 8.45497080 9.62180940 8.36466120 2.22509201 -0.73705655 1.26291090 +C 9.42331340 8.82211560 7.42117700 -2.45670344 1.07137495 -1.08589974 +H 10.37104340 10.89669320 13.43723460 0.06421929 -1.05004243 -1.72530969 +H 10.52148600 10.94300920 11.60846560 -0.27364009 -0.01276563 0.22914777 +H 11.34170060 8.63306000 11.57631380 0.18660850 -1.05638689 -1.21706842 +H 11.42255780 8.63661080 13.34247460 0.16528291 -0.16275791 -0.28785346 +H 9.01410980 8.90146020 11.52268820 0.01138679 -0.70607507 -0.69049617 +H 8.73013580 9.04520680 13.24564340 -0.01354484 0.39348227 -0.30384807 +H 12.96320200 10.51509740 11.47639840 0.21657464 0.86941504 -0.72321406 +H 13.03134880 10.60969260 13.29916320 -0.01109078 -0.17333917 -0.51551955 +H 13.62668060 9.17368380 12.36528380 0.55188129 0.03181014 0.14855180 +H 8.04324780 11.05665600 11.24458680 0.28948750 -0.60827283 0.57025505 +H 10.33876280 12.38256800 8.43179200 -0.26928781 -0.99712441 0.23165642 +H 10.39801760 10.98770440 9.64924640 0.02756339 0.14086518 -0.92379603 +H 8.62013120 9.19690000 9.42455680 -0.11356381 0.53549067 -0.90309519 +H 7.41825820 9.52849600 8.15874120 -1.18494359 -0.23740254 -0.58079130 +H 10.89097260 10.84756560 6.60364880 -0.43005265 0.67410016 -1.73515338 +H 12.12052840 10.66607220 7.85819060 -1.08970861 -0.32781716 -0.23540293 +H 9.26577860 7.74998020 7.51637460 0.07588686 -0.38395291 0.22105718 +H 9.14496160 9.09358520 6.34584820 0.22997983 -0.14463888 0.67222388 +O 7.94590040 10.56377720 12.09813940 -0.34068955 0.40435075 -0.04638221 +O 10.74221520 9.12458640 7.67469500 1.47231896 -0.51967101 0.45384110 +O 8.74846500 11.02305180 8.33194740 0.69490985 0.11821869 0.07155523 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=1.0 energy=-158.02796935 stress="0.000903247145921654 0.00010833542179221893 3.965561547657306e-05 0.00010833542179221893 0.0002893446852123733 0.00015846395878204043 3.965561547657306e-05 0.00015846395878204043 5.8148745144889835e-05" free_energy=-158.02796935 pbc="T T T" +C 10.40163140 10.19740480 12.33673740 -0.47437791 -1.64520958 -1.68950417 +C 11.52318860 9.18708580 12.50123920 1.31259811 1.35338402 0.77343213 +C 9.04147400 9.53874940 11.96386420 0.09616957 1.14913089 0.22153505 +C 12.96446180 9.84093860 12.52724860 -1.23565318 1.11962842 -0.54317447 +C 8.35738320 10.54556340 7.92882940 -1.88860513 -0.90524793 3.87630481 +C 8.82868080 9.13775360 7.72819060 -1.10703403 -0.31285220 -1.35577311 +C 10.55071200 11.19737920 8.57342700 -1.40237153 -0.59322998 0.99644049 +C 10.95046840 9.77865660 8.32115700 2.86730643 -1.27401668 0.24953015 +H 10.27222820 10.82032820 13.17485180 -0.16222661 0.88553258 1.45319374 +H 10.65760340 10.83681680 11.51823200 0.30193457 0.81032010 -0.86450877 +H 11.54775320 8.47002060 11.71365000 -0.27412680 -0.81145707 -1.00881969 +H 11.35268380 8.63592480 13.41850460 0.10366424 -0.41013509 0.55433798 +H 9.17736880 8.73239360 11.21246420 -0.02929277 0.21656097 -0.00522569 +H 8.68990680 9.08396860 12.88784860 -0.66614455 -0.22430154 0.14119194 +H 13.16630400 10.39278420 11.54632780 -0.29262931 -0.54073484 0.93843970 +H 13.03984740 10.61090040 13.34377560 0.08188819 -0.60857932 -0.45847568 +H 13.73608420 9.08799940 12.62304480 0.38688335 -0.31855337 0.24825256 +H 8.47005640 10.84652400 10.69009420 0.11338333 0.55748106 -0.91498296 +H 7.29388980 10.51461480 8.37728940 1.17381020 0.14671152 -0.73808911 +H 8.36753100 11.11273340 7.06024100 0.10722750 1.24420309 -2.05515163 +H 10.65593560 11.73478140 7.64656320 0.17127744 0.78836467 -0.59350656 +H 11.08089800 11.64721000 9.41902900 0.24726519 0.12287165 -0.12986736 +H 8.65983740 8.48749700 8.59195760 0.18899040 0.02627140 0.58532547 +H 8.19840100 8.67611100 6.91681480 0.56962837 0.26579306 0.24024608 +H 12.04807820 9.75107320 7.93314480 -1.44550322 0.12059676 0.45195319 +H 10.98448080 9.13100340 9.26724260 -0.35325029 0.70066148 -0.72936910 +O 8.06173760 10.54976500 11.51257500 0.71752350 -1.55181969 1.18865910 +O 10.17503860 9.15520460 7.30854440 0.36605778 -0.23518340 0.01497476 +O 9.13113380 11.21931060 8.97341820 0.52560717 -0.07619100 -0.84736882 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=1.0 energy=-157.6383125 stress="-3.315838548029324e-05 -0.00017402716802893944 -9.100245135720309e-06 -0.00017402716802893944 0.0002554773204689619 -0.00011560852754642817 -9.100245135720309e-06 -0.00011560852754642817 -9.463662621933075e-05" free_energy=-157.6383125 pbc="T T T" +C 10.35346500 10.37409320 12.53692340 -0.13386343 -3.73699201 -3.76695151 +C 11.56289140 9.35012620 12.57127640 -3.56248091 -1.31986426 -0.89277839 +C 8.98172480 9.63662200 12.62949000 0.75051312 2.01088992 2.10867677 +C 12.83916520 9.94544700 12.38116740 2.35286233 2.00725023 -2.26205884 +C 9.06918820 11.09254820 7.41320580 -0.17301215 2.06453420 1.06118315 +C 10.37606220 10.67592460 6.78356700 -0.44222497 -0.29817955 0.23940480 +C 9.17123000 9.30930260 8.89948240 -0.01742640 -0.58059169 1.24353790 +C 10.45277020 8.83187160 8.29443320 1.25055480 1.05914921 0.04932842 +H 10.45793840 11.11914480 13.21262640 0.19518237 2.40414374 2.63588876 +H 10.34565140 10.87610800 11.52036740 0.25341503 -0.29222579 0.63916095 +H 11.39753680 8.58329040 11.74237680 -0.11203865 0.55349745 0.75577805 +H 11.53595020 8.77649500 13.50385420 -0.15644932 -0.10062086 0.29622534 +H 8.91730900 8.81506180 11.94158600 -0.23880652 -0.53807127 -0.82098249 +H 8.88749500 9.23067720 13.66100780 -0.08520575 -0.04364146 -0.35017064 +H 12.97528800 10.46036900 11.37684780 -0.55459733 -0.17453311 0.70115531 +H 13.03972800 10.69567660 13.11060760 0.45930882 0.83568585 0.91232983 +H 13.66223560 9.26635640 12.33235660 0.80119795 -0.94858060 0.45757823 +H 7.89544980 10.88313540 11.64117600 -0.22690282 0.85222624 -2.40665304 +H 8.35874520 11.61321440 6.70405920 0.61323002 -0.52437763 0.45204488 +H 9.31194160 11.85197540 8.27978140 -0.32650706 -0.89389533 -1.13621560 +H 9.42182800 10.00604520 9.74031800 -0.14805123 -0.34170617 -0.00902487 +H 8.55660680 8.43852920 9.24519000 0.32651778 0.50728533 0.07541525 +H 10.13610500 9.99875840 5.95680920 0.10623300 -0.01201908 -0.64517977 +H 10.95648100 11.55096480 6.48840760 0.13560741 0.10677589 -0.34074350 +H 11.17037220 8.41471900 9.02540240 -0.32382465 -0.04505185 -0.03399593 +H 10.26117100 8.12318280 7.50834100 -0.18340107 -0.77824130 -0.69009649 +O 7.92009940 10.62608620 12.53459700 0.25347211 -1.52078402 1.99765819 +O 11.17147160 9.96601180 7.71882400 0.25518859 -0.39922133 0.63851956 +O 8.38963020 9.98948000 7.97170340 -1.06849108 0.14715924 -0.90903433 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=1.0 energy=-157.49973869 stress="-0.00010213836469433021 -8.480806562522024e-06 -0.00028358610661359616 -8.480806562522024e-06 2.5764219415078364e-05 0.00028936689250184326 -0.00028358610661359616 0.00028936689250184326 0.00020029135104952846" free_energy=-157.49973869 pbc="T T T" +C 10.31206960 10.31320620 12.36717100 -0.76966921 -0.81695534 1.77693684 +C 11.43826740 9.33510800 12.47214980 1.35282791 -0.62927311 -1.16112971 +C 8.92772360 9.61041400 12.52545960 1.18243884 2.64593897 1.62422984 +C 12.84658240 9.97694640 12.27087540 -0.83772069 -1.56778113 3.95821873 +C 9.22769440 9.03868320 8.89630540 2.62276834 3.35040148 -2.39873606 +C 8.77630280 9.22097420 7.47062420 0.40798272 0.71750033 -1.14053809 +C 10.85197900 10.75114760 8.46583340 -1.60169192 2.55298985 -0.48053048 +C 10.29028220 10.97926020 7.03284700 2.74835612 -1.53041471 0.36346592 +H 10.43091160 11.07453880 13.16070220 -0.22364202 0.00723295 -0.08119699 +H 10.37507060 10.81573980 11.43988420 -0.07713428 0.75925843 -1.48132347 +H 11.35644880 8.57650920 11.65685600 -0.19572243 0.14986789 0.24837042 +H 11.39173280 8.76496500 13.40596280 0.09379980 0.02494478 0.28649433 +H 8.89901080 8.78475180 11.87349560 -0.64071455 -1.20094274 -1.48322629 +H 8.86434080 9.20332060 13.54255400 -0.11473583 -0.00298080 0.13648107 +H 12.94105880 10.45888540 11.37890960 0.24078290 1.49734507 -2.75133950 +H 13.05131860 10.66316980 13.12195860 -0.10468822 0.14306169 -0.40596253 +H 13.61894420 9.21268760 12.38469780 0.18865253 -0.25453595 -0.28205326 +H 7.98636180 11.03007600 11.54619580 -0.21882031 -0.26090409 0.81147758 +H 9.20284080 8.07454260 9.21693720 0.01898143 -3.06564920 1.01207692 +H 8.71986340 9.70021060 9.56349240 -0.79676332 0.64717807 0.66850521 +H 10.29261380 11.53067860 9.12247480 0.66022472 -0.80091687 -0.41756035 +H 11.90031460 10.94362160 8.49851880 1.16478658 0.32766809 0.11353167 +H 9.27743340 8.53053240 6.70933300 -0.20155535 0.58210311 0.96768296 +H 7.71572360 9.05295360 7.41135600 -0.87446635 0.01736886 -0.23729003 +H 10.36056540 12.00590900 6.71006100 0.25713483 0.67193575 -0.19284503 +H 10.87953400 10.27813340 6.33755560 -0.21823683 0.80254067 0.35199814 +O 7.87982480 10.60939440 12.44116040 0.13135415 -0.49469162 -1.17605825 +O 8.98566840 10.63023520 7.01093600 -3.10183522 -1.94497088 0.35638496 +O 10.67045420 9.47084100 8.90337780 -1.09269435 -2.32731954 1.01393544 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=1.0 energy=-157.96041607 stress="0.0004692410064157641 0.00012387872686651553 -0.0001465858613532454 0.00012387872686651553 0.00026887287856247816 0.00023671224200652125 -0.0001465858613532454 0.00023671224200652125 0.0011077973657571925" free_energy=-157.96041607 pbc="T T T" +C 10.57359340 9.95891260 12.32012960 -1.06322357 0.81928283 0.53351161 +C 11.73767400 9.13826900 12.78397580 0.93232415 0.43109718 1.62028820 +C 9.20943680 9.21573600 12.33648920 2.59556343 -2.13100927 0.71466899 +C 13.07218840 9.91627360 12.73665480 0.09526226 1.77122560 1.17091982 +C 9.42680720 11.47539360 8.58449520 1.23149276 2.53531667 -0.47078422 +C 9.31191020 11.43473680 7.06247960 1.97020127 1.20834458 0.02263470 +C 9.66552440 9.17958340 8.70225140 1.32125813 0.10400034 -0.90302654 +C 9.63082440 9.12073520 7.17388920 0.84319810 -0.35944715 -0.74052502 +H 10.42410160 10.87409720 12.97027140 0.35273221 -0.55032891 -0.51154603 +H 10.76960940 10.31152460 11.30145920 -0.05693685 0.19562045 -0.27667350 +H 11.86413700 8.23685300 12.20432280 -0.12185264 -0.68702644 -0.46979860 +H 11.55702180 8.81433720 13.85140220 0.13662325 0.09030080 -0.69312144 +H 9.40875140 8.24963200 11.72385820 -0.49732228 0.68447173 0.70441788 +H 8.98471280 8.91976160 13.40740940 0.16972110 0.00850065 -0.81592518 +H 13.30879040 10.28686160 11.71834760 -0.00823057 -0.30635527 0.14833006 +H 13.01794100 10.89961460 13.38318580 -0.10951359 -1.53616555 -0.95255058 +H 13.95500140 9.38072120 13.15803200 -0.46817524 -0.04916965 -0.36865852 +H 8.30866680 10.18896000 10.87815120 -0.15500189 -0.57186288 2.26698616 +H 8.78911880 12.29874080 8.94075600 0.05096662 0.10075086 0.21784621 +H 10.49790520 11.66006500 8.96484020 -0.85522397 0.05428281 -0.77069841 +H 10.72977640 9.22181720 9.03772880 -0.19706919 0.15211120 -0.00600688 +H 9.23825120 8.28810440 9.13477700 -0.54748031 -0.36718843 0.32976889 +H 8.25763980 11.37786700 6.74902920 -0.08971787 -0.08990137 -0.13199395 +H 9.84714100 12.33968020 6.62605720 -0.93247764 -0.55324943 0.39012759 +H 10.23771540 8.28050620 6.70730040 -0.28917164 0.80141586 0.74217937 +H 8.60597900 8.94063140 6.84820900 -0.59530375 0.07441080 -0.15199036 +O 8.16709340 9.94269000 11.89249280 -1.72985017 1.86079228 -3.10967255 +O 10.11469720 10.36406500 6.57787180 -0.53290383 -1.28578315 0.14277264 +O 8.96682960 10.33473120 9.15143660 -1.44988828 -2.40443713 1.36851966 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=1.0 energy=-157.84680267 stress="0.0006189050926887674 0.0001744943137794662 0.000163948123190589 0.0001744943137794662 0.0003631007483491548 4.542766325204388e-05 0.000163948123190589 4.542766325204388e-05 0.00041167127983097334" free_energy=-157.84680267 pbc="T T T" +C 10.43503920 10.38371140 12.26496600 0.71534566 -1.35731504 -1.19280855 +C 11.57139980 9.44095300 12.75750140 -0.17520180 -1.51051159 -3.08915610 +C 9.00156880 9.77600680 12.38344040 1.72489646 0.43768426 1.72981695 +C 12.99624260 9.97168840 12.58445800 -0.32443612 0.34256972 -1.89750710 +C 9.90066220 10.90734520 7.02079840 2.01549749 1.83272292 -2.45185068 +C 9.68179720 11.24438660 8.41609720 -0.39941624 1.08464206 2.61860978 +C 9.70474760 8.62875800 7.49557440 -2.24134814 2.06462192 -0.57796144 +C 9.42596860 8.97889220 8.95627120 -0.14937733 -0.24379650 -1.11800545 +H 10.46855020 11.30346080 12.81822580 0.00750994 0.90699462 0.27480191 +H 10.67086820 10.58956300 11.16761460 -0.35278028 0.07874298 0.99505131 +H 11.49265360 8.42256500 12.11932240 0.06315603 1.79917392 1.22214221 +H 11.43845460 9.15469000 13.75462400 -0.47511923 -0.53439755 1.95951230 +H 9.06067160 8.73491060 12.01237180 -0.43266010 -0.02610396 -0.14172015 +H 8.81564880 9.74628920 13.50628620 -0.25268459 -0.18589369 -1.03690822 +H 13.13810000 10.21794640 11.45777820 0.02046641 -0.11872035 1.55166443 +H 13.11259720 10.89266380 13.17114560 0.29277383 0.05596858 -0.03677720 +H 13.77286140 9.23048080 12.84152960 -0.17889945 0.15764052 0.14009528 +H 8.23085720 10.57965280 10.85994340 0.17161913 0.11187875 -1.89732783 +H 10.62818540 11.72597800 6.53866280 -1.03240453 -1.60672807 0.92130933 +H 9.00943860 11.00350040 6.39082880 -0.59566713 -0.22853352 0.05593497 +H 8.70945180 8.58821960 6.90623080 0.88169822 -0.11015845 0.81198483 +H 10.18812180 7.71179940 7.37661220 1.08454340 -1.72228203 -0.15288199 +H 10.65216160 11.34089060 9.02287980 -0.80748808 -0.18176799 -0.74147366 +H 9.10876660 12.19570460 8.55032160 0.42684700 -0.32524198 -0.22405194 +H 8.74490860 8.24401740 9.35672840 -0.52803020 -0.33230997 0.43866939 +H 10.33558880 8.97992060 9.52950460 0.97490131 -0.18269993 0.49777147 +O 8.04883600 10.60942900 11.78909380 -0.78767045 -0.12207809 1.47274904 +O 8.83156140 10.26154740 9.05893520 -0.21286793 0.30747495 -0.03900367 +O 10.50121280 9.64009400 6.87156380 0.56679671 -0.39157649 -0.09267924 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=1.0 energy=-158.06995562 stress="0.0008142971212178608 3.391421975241945e-05 0.0001141978591028508 3.391421975241945e-05 0.0004357168934667306 0.0004442394182762501 0.0001141978591028508 0.0004442394182762501 0.0006569591244406205" free_energy=-158.06995562 pbc="T T T" +C 10.64987860 10.26014120 12.25665300 -0.36259834 -1.45138886 0.52343193 +C 11.69684140 9.12284600 12.47589000 1.67663262 3.14555517 -1.49919858 +C 9.25526960 9.66740740 12.03414480 0.34498167 -0.35105346 -1.83060637 +C 13.15141140 9.78993020 12.55861920 -2.23171825 -0.24730080 2.23923744 +C 8.29851920 10.83449980 7.93639780 -2.46504638 0.97235458 1.12787506 +C 8.32845720 9.36338460 7.72656600 1.04923989 -1.95701113 1.17354601 +C 10.56079600 10.93177960 8.48717360 0.66957449 -0.45603025 -0.17651575 +C 10.69304720 9.42445780 8.24389200 -2.33881558 -0.18358532 0.67402552 +H 10.59645760 10.93661120 13.12818800 0.22220624 0.03057445 -0.16278525 +H 10.89237160 10.82812740 11.36454820 0.33488352 0.39905895 -0.27937088 +H 11.72045860 8.44571780 11.62611460 -0.27047988 -0.41068582 -0.24641613 +H 11.54353040 8.61258580 13.37024720 -0.57392390 -1.19925965 1.69954088 +H 9.30230980 8.84467860 11.24515700 0.28315109 0.27073617 0.76741811 +H 8.87202880 9.23807560 12.93489640 -0.42918842 -0.44373258 0.89396510 +H 13.34923160 10.30939880 11.65875760 0.49921772 0.71949670 -1.10063111 +H 13.16307980 10.49859100 13.45163720 0.03704291 -0.47776460 -1.01704740 +H 13.87681740 9.03205080 12.77777800 0.79616522 -0.58729665 -0.09321377 +H 8.64158780 10.93580400 10.70243620 -0.11107554 0.00118757 0.02262090 +H 7.26655840 11.16378580 8.33398060 1.13815177 -0.50290752 -0.45878924 +H 8.43023440 11.36899020 6.99950100 0.41193624 0.32396947 -0.47809988 +H 10.84387700 11.41761140 7.50761180 -0.42718434 0.24558774 0.78347736 +H 11.27827040 11.18594960 9.30428420 -0.38695844 0.27022807 -0.47478625 +H 8.08799160 8.79611900 8.71930980 0.18640598 0.82708381 -1.24313599 +H 7.66766900 8.97711380 6.93448120 -0.10732261 0.32026022 0.10137736 +H 11.64212760 9.13042020 7.85459280 0.92585723 -0.11116996 -0.54731917 +H 10.54765340 8.91240560 9.23093220 -0.01989529 0.00248743 -0.36978906 +O 8.29750740 10.59583400 11.55952100 -0.23886374 0.57538512 0.16703030 +O 9.66875120 8.94460020 7.29572300 0.31875107 0.58776078 0.69886306 +O 9.22109880 11.27997820 8.94253700 1.06887305 -0.31253962 -0.89470420 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=1.0 energy=-157.82604787 stress="0.000602232723579635 -0.00023234230556561623 -2.488002850777836e-05 -0.00023234230556561623 0.0005629226005992161 -0.0003549844334365661 -2.488002850777836e-05 -0.0003549844334365661 0.0008144385226071076" free_energy=-157.82604787 pbc="T T T" +C 10.27715340 10.24115460 12.60959020 -0.40125186 0.10008195 -0.84575377 +C 11.45499340 9.24663280 12.61666440 0.25046380 1.45286254 0.98824714 +C 8.93883880 9.49406040 12.78761240 0.57891124 2.55875254 0.80320344 +C 12.78669700 9.95153160 12.35558420 0.86750780 -0.01871926 -0.01288201 +C 8.98140880 10.57736540 8.68488700 0.57017692 1.41486027 3.45633288 +C 10.01560980 9.50944360 9.04423320 0.45802556 -0.38119799 -0.31296750 +C 9.68298780 10.62075260 6.50965720 2.20710715 0.97495355 -1.50306711 +C 10.74669020 9.51090640 6.76618600 -1.53655206 0.79575193 0.02620384 +H 10.36482680 11.04027360 13.36728460 0.07284867 -0.26022618 0.12345578 +H 10.23848500 10.81903280 11.62032240 0.11769503 -0.69058660 0.79863789 +H 11.25487500 8.52951900 11.83602580 0.03686865 -0.84301372 -0.22048762 +H 11.52830540 8.79159120 13.64070500 -0.24952788 -0.17693270 -0.75470507 +H 8.83657340 8.72425680 12.09297280 -0.23703425 -1.58000589 -1.75584394 +H 8.89435980 9.03252960 13.74977560 0.08138203 -0.46056553 1.11566995 +H 12.79517180 10.50178840 11.38920240 -0.01085630 -0.27708353 0.21385720 +H 13.02116560 10.70236980 13.13907320 -0.22972680 -0.14330859 -0.12964738 +H 13.66042400 9.24289220 12.37246540 -0.60282651 0.35020824 -0.18004685 +H 7.78893820 10.86542160 11.85649120 0.10787379 -1.22298069 2.32003939 +H 8.86105340 11.27683560 9.63045540 0.14169289 -1.01446103 -1.43067473 +H 7.98965940 10.16543020 8.51403220 -0.42373357 -0.42093402 -0.45407257 +H 8.76413620 10.20801420 6.14374820 -0.95990485 -0.60915104 -0.31161406 +H 10.08598740 11.33165800 5.70473760 -0.46341619 -0.68060640 0.84799375 +H 11.01291040 9.93319180 9.36417640 -0.78418567 0.18106514 0.14090419 +H 9.65914260 8.77691980 9.82691600 0.17827471 0.61998120 -0.63685354 +H 10.84446500 8.86182940 5.86088060 0.06847008 0.20163946 0.63484195 +H 11.67955780 9.98845700 7.05341340 0.74185197 0.26593881 -0.19048495 +O 7.81782640 10.38533260 12.78469880 -0.36336844 1.22634394 -2.43156606 +O 10.29754620 8.73941200 7.86773140 -0.24977158 -1.43746936 0.04816265 +O 9.44393700 11.41308020 7.66182320 0.03300564 0.07480295 -0.34688290 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=1.0 energy=-157.76463565 stress="0.0010317685881439122 0.0003731389175442399 -0.00022069849566487944 0.0003731389175442399 0.0004789168809721281 -3.419453216877199e-05 -0.00022069849566487944 -3.419453216877199e-05 0.00041009808873126703" free_energy=-157.76463565 pbc="T T T" +C 10.34536460 10.23198720 12.33991420 -0.70051330 -1.34901512 -1.23402557 +C 11.45777060 9.21516960 12.39846100 2.81208187 0.88612426 -1.76814903 +C 9.00638960 9.50157440 12.21137820 -0.48370134 -0.17586585 -0.52108548 +C 12.91356180 9.98066520 12.28161460 -1.66251631 -3.14298721 0.72956596 +C 11.12554280 9.92060220 8.23537360 1.97685496 -0.12965559 0.83794054 +C 10.20858620 8.78466660 7.81276900 -0.86458579 0.85381145 0.15810437 +C 9.34699520 11.42664700 8.44271780 -0.62674863 0.03681053 -3.16727150 +C 8.37982900 10.31650640 7.96154840 -0.29308553 -0.39502638 -0.24631077 +H 10.29044620 10.85023080 13.19839800 0.17254936 0.80450747 1.27474889 +H 10.49001940 10.90442400 11.47686340 -0.07276986 -0.04478085 -0.07612413 +H 11.48720200 8.51474640 11.48908280 -0.56447905 0.53533809 1.20527828 +H 11.45312340 8.67020320 13.33553540 -0.07426204 -0.49405405 0.24875045 +H 8.94488040 8.89724300 11.28960120 0.63463458 -0.43481561 0.10181034 +H 8.77946680 8.83880400 13.08811240 0.33732229 0.38865990 -0.43773547 +H 12.99269500 10.48514320 11.35205780 0.15255799 0.66821765 -1.02846255 +H 12.96298240 10.61540980 13.11632080 0.27385781 1.42468313 1.16180721 +H 13.71665420 9.22277980 12.41038120 -0.18634820 0.29574631 -0.29155869 +H 7.90106340 10.88486800 11.31302840 0.26705849 0.37454558 -0.88238374 +H 12.13938980 9.84721540 7.73010920 -0.80433785 -0.17553956 0.43725380 +H 11.30960300 9.88533400 9.36585200 -0.20111614 -0.20466974 -0.92971700 +H 9.34984600 11.38708400 9.48988880 0.16502078 0.25423537 2.04189122 +H 9.00103200 12.39811320 8.01873960 0.21198379 -0.24630606 0.51947855 +H 10.16098400 8.75484060 6.69407280 -0.31029907 -0.02863214 0.40280905 +H 10.56963200 7.80870620 8.18161100 -0.18145627 0.20929646 0.07972353 +H 7.35867020 10.36073320 8.42667240 0.60208945 0.41963184 -0.18872216 +H 8.22596880 10.28968320 6.83177900 0.33041730 0.23914978 0.85747413 +O 7.88816220 10.36883660 12.11420700 -0.90829422 0.26303710 1.49611703 +O 8.86961040 9.04453900 8.41267320 1.18655826 -0.66152932 -0.83193277 +O 10.68588120 11.23351400 7.91360900 -1.18847333 -0.17091747 0.05072551 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=1.0 energy=-157.83419859 stress="0.00037028552426621457 -0.00010558707935429137 -0.00010193024157252763 -0.00010558707935429137 0.00033772660452991674 -9.198198131640095e-05 -0.00010193024157252763 -9.198198131640095e-05 0.00016661415884767353" free_energy=-157.83419859 pbc="T T T" +C 10.30376500 10.33174580 12.64529700 -0.77072139 -2.25634878 -2.20278017 +C 11.44571820 9.31320560 12.52722940 -0.12815785 -0.35800877 -0.83927026 +C 8.91011560 9.61123680 12.81875620 1.11843773 1.52172225 -1.79418722 +C 12.79525820 9.99374640 12.32041160 0.42766174 -1.42556256 -3.74222398 +C 10.32931680 10.08576680 6.44909160 -0.59292077 1.42656756 1.11303821 +C 11.06122860 10.64748340 7.67556760 0.67653033 -2.95219809 -0.49219874 +C 8.60065720 9.44183100 7.83513340 -1.25103176 -1.71748725 0.38019254 +C 9.33435800 9.91295660 9.04363300 -0.23556865 -0.26502337 1.52065404 +H 10.44892320 10.95425800 13.47161640 0.33812273 1.41307021 1.41591303 +H 10.35426720 10.90314180 11.66870080 -0.44552640 -0.08447375 0.86119662 +H 11.22069200 8.53470220 11.70978560 0.29088916 1.04601367 0.71800000 +H 11.52739140 8.72652440 13.43051060 -0.11565085 -0.44212143 0.73566293 +H 8.78471940 8.88542400 11.98449620 -0.06666487 0.07589710 0.10643534 +H 8.88073260 9.06124200 13.73017680 -0.14704522 -0.43705225 1.10849832 +H 12.80709840 10.60261820 11.31224940 -0.05893258 -0.80795790 1.68881752 +H 13.05715700 10.62300220 13.11275460 0.46532265 1.21470095 1.44038264 +H 13.61020000 9.20417000 12.18058740 -0.72377722 0.85763951 0.27136528 +H 8.00049780 11.18091520 12.08762800 0.06636364 0.22734997 -0.28096232 +H 11.02325660 9.73967860 5.71822400 0.62971597 -0.25529480 -0.89284132 +H 9.68384160 10.90464760 6.10409740 -0.03852547 0.28123868 -0.69808968 +H 7.88399980 10.21105320 7.52503800 0.03198643 0.43750525 -0.53621700 +H 7.95246920 8.54909000 8.10008060 0.64189603 0.58002017 -0.21033182 +H 11.71744320 9.78463040 8.00117220 0.00919860 0.47594895 0.05534634 +H 11.69306000 11.46244060 7.41587680 0.52195841 1.14790958 -0.14693276 +H 8.61664880 10.26251660 9.85814720 0.61993403 -0.09163795 -0.91976840 +H 9.91535080 9.08099120 9.51837440 -0.04234966 0.11668444 -0.29384932 +O 7.85376200 10.58237720 12.83125500 -0.23785635 -0.52667341 0.49944254 +O 10.20370880 10.97418740 8.71249780 -0.54990028 1.32743421 0.87001021 +O 9.48741780 9.01636960 6.80375440 -0.43338813 -0.52986218 0.26469740 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=1.0 energy=-159.34266018 stress="0.00041607477062493913 2.120830472674939e-05 0.0003599283016076326 2.120830472674939e-05 0.0011296962310536295 -0.00044310007447588394 0.0003599283016076326 -0.00044310007447588394 0.00028027291384128533" free_energy=-159.34266018 pbc="T T T" +C 10.34855120 8.10620600 10.80113240 -0.77384518 -2.37513157 -1.77707499 +C 11.36422320 6.91164540 10.96621140 0.38417525 2.47261464 -1.21931312 +C 8.94523520 7.64455000 11.14623740 -1.35217932 0.66394267 0.62864433 +C 12.76338260 7.45806540 10.47444700 0.21912399 -1.99528278 2.50103739 +C 9.65100880 12.64517280 9.13439160 1.01533517 -1.23990590 1.38032369 +C 9.39950640 11.88080860 7.83916540 1.56445821 3.16359866 -1.39034100 +C 10.33718820 11.66919480 10.22226200 -0.53870444 0.13622118 -1.79351930 +C 8.72309360 12.86253480 6.76739660 3.40616171 -0.55258244 0.08876528 +H 10.60447680 8.95273300 11.38962760 0.41553182 0.91843376 0.72703178 +H 10.29546300 8.42017360 9.70943300 0.42529097 -0.14758635 0.85438369 +H 11.08876340 6.11078420 10.28467420 -0.29128105 -0.44072854 -0.04906547 +H 11.34311300 6.55984800 11.99755220 0.26301781 -0.12632711 0.24500039 +H 8.55062440 6.73413120 10.63443320 0.49977634 0.39364037 -0.34792815 +H 8.86797460 7.36891680 12.21008900 0.15582674 0.12037949 0.13255841 +H 12.71459680 7.69784740 9.43217300 -0.00043307 0.52501001 -0.76685629 +H 13.09631940 8.30459680 11.14281520 -0.12328424 -0.57702309 -0.81739051 +H 13.48536800 6.57433440 10.59031700 -0.40257161 1.20354246 -0.15665081 +H 7.82626240 8.96946120 10.10918960 0.05534205 -0.02205279 -0.60132345 +H 10.31779780 13.52666280 9.03192400 -0.19683041 -0.26019298 -0.22979750 +H 8.71203960 12.99326920 9.55296700 -0.52717672 0.25752105 0.25001437 +H 8.77439500 11.05516920 8.01584920 -0.84742612 -1.53977224 0.15389281 +H 10.41935340 11.60078640 7.45007320 -0.85616312 -0.32344382 0.09099387 +H 9.70178060 10.72726580 10.31612040 0.47748416 0.90482604 0.17272829 +H 11.31417200 11.36432120 9.81598000 -0.02495371 -0.14010491 -0.11213703 +H 7.81330080 13.19552240 7.15749100 -1.79906494 0.70844037 0.46374185 +H 9.42373040 13.76342100 6.58436340 -0.96697097 -1.10829817 0.32655442 +H 8.61510920 12.35461780 5.80473300 -0.27141881 -0.03771424 -0.12293322 +H 9.81827920 12.34636880 11.88963260 -2.00116261 0.36965133 1.52335706 +O 7.94946200 8.73787100 11.03531860 0.55673091 -0.68948957 0.66624809 +O 10.63730220 12.29813660 11.45057680 1.53521119 -0.26218554 -0.82094491 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=1.0 energy=-159.38356434 stress="0.0007968444948113926 -0.00036987774775049326 0.00017208090320425178 -0.00036987774775049326 0.0006021508973949947 -0.000325994639554286 0.00017208090320425178 -0.000325994639554286 0.00026480214134454064" free_energy=-159.38356434 pbc="T T T" +C 10.15906160 8.20549740 10.78261140 0.23728549 -0.05651107 -1.41992090 +C 11.33227620 7.17183280 10.87730360 -0.53804637 3.84396746 -0.31183215 +C 8.81129820 7.60175600 11.20514820 0.35998395 0.25265762 -2.56087110 +C 12.61949900 7.80266240 10.41046660 1.15102781 0.07337092 -1.33212588 +C 10.19298020 12.10597760 9.42751360 -0.78128869 -2.27586320 -1.63976302 +C 8.75116760 11.80529560 9.90326620 0.30652811 2.80077709 0.95879372 +C 10.26865920 11.88870260 7.89033320 -0.69335245 0.61896208 -1.08374194 +C 8.64882720 11.89184420 11.43163720 0.90184979 0.34730274 0.15493438 +H 10.40806500 9.09836760 11.40244960 -0.19088680 -0.28805658 -0.26730861 +H 10.09110860 8.55448360 9.65963360 0.08819691 -0.38793609 1.74083715 +H 11.14564680 6.37597920 10.27028760 -0.83466376 -2.61848461 -1.87521106 +H 11.41796900 6.81531020 11.85741380 0.21029788 -0.58126855 1.92584207 +H 8.62252680 6.69185820 10.56451180 0.02755287 0.42272910 0.33029416 +H 8.91481400 7.25656080 12.19426380 -0.32219468 -0.31563876 1.73037141 +H 12.60216480 8.13700620 9.29711180 -0.14898085 -0.61760251 1.47011327 +H 12.89387020 8.70934900 10.97199620 0.02086501 -0.11350755 0.15216200 +H 13.43679880 7.04191380 10.51607760 -0.18892569 0.63124196 -0.14147168 +H 7.59707340 8.80417020 10.23309680 -0.14258280 0.62364369 -2.57378405 +H 10.52340040 13.10206100 9.62825600 0.21815301 0.89536881 0.50647297 +H 10.88419300 11.34470360 9.87420620 -0.19576858 0.54888801 0.05790802 +H 8.35958340 10.87493100 9.60291260 -0.19029968 -1.57204666 -0.75742736 +H 8.03376300 12.58569560 9.48752200 0.69331595 -0.62155801 0.15473610 +H 9.95330820 10.83359880 7.59866880 0.42855039 0.69308430 0.38241291 +H 9.50247840 12.56595260 7.31960080 1.23104785 -0.81570811 0.96868980 +H 9.30259360 11.13307620 11.94043540 -0.33604982 0.56520465 -0.30800849 +H 8.91525420 12.92593040 11.78047280 -0.01400097 -0.69228297 -0.10063866 +H 7.63681360 11.69941220 11.74059860 -0.74336915 -0.18202188 0.35618873 +H 12.23984000 11.67517240 7.79730500 -0.47636375 0.43383502 -0.40583679 +O 7.72021980 8.52184540 11.10631320 0.25956775 -0.90632220 3.10983097 +O 11.57321400 12.22858940 7.31430120 -0.33744873 -0.70622470 0.77835403 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=1.0 energy=-158.20391985 stress="0.0007992676608653707 -7.05352946316067e-07 0.00017453953351308322 -7.05352946316067e-07 0.0005758509630101326 0.000168827510330876 0.00017453953351308322 0.000168827510330876 9.202230146535415e-05" free_energy=-158.20391985 pbc="T T T" +C 10.61875520 8.71788020 11.11867400 -1.05777993 -1.84356400 -0.71150748 +C 11.26379520 7.28878860 10.87983840 1.50682642 2.85800866 0.78410652 +C 9.10819980 8.49677840 11.53069540 1.50297251 2.98737195 -1.11338363 +C 12.71591220 7.51095120 10.37380480 1.00343922 -3.03330723 2.27285375 +C 9.44891320 11.66306640 9.11710800 0.98024498 0.06549943 1.32117024 +C 9.01255540 11.72276000 10.60880400 1.99415019 -1.19144126 -1.11668084 +C 10.62221800 12.63840660 8.86901820 0.62024945 -2.33128602 -1.36915810 +C 8.01987540 10.69107600 11.00761560 -0.56257889 -1.86139086 -0.02308043 +H 11.14476980 9.26301520 11.88194540 0.34383764 0.28980120 0.70887195 +H 10.73225160 9.29873960 10.17429180 -0.30019443 -0.19432744 0.34575876 +H 10.66776940 6.79837160 10.14893740 -0.55906605 -0.91160304 -0.74097162 +H 11.30295080 6.75642920 11.83455720 -0.23632061 -0.31140988 0.02969787 +H 8.57796320 8.13222240 10.66191680 -0.52262385 -0.39840374 -0.54327100 +H 9.07804680 7.77817560 12.32118820 -0.31471206 -0.41007537 0.96150005 +H 12.75066500 7.96464900 9.44007740 0.01591112 1.06724854 -1.98671666 +H 13.38869000 8.07374240 11.08494300 -0.80730404 -0.24559982 -0.39753721 +H 13.24974240 6.47097880 10.26594300 -0.76685220 1.52664943 0.03149986 +H 7.56646000 8.68060640 7.62595120 0.80415940 -0.02294386 -0.05964255 +H 9.79844200 10.62576440 8.86663860 -0.20408063 0.64148881 0.09146100 +H 8.60849220 11.89170540 8.45847100 -0.23003138 0.15018409 -0.20184464 +H 8.69249280 12.68419480 10.85678120 -0.93054547 1.98608489 0.27306837 +H 9.90817120 11.59966180 11.26400740 -0.22462600 -0.16404102 -0.32983137 +H 10.37794300 13.66775800 9.01197800 -0.32334961 1.07715873 0.47420529 +H 11.55262080 12.34737200 9.45638860 -1.04623365 0.36942228 -0.30081312 +H 7.60311440 10.07945100 10.16162740 0.11501629 0.62849529 0.05624286 +H 8.34146440 8.66500560 7.56552560 -0.79891726 0.02147009 0.06284906 +H 7.20392260 11.13094680 11.55291180 -0.87451845 0.51176829 0.09120079 +H 10.34722200 12.74429280 6.84033600 0.90795961 -0.38111608 1.16090855 +O 8.49650920 9.75690640 11.96948460 0.53643445 -1.54564573 0.98336433 +O 11.06013580 12.44074280 7.48533180 -0.57146677 0.66550367 -0.75432061 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=1.0 energy=-159.46909464 stress="0.0004166080950967276 0.00012136176965490272 3.635662213752358e-05 0.00012136176965490272 3.9297465199911626e-05 9.691051409954515e-05 3.635662213752358e-05 9.691051409954515e-05 0.00039804408685077723" free_energy=-159.46909464 pbc="T T T" +C 10.11102900 8.12673460 10.87037100 0.43461391 0.78939222 0.34468501 +C 11.19238280 7.09120920 10.95634500 1.30389859 -1.32561030 1.46688101 +C 8.73717540 7.70172260 11.36665600 0.64129385 -1.14526088 -2.71496906 +C 12.59068920 7.56765760 10.46086260 0.13097119 -1.79675065 1.75632387 +C 10.01863580 12.33327120 8.88844180 -0.22560999 1.05013021 -2.66831904 +C 11.06636780 11.36101060 9.32307640 1.43830525 2.43014317 1.23265389 +C 8.64021880 11.93361320 9.26428660 -1.56604484 0.43088564 1.95190883 +C 12.48277660 11.81969640 8.86825440 -0.01058344 -1.82967979 -1.18383678 +H 10.46011840 9.04659220 11.41633500 -0.34439663 -0.45680343 -0.21188601 +H 10.05761220 8.40992960 9.82822800 -0.33933936 0.38672962 -0.77533884 +H 10.94391340 6.12907040 10.47523160 -0.26132377 0.20320660 -0.33455178 +H 11.30089620 6.76642680 12.04233220 0.00411551 0.36786738 -0.73165309 +H 8.40520560 6.80984280 10.73983080 0.33781000 0.33718654 0.59372447 +H 8.81603560 7.39898340 12.36649820 -0.07527660 -0.56187597 1.86944054 +H 12.55650200 7.84569360 9.43946420 0.12677885 0.36707559 -1.35022379 +H 12.89447900 8.39903080 11.07331680 0.21089369 0.88542711 0.22503961 +H 13.42119960 6.79059980 10.64517880 -1.19663362 0.70861778 -0.46274778 +H 7.68180880 9.05344900 10.38586600 0.20307162 -0.25857432 0.21547311 +H 10.18503680 13.37420380 9.22277780 0.22331249 -0.18080605 0.11408038 +H 10.05609920 12.39903580 7.71352280 -0.04926293 -0.03094599 1.53013178 +H 10.79218180 10.39362700 9.00028200 0.00480652 -1.46678760 -0.40289783 +H 11.09851640 11.40739180 10.43085880 -0.16426919 -0.48794533 -0.07345636 +H 8.38912200 10.94335020 8.90760120 0.01149283 -0.85514576 -0.33749055 +H 8.51954940 11.88914400 10.40615020 0.23774029 0.03324746 -1.18070863 +H 12.52070660 11.78827160 7.70996520 0.20980967 0.12814760 1.54662697 +H 12.76107420 12.82105000 9.21892300 -0.16178580 0.01724435 0.02317467 +H 13.21935240 11.06277680 9.28659180 -0.38186329 0.80792748 -0.57838064 +H 7.64323580 12.96717800 7.93084220 0.15857592 0.26413309 -1.97193707 +O 7.77584280 8.69009800 11.28961520 -1.20947918 1.47402342 0.14076680 +O 7.57875500 12.83351860 8.85726560 0.30837847 -0.28519920 1.96748633 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=1.0 energy=-159.49811649 stress="0.0006537518001461029 -0.00038970883852257993 -5.095817710736127e-05 -0.00038970883852257993 0.0005498519380217385 -0.00020681690501422154 -5.095817710736127e-05 -0.00020681690501422154 -0.00015121421499648935" free_energy=-159.49811649 pbc="T T T" +C 10.29022400 8.05855640 10.34633280 1.10915620 -0.46087112 1.66075750 +C 11.35564480 6.98414300 10.75663320 0.44569126 2.42485658 1.60629158 +C 8.90167000 7.68219640 10.84017120 -0.92733751 0.48474508 -2.12227820 +C 12.77688060 7.46415960 10.41013760 -0.15363349 1.29590101 2.59195462 +C 9.69712380 11.85096740 9.20261780 1.64682073 -2.23849816 -2.08966182 +C 10.35884920 12.89794460 8.26038320 -0.07163110 1.92119776 3.99395885 +C 9.50008140 12.21293820 10.61456680 1.17213330 3.01097263 0.78235058 +C 10.56394240 12.48581960 6.89347720 0.51818683 -0.98795844 -2.51264227 +H 10.60241280 9.04963460 10.79037480 -0.23412312 -0.68112517 -0.32439966 +H 10.35750060 8.14050940 9.27688260 -0.42299566 0.23290378 -0.89224565 +H 11.20948120 6.05767460 10.27616360 -0.63529817 -1.50135072 -0.55091508 +H 11.28887380 6.87640680 11.89728440 0.11107767 -0.25894315 -1.24998936 +H 8.62436160 6.68904900 10.35668660 -0.04501948 0.94201677 0.61064223 +H 8.82685160 7.60214700 11.92600480 0.13062883 -0.08968223 0.34553366 +H 12.95738760 7.71957220 9.40506620 0.04239535 -0.05589749 -1.80595677 +H 12.98097360 8.45319180 10.94715020 -0.23253906 -0.90996196 -0.31769030 +H 13.54792860 6.78841220 10.78223880 0.18732105 -0.32559731 -0.10912965 +H 8.19021980 9.50648200 10.66751380 0.97540482 2.74286553 1.08804056 +H 8.77709980 11.50808800 8.75820100 -1.04823252 0.05677814 -0.26246343 +H 10.30737500 10.86077840 9.09201020 -0.46710786 1.37034764 0.49912359 +H 11.34673740 13.18403540 8.76749280 -0.83900146 -0.20103596 -0.59790648 +H 9.73125280 13.85356580 8.34245160 0.58165986 -0.83742981 -0.26436079 +H 10.48445740 12.56762840 11.06708380 -0.53799607 -0.23477923 -0.38703448 +H 8.83621260 13.12819440 10.65658660 0.18374034 -0.47086463 0.02172981 +H 11.19546480 11.57288440 6.81289880 -0.14829604 0.18242772 0.13351428 +H 9.61087080 12.22510600 6.40008140 0.04691923 0.09839528 -0.08260853 +H 11.08161160 13.24732300 6.26587520 -0.32090805 -0.15684031 0.29108399 +H 8.78877440 11.41978060 12.26763460 -0.06612277 0.38794730 0.51930926 +O 7.91247760 8.68446900 10.34613560 -0.32127905 -3.88482497 -0.55430744 +O 8.99157960 11.17243640 11.36425680 -0.67961407 -1.85569457 -0.02070062 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=1.0 energy=-159.36419555 stress="-7.57352519221082e-05 -3.13577787540763e-05 -0.00026543922466403777 -3.13577787540763e-05 0.00011834617203771397 -0.000257932018627044 -0.00026543922466403777 -0.000257932018627044 0.0010437222015916212" free_energy=-159.36419555 pbc="T T T" +C 10.23472480 8.00235540 10.79806160 1.95539271 -1.95241932 0.96101616 +C 11.31613360 6.84481600 11.09902560 0.21622284 3.04197927 0.96693653 +C 8.85791540 7.59696800 11.20097560 0.04216872 -2.49508866 0.05720857 +C 12.75857740 7.25008440 10.70735660 -2.70564228 2.75653886 -1.75460384 +C 9.56490540 12.45102000 8.88440360 0.33346836 0.79374687 -1.67117835 +C 10.86964820 13.06420260 9.37403240 1.56710370 -0.00423718 1.24274299 +C 9.43911880 10.99177800 9.20792180 2.83528009 0.09481782 -2.54936790 +C 11.06505240 14.55590140 9.01945120 -0.45136775 0.43285427 0.65537102 +H 10.49628380 8.87196080 11.37498880 0.38732476 0.79588189 0.32653406 +H 10.32342760 8.23323440 9.75089780 -0.19923073 0.26324224 -0.84523900 +H 10.97345060 5.97787460 10.63409380 -0.43795568 -1.87323806 -1.03794638 +H 11.31923860 6.67292060 12.18398860 -0.18422081 -0.15464470 0.14795057 +H 8.56842600 6.64709760 10.62836140 0.17460689 0.59169996 0.31209348 +H 8.80793200 7.26774260 12.28921280 0.18704746 0.45113241 -0.79533102 +H 12.78060420 7.49594960 9.59704940 0.11495356 -0.35274803 0.84657034 +H 13.01303940 8.21958820 11.19498280 0.03687398 -0.47800414 0.01150409 +H 13.47158780 6.54102880 10.90605900 1.91442313 -1.97223115 0.63511783 +H 7.93759720 9.02134940 10.08746000 0.24438267 -0.99851775 1.76771658 +H 8.73303500 12.97206560 9.33922780 -0.58076328 0.45416015 0.20149597 +H 9.48974720 12.64544260 7.73347020 -0.00094783 -0.42270487 1.51152738 +H 11.77941920 12.52731520 8.94192720 -0.95171404 0.19654560 0.39296833 +H 10.96675260 12.92940860 10.53215820 -0.20699176 0.16874641 -1.63998804 +H 10.30752240 10.44455260 8.70181320 -0.36191085 0.45814502 0.59103906 +H 9.51060980 10.81082000 10.22141060 0.38179506 -0.23551658 2.61812470 +H 11.09725920 14.69962340 7.93348860 -0.14950548 0.01358833 -0.17499970 +H 10.24729980 15.20721000 9.44235320 0.41277680 -0.51337562 -0.37679475 +H 12.00970260 14.99300920 9.41226060 -0.22908250 -0.42003966 -0.02565770 +H 8.14013700 10.48303260 7.82065400 0.21182274 -0.22821852 2.02750598 +O 7.93937940 8.59265180 11.03212780 -1.74841399 2.33401944 -1.60410311 +O 8.27629180 10.38743860 8.83197440 -2.80789648 -0.74611429 -2.79821384 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=1.0 energy=-159.34201483 stress="0.0004056527798261579 0.00010226433083150879 -0.0003968794711799605 0.00010226433083150879 0.0007208665542899426 1.8700091869421942e-05 -0.0003968794711799605 1.8700091869421942e-05 0.0001178445606737941" free_energy=-159.34201483 pbc="T T T" +C 10.35134140 8.28418500 10.81893460 -1.19308997 -0.72091487 2.37998789 +C 11.38080200 7.16155580 10.97934920 1.18040706 0.82539176 -2.68936168 +C 8.94395660 7.76562820 11.40310860 0.98658046 2.65019704 -4.05190181 +C 12.80395780 7.68529000 10.45289080 -1.75575578 -1.19310920 -0.94123103 +C 9.78027220 11.70122420 9.25834040 -0.35394138 -0.74229174 -1.28717681 +C 8.60334420 12.06460000 8.29326220 -0.05393229 -2.17502327 1.73485295 +C 10.91388260 12.70949440 9.20416760 -2.37474719 0.59622141 0.26902570 +C 7.45992980 11.02133260 8.44339660 0.03340374 0.86423247 -0.30224916 +H 10.61280220 9.19198460 11.42895640 0.02977192 -0.50980075 -0.43146055 +H 10.24927820 8.58691120 9.78665220 -0.11990311 0.09716404 -0.61564774 +H 11.07876460 6.29246540 10.32241620 0.18710537 0.49510335 0.63173566 +H 11.48311220 6.82397420 11.98814760 -0.01838871 -0.29598122 0.99330635 +H 8.65306860 6.91791820 10.79888860 -0.45686010 -0.63507414 -0.39731707 +H 9.05239300 7.47889260 12.36460200 0.44256364 -1.00938959 3.47865068 +H 12.74358960 7.95358140 9.35267780 -0.05396142 0.00434786 0.99854059 +H 13.09778340 8.52508980 11.04689700 0.42507238 0.81630149 0.38076561 +H 13.54461420 6.89215040 10.51467840 0.37682423 -0.22156824 0.18785473 +H 7.86431380 9.18345060 10.45954700 0.22335469 -0.83656143 1.93950834 +H 9.45734640 11.55590980 10.30738800 -0.16039379 0.10929843 -0.23797726 +H 10.16612380 10.69245180 8.90508900 -0.09252458 0.71427566 0.36825396 +H 8.89477840 12.05234420 7.24962160 0.38226215 0.33622034 -0.38774334 +H 8.21865540 12.99977920 8.60905040 -0.45035152 1.48194928 -0.01507034 +H 11.20961140 12.82995000 8.18395940 0.39223772 0.37253269 -1.29605571 +H 10.51964140 13.71156800 9.58854380 0.50874497 -0.84509061 -0.39601288 +H 7.81895560 10.04581120 8.14190740 0.11991888 -0.63486705 -0.17688654 +H 7.04024440 10.94646940 9.45717400 0.14133588 0.16159735 0.10399884 +H 6.63230400 11.30219700 7.77480400 -0.09921759 -0.16379940 -0.00316890 +H 12.33366640 11.42164080 9.81004540 -1.06005505 1.85248360 0.12994258 +O 7.95427300 8.81135760 11.41299460 -0.24857221 0.52420440 -1.85645522 +O 11.94396520 12.34734560 10.01232000 3.06211161 -1.91804967 1.48929215 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=1.0 energy=-159.3130141 stress="0.0005136211946402657 0.0004584217061120656 0.00034659250596399667 0.0004584217061120656 -3.5678132646485314e-05 0.0002939556562527017 0.00034659250596399667 0.0002939556562527017 -0.00022223106078168536" free_energy=-159.3130141 pbc="T T T" +C 10.37179360 8.13122560 11.03444860 -1.39712642 0.63112168 -1.64154267 +C 11.42174080 7.09031300 11.14733400 -0.76444536 -2.80059935 -1.16235602 +C 8.95208920 7.78463900 11.55115960 1.29119114 -0.15549965 -0.26147036 +C 12.77864360 7.44146380 10.56207420 -0.60419063 2.08417276 0.18233842 +C 9.37565940 12.16485700 8.98688640 3.93669599 1.85002994 -3.93758289 +C 9.75256480 10.86232240 8.24497420 -2.31031748 0.48558695 -0.22497204 +C 10.69392100 12.85765680 9.50754540 -2.13508026 -0.66255617 0.88770611 +C 8.41797000 10.10510180 7.78369580 2.30843597 1.34468683 0.57004776 +H 10.70313800 9.05027020 11.48715020 0.15364582 0.77854011 0.58445238 +H 10.22959500 8.39969820 9.95061660 0.19742125 -0.14281861 0.38303510 +H 10.99215120 6.10373140 10.65464780 0.80736556 1.45903633 0.51234943 +H 11.50664720 6.78072640 12.17621080 0.31907224 -0.08527632 0.92368982 +H 8.55751800 6.89959460 11.03052700 -0.00590095 -0.22539123 -0.05150033 +H 9.04502980 7.58629720 12.59462200 0.01584238 -0.66201752 1.20427200 +H 12.70377100 7.73151020 9.49682300 -0.04889665 -0.17294322 0.10345693 +H 13.15206520 8.37979280 11.09017000 -0.06118625 -0.93849897 -0.41853824 +H 13.48968800 6.65150440 10.65525400 0.73626818 -0.71258850 0.17866224 +H 7.91908940 9.09827560 10.54360200 0.10094794 -0.23051841 1.49121438 +H 8.88254240 12.93037320 8.31457440 0.24922797 -0.77929478 0.23856287 +H 8.76323660 12.03391260 9.76126140 -2.66605836 -0.90370932 3.49639092 +H 10.38146600 10.23412960 8.87376500 0.05128370 -0.29581073 0.23915450 +H 10.33470260 11.12292740 7.36089900 0.18437764 -0.00109588 -0.30705588 +H 11.14079860 12.17146460 10.21001160 0.72164303 -0.81948520 0.28960687 +H 11.37632720 13.11960680 8.73731400 0.75510633 0.02277375 -1.09106631 +H 7.80334540 9.88909500 8.62950100 -0.58986110 -0.40819012 0.88870082 +H 7.83567960 10.72643180 7.12656560 -0.30052624 0.46576266 -0.55539360 +H 8.72819240 9.22394020 7.28129860 -0.01921875 -1.25827942 -0.62339290 +H 9.77585760 13.96920500 10.90168860 0.71091876 -0.13583763 -0.74129339 +O 8.05001620 8.85607960 11.51788100 -0.73339366 1.13295132 -2.00538403 +O 10.47317620 14.06696320 10.19898760 -0.90324177 1.13574868 0.84790809 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=1.0 energy=-159.39259391 stress="0.00028366249020227873 0.00013033666032133878 9.368904654534827e-06 0.00013033666032133878 0.0007349647939638691 3.712768569191695e-05 9.368904654534827e-06 3.712768569191695e-05 0.00045832382676595356" free_energy=-159.39259391 pbc="T T T" +C 10.15461760 8.24759820 10.81780240 -0.29036670 0.69786751 -0.32508479 +C 11.14872040 7.10113760 10.95433640 0.62857878 -0.10984897 -3.13831627 +C 8.75555300 7.81596360 11.23516220 0.76130039 0.46338272 2.96950990 +C 12.54611240 7.54145680 10.46654920 0.51692654 1.02013739 -0.01777002 +C 9.88906860 12.24153040 9.31081260 -0.13550354 2.50750683 -1.45305593 +C 11.27722260 11.71912920 9.21111460 1.16674892 -1.70005541 2.46193944 +C 8.99372040 11.63125360 8.30087140 -0.24991271 -1.24641286 -1.84330049 +C 12.18646460 12.29917460 10.32722900 0.83728673 1.30249633 0.37510085 +H 10.48422900 9.13868120 11.44678380 -0.33383342 -0.78727581 -0.59594469 +H 10.08582740 8.60733860 9.73099460 0.32198043 -0.33792516 1.02593543 +H 10.82441360 6.20253160 10.30644500 0.23470374 1.02548680 0.80754206 +H 11.27365680 6.74964020 11.93145040 -0.21901509 -0.56343347 1.96540504 +H 8.42243020 6.96663240 10.69676460 -0.60934742 -1.03831212 -1.25314277 +H 8.79596000 7.41983080 12.30437660 0.10333235 0.43066010 -0.80011619 +H 12.53013140 7.87190280 9.39616440 -0.00839450 -0.21782524 0.53526104 +H 12.94611360 8.42270600 11.06288640 -0.57462137 -0.58433254 -0.45380849 +H 13.34208880 6.78965640 10.57821500 -0.23925087 -0.28118366 -0.09605667 +H 7.69842060 9.13465280 10.36612260 -0.35988242 0.43049265 -0.04008952 +H 9.42972520 12.10681520 10.25522500 -0.30987533 -0.24494216 1.53726339 +H 9.87886600 13.39380580 9.11511120 0.15450273 -1.39682109 0.36843883 +H 11.75287500 11.90505040 8.26770000 0.15477130 0.11153412 -0.92658907 +H 11.28772400 10.57308260 9.40217440 -0.13374474 1.40236472 -0.55976672 +H 9.38366480 11.76007600 7.25103380 0.14195743 -0.00042990 0.50530590 +H 8.94711440 10.52558400 8.44131960 0.04153018 0.28624921 0.05533495 +H 12.23240660 13.45454540 10.26861700 -0.03023513 -1.37199841 -0.13803188 +H 11.78838260 12.12629460 11.37820020 0.42813442 -0.24054762 -1.01726607 +H 13.27786500 11.94324780 10.23227560 -1.42287615 0.28768192 0.28012504 +H 7.60185960 12.95743000 8.21716920 -0.14772702 3.61626338 -0.38121652 +O 7.80406320 8.87480680 11.29782720 0.03009779 -0.11526730 -0.60863461 +O 7.64495520 12.05007440 8.31151100 -0.45726534 -3.34551197 0.76102885 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=1.0 energy=-159.21291942 stress="-0.00016179561393834567 0.00019587886624091228 0.00033651316777471733 0.00019587886624091228 0.0004661914612304397 0.00026582962481835263 0.00033651316777471733 0.00026582962481835263 0.0006675263489152519" free_energy=-159.21291942 pbc="T T T" +C 10.33183600 8.28065120 10.71826880 0.11944628 2.33357455 -0.05966833 +C 11.30598480 7.16245180 10.93178760 0.50971121 -0.08405196 -1.10711947 +C 8.92856780 8.02914800 11.17266760 -1.28204234 -2.64046668 -0.98560868 +C 12.73026280 7.58167420 10.46876940 -1.04047302 0.64572521 0.75705403 +C 10.15534500 11.88684440 9.18686480 -2.28300084 -1.29407739 0.04455888 +C 9.53041960 12.88141900 10.15038540 6.24634354 4.12293121 -3.20199522 +C 9.07975920 11.40300600 8.15607260 1.78629007 0.40187160 -0.49922242 +C 10.55633560 13.22892280 11.23522060 -1.75345459 -0.71941532 2.42588954 +H 10.65882120 9.20502320 11.30890360 -0.00415681 -0.72221761 -0.72520676 +H 10.32502980 8.58896780 9.61236660 -0.01513418 -0.27306443 1.06233129 +H 10.92837320 6.27349740 10.36409840 0.40798199 0.22072189 0.35257164 +H 11.34836180 6.92365980 11.98313160 -0.06431802 -0.38518772 0.69398687 +H 8.49547660 7.15625560 10.57353840 0.52821776 0.38020326 0.24976303 +H 8.81697380 7.64545540 12.18455600 0.50663150 0.14380783 0.66032632 +H 12.72074140 7.84712360 9.40660860 0.13082788 0.20914885 -0.07710480 +H 13.09167960 8.43738800 11.10748940 -0.25925948 -0.45893641 -0.66503332 +H 13.40631700 6.77044580 10.61944780 0.81376574 -0.82595682 0.04645095 +H 7.94030840 9.29735480 10.07906460 -0.03137930 -0.22714790 1.85169003 +H 11.05029360 12.23157780 8.70005880 0.50246499 0.40778279 -0.39397187 +H 10.40748920 11.01408980 9.79385120 0.35889384 -0.40068401 0.08302218 +H 8.65234280 12.62715220 10.48541700 -4.92912000 -1.71631559 2.13976430 +H 9.40181440 13.86735960 9.56052860 -0.24750672 -1.07140019 0.54448575 +H 8.18470780 11.02542220 8.64327480 -0.51606669 0.11011962 0.44107687 +H 8.83780200 12.27597460 7.50564000 -0.21433496 -0.48209745 0.17572731 +H 10.68013420 12.29815020 11.86207820 0.12882279 0.57708789 -0.24548749 +H 11.54134900 13.50920600 10.91573240 0.58272657 0.34546379 -0.61313492 +H 10.15907000 14.00717280 11.97462780 0.47740688 -0.65882001 -0.88759927 +H 10.04312740 9.67411280 7.74858800 -0.28202377 0.48744543 0.00448337 +O 8.00180100 9.07164520 11.07319320 -0.33234493 1.63530327 -2.05944768 +O 9.56783260 10.38081720 7.25598480 0.15508461 -0.06134772 -0.01258213 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=1.0 energy=-142.72666345 stress="0.0004346138128343859 -7.282090406595952e-05 -0.00018648377221408525 -7.282090406595952e-05 0.000382463663521709 -0.0003738544940825041 -0.00018648377221408525 -0.0003738544940825041 -0.00027929479446314986" free_energy=-142.72666345 pbc="T T T" +C 10.24167540 9.69337380 11.98356940 2.79148285 2.39701034 -1.09125607 +C 11.45775020 8.79728400 11.73724240 -0.97813843 -2.25115796 0.89130579 +C 8.92821460 9.12405580 11.74124320 -2.33500781 -1.67849753 1.79487971 +C 12.84079240 9.42098940 11.80961320 -1.10414017 0.78593190 -2.27761254 +C 9.91289200 10.71537680 7.12609100 0.36615624 1.38667056 -1.64498205 +C 9.72065000 10.64109420 8.58132740 -1.77994220 -0.15122197 1.73128902 +C 11.33436060 10.28911100 6.78132800 -1.78682543 -4.00690237 -2.43064441 +H 10.38459540 10.11536440 12.96516360 -0.39994626 0.30478718 0.90047873 +H 10.40028160 10.60320800 11.30599260 -0.30432399 -0.72930590 0.47554907 +H 11.31874060 8.32986400 10.76218600 0.06907500 -0.17836643 -0.54296753 +H 11.33695660 7.87454400 12.45923000 0.50542663 1.37168085 -0.86903215 +H 8.91129900 8.45884240 10.89053860 0.11658493 -0.27634817 -1.02934694 +H 8.67387200 8.39400180 12.59039000 0.13899818 0.81945689 -0.66068046 +H 12.92774600 10.23590980 11.00164020 -0.07334261 -0.79354675 0.98513539 +H 12.99951480 9.85768520 12.74974720 0.48859711 0.81988163 1.60019543 +H 13.60487980 8.69721240 11.58945080 0.57289292 -0.53861169 -0.01863497 +H 7.93958380 10.50311920 10.88947380 0.22806868 1.92158779 -3.24033587 +H 9.13697900 10.14867180 6.54669560 0.53846490 0.14049106 0.49159881 +H 9.82740260 11.77721420 6.78496620 -0.25240156 -0.24592906 0.15305314 +H 9.79458140 9.55571540 8.88080860 -0.00926327 0.93031001 0.21831704 +H 10.44051360 11.28686980 9.16422020 -0.38072952 -0.63027907 -0.44433257 +H 11.40162920 9.14819160 7.04553360 0.21661659 1.63188780 -0.43836104 +H 11.56333660 10.35359060 5.67102420 -0.40731950 -0.06315888 0.92182939 +H 12.11265480 10.75714460 7.25118080 1.93522729 1.60411998 1.69493486 +H 8.18796520 11.91881180 8.69929560 -0.34311300 2.76948186 -0.91295295 +O 7.82857100 10.05324720 11.68156840 0.24708493 -1.99196330 3.13366553 +O 8.30634440 11.04936040 8.98838080 1.93981752 -3.34800878 0.60890762 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=1.0 energy=-142.77442712 stress="-0.00013270993799287375 -0.00039056672771042346 -0.00015535040692063007 -0.00039056672771042346 0.00012957799864557853 0.0005707643827329027 -0.00015535040692063007 0.0005707643827329027 0.00035800888151369536" free_energy=-142.77442712 pbc="T T T" +C 10.43305960 9.43730560 12.38742760 0.98559905 -1.57664506 2.38991731 +C 11.62321660 8.52558380 11.91527360 -1.04301156 1.96407483 -1.73535059 +C 9.09801700 8.78625920 12.16931600 -1.42796922 1.72654865 -1.35586208 +C 12.98179360 9.22403060 12.04108340 -1.34927377 1.18608273 -0.83776619 +C 9.26708820 11.48893120 7.91331260 1.26040441 -1.86167351 -1.33863942 +C 9.77311040 10.43923940 6.77344900 -3.50474869 0.98314000 2.29856110 +C 10.09035280 11.26199300 9.14472060 -1.17442459 1.62498952 2.08380693 +H 10.51933080 9.60809080 13.50579320 0.11075853 -0.15174171 -0.69677389 +H 10.51844800 10.42306940 11.98598040 -0.10853931 0.89367768 -0.86876305 +H 11.38185580 8.32818820 10.80164760 0.55477651 -0.22300995 1.34285219 +H 11.64140940 7.62368200 12.48723460 -0.17356490 -1.05513311 0.31742094 +H 8.96784040 8.58527860 11.08013020 0.03238386 -0.14396339 0.15493573 +H 8.91086220 7.87594700 12.69070640 0.28554406 -0.99739418 0.63734289 +H 12.99548520 10.18543760 11.44967340 0.09298326 -0.84139323 0.04070125 +H 13.12101900 9.57905200 13.04798300 0.37532421 -0.15311029 0.89344239 +H 13.74831440 8.55131680 11.71431080 0.92283691 -0.27948943 -0.14391709 +H 8.04951560 10.47853640 12.16156760 0.04394314 0.42679140 -0.22651815 +H 9.49322840 12.45337360 7.50788520 -0.22204398 1.03776221 -0.34081426 +H 8.18874520 11.36302300 8.09997660 0.07736208 0.00192524 -0.15522197 +H 10.77695500 10.56594420 6.54147820 2.12913642 0.62838874 -0.60201604 +H 9.67735940 9.45234700 7.21857320 -0.12145308 -0.76249737 0.16344309 +H 11.14451780 11.42160640 8.98562060 0.69696199 0.11688133 -0.14750428 +H 9.75783820 12.00253420 9.99376060 0.61929176 -1.09525247 -1.20758322 +H 9.94896980 10.27130560 9.55319780 -0.03445079 -0.64672316 0.21032255 +H 8.11239920 10.47515700 5.70504640 -3.30094988 -0.52279325 0.85453131 +O 7.95065780 9.62208020 12.59414760 0.70906581 -0.78122757 0.10136304 +O 9.01463540 10.58259300 5.60917080 3.56405779 0.50178536 -1.83191048 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=1.0 energy=-142.84614894 stress="0.0004505785633293895 0.0003272034700757506 2.9930819971680368e-05 0.0003272034700757506 -0.00015598875726647977 -0.0001582520408226893 2.9930819971680368e-05 -0.0001582520408226893 -1.8492954906061255e-05" free_energy=-142.84614894 pbc="T T T" +C 10.38607140 9.76805080 11.93867260 -1.08236114 -1.93778697 0.80245953 +C 11.49527460 8.77169360 11.57352420 1.06180570 0.48491620 1.49443850 +C 8.97998240 9.11070540 11.80995320 1.46756691 0.28715371 -2.90758327 +C 12.89158300 9.47619020 11.64804400 -1.22100079 0.92034704 -3.06780303 +C 8.96584780 10.91037080 7.44405200 1.25096548 -1.86897394 1.34349958 +C 10.27163460 10.37076320 8.10846180 -0.58006687 3.09033938 1.12383493 +C 7.76446380 10.09453100 7.88802020 0.23653841 1.31190293 2.16635690 +H 10.41816360 10.07166420 12.99223320 0.56020974 0.29342773 0.10273479 +H 10.42947500 10.62635140 11.30295200 0.07713560 0.98430700 -0.57167344 +H 11.37365540 8.32526880 10.59095960 -0.22617729 0.02625056 -0.51398131 +H 11.47967980 7.91665540 12.28967280 -0.06522744 0.26747767 -0.16318707 +H 8.94755780 8.76719740 10.69222840 -0.22407279 -0.06907597 1.40574860 +H 8.86569300 8.28107080 12.47267120 0.03552960 -0.97077966 0.48401951 +H 12.85761380 10.30375660 10.80255980 0.19634406 -1.18635513 1.44395013 +H 13.08695880 9.98961060 12.56621400 0.15612084 0.19875629 0.91243959 +H 13.71019180 8.82441120 11.34040280 0.22283855 -0.24895159 0.24708551 +H 8.07136580 10.79266420 11.61297440 -0.03222457 0.51057490 -0.23939499 +H 8.91667560 11.93290920 7.72016160 -0.38378257 1.32620581 0.15971945 +H 9.10719540 10.80726380 6.40874520 0.08900463 0.12028263 -1.96234533 +H 10.11445200 10.49517680 9.21599080 0.37622265 -0.23992266 -0.67345790 +H 10.40938340 9.35287580 7.89960800 0.50175628 -1.85862854 -0.48253413 +H 7.62962400 10.26623680 9.01472860 -0.09060521 -0.26534776 -1.13712175 +H 6.87081900 10.43663740 7.39991480 -0.75962219 0.13861805 -0.33506905 +H 7.86741240 9.03679420 7.76611980 0.20968469 -0.95540749 -0.33479639 +H 11.61762840 11.10180380 6.91365020 0.80225394 -0.37147178 -3.93079051 +O 7.91675660 9.96389880 12.07801920 -0.92195098 0.44484147 0.59403100 +O 11.45517620 11.19664300 7.80285480 -1.65688526 -0.43269991 4.03942015 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=1.0 energy=-142.90972906 stress="0.0005719549818062107 0.00036929121441340657 1.8554333906805192e-05 0.00036929121441340657 -9.395929140748077e-05 0.0004790209082047292 1.8554333906805192e-05 0.0004790209082047292 0.0006226956298375167" free_energy=-142.90972906 pbc="T T T" +C 10.46229660 9.71776880 11.92015340 -1.75319523 -1.58550967 0.03134403 +C 11.54808500 8.71458160 11.59395520 1.02582999 1.16286619 -0.77371551 +C 9.04760120 9.04247120 11.94256800 0.73722744 -1.22466746 0.47428877 +C 12.93895560 9.43090580 11.50300440 -2.02414481 1.24847407 2.43994969 +C 9.09333340 11.20567740 8.28123940 1.21311311 -3.42962096 2.74615422 +C 10.09362560 10.32256880 7.46329260 -2.30378308 1.52775277 -1.23734748 +C 7.73198280 10.50209460 8.51995560 0.04768362 0.10426511 -1.49387288 +H 10.61842620 10.18606920 12.86470940 0.33425532 0.52272639 1.09393674 +H 10.40841100 10.48482140 11.18790340 0.13533374 1.07353755 -1.04530579 +H 11.33789520 8.20680400 10.62357540 0.01905918 -0.00466827 0.46561707 +H 11.62893320 8.00847400 12.40329600 -0.12753807 -0.84193031 0.34585826 +H 8.95297440 8.47097420 10.99051560 -0.18025852 0.17635638 0.00937795 +H 8.99477120 8.24924920 12.74742340 0.15709231 0.65626076 -0.46131978 +H 12.93133860 10.22438160 10.77745100 0.05407693 0.38783736 -0.80167610 +H 13.10878480 9.98072620 12.51528440 0.00169330 -0.91946726 -1.30930533 +H 13.70391780 8.73797980 11.33197040 1.50463516 -1.06247120 -0.32795113 +H 7.92324540 10.53148400 11.42684880 -0.21505297 -0.44080107 0.71389267 +H 9.63653360 11.38103720 9.26888020 -0.60430045 -0.22341583 -0.59078554 +H 8.97285600 12.15753600 7.92090320 -0.38799214 2.53387103 -1.55681605 +H 10.15772480 9.32552180 7.91534800 0.46133243 0.04851005 0.08106427 +H 9.58665160 10.20589840 6.44384340 0.60031315 -0.23638587 0.63774603 +H 7.84078500 9.47049760 8.90937020 0.05402081 0.34590292 0.15904718 +H 7.08145040 11.10983440 9.17985900 0.03859936 -0.30142334 -0.24868772 +H 7.23419740 10.37021860 7.49176440 0.25785913 0.25848141 1.24871016 +H 11.33813780 11.77019480 6.95021000 -0.50851861 2.49628883 -1.24987586 +O 7.92069560 9.87960120 12.17794200 0.33699597 0.84424264 -0.89571555 +O 11.35085360 10.93361500 7.33858820 1.12566292 -3.11701222 1.54538765 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=1.0 energy=-143.02254998 stress="0.0005066852926580915 5.969968526456232e-05 0.0003120181030668052 5.969968526456232e-05 0.0006556501676297585 -7.005619639110391e-05 0.0003120181030668052 -7.005619639110391e-05 0.0005140932399754564" free_energy=-143.02254998 pbc="T T T" +C 10.52839280 9.75475400 11.69683600 -0.63860632 0.62160165 -2.37455675 +C 11.60125160 8.69697040 11.59816820 0.03350826 2.15881747 -3.09354676 +C 9.09969140 9.22984980 11.65911100 -0.55059683 -1.63888686 -1.08414809 +C 12.97489980 9.29245860 11.63513240 2.18080029 0.27766454 0.59175075 +C 9.63415400 9.87508960 7.81343880 -1.85776820 -0.06590585 0.40689777 +C 9.32402360 11.38601540 8.16217800 -0.86058976 -1.54920668 -2.34151378 +C 10.73950120 9.75090440 6.77758360 -0.50001086 -1.17399095 1.44276680 +H 10.65065320 10.33842520 12.55820020 0.23149578 0.97231243 1.82027657 +H 10.64091220 10.53379080 10.85569180 -0.05180824 -0.93985558 0.66016609 +H 11.46209740 8.15509720 10.64517800 0.02228599 -0.11203814 0.03263718 +H 11.47767980 8.03386500 12.34366020 -0.42353728 -2.68806539 2.90812671 +H 8.93242220 8.56318040 10.71010380 0.53883834 0.56006493 1.21078644 +H 8.90543100 8.55779660 12.54815060 0.10343266 0.50389376 -0.60203751 +H 13.15531260 10.01503320 10.80365840 -0.16246974 -0.29392618 0.28903042 +H 13.16567900 9.87481640 12.60267400 -0.22364204 -0.63282006 -0.95308793 +H 13.81430440 8.50581060 11.55955000 -1.05161310 0.88193496 0.12409827 +H 8.14648440 10.77141840 10.83061500 0.21701036 -0.57096156 0.45637777 +H 9.80209080 9.33092180 8.79753600 0.28118495 0.49006601 -0.92878530 +H 8.66026720 9.36308660 7.41937400 1.19726812 0.92777725 0.44031352 +H 10.19779800 11.83083540 8.62730340 0.21097777 0.35370145 0.31256556 +H 9.06625240 11.94971620 7.18109360 0.51397180 -0.54697326 1.19380191 +H 11.61820500 10.16556580 7.23762820 0.93143073 0.49379345 -0.14938648 +H 10.93770980 8.67982820 6.61723560 0.06193272 0.12967278 -0.37993456 +H 10.44122680 10.25481260 5.87980900 0.09421736 0.33611108 -0.83617048 +H 7.33866740 11.18567340 8.66197020 2.07511225 0.43191277 0.40110334 +O 8.08075960 10.20355020 11.65119980 -0.18151625 0.89596165 -0.00136456 +O 8.24228380 11.44999760 9.06097740 -2.19130875 0.17734433 0.45383310 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=1.0 energy=-142.96619442 stress="0.00045178727526218066 -0.0003329340118155343 3.900562471620357e-06 -0.0003329340118155343 0.000341556407012577 -8.412108768177078e-05 3.900562471620357e-06 -8.412108768177078e-05 0.0008527775291826304" free_energy=-142.96619442 pbc="T T T" +C 10.21622440 9.72122720 11.78188180 1.51862989 0.28312773 2.46148978 +C 11.53236880 8.86445680 11.55777560 -3.08144241 -1.17936887 0.71446361 +C 8.91062600 8.96811840 11.59494260 0.63421294 -0.13366378 2.31418088 +C 12.76354860 9.60468660 11.75628440 2.97144643 1.40816666 -0.91789922 +C 10.57400960 10.79590500 8.04898500 -0.46503591 -3.27283619 -1.08458271 +C 9.05742500 10.61724320 7.89645740 -0.15861067 -0.61611818 -0.97626150 +C 10.92450640 12.20057280 7.97887480 2.30124377 2.38717812 -1.53106488 +H 10.27235380 10.20942920 12.85901360 -0.23897198 -0.98159659 -1.60745824 +H 10.30746540 10.58754400 11.14334880 -0.23886599 0.55827926 -0.71239210 +H 11.41991440 8.47300740 10.54094080 0.30721519 -0.29271346 -0.23697947 +H 11.48642220 7.97628700 12.26923420 0.02620969 0.65110005 -0.69048412 +H 8.91379200 8.54967680 10.61174620 -0.49147366 -0.42629459 -1.11390259 +H 8.89467160 8.11861560 12.35341000 -0.14957717 0.69587256 -0.74105497 +H 12.92141820 10.45896420 11.01276000 -0.50253661 -0.55674040 0.82415186 +H 12.89459580 9.99870920 12.77490580 -0.15070561 0.12246315 -0.01212766 +H 13.68868560 8.99568520 11.55031080 -0.62280128 0.05887454 0.26369571 +H 7.63010020 10.29136580 11.07974300 -0.41613635 0.59706133 -0.61844940 +H 10.92217280 10.27774040 8.97797160 -0.27450011 0.41207040 -0.32625513 +H 11.02181520 10.14427440 7.18510220 -0.25780164 1.14404666 1.14416401 +H 8.55941420 11.20223240 8.65494900 -0.47271352 0.41595347 0.45579600 +H 8.69848200 10.98621840 6.86672880 0.44882188 -0.25947237 1.10184080 +H 10.48022240 12.85754360 8.70255320 -0.58162322 0.19535901 0.90535902 +H 12.03257800 12.38859860 8.06845700 -0.62648181 -0.27252536 0.05469827 +H 10.68310640 12.69293620 6.99783440 -0.06479214 -0.50961690 0.36189349 +H 8.92201440 8.72470220 7.34036100 -0.26597903 0.31719668 0.65045870 +O 7.77541920 9.81135200 11.89516480 0.41213967 -0.82162319 0.07069974 +O 8.60058780 9.25477300 8.11334360 0.44012965 0.07582027 -0.75397986 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=1.0 energy=-142.99491313 stress="0.0004807327606711761 0.00022639163204047174 8.792070622629822e-05 0.00022639163204047174 0.00030048836298685305 6.222122998538265e-05 8.792070622629822e-05 6.222122998538265e-05 0.0004987320309299074" free_energy=-142.99491313 pbc="T T T" +C 10.37545660 9.73591980 11.95457280 -2.55549889 1.53490033 -2.60022434 +C 11.48429680 8.82856200 11.68738980 1.71040690 0.42513549 -2.79071883 +C 8.95551720 9.11350520 11.69472200 1.74756710 -1.41385889 0.53483330 +C 12.86173800 9.55479320 11.71613240 -0.45064047 -1.13319979 0.74236995 +C 10.10266240 11.01784960 8.50494720 -2.38684068 0.41651562 0.08089315 +C 9.26860960 10.38808200 7.35749340 1.42100125 -1.02416941 -0.84013945 +C 11.25441580 11.86606780 8.06465260 0.23923844 0.12079405 -0.67322828 +H 10.41058100 10.09906880 12.93058880 -0.04315203 0.81655500 2.10074658 +H 10.40576440 10.67663360 11.26861320 0.21205601 -1.18394141 0.89888304 +H 11.35505640 8.39707380 10.64232820 0.12527049 0.14788292 0.78345711 +H 11.51251800 8.00752760 12.34966620 -0.02936607 -1.26365342 1.06414541 +H 8.94368000 8.60004780 10.72308780 0.21502451 -0.01986846 -0.48397270 +H 8.81352600 8.28224840 12.41381900 -0.04667513 0.13378363 0.11867456 +H 12.95541800 10.32087880 10.96720420 -0.28030773 0.83811760 -0.36432527 +H 13.01525020 9.95793980 12.74143200 0.25515214 -0.00232820 -0.48520243 +H 13.64892700 8.83953220 11.44766160 0.22152234 -0.13241119 0.36980626 +H 7.84141260 10.53786260 10.99814980 -0.05079410 -0.89046729 1.43081129 +H 9.34341840 11.62634120 9.11489580 0.94088585 -0.55670885 -0.39220683 +H 10.47587020 10.22158280 9.12810480 0.06251148 -0.63632027 0.54888133 +H 8.86357160 11.15505880 6.64926940 0.24160196 -0.37363032 0.44988198 +H 10.02278420 9.70506500 6.76730100 -1.15233843 1.00057994 0.50801254 +H 10.88120760 12.65963540 7.41160120 0.03324715 0.34101730 -0.16148691 +H 11.70449260 12.35317500 8.94796180 0.35735727 -0.23940801 -0.33540123 +H 11.96671380 11.26596360 7.43488940 -0.12076981 0.44665252 0.70585926 +H 8.47486400 8.79402920 8.24621300 -0.23200334 0.65150988 -0.35072233 +O 7.87122560 9.94984460 11.82620360 -1.02405436 2.14276676 -1.28780377 +O 8.13489960 9.59607660 7.77348300 0.58959818 -0.14624555 0.42817662 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=1.0 energy=-142.83747115 stress="-1.2198655095991275e-06 -3.334466956166435e-05 5.093727429329869e-05 -3.334466956166435e-05 0.0005358108081563139 -0.00015370350983965627 5.093727429329869e-05 -0.00015370350983965627 0.00034014161917297653" free_energy=-142.83747115 pbc="T T T" +C 10.39862980 9.75038740 11.80512560 -1.22205138 -1.65587114 2.19755145 +C 11.55001640 8.72091120 11.65658860 -1.05138089 1.80202611 4.35172569 +C 9.01393180 8.99635440 11.76616260 0.30248179 2.92403446 0.37528892 +C 12.85284480 9.41695280 11.63867660 1.23325876 1.95164696 -0.25984796 +C 9.43448580 11.32090940 8.33178700 0.37463252 1.53661828 -1.73886356 +C 9.88415620 10.16483920 7.50964700 1.30413857 -0.99164782 -1.65784415 +C 9.18535220 12.53459360 7.41204220 -1.69947609 0.90847146 1.75095043 +H 10.38510500 10.29190860 12.81605600 0.44937959 -0.50500796 -1.13899712 +H 10.41374040 10.49597000 11.03243000 0.04937004 0.56302157 -0.68997416 +H 11.36778500 8.16541720 10.82765160 -0.38359699 -1.99931298 -2.85864379 +H 11.47612060 8.01284880 12.56609140 0.18511804 0.70251510 -1.13817312 +H 8.94172820 8.48195320 10.84238600 -0.22413868 -1.00784777 -1.16532367 +H 8.83513840 8.34656340 12.62311120 0.20248786 -0.20565408 0.13408299 +H 12.94843360 10.16413980 10.77470040 -0.23023739 -0.71317031 0.86450619 +H 13.09189980 9.99457640 12.58023760 -0.45121160 -0.39903453 -0.66248320 +H 13.66418940 8.73349040 11.51582080 0.95382642 -0.74251313 -0.17316695 +H 7.90857320 10.53172060 11.04181540 0.21697504 -0.08860353 -0.23663428 +H 8.52196260 11.10861960 8.79771620 -1.64875551 -0.60543225 1.08198940 +H 10.13974020 11.65518400 9.07056260 0.75146546 -0.18065886 0.68128622 +H 9.14642280 9.88813080 6.67987120 0.60594687 0.43273982 0.96184790 +H 10.87545660 10.42683740 6.95137520 -1.22400859 -0.22567429 0.67179714 +H 8.38060080 12.33824900 6.70852740 -0.27088569 -0.20220823 -0.38181996 +H 8.81980480 13.45047500 8.01049320 0.59044455 -1.11805848 -0.61986117 +H 10.04245040 12.82268260 6.86856040 1.32904132 0.40821207 -0.76086359 +H 10.74770500 9.09449200 8.95504980 -0.68626600 -0.08485230 -0.79139530 +O 7.94571520 10.00057840 11.85206140 -0.01385720 -0.66562681 0.43835430 +O 10.06622440 8.94034580 8.24266860 0.55729920 0.16188862 0.76451134 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=1.0 energy=-142.51859534 stress="0.0007724057971723963 -5.945888784248574e-05 0.00010052477854756125 -5.945888784248574e-05 -0.00010336332951688519 0.00016257334342448547 0.00010052477854756125 0.00016257334342448547 -0.0001468443409706756" free_energy=-142.51859534 pbc="T T T" +C 10.31310120 9.75925780 11.87882960 0.00050936 -1.59986436 -1.35117718 +C 11.51507280 8.82946960 11.60290020 -0.80135543 -1.60490564 2.32420015 +C 8.91740080 9.04538780 11.72926360 1.69281889 1.49686952 2.68243028 +C 12.87079220 9.50559840 11.64473640 -0.74659976 0.56749512 -0.95106530 +C 9.56394560 11.30637420 7.45597100 2.84161916 2.61764062 -1.69207887 +C 9.76724960 10.05524220 8.13169320 -0.69129945 -3.03076095 2.43806482 +C 9.89376720 12.50235840 8.38231860 0.54614889 1.34707494 -1.22383326 +H 10.46724140 10.21891560 12.82484660 -0.25279347 0.40885158 1.32439051 +H 10.32927740 10.56708720 11.16830660 0.05311280 0.75262635 -0.77643057 +H 11.36468180 8.25160700 10.70328620 -0.04955554 -0.13264028 -0.83884743 +H 11.44905140 7.98373200 12.43877960 0.31759402 1.37013177 -1.25979723 +H 8.90636000 8.48652260 10.82707660 -0.31266184 -0.71587673 -1.24816751 +H 8.83986720 8.37945600 12.61891880 -0.31554127 -0.00835282 -0.54895588 +H 12.90779680 10.26931200 10.83108480 0.04682034 -0.04941035 0.44472405 +H 13.00953760 9.98461660 12.60693860 0.29009567 0.31047869 0.36199916 +H 13.68137080 8.82712000 11.43190120 0.50881580 -0.52602899 0.09461727 +H 7.99153060 10.64428240 11.25265760 0.73806366 4.36805836 -4.36184200 +H 10.31438880 11.33787840 6.56948920 -0.99689140 0.11109710 0.95299933 +H 8.60442500 11.50829260 7.01975080 -1.02973027 -0.40375233 -0.21792609 +H 10.77319720 9.84720800 8.57781100 -0.27969601 0.73874395 -0.38544810 +H 9.06174180 10.00082120 9.01300980 0.36433806 0.17595108 -0.17214388 +H 10.91748780 12.52422580 8.78146860 0.18157764 -0.39185027 -0.15839943 +H 9.80520100 13.49288020 7.82277760 -0.05594509 -1.02079527 0.43432371 +H 9.26715020 12.59971320 9.25002080 -0.80081280 -0.17958244 0.59793483 +H 8.54091240 8.89193480 7.04567500 2.84960091 -0.24492490 0.86470552 +O 7.88858040 10.02094080 11.86883280 -1.16643734 -4.63527375 4.11451241 +O 9.54364960 8.84323380 7.38420020 -2.93179552 0.27900000 -1.44878932 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=1.0 energy=-159.45147843 stress="0.000686683587637581 -4.216429644708494e-05 -9.456598481904401e-05 -4.216429644708494e-05 0.000548363119642396 0.00024661241767634214 -9.456598481904401e-05 0.00024661241767634214 -0.00045594848939640705" free_energy=-159.45147843 pbc="T T T" +C 10.71294100 9.25581720 11.81304420 -0.22807313 -0.30213504 1.02910568 +C 11.95604920 8.37650140 11.79845320 1.07965919 2.98870139 -3.18286036 +C 9.40979200 8.49581240 11.90024740 -0.94318312 -1.86386953 -1.11605915 +C 13.30526340 9.29452300 11.60766640 -1.76762568 -3.59348630 4.44816810 +C 9.70937160 10.70764940 8.01291680 -1.54073168 0.43211897 2.20659304 +C 8.85335080 12.01741060 8.26902440 0.98255872 -0.75980689 -0.33274878 +C 9.66785060 10.28682600 6.60508200 2.21718374 1.55266681 -1.20419783 +C 9.00435440 12.58690840 9.65993020 -0.64791911 0.34828427 1.43290178 +H 10.73783600 9.90442780 12.67220560 0.18385780 0.67437285 0.76983266 +H 10.64254020 9.92359280 10.97441240 0.22338956 0.35530234 -0.92280222 +H 11.91365340 7.79678780 10.86712600 -0.04574720 -0.47705695 -0.00102848 +H 12.00204440 7.73164400 12.60514560 0.28702319 -1.40528220 1.96330234 +H 9.49474980 7.60981940 11.12352200 -0.26122953 1.03530164 1.12686403 +H 9.24756560 8.00444500 12.91140740 0.03115383 0.59971408 -0.88778288 +H 13.18127100 9.91056940 10.82721600 -0.24022551 2.35462378 -3.08855083 +H 13.45191640 9.83270960 12.55393800 0.00593851 0.37551106 -0.12042928 +H 14.12678880 8.60333840 11.54905220 0.75051172 -0.26875380 -0.50485008 +H 8.36009500 9.56801900 10.70739440 0.46197101 1.11139834 -3.38967471 +H 10.74070440 10.84193160 8.43511240 -0.39915841 0.07283697 -0.44819606 +H 9.21581500 12.74531460 7.53974880 0.15150214 0.29459250 -0.24362335 +H 7.80305380 11.84064900 7.99133300 -0.00262260 -0.27931603 0.15467137 +H 8.71156620 10.15384280 6.20076060 -1.89562655 -0.25418744 -0.36871154 +H 10.15267680 11.09339760 5.97198360 -0.28650973 -0.57481278 0.41983331 +H 10.24584400 9.40391380 6.41332320 0.50453435 -0.88948278 -0.07463606 +H 10.04116720 12.88539720 9.90353160 -0.04691023 -0.17532352 -0.19141824 +H 8.67912160 11.86875560 10.46667140 0.24041984 0.40752501 -0.62932738 +H 8.38806240 13.51706800 9.83716600 0.34623996 -0.68334393 -0.35868573 +H 9.53402360 8.80004660 8.68325700 -0.59926300 1.01198764 0.20984719 +O 8.21950300 9.27784140 11.56825900 0.48600761 -1.57667523 3.91007698 +O 9.04832200 9.66036620 8.85417780 0.95287430 -0.51140524 -0.60561352 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=1.0 energy=-159.70365341 stress="0.000634004844917033 -0.0003652732429136193 0.0003516942281423659 -0.0003652732429136193 0.0004630839137008084 -0.00035713853427363657 0.0003516942281423659 -0.00035713853427363657 0.00024326416010576207" free_energy=-159.70365341 pbc="T T T" +C 10.95988640 9.69290560 11.85522920 0.52600461 1.25567680 0.14360146 +C 11.96048460 8.60013700 11.69905420 0.12759572 -2.70664178 -1.09242394 +C 9.51889920 9.24106820 11.90734580 -0.42871718 2.05492253 -1.98432482 +C 13.40635460 9.02740840 11.54108420 0.59826840 -0.17395350 0.44246511 +C 9.33990580 11.05425500 7.97428060 -2.27492665 2.80667763 0.37191414 +C 8.87028120 9.67856480 8.02082920 -1.61335971 -2.43984440 2.37767093 +C 10.63964560 11.24962080 7.34212760 3.36337814 -0.15152471 1.89916361 +C 7.38088140 9.41710620 8.61641520 1.57659491 3.42442141 -1.86742758 +H 11.24380680 10.26209020 12.78148460 -0.39424997 -0.07487987 -0.47661910 +H 11.07384180 10.39177040 10.98812260 -0.09939582 -0.15194147 0.41856782 +H 11.72922200 7.94792860 10.76964940 -0.02885370 0.83345199 0.94170708 +H 11.86529660 7.84917860 12.53000300 0.12143431 0.46419830 -0.23075726 +H 9.34317140 8.60224900 10.99576340 -0.14992775 0.05015407 0.73430914 +H 9.32102760 8.73257400 12.82756240 -0.56175791 -0.50425345 0.66785562 +H 13.52935940 9.72990640 10.70158140 0.10126929 -0.12625760 -0.02375777 +H 13.76830700 9.52005880 12.44825460 -0.02580477 0.43777532 0.22127024 +H 14.11534080 8.16850380 11.44844700 -0.50259475 0.28366897 -0.35853983 +H 8.78146540 10.92457580 11.02563440 0.48649092 0.16119614 -0.93101245 +H 8.56948180 11.69044760 7.38702520 0.62256540 -0.73326473 0.49984579 +H 8.93349720 9.26616640 7.05041040 -0.00659370 -0.61726929 -1.49848664 +H 9.54992020 9.03867360 8.65632680 -0.16812861 0.54078898 -0.38163189 +H 11.44668760 10.63195100 7.94999500 -1.20946652 0.95092650 -1.11399982 +H 10.64171460 10.90614200 6.34259200 0.06646971 -0.50377315 -1.43567334 +H 11.01820600 12.30432620 7.34626580 -0.42269441 -0.46378644 0.02296828 +H 6.65618540 10.07668400 8.04249560 0.51225506 -0.68238164 0.40362998 +H 7.37614880 9.78045360 9.62467680 -0.15231349 -0.01638022 0.92740088 +H 7.09556220 8.41939000 8.53254220 -0.44878857 -1.95485128 -0.09827227 +H 9.65312940 12.53200520 9.30548540 -0.40296738 -1.12903461 0.05023375 +O 8.61509940 10.43345560 11.83496920 0.21700999 -1.85911067 1.58114519 +O 9.31828600 11.58942240 9.33953220 0.57120442 1.02529020 -0.21082233 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=1.0 energy=-159.41643844 stress="0.0001296694742033275 0.00018961710965942466 -0.00014881635826201667 0.00018961710965942466 0.00042361536873575635 -0.0003533016976101915 -0.00014881635826201667 -0.0003533016976101915 -7.106333878667468e-05" free_energy=-159.41643844 pbc="T T T" +C 10.77325380 9.60047360 12.14575860 -2.10126270 -1.72670575 -3.55744793 +C 11.85763280 8.60113360 11.76433920 0.58730466 -1.73057762 3.25877469 +C 9.38647800 8.89645120 12.48135960 1.20248154 -0.15348270 -2.41773617 +C 13.24002200 9.23034760 11.64387400 -0.97609289 0.44526130 -2.43751025 +C 9.44807720 10.19809340 7.90659780 -1.69195230 1.74104929 1.44510232 +C 8.54204820 11.48684780 7.99863780 1.15194693 -0.58617431 -1.94671219 +C 8.81950920 9.04292720 8.72769740 0.46243781 1.08507443 -3.01131779 +C 9.00160280 12.60870860 7.01094580 -0.44801760 -1.03450800 -0.08302107 +H 11.00710940 10.22387000 12.93636780 0.83418295 1.52233688 1.75679641 +H 10.61971820 10.19916160 11.17234480 -0.00206302 -0.17216181 1.28286598 +H 11.56600380 7.91848480 10.96747780 -0.06046553 0.28529537 -0.74967713 +H 11.96239960 7.81757620 12.63788400 -0.27777350 1.07352622 -0.94941245 +H 9.15952720 8.14554040 11.61486520 0.21953765 0.92283754 1.10661372 +H 9.54901720 8.27779560 13.36234640 -0.50976148 0.12792967 0.59254619 +H 13.17997900 9.91211680 10.72988420 0.39194453 -0.14172620 1.10845830 +H 13.52632000 9.74588820 12.53984340 0.12692140 0.65464551 0.55143890 +H 14.01689900 8.52162460 11.40104740 0.40674776 -0.62996031 -0.04283574 +H 8.28456560 10.36150740 11.86717340 -0.02487365 1.61327797 -2.44305177 +H 9.55304920 9.94316960 6.86566040 0.05359765 -0.39964668 -0.90331680 +H 7.53915520 11.15741900 7.77320880 -0.77441365 0.00109292 -0.18360600 +H 8.55349820 11.87344380 8.99308940 0.10076505 0.22652555 1.16010555 +H 8.65596840 9.35164460 9.69060100 -0.42063017 0.74538233 2.70302657 +H 7.89216360 8.71959960 8.27883120 -0.60448783 -0.12668693 -0.27051164 +H 9.48795060 8.23618440 8.68612520 1.11400735 -1.61052851 0.22797540 +H 8.96670400 12.25338600 5.94792960 -0.05229854 0.19810425 0.58098108 +H 10.02706660 12.89428740 7.22875660 0.37275075 0.11443468 0.08694472 +H 8.36789100 13.49420760 7.10722840 -0.13163380 0.14902982 -0.04737519 +H 11.27148940 9.86914500 8.34587140 0.92017843 -0.51979179 0.09201367 +O 8.32726880 9.83949160 12.62664560 0.18854894 -2.06902897 2.96646315 +O 10.70213920 10.63424220 8.42935220 -0.05762673 -0.00482413 0.12342547 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=1.0 energy=-159.5796205 stress="0.0009994314541928936 0.00010016784536517935 -5.298558155068543e-05 0.00010016784536517935 0.00036014217940084925 0.00037714635961813185 -5.298558155068543e-05 0.00037714635961813185 0.00024729151259376557" free_energy=-159.5796205 pbc="T T T" +C 10.77488660 9.54882240 11.96521640 -0.47514364 -0.57197114 -1.91998320 +C 11.96132840 8.57317440 11.83572360 -1.32664363 -0.19746402 -1.01884930 +C 9.39337600 8.85089920 12.15994140 0.58373463 0.91679605 -1.65503706 +C 13.30630940 9.24702480 11.65390800 0.63202159 -1.80679657 2.56393549 +C 8.90342420 11.24846880 8.31905740 2.00004609 -3.76049476 2.82443818 +C 9.13324420 9.94557540 7.50132520 2.54770470 0.24354357 0.23863574 +C 8.43936120 12.32046980 7.53599600 -1.61953584 3.23863957 -3.22440017 +C 9.62921240 8.71023060 8.34429160 1.45178814 1.18975018 -1.61798144 +H 10.92074720 10.24941380 12.74831220 0.23898139 0.92022816 1.11395618 +H 10.74277980 10.15291800 10.99135220 -0.12116000 -0.51908566 0.97477125 +H 11.70193560 7.92558960 10.96944680 0.29621617 0.20206748 -0.14601505 +H 11.91648280 7.84837240 12.63355160 0.37602364 -0.27414848 0.95579856 +H 9.28520020 8.04543900 11.40011080 0.16074309 -0.08536894 0.31257521 +H 9.32044660 8.42944780 13.15227720 -0.30778832 -0.13876710 0.54313532 +H 13.29062180 9.88319560 10.81793360 0.19767542 1.14422357 -1.23691337 +H 13.52497920 9.79047120 12.61972940 0.05796730 -0.02279099 -0.92584102 +H 14.11605040 8.45792160 11.56036160 -0.59344418 0.79146406 -0.13070805 +H 8.40314800 10.19672540 11.12532980 0.41022965 0.77199156 -1.71299423 +H 8.21105060 10.95212060 9.17646960 0.24852502 0.49790131 -0.67078250 +H 8.22442000 9.69167280 7.00086120 -0.89339168 -0.18105903 -0.63855462 +H 9.94765860 10.21248360 6.72587260 -1.12380380 -0.38371635 0.75116446 +H 9.13666320 12.54762320 6.64564980 -0.73250226 -0.32387341 1.08955307 +H 7.40871560 12.10633440 7.06695400 1.15902442 0.24402337 0.63939744 +H 8.34545600 13.27210600 8.11297460 -0.07644254 -0.33671860 -0.23380959 +H 8.89493660 8.52591920 9.07580100 -1.07477410 -0.71399373 1.18647889 +H 10.58626360 8.97900920 8.85750040 -0.52311488 -0.18330518 -0.25419446 +H 9.83238840 7.80707020 7.70279940 -0.36743755 0.67742243 0.47240735 +H 10.17244220 12.44214740 9.34320780 -0.08151629 0.27110564 0.10830131 +O 8.29562640 9.77965440 11.95905560 -0.09546610 -1.12508663 2.33107485 +O 10.23056840 11.55134260 8.96717100 -0.94851642 -0.48451637 -0.71955925 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=1.0 energy=-159.56889487 stress="-0.00023218081275849312 0.00046520009112843003 -0.00029257685071321196 0.00046520009112843003 0.00011633052659758297 -8.60787931926862e-05 -0.00029257685071321196 -8.60787931926862e-05 0.00027865744900026944" free_energy=-159.56889487 pbc="T T T" +C 10.86569400 9.48551240 12.14486060 -0.35488223 0.24118920 -2.38072478 +C 11.96346060 8.50063520 11.80577760 1.27134345 0.00223914 2.01868532 +C 9.51548120 8.84540700 12.26098060 -0.97194965 1.64420914 -1.45367330 +C 13.35224640 9.16875920 11.66209900 0.18749410 0.43634066 -0.92017653 +C 9.07227340 10.57258500 8.48050860 2.93298841 -2.15785080 0.65015213 +C 10.07962140 10.76280500 7.33834820 -2.21464284 -0.08142904 -1.21473630 +C 8.67463440 9.11266600 8.67453700 -0.97065976 -0.07326384 -1.81497200 +C 10.55727080 12.18865080 7.16843000 2.21331051 -1.30602794 -0.33901640 +H 11.04620260 10.11438680 12.99058180 0.47016958 0.32222657 1.02450480 +H 10.80323940 10.20594520 11.28271040 -0.02771837 -0.19711015 0.29220709 +H 11.76303680 7.88036740 10.94471600 -0.38932621 -0.17803204 -0.59504146 +H 12.01445660 7.81184440 12.68600700 0.11824964 -0.06325954 -0.41729873 +H 9.25828500 8.17605220 11.44726100 0.38881436 -0.47086339 -0.68827517 +H 9.40022900 8.28651820 13.13290240 -0.11897841 -1.05337396 1.95641248 +H 13.29649720 9.90541220 10.77871580 0.27387387 -0.78654446 1.01814432 +H 13.62847180 9.76121040 12.57775660 -0.14601011 -0.45984025 -0.61012860 +H 14.17274100 8.41323300 11.43477160 -0.79621174 0.77012828 0.27656869 +H 8.53529720 10.54017080 11.62774480 0.26889153 -1.15300859 0.77725283 +H 9.63311160 10.85787920 9.37882460 0.35874466 0.20400927 0.74694371 +H 10.83362840 10.00663980 7.39889940 1.06976165 -0.38328957 0.35149292 +H 9.51352280 10.46014240 6.41903740 0.14621360 0.17552344 0.17947411 +H 8.15385200 8.73055320 7.75390280 0.23037864 0.35441295 0.31922392 +H 9.52542000 8.48044440 8.77180000 1.02333527 -0.66568631 0.43111105 +H 7.96766700 8.91790560 9.47377520 -0.14894575 0.19560237 0.66290918 +H 11.14574300 12.44602600 8.04258560 0.50796924 0.26809437 0.45907791 +H 9.77038820 12.88439360 7.15147120 -1.32525681 1.01698974 -0.48097115 +H 11.25510940 12.26106660 6.27881600 -0.79758704 0.18862423 0.66452758 +H 7.33902100 11.14226640 8.98960560 0.45353186 0.40829535 -0.71424149 +O 8.43869520 9.81835560 12.31828640 -0.15444225 0.94886979 -0.31259827 +O 8.02260600 11.38121460 8.30927960 -3.49845919 1.85282541 0.11316615 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=1.0 energy=-159.79260765 stress="0.00027519459732213813 0.0003290423684604549 -8.211850572024026e-05 0.0003290423684604549 0.00023689392609566658 -0.00019510534977343244 -8.211850572024026e-05 -0.00019510534977343244 -0.00015671352754768647" free_energy=-159.79260765 pbc="T T T" +C 10.83646580 9.36780100 12.19968960 -0.32180065 -1.45512598 0.60418796 +C 11.97314180 8.42803400 11.78815060 1.07389044 0.62636457 1.73180616 +C 9.47701280 8.59266360 12.43581540 2.47371720 0.57441762 -1.06981605 +C 13.30408140 9.16318180 11.57923180 -0.90499027 2.49971291 1.17073526 +C 8.98065640 10.58310120 8.22026860 0.71204247 1.16964189 0.66224541 +C 9.16639960 11.91634940 7.44182360 -0.94819755 -1.52158287 0.87488554 +C 8.33784380 10.80078280 9.56945540 -1.62003586 -0.47525663 1.16176551 +C 9.51713180 11.66814340 6.00465400 -0.04390225 0.24384265 -0.05251032 +H 11.12093100 9.84987200 13.14928640 -0.11626441 0.20864118 -0.09606081 +H 10.71442920 10.10683680 11.41613920 -0.18713015 0.54064366 -0.27522352 +H 11.76943640 7.92955720 10.88739720 -0.67972356 -0.99980961 -1.57851673 +H 12.15089120 7.63643120 12.56870980 -0.28699548 0.42023382 -0.40101225 +H 9.24346080 8.08780400 11.48790700 -0.38657487 -0.13925373 -0.33158204 +H 9.66866380 7.80746800 13.15714860 -0.12400220 -0.32876605 0.55282243 +H 13.25324060 9.99162500 10.81723080 -0.04651421 -0.84657505 0.17476381 +H 13.61082620 9.73006240 12.50953940 -0.41459491 -0.41964152 -0.40552470 +H 14.12604260 8.53173920 11.41300380 1.22823089 -1.18810558 -0.72104629 +H 8.34225240 10.15420140 12.33978280 -0.16128181 1.43475895 -1.30263610 +H 8.31784920 9.92455360 7.69635440 -0.48738483 -0.72250562 -0.97027108 +H 8.19283820 12.42320960 7.57138200 0.25311224 0.31779123 -0.20913073 +H 9.95375380 12.46196660 7.96120140 0.15222889 0.37196788 0.13835103 +H 8.87959260 11.48762660 10.22412120 0.39709602 0.01915682 0.10172280 +H 7.28436840 11.20098100 9.54715220 0.65810107 0.02151461 -0.55391838 +H 8.13365620 9.83005740 10.10947140 0.63266471 0.47306399 -0.31505210 +H 8.75779740 11.09901100 5.45240860 -0.09804270 0.10526452 0.00005773 +H 10.45392600 11.14045100 5.94115360 0.60633488 -0.54542142 -0.03976752 +H 9.69794100 12.62591660 5.54433520 -0.08976418 0.58233482 -0.71404428 +H 10.18499240 9.08280120 8.73793900 0.12429601 0.82836312 -0.31887206 +O 8.48795420 9.42357940 12.90813460 -1.10928715 -0.93405329 1.94173741 +O 10.29573940 9.99715200 8.36330360 -0.28522778 -0.86161689 0.23990390 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=1.0 energy=-159.67138086 stress="0.000460452886668411 -2.7133369339950367e-05 -0.00013856365591525675 -2.7133369339950367e-05 0.0004498926589255097 -0.0004246730985627924 -0.00013856365591525675 -0.0004246730985627924 0.000366440586123924" free_energy=-159.67138086 pbc="T T T" +C 10.82515420 9.70444900 11.80275300 1.72618663 1.65623898 0.66446925 +C 11.89768400 8.59369960 11.66486460 -0.27220217 1.50396965 3.50606008 +C 9.42093680 9.23254580 11.80191160 -0.78646069 -0.37031336 2.19935230 +C 13.31236720 9.17057600 11.64646940 0.61084041 -0.90013134 -1.93946301 +C 9.40138120 11.08322460 8.00622800 -1.41512275 -0.72599523 0.77092039 +C 9.22797840 9.57322960 8.13918320 1.41472646 -1.03496661 -1.55167771 +C 10.77109200 11.49646940 7.52116640 -2.49646211 1.93744790 -0.46539928 +C 7.84063660 9.04657200 8.48487340 -0.32317816 2.55589861 0.05227948 +H 11.04794660 10.34376300 12.74351400 -0.33454217 -0.83041714 -1.09721217 +H 10.97772480 10.41381940 10.95347920 -0.10300901 -0.16986990 0.19365625 +H 11.67817440 8.05449640 10.80789280 -0.27632534 -1.45163986 -1.94520053 +H 11.78161360 7.91421120 12.58852340 0.21150685 0.50621374 -1.18697802 +H 9.28214380 8.51650280 11.03731760 -0.23625295 -1.14754237 -1.50991024 +H 9.23393720 8.64511100 12.74684740 -0.00491290 0.43468163 -0.41995472 +H 13.49645140 9.89679220 10.79200260 -0.35076228 -0.62286076 0.65752638 +H 13.63147440 9.66086060 12.53939920 -0.03341564 0.50958496 1.03069529 +H 14.02913580 8.32164760 11.48969240 -0.21353282 0.50217960 0.02973419 +H 8.66857920 10.77822040 10.91795460 -0.50694514 -0.41962076 0.85773145 +H 8.53538600 11.46292800 7.37494140 0.91179087 -0.08203581 0.19309941 +H 9.56788060 9.12134600 7.12016800 -0.46145099 0.52754231 1.31391129 +H 10.02326640 9.22881120 8.86644840 -0.69407652 0.10090666 -0.37714441 +H 11.52820460 11.18904740 8.16083680 1.64178312 -0.89114059 1.20533276 +H 10.85669960 11.17745200 6.51389580 0.57725067 -0.57781689 -1.23537943 +H 10.76214420 12.60326040 7.48527980 0.28820292 -0.06588823 0.01059653 +H 7.07539240 9.33473120 7.74175900 0.21654270 0.29549403 -0.14274074 +H 7.48782540 9.47823140 9.44371480 0.12179010 -0.45254992 -0.11336486 +H 7.80194520 8.00724520 8.46945140 0.11990397 -2.18764451 0.41007332 +H 9.11363000 12.62062300 9.26095340 0.12586589 -2.94542360 0.69784570 +O 8.41459300 10.23663940 11.73449020 0.56867840 0.75010039 -0.90439520 +O 9.16614820 11.56737000 9.37420160 -0.02641735 3.59559841 -0.90446373 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=1.0 energy=-159.62579205 stress="0.00030718088356217264 -0.00025374058934713925 0.0001702825309383019 -0.00025374058934713925 0.00034764232155746116 6.88322114854817e-05 0.0001702825309383019 6.88322114854817e-05 0.0002363621932087052" free_energy=-159.62579205 pbc="T T T" +C 10.71076800 9.54275040 11.89658720 3.17693203 0.42170328 0.05473099 +C 11.94002080 8.59360060 11.72559240 -1.12162233 -1.71555747 -1.05331449 +C 9.41522960 8.91751720 11.87502800 -2.27935267 -1.21552775 -3.26042504 +C 13.32294020 9.24351940 11.65628940 -1.02907808 0.13756382 -1.24313831 +C 9.68463960 10.34768820 8.26209780 0.62824466 0.45120256 0.52429403 +C 9.45707220 11.86814240 8.00927700 -2.78886033 -2.03134071 -2.29211938 +C 10.12792680 9.50008560 7.09561460 -0.14362240 3.01302427 -2.29455153 +C 9.02719880 12.67664100 9.21092260 0.10397494 -0.93560891 0.58702671 +H 10.82936780 10.08216460 12.82352700 0.11281315 0.55120064 0.72458954 +H 10.83740860 10.27352960 11.10993580 -0.26310216 0.59075987 -0.53832530 +H 11.74154720 8.02945500 10.73021300 0.31738107 0.56097508 1.17274251 +H 11.91007560 7.77496400 12.50888540 0.10890447 0.67079368 -0.46719616 +H 9.33056260 8.14615520 11.02793020 0.43587385 0.54022833 0.48239892 +H 9.24562180 8.31574340 12.71614160 -0.46622840 -0.76379621 1.83172601 +H 13.37008620 9.96397920 10.78122980 0.10177719 -0.52951989 0.86407295 +H 13.48189260 9.74711020 12.57953360 0.44340531 0.91596460 0.93947390 +H 14.10403940 8.49232220 11.55444500 0.22458218 -0.21226988 -0.18498313 +H 8.20698060 10.09047120 10.79962500 0.34339916 -0.00571771 -1.08979386 +H 10.47802680 10.29503960 9.01180720 0.57394144 -0.05423369 0.41277079 +H 10.31294460 12.21563500 7.45547120 0.74630240 0.57953357 0.00246850 +H 8.59969240 11.83173360 7.18094940 1.26114036 0.41322207 1.36969557 +H 9.41236520 9.60661780 6.22015680 0.30288021 -0.47172594 0.86905611 +H 11.06523080 9.94088940 6.66438820 -0.25285724 -0.31963570 0.37825211 +H 10.33225040 8.50388560 7.34579500 0.13880137 -1.78746429 0.46177325 +H 9.82171300 12.55880100 9.96888420 -0.16642016 0.28172575 0.19518001 +H 8.06603760 12.32198860 9.67497600 0.67095324 0.17543786 -0.47368876 +H 8.92739520 13.71847220 8.95115760 -0.06818060 0.65525544 -0.04654469 +H 8.50731940 8.80664760 8.82249220 0.21138590 1.57401561 -0.01949311 +O 8.29848580 9.79835240 11.70835440 -0.06120961 0.00077590 1.86776172 +O 8.51932020 9.81506440 8.86469700 -1.26215893 -1.49098416 0.22556014 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=1.0 energy=-159.83438987 stress="0.0008891280034336649 -8.397777639073137e-05 9.940127569735664e-06 -8.397777639073137e-05 -1.0438961462094506e-05 -2.0202267078293894e-06 9.940127569735664e-06 -2.0202267078293894e-06 0.0008273384112533919" free_energy=-159.83438987 pbc="T T T" +C 11.01900060 9.70753660 11.86312520 -2.24099971 0.77395563 -2.02684504 +C 11.91794540 8.52222720 11.63615560 1.45200810 1.73605794 1.31706168 +C 9.49124400 9.28183740 11.90840700 0.80776341 0.19773792 0.40288659 +C 13.38117680 9.01850460 11.53566340 1.00703591 0.22939298 1.47995732 +C 9.28533540 11.03497100 8.02453680 1.11884844 2.99060241 -1.49622759 +C 8.89191140 9.65132220 8.01972400 -0.70880873 -3.55834682 -0.00361492 +C 10.72575840 11.25806220 7.49052860 0.58343513 -1.75386539 0.10397463 +C 7.41263200 9.43477080 8.46463420 2.06839075 -2.18145265 1.07659314 +H 11.22479940 10.33931720 12.72494020 0.34284064 -0.08037744 0.43857082 +H 11.09102080 10.39902200 10.95527820 0.04353089 -0.50163505 0.79947940 +H 11.63538040 7.98476820 10.76573520 -0.35890261 -0.68114416 -1.10552479 +H 11.81215060 7.88569120 12.50194280 0.09292061 -0.76426003 0.44442758 +H 9.28805520 8.59267700 11.05326560 0.06832172 -0.01040925 0.32515016 +H 9.31525480 8.77717480 12.87787600 -0.03063421 -0.28362809 -0.30541368 +H 13.54532920 9.73829080 10.71692580 -0.17341860 -0.17241711 -0.11854943 +H 13.74277740 9.59911300 12.49473920 -0.84494389 -0.98729748 -1.38493710 +H 14.11316520 8.18335180 11.42610080 -0.32421754 0.30458893 -0.09706673 +H 8.72278520 10.86571120 11.03740120 -0.29965433 -0.68148226 1.20131111 +H 8.57063680 11.63948640 7.38571240 0.42186447 -0.47438523 0.04526075 +H 8.99865760 9.19970300 6.97500860 0.05886284 0.67172704 0.95146666 +H 9.59538740 9.01894920 8.67741700 -0.75282284 0.76707342 -0.63406203 +H 11.48765660 10.68244080 8.13897120 -0.99743864 0.55426188 -0.83890310 +H 10.86689560 10.96460000 6.41090600 -0.27875733 -0.07077351 0.81931775 +H 11.01994040 12.28241580 7.53033140 0.16022880 1.23158564 0.18087389 +H 6.76913680 9.98995680 7.85151720 -1.29019677 0.84810394 -0.93669793 +H 7.31821540 9.69434800 9.52066640 -0.25877271 0.32682938 0.14405419 +H 7.19367040 8.32736720 8.42768920 -0.07839878 0.89135811 -0.22899338 +H 9.45918780 12.48746720 9.36656920 0.53899010 1.49875203 -0.18502150 +O 8.55928740 10.35875000 11.90903640 0.48226027 0.90776720 -1.45101803 +O 9.17016460 11.59149860 9.33115680 -0.60933538 -1.72832001 1.08248958 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=1.0 energy=-159.57289349 stress="0.0005013468300385775 -0.00037247182504886547 -0.00010641025326837674 -0.00037247182504886547 0.0002347520461334646 4.1979940992033736e-05 -0.00010641025326837674 4.1979940992033736e-05 0.00043892628994227805" free_energy=-159.57289349 pbc="T T T" +C 10.73014540 9.49674000 11.93575900 2.85965576 -0.73654138 1.84845447 +C 11.94079180 8.51536440 11.75148820 -1.10331811 -0.54799726 1.23014743 +C 9.42718900 8.87630040 12.04933860 -2.65775021 -2.28331243 0.18099765 +C 13.29780080 9.14174420 11.61375400 0.78973119 2.04567499 2.72909262 +C 9.85799980 10.77275120 8.30083980 -0.52648227 -0.59022878 -1.12189311 +C 8.72756160 11.56362820 7.63110040 1.06299670 0.98479865 -1.87942040 +C 10.88828080 10.22866140 7.25585420 0.16591382 -0.21057063 2.92605125 +C 7.74831200 12.24469840 8.54242800 1.10213618 -2.14760314 2.73575280 +H 10.95480780 10.06923960 12.82743180 0.03877592 0.57941600 0.53728344 +H 10.72372880 10.17759760 11.15136320 0.03406649 1.51932941 -1.86685674 +H 11.71956700 7.93913100 10.87735160 -0.12991264 -0.69219311 -1.12041177 +H 11.91803800 7.73955980 12.57360660 0.08251075 0.65204331 -0.38234625 +H 9.38259240 8.02710000 11.30746960 -0.05918226 0.13351528 0.30020881 +H 9.17685380 8.38370200 13.04739560 0.53849358 0.60598975 -0.81068940 +H 13.28007860 9.90664400 10.83174060 0.25785079 -0.01247609 -0.34746133 +H 13.57454660 9.78697040 12.62352600 -0.61691888 -1.43449439 -2.11296013 +H 14.14068380 8.44099420 11.49499400 -0.27087115 0.02616975 -0.20805304 +H 8.39083360 9.92810080 10.80097760 -0.18585545 0.01852291 0.47273082 +H 10.38922880 11.39706120 9.03752800 -0.06221993 0.02030841 0.26063717 +H 9.26504300 12.36087040 7.00440860 -0.61722256 -0.72558212 0.45393693 +H 8.19969160 10.89985640 6.89524900 0.37672601 0.25440426 0.42094993 +H 10.38920460 9.59670740 6.58127100 -0.82377864 -0.86914812 -1.31717171 +H 11.38229360 11.04061600 6.77257400 0.56644299 0.72460660 -0.58611620 +H 11.65188280 9.58228680 7.79190480 -0.46399733 0.65425757 -0.40860472 +H 8.28847240 12.80412160 9.31658840 0.14333914 0.56253494 -0.13108293 +H 7.26785760 11.46599740 9.20291920 -0.12953416 0.41117985 -0.70228065 +H 7.01178640 12.84096580 8.10822620 -1.28691748 1.06447982 -1.03660503 +H 9.83852800 8.98498140 9.18966200 -0.98404614 0.85001673 -0.31177088 +O 8.31309080 9.75008380 11.77670880 0.45362204 0.14060810 -0.48721175 +O 9.14840120 9.67069300 8.92562880 1.44574584 -0.99770889 0.73469272 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=1.0 energy=-94.02372474 stress="0.0004815727741768831 -0.00022965528595485045 3.907314536192739e-05 -0.00022965528595485045 0.0005390954397828647 0.00016368793964116745 3.907314536192739e-05 0.00016368793964116745 -5.7009944355817684e-08" free_energy=-94.02372474 pbc="T T T" +C 10.97843180 10.45950160 9.94502940 0.44448064 1.43139981 1.36297080 +C 12.19592740 9.48314960 9.91438380 -1.54818171 2.42114172 -1.32953462 +C 9.62751960 9.75762560 9.94768640 -0.11802752 2.82108686 -1.65038191 +C 13.48326660 10.25899020 9.88529780 1.73865089 -2.17317090 1.59263596 +H 11.05534340 11.10115260 10.90949880 -0.10764666 -0.86837150 -1.06986385 +H 11.08461220 11.25060740 9.13987360 -0.28506470 -0.86315050 0.26870130 +H 12.07404280 8.86918760 9.03757960 0.14697435 -0.53054480 -0.75006618 +H 12.10041960 8.84912940 10.74057520 0.16064457 -1.17657673 1.65374192 +H 9.55672260 9.15942660 9.05254640 -0.37335878 -0.49526174 -0.66084368 +H 9.49946340 9.16591220 10.78384540 -0.13797427 -1.54985564 1.99460729 +H 13.64519360 10.90321040 9.04967740 -0.04424218 0.45673903 -0.94658228 +H 13.63288500 10.84911000 10.80883520 -0.14256200 -0.02068223 -0.13300926 +H 14.30329340 9.44504820 9.91820200 -0.58157879 1.30314008 -0.23541680 +H 8.50983920 11.38344960 9.32073220 0.10225887 -1.08178856 0.92870477 +H 6.84792600 9.86869240 10.21550280 -0.64384051 -0.04882556 -0.73066732 +H 5.89186760 9.02285140 10.98158520 -0.49539801 -0.07876222 -0.37761392 +O 8.47516260 10.69685260 10.05616600 0.77275544 0.32471033 -0.95574730 +O 5.94816460 9.42993940 10.08897660 1.11211037 0.12877257 1.03836509 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=1.0 energy=-93.66464905 stress="4.416611070299298e-05 0.0005084537930613648 -6.484491076153893e-05 0.0005084537930613648 -0.00010819803993484913 0.00034139746074117726 -6.484491076153893e-05 0.00034139746074117726 0.0007107602652642577" free_energy=-93.66464905 pbc="T T T" +C 10.94965080 10.45568040 9.98282960 0.08823920 3.39400416 0.89816042 +C 12.07917180 9.54543180 9.96964960 2.05176046 -2.70775969 -3.55367497 +C 9.59172300 9.84989880 9.94923940 -0.02122411 -0.71810546 0.35131120 +C 13.48968480 10.14967200 9.89026900 -2.80278950 3.30869336 3.87134561 +H 11.08690480 11.14145880 10.90597020 -0.50645226 -0.72901989 -0.91817053 +H 11.08543120 11.15309340 9.12950340 -0.25688642 0.04978647 -0.01202492 +H 12.05398960 8.89996180 8.96707560 -0.39327857 0.76099242 1.60252432 +H 12.00663600 8.81695860 10.74825660 0.09373561 -0.71020068 0.93200513 +H 9.47100600 9.21069800 9.08670080 0.03818554 -0.46901766 -0.80230235 +H 9.44582700 9.21136680 10.80435320 0.09221466 -0.64735586 0.70685554 +H 13.61614580 10.85769760 9.10628180 -0.05762721 0.71621164 -1.04270707 +H 13.58370500 10.79992560 10.90340560 0.14644960 -1.03007146 -1.88929569 +H 14.28518160 9.51547020 9.90736900 2.15863660 -2.35418447 -0.03422873 +H 8.51717880 11.37071820 9.23689540 -0.09190708 -1.37203377 1.80752934 +H 6.94751840 9.80719940 10.16672420 -1.31042631 -1.15876370 -0.16501253 +H 5.36403200 9.72560780 10.22146160 0.62561776 -0.52932148 -0.07297905 +O 8.49974800 10.73273980 10.05133100 -0.54156903 2.50522420 -1.89576945 +O 6.15573200 9.14023800 10.11036380 0.68732107 1.69092186 0.21643372 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=1.0 energy=-94.14332856 stress="0.00025077757644433605 -7.955681561272225e-05 -6.2992867758615595e-06 -7.955681561272225e-05 7.382249775991739e-05 1.8687714956825316e-05 -6.2992867758615595e-06 1.8687714956825316e-05 7.57769015125052e-05" free_energy=-94.14332856 pbc="T T T" +C 10.96897440 10.44771500 9.91870440 -0.30265235 0.92666959 3.30829502 +C 12.12465260 9.49210920 9.92826420 0.61077865 0.15883238 -1.37736842 +C 9.60608720 9.77957200 9.87926480 -0.09274444 1.01071428 1.72738914 +C 13.45968040 10.20903600 9.99712680 0.83412330 -0.65547143 -3.10145024 +H 11.04663040 11.08004700 10.92668160 -0.26640564 -0.91759997 -1.76430142 +H 11.09984960 11.15366360 9.12180840 -0.07535159 0.65339359 -0.84044049 +H 12.09254360 8.86081100 9.00953060 0.05215984 0.08345370 0.29725070 +H 12.11666240 8.84469460 10.76359760 -0.49999743 -1.12072891 1.19404645 +H 9.55678620 9.23267280 8.98664700 -0.45981007 -1.13533170 -1.72003601 +H 9.45110520 9.07740120 10.72905800 0.16500019 0.30570961 -0.29501080 +H 13.57127360 10.88051200 9.06707380 0.01781939 -0.55983362 1.26132425 +H 13.59275500 10.76180900 10.87871060 0.07341869 1.12590951 1.43595840 +H 14.30603900 9.47400180 9.94327940 -0.45409427 0.38562719 0.01211338 +H 8.57824560 11.33095840 9.24332920 0.02108460 0.69911445 -0.73741349 +H 6.82249940 9.98846260 9.97153580 -0.05810317 -0.03097588 0.40877273 +H 5.65043840 9.50224200 10.92697300 0.12055300 0.14131989 0.45079348 +O 8.49760480 10.72950600 9.98113900 0.39143244 -0.93643323 0.55936392 +O 5.94761720 9.53655360 10.01331700 -0.07721115 -0.13436944 -0.81928660 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=1.0 energy=-93.9993872 stress="0.00011112374733760689 2.8629053379331397e-06 8.009075799391419e-05 2.8629053379331397e-06 0.0002487316534434354 -0.00016525349737521274 8.009075799391419e-05 -0.00016525349737521274 -0.0002864294073713649" free_energy=-93.9993872 pbc="T T T" +C 10.88017540 10.42061300 10.00050760 2.36597050 0.49423396 -1.81371447 +C 12.15790660 9.46990440 9.87917220 -2.06648234 0.59211960 1.07582522 +C 9.57066740 9.74962300 9.81883040 -0.16060493 0.29738023 1.02504828 +C 13.47784380 10.22089640 9.97305940 -1.43028843 0.41600023 -2.53430433 +H 10.96667220 11.07716780 10.86391080 -0.24508293 -0.20009955 0.70008592 +H 10.99383980 11.14131440 9.16123820 -0.03655038 0.05233018 -0.08876797 +H 12.03371080 8.86965320 8.96537460 0.27007616 -0.00051646 -0.02877627 +H 12.00783240 8.79380080 10.74956760 0.50102895 -0.16696881 -0.28670463 +H 9.53058660 9.21149460 8.86968960 -0.20038675 -0.18199287 -0.28837180 +H 9.43106360 9.07214420 10.65034900 -0.28149013 -0.76269424 0.25287752 +H 13.57539680 10.94527380 9.09812420 0.03248686 -0.79234933 0.67582645 +H 13.51278560 10.82464900 10.83147140 0.24389373 0.75560123 1.60941272 +H 14.24914480 9.49731680 9.92802960 1.35876824 -0.59231199 0.07593209 +H 8.59255800 11.37702900 9.26282140 -0.20180159 -0.64464024 0.81477744 +H 5.79114600 9.34597700 10.95540880 -1.28384872 0.33704880 4.68034247 +H 6.90053120 9.83214560 9.99679600 -0.40035699 -0.14236452 0.37529768 +O 8.49471900 10.69563960 9.98841040 -0.09967517 0.71576504 -1.23577070 +O 6.06146700 9.31115320 10.10220040 1.63434394 -0.17654126 -5.00901563 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=1.0 energy=-94.06760918 stress="0.0004706908028800516 7.357930983984559e-05 -1.1500960481372667e-05 7.357930983984559e-05 0.00039826519231156166 -0.00019593645040410766 -1.1500960481372667e-05 -0.00019593645040410766 0.000499053893072511" free_energy=-94.06760918 pbc="T T T" +C 10.98786000 10.49441500 10.01281480 1.63053567 -0.32736709 1.65994105 +C 12.20889480 9.50644120 9.92172680 -0.45044333 0.65664744 0.78121692 +C 9.69046300 9.80400080 10.00337060 -1.51811661 -2.41237816 -0.66492863 +C 13.59559460 10.25387900 9.94496680 -1.67839735 -1.62768717 -1.51048091 +H 11.09560840 11.06179060 10.97980660 -0.11387163 -0.04376376 -0.71609196 +H 11.03354180 11.15812320 9.17261780 0.15024085 0.92193004 -0.68292592 +H 12.05394800 8.92679200 9.02492020 0.26855500 -0.35025478 -0.81048226 +H 12.09975080 8.75579720 10.73887400 0.27528177 0.39169672 -0.06059584 +H 9.54685600 9.16125960 9.08123740 0.35634252 0.58980273 0.15225257 +H 9.56049220 9.03096220 10.77762760 0.36426344 0.20636868 0.41619983 +H 13.59822320 10.89153500 9.03125420 0.37995378 0.05446193 0.66911227 +H 13.65679300 10.76924260 10.87224640 0.33124631 0.95218124 0.81125097 +H 14.39433940 9.50162080 9.88085580 0.12429327 0.17235305 -0.03934125 +H 8.63198140 11.40556480 9.49751140 -0.44320335 -1.75828106 1.56817510 +H 5.93712840 8.91295320 9.33595100 -0.04575608 -0.04209545 1.30417457 +H 6.90634960 9.73250660 10.17294500 -0.55192853 -0.59866639 0.57429082 +O 8.52070320 10.61153100 10.15920760 0.31502177 2.62406522 -1.59004015 +O 6.14179740 9.08324500 10.30445640 0.60598251 0.59098683 -1.86172718 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=1.0 energy=-93.82684494 stress="-3.216954943098868e-05 0.0005040506580334193 3.458406475331836e-05 0.0005040506580334193 0.00013208244163139397 -0.00024226202340051024 3.458406475331836e-05 -0.00024226202340051024 0.0009509734758451421" free_energy=-93.82684494 pbc="T T T" +C 11.00130900 10.42802380 10.07086140 -1.92262630 2.58088409 -2.33426766 +C 12.16847480 9.55830200 9.91272700 0.10831695 -3.19615313 -0.64438451 +C 9.57963960 9.74275660 10.06033120 2.88881980 -0.07787230 -1.13867694 +C 13.52472800 10.21539660 9.96170620 -2.20097018 3.56321363 -0.84270479 +H 11.08233900 11.06523460 10.93984440 0.03693703 0.30776240 0.75987799 +H 11.01293080 11.22220140 9.16018180 -0.13981057 -1.34435521 1.54827907 +H 12.02235340 8.89000580 8.95813840 0.45584810 1.15680948 1.14587227 +H 12.10763060 8.77855440 10.71025120 0.16536524 0.16019525 -0.01728435 +H 9.52809720 9.19538440 9.10609000 -0.15726345 -0.33515158 -0.06449530 +H 9.59388400 9.03187360 10.87200080 -0.48788901 -0.43860465 0.58279564 +H 13.59143100 10.93120980 9.06961720 -0.05935956 -0.42580042 0.94878446 +H 13.67337360 10.84056880 10.87923940 -0.04085668 -0.49430157 -0.43383287 +H 14.29533460 9.57412940 9.80110420 2.48076462 -2.25647531 -0.09743958 +H 8.54008120 11.32728080 9.49960000 0.15305952 -0.74710864 0.58501151 +H 5.70423900 9.05012040 10.85146000 0.95161375 0.33599259 -2.36332497 +H 6.91108740 9.70372760 10.07081700 0.28086078 0.20299465 0.05882970 +O 8.52035400 10.61685620 10.19519180 -1.22891107 1.56304916 -0.01165604 +O 6.09770780 9.18702500 9.90082700 -1.28389897 -0.55507843 2.31861636 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=1.0 energy=-93.67849717 stress="0.0004452112899037504 0.0004460007971176108 7.586567449680266e-05 0.0004460007971176108 -3.816921256126221e-05 0.0005137225255409245 7.586567449680266e-05 0.0005137225255409245 -0.0003141051763373728" free_energy=-93.67849717 pbc="T T T" +C 11.02844920 10.46348460 9.94127700 -1.85572308 0.74740717 2.57384953 +C 12.15802160 9.54330980 9.95126720 1.55849609 -2.06921055 -0.64767316 +C 9.64211160 9.74862880 9.89501080 0.68761433 1.96537454 0.98883517 +C 13.53372400 10.24361180 9.89542120 -0.83399996 -1.21251519 3.63553425 +H 11.07647320 11.10211860 10.89294900 -0.31139292 -0.57419680 -0.84118843 +H 11.09202500 11.17467700 9.15202460 0.07987449 0.75103678 -1.19403966 +H 12.06581500 8.94173160 9.01943320 0.13786240 -0.26167386 0.22828462 +H 12.08689780 8.79707200 10.81496700 0.19123232 0.81614349 -0.79465212 +H 9.54044160 9.21665900 8.96190060 -0.12565160 -0.76814632 -0.40523873 +H 9.53043360 9.12519140 10.81861040 -0.11398608 0.10856874 -0.81278985 +H 13.61972520 10.88653900 9.08872160 0.19364939 1.55234847 -1.73611439 +H 13.63060700 10.78144840 10.88932520 0.08278590 0.07632775 -0.98345007 +H 14.35969960 9.54084220 9.91857620 0.28530968 -0.43118500 -0.28927687 +H 8.62466940 11.38372100 9.31313080 0.41452394 1.91462347 -2.41867235 +H 6.11641060 8.71085000 10.76661860 0.04262445 -2.66796215 5.29380698 +H 6.98553700 9.75738800 9.97305840 -2.08223633 -1.55889552 0.25041011 +O 8.58709840 10.75764780 9.98657340 -0.51124996 -2.75509163 2.67572868 +O 6.13118340 9.12528460 9.98473200 2.16026694 4.36704661 -5.52335370 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=1.0 energy=-94.22932082 stress="5.337083245997144e-06 0.00014526585707123058 7.538860474676576e-05 0.00014526585707123058 6.204035105091456e-05 0.00012196031789705668 7.538860474676576e-05 0.00012196031789705668 0.00019749160354244014" free_energy=-94.22932082 pbc="T T T" +C 10.98516520 10.49636180 9.91078160 -1.85203330 -1.21352499 1.67308407 +C 12.10302260 9.53954000 9.86530200 1.56421533 -2.53924388 -0.18163276 +C 9.63381320 9.75864320 9.87779500 -0.00429085 0.40268421 1.33824942 +C 13.44617300 10.22592460 9.92282740 0.90402932 -0.38500820 -0.34551798 +H 11.04717940 11.08442140 10.83322300 -0.07235820 0.13663463 0.23666455 +H 10.97847880 11.18722800 9.12484400 0.29417233 1.26886076 -1.70151749 +H 12.08394760 8.83924140 8.94913520 -0.17129690 0.96188382 0.85242094 +H 12.10662500 8.79859940 10.73334780 -0.47773410 0.73198272 -0.63790852 +H 9.55535340 9.14193520 9.00039980 -0.03000109 -0.53329545 -0.85513555 +H 9.47342980 9.11141720 10.76494860 0.50034185 -0.04866078 -0.25731141 +H 13.59361340 10.87464620 9.05831600 0.07291741 0.36997249 -0.14253830 +H 13.60622660 10.78121840 10.83748420 -0.27660812 0.63233308 0.46592095 +H 14.29900300 9.52921100 9.93620700 -0.12633250 -0.27422652 -0.25546928 +H 8.54134660 11.31244080 9.31478760 0.04556303 0.47049839 -0.56591100 +H 6.82295060 9.81687040 9.92484020 0.03048350 -0.18874140 -0.48656910 +H 5.49744440 9.49451240 10.55563760 -0.03390704 -0.29443579 -0.66758122 +O 8.50403000 10.62922180 9.98811540 -0.39446724 0.01601252 0.40097278 +O 5.97564100 9.34807600 9.70304660 0.02730656 0.48627441 1.12977990 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=1.0 energy=-93.82589643 stress="0.0002907906805976032 -0.00017329722977817654 -3.817035475743225e-05 -0.00017329722977817654 0.0005186459028375307 0.0001391892610994714 -3.817035475743225e-05 0.0001391892610994714 0.0008230939603534628" free_energy=-93.82589643 pbc="T T T" +C 11.01614060 10.53598500 9.98630740 -1.03067568 -1.17529534 0.19343341 +C 12.14147800 9.55853760 9.93612400 0.84260150 -2.84617473 -0.35775741 +C 9.66440100 9.76512340 9.93870680 -0.62741791 2.01209958 0.45190230 +C 13.49873300 10.18848840 9.89307140 2.12835544 1.19327470 1.63496746 +H 11.10840020 11.08492900 10.92673640 -0.25877717 0.34254589 0.13547883 +H 11.10360780 11.22561580 9.14840180 -0.12166772 0.36810468 -0.30517349 +H 12.12334160 8.87438200 9.02106640 -0.50096607 0.67811941 0.61599441 +H 12.08724000 8.78172960 10.79628300 0.00906607 1.17168962 -0.85632791 +H 9.58297320 9.16067660 8.99878400 -0.13935057 0.26243786 0.56453524 +H 9.55136560 9.14770100 10.86064560 0.01525519 0.09083883 -0.61343746 +H 13.64129120 10.90334980 9.03337080 -0.19547575 -0.49470600 0.58439739 +H 13.69925620 10.79021180 10.88537100 -0.32152326 -0.70553155 -1.60555287 +H 14.36293480 9.44877360 9.86764340 -0.94243975 0.53278296 -0.14258370 +H 8.65970920 11.42075460 9.31030940 -0.16334238 -0.73778347 0.85937631 +H 6.07324280 10.14493380 9.96812260 1.33818186 3.03909852 -1.47230034 +H 6.58964100 9.00595520 10.80514200 0.77461829 -0.07604485 0.28195439 +O 8.51815360 10.77522140 10.06239280 1.31376071 -0.65915031 -1.19373538 +O 5.82101500 9.36619120 10.37061380 -2.12020280 -2.99630581 1.22482882 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=1.0 energy=-93.99280349 stress="4.255639429188206e-05 0.00016877058776764795 1.8749980251865125e-05 0.00016877058776764795 0.00012470336129373634 -8.6996145237972e-05 1.8749980251865125e-05 -8.6996145237972e-05 -5.17580951584436e-05" free_energy=-93.99280349 pbc="T T T" +C 11.07873720 10.48313400 10.04249660 -2.51192870 -0.39779534 -0.72308813 +C 12.18268880 9.53437040 9.94911700 2.00103443 -1.54500339 -2.06923534 +C 9.72015260 9.73001600 9.89797360 -0.60119362 1.06452880 3.83849964 +C 13.56091500 10.20630980 9.97193900 -0.96942324 0.60395478 -0.12611394 +H 11.09860260 11.07390580 10.94452660 -0.09567918 0.22564464 0.76118581 +H 11.06366200 11.19816980 9.21882520 0.37945540 0.35910476 -0.40505774 +H 12.09916620 8.88192780 8.97414220 0.06037785 0.99891226 1.39796053 +H 12.20393540 8.81857260 10.75594740 -0.42031087 -0.54051616 0.63988144 +H 9.60421200 9.24996100 8.97145620 0.02235590 -0.90435317 -1.59906651 +H 9.54852140 8.96981960 10.77622480 0.49943169 1.01812880 -1.54637580 +H 13.66448240 10.87250140 9.10829680 0.03598369 0.35296498 0.02563537 +H 13.65293240 10.77417020 10.91336500 0.24094052 0.06158969 -0.17945949 +H 14.34939900 9.49353540 9.88678940 0.84935567 -0.77736419 0.13933921 +H 8.59047780 11.37464800 9.49116660 0.21085405 0.45203389 -0.57078505 +H 6.92353460 9.85753460 10.21283260 0.40462311 0.12268400 -0.26053081 +H 5.87331540 9.07166080 9.39872720 -0.46763810 -1.28635457 -3.19883521 +O 8.57855060 10.64470000 10.11457000 0.32528399 -0.93766968 0.42894487 +O 6.04878640 9.42909880 10.22000580 0.03647740 1.12950991 3.44710115 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=1.0 energy=-135.22788818 stress="-0.0007332280066684643 0.0004369775472384674 0.0003541791164800899 0.0004369775472384674 0.00034910047540246823 0.0003307629403151506 0.0003541791164800899 0.0003307629403151506 0.0002961558631176851" free_energy=-135.22788818 pbc="T T T" +C 12.38194760 11.01622480 10.73107480 0.53733373 -1.52623031 2.10138836 +C 13.65053700 10.16358320 10.93053080 -1.37723434 -2.28822154 -0.27960845 +C 11.07090140 10.22063060 10.86792960 1.29625471 0.21224892 -1.08071694 +C 14.92942180 10.88313740 10.80745240 1.02487275 3.39960699 0.92026329 +C 7.94222560 9.96060920 8.46368720 -0.77977991 0.18596115 -2.69297391 +C 7.11106540 11.15251480 8.95340100 1.46315969 0.37025032 -2.45486061 +H 12.45129600 11.79042320 11.49529500 -0.38042445 0.37653362 0.39911764 +H 12.43665320 11.52001960 9.81807200 -0.01647786 0.85687877 -2.06512336 +H 13.61384520 9.29737380 10.19102780 0.08363713 0.69814224 0.45269538 +H 13.57473900 9.63106140 11.92412320 0.09601387 0.50055929 -0.52750365 +H 11.02792740 9.42028320 10.09024260 0.00090572 0.19109952 0.09297540 +H 11.01871180 9.72498100 11.81890320 -0.04253953 -0.35612706 0.85771336 +H 15.08998320 11.41020540 9.82465480 -0.33392256 -0.38408443 0.53245258 +H 14.99450400 11.75519260 11.62773580 -0.16771254 -1.48089167 -1.49331990 +H 15.82867740 10.31153040 10.97954920 0.35966171 -0.67544236 0.11009859 +H 10.18524020 11.79521820 10.18339320 0.23507913 0.80635825 -0.68084183 +H 9.02510360 10.19439240 8.33124620 -0.58150116 -0.34885890 0.35413966 +H 7.54521020 9.61927860 7.39506840 0.74529767 0.47459449 1.88196691 +H 6.06739400 10.94658120 8.93088440 -1.02757952 -0.17264756 0.18521448 +H 7.47778420 11.44345060 9.89196620 0.25340803 0.45124109 1.77766411 +H 7.32680440 12.03111760 8.25348700 -0.30028177 -0.93459443 0.58242429 +N 7.77695840 8.72001260 9.33070160 1.47285417 3.88952990 -2.38415385 +O 9.96838040 11.08434780 10.77803380 -1.30867143 -0.31373278 0.66035941 +O 8.70183000 7.98090860 9.37027600 3.50619257 -3.17599263 0.04072616 +O 6.76952680 8.64151880 9.92944780 -4.75854582 -0.75618087 2.70990286 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=1.0 energy=-135.56631761 stress="0.0008497501663207393 0.00019955082095777892 0.00015910322662973162 0.00019955082095777892 0.0005509297030930687 0.00018504583461713688 0.00015910322662973162 0.00018504583461713688 8.443496069269319e-05" free_energy=-135.56631761 pbc="T T T" +C 12.53124120 11.03937640 10.73469700 -2.63310291 -0.90270509 1.48274004 +C 13.73813100 10.17015580 10.91792500 1.67938464 2.04661646 -1.75926140 +C 11.20252680 10.12816680 10.86881660 1.29498868 1.22249480 -1.57003170 +C 15.04507040 11.08337720 10.81345940 -0.38376466 -3.10911422 -0.78661579 +C 8.20820340 8.50080920 9.24059680 0.15930553 1.29070409 2.44072152 +C 7.29053500 7.43498260 9.68851400 -1.20915794 -1.37646586 -2.14599448 +H 12.43125280 11.84103920 11.51406580 0.24007230 -0.49442240 -0.27775544 +H 12.45894900 11.54405340 9.79410860 0.28333297 0.39066327 -1.06362130 +H 13.79520320 9.39575420 10.12884100 -0.04556112 0.04975095 0.18918869 +H 13.73010140 9.70780840 11.86666620 -0.05082834 -0.79632216 1.37288040 +H 11.23551880 9.35944960 10.04257140 -0.10001223 0.38305499 0.38587041 +H 11.25525160 9.62356960 11.79145980 0.06762771 -0.88470384 1.48241488 +H 15.15564920 11.50073440 9.82462580 -0.28608704 0.62701516 -0.51057786 +H 15.09612080 11.80015900 11.58071320 0.00339986 1.22167314 1.08065452 +H 15.91635240 10.40661280 10.88009760 0.07190909 0.14935997 0.32390508 +H 9.86230820 11.19846160 9.93616760 -0.12701877 -0.45079500 1.73204677 +H 8.86101260 8.28316740 8.44167800 0.52879902 -0.33151727 -1.50565332 +H 8.92770200 8.78352160 10.07736280 -0.79244261 0.09116052 -0.61728251 +H 6.71963400 7.65748400 10.55145440 -0.65131594 0.63327236 1.08898298 +H 6.54648800 7.17572180 8.86192200 0.63891041 0.29766055 0.81087193 +H 7.79659080 6.49530300 9.89823620 0.53507607 -0.20919124 0.01365622 +N 7.49695080 9.82283440 8.91231720 -0.63162617 0.06796688 0.25282737 +O 9.97523840 10.85410540 10.89138180 0.01638193 0.52242083 -2.07886800 +O 8.23616360 10.68767980 8.41108060 -0.21300414 0.03171139 -0.01616902 +O 6.27710940 9.98655840 9.18375580 1.60473365 -0.47028826 -0.32492999 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=1.0 energy=-135.38262984 stress="0.00038135213812751697 -0.0001618888558431772 -1.6322632386772624e-05 -0.0001618888558431772 0.000543475855717592 -0.00016421915448287138 -1.6322632386772624e-05 -0.00016421915448287138 0.0002678331679722885" free_energy=-135.38262984 pbc="T T T" +C 12.55398320 11.08667260 10.75517840 0.79998846 -2.55424231 -0.96198388 +C 13.80209260 10.09306040 10.90012380 -0.93131197 1.28565016 -0.71955626 +C 11.22114540 10.28950760 10.95047100 0.88392056 3.17183831 -3.30500825 +C 15.12568080 10.83168500 10.77032420 -0.82150694 1.65492029 0.12267130 +C 7.22004720 10.06840840 9.85074280 2.23545953 0.92008092 -0.05359648 +C 7.41561120 11.16662340 8.85118100 -0.93405899 1.84674534 0.32630870 +H 12.63330460 11.80063940 11.52215940 0.08722866 1.36759426 1.19135407 +H 12.65671680 11.61218340 9.75022380 -0.49704659 -0.55185461 0.83556771 +H 13.71749780 9.31944500 10.13890860 -0.03852186 -0.33374949 -0.32130821 +H 13.72392860 9.60365720 11.85787600 0.00972853 -0.34876017 0.70599965 +H 11.19334220 9.54100900 10.15381260 -0.53667695 -0.16223095 -0.44227395 +H 11.15055660 9.78005940 11.83009940 -0.03722711 -1.23381806 2.93122383 +H 15.18202780 11.38001020 9.78104120 0.09257879 -0.43754190 0.83727925 +H 15.17851840 11.59160860 11.60529100 0.06605303 -0.32831213 -0.73590971 +H 15.98409280 10.20538320 10.89632940 0.75418181 -0.68515105 -0.09371152 +H 10.23096400 11.79473580 10.04479940 -0.35623245 -1.39812806 2.32454909 +H 6.27701080 10.04210640 10.32862420 -1.19225767 -0.27586705 0.41716960 +H 8.01848480 10.14776400 10.60679040 -0.08384225 0.41486283 0.37853878 +H 8.40040880 11.18632680 8.40900100 0.53375540 -0.16311471 -0.12431359 +H 6.68053860 11.13811660 8.03883920 -0.09231700 -0.17948277 -0.12265674 +H 7.24701940 12.17368920 9.36164280 0.23404635 -1.02946496 -0.38120410 +N 7.55371960 8.76616980 9.30593780 -1.39884695 -3.07664003 -0.76799211 +O 10.10853060 11.25127760 10.93261900 0.50532844 0.52674789 -2.37372281 +O 6.91878160 7.78687880 9.76030240 -0.25374602 0.37374542 0.74592266 +O 8.36817460 8.58261160 8.40094660 0.97132319 1.19617281 -0.41334703 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=1.0 energy=-135.28918031 stress="0.00031034400548906075 -0.00030128665824556266 0.00023301500917769478 -0.00030128665824556266 0.0005645503861792464 0.0005017761460022923 0.00023301500917769478 0.0005017761460022923 0.00027014986636359736" free_energy=-135.28918031 pbc="T T T" +C 12.56483940 11.09537280 10.70282520 1.15003921 1.09489142 0.19712119 +C 13.79006480 10.14672240 10.93609080 -2.12516988 -0.45613716 -2.31737984 +C 11.25014600 10.37104260 10.74339020 -1.23537965 3.04640003 -1.24734238 +C 15.09723320 10.79763000 10.86933160 0.93814196 2.17500811 0.01216280 +C 7.22201940 10.07581920 9.88471780 -2.01705627 -0.62698308 -0.96851781 +C 6.71600540 11.02927440 8.76203440 -0.88559181 -0.53105627 2.59372717 +H 12.60082740 11.93469140 11.48694420 -0.21248183 -0.95055756 -0.78294378 +H 12.65941720 11.63266720 9.69432800 0.05908547 -0.62965934 0.95807065 +H 13.71024660 9.33456060 10.14023020 0.19894039 0.62083810 0.58044487 +H 13.67295440 9.62079640 11.84497220 -0.30293393 -0.64708106 1.50408853 +H 11.14143120 9.66941520 9.94577400 0.05481451 -0.92205693 -0.72768716 +H 11.03243000 9.92659640 11.67081900 -0.34900707 -0.67478759 1.46133543 +H 15.28648580 11.26869460 9.89687440 -0.16056690 0.13109454 -0.25419978 +H 15.22255540 11.63832680 11.61607860 -0.08562731 -0.77031047 -0.35744193 +H 15.89457780 10.09784160 10.97351620 0.92070965 -0.72739474 0.43947666 +H 10.25129000 11.80497420 9.73073460 0.67836259 1.42952635 -3.04219802 +H 6.38369700 9.82745340 10.58181720 0.64032006 0.29340422 -0.08107872 +H 8.11666440 10.40584860 10.39413080 0.39924803 0.40367962 0.35095512 +H 7.50488980 11.24586640 8.11295120 1.27957068 0.40613342 -1.38495750 +H 5.86104400 10.56790740 8.23732680 0.18505923 0.29999463 0.05551412 +H 6.41970520 11.97109720 9.30359940 -0.02666915 -0.58203068 -0.56551109 +N 7.64393880 8.68315120 9.36547460 0.97801267 3.98718809 -3.54457144 +O 10.11103200 11.39783140 10.54011000 0.47847889 -2.75271873 3.56269329 +O 7.79250400 7.85124000 10.20500620 0.25431469 -2.67029009 1.26844723 +O 8.02208320 8.68557340 8.12433460 -0.81461424 -0.94709483 2.28979237 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=1.0 energy=-135.46188787 stress="0.000517553382838627 -0.00016437316372055252 2.801168698716291e-05 -0.00016437316372055252 -0.00016751548893903322 0.00013379730874674863 2.801168698716291e-05 0.00013379730874674863 0.0003967739022946053" free_energy=-135.46188787 pbc="T T T" +C 12.58379140 11.08128960 10.80134820 0.04099921 2.00028453 3.61400930 +C 13.78688360 10.22924600 10.96713120 0.39088445 -2.06188627 -0.82508989 +C 11.30329660 10.35438640 11.05817980 -1.53058568 0.54059998 1.49323293 +C 15.14047860 10.89159120 10.78135980 -0.71987182 0.70811400 1.18097234 +C 6.87250520 8.42872440 8.89642880 -1.38954426 0.00051275 3.10069679 +C 5.49804060 9.05490680 8.56858500 3.30646942 2.89413294 1.01409661 +H 12.69925900 11.92297860 11.60675480 -0.44474613 -0.93265565 -1.02900459 +H 12.54460520 11.60823800 9.90324620 0.04997708 0.85474992 -2.08541667 +H 13.66994860 9.41920120 10.18505560 0.38091085 0.21705188 0.50950283 +H 13.74716480 9.68552420 11.94080660 0.01809781 0.26788743 -0.25950108 +H 11.16643020 9.59088760 10.30926660 -0.17462256 -0.75570726 -0.36446688 +H 11.32927000 9.89767540 12.10229840 -0.04044526 0.23000865 -1.05658807 +H 15.22186580 11.37385700 9.83954040 0.00162917 0.51015210 -1.36941920 +H 15.29104180 11.70863240 11.51882340 0.01938849 -0.31094806 0.03053083 +H 15.94943920 10.19404000 10.85548020 0.69648115 -0.63699802 0.20411194 +H 9.66500120 11.14026520 10.20143960 -0.25998577 -0.07504812 -0.60813147 +H 7.16739620 7.62987320 8.28496240 0.46126787 -1.25408686 -1.17021805 +H 6.82350520 7.99891620 9.98348740 0.22685344 0.57437442 -1.52768490 +H 5.30662480 9.92273500 9.27628280 0.12824927 -0.89663037 -0.64629955 +H 5.58007460 9.47240160 7.58108760 -0.36198618 0.25698246 -0.80852536 +H 4.75107720 8.36859620 8.65441640 -2.21675220 -2.18426826 0.13989166 +N 8.02273280 9.37585800 8.95944880 0.70594150 -1.00923477 -0.47273443 +O 10.08122520 11.21996360 11.06529580 1.58169985 -0.56255600 0.59740536 +O 9.18403200 8.91549260 8.82707480 -0.85354204 0.14222254 0.07430038 +O 7.75290860 10.54769520 9.15395460 -0.01676763 1.48294606 0.26432920 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=1.0 energy=-135.27987836 stress="0.0005610908362594428 1.4274156608639488e-05 5.292698002150251e-05 1.4274156608639488e-05 0.0003836628883606289 -0.00035055102084785084 5.292698002150251e-05 -0.00035055102084785084 0.0006853019110038932" free_energy=-135.27987836 pbc="T T T" +C 12.47232040 11.12343880 10.65027480 -0.63626688 -0.32377869 -0.05511172 +C 13.58745960 10.14852760 10.89435740 2.65930597 1.82151042 0.10093487 +C 11.14823660 10.45594060 10.82453500 -1.44357457 -2.11268593 0.35859902 +C 15.01498720 10.94488760 10.82161460 -1.46493431 -2.81835549 -3.13746745 +C 6.99768160 8.67795920 9.82943360 -1.16139524 1.18730964 1.62514741 +C 7.72406060 8.74041980 11.15321620 1.01434233 3.16124121 0.21221802 +H 12.49158140 11.92303780 11.36762820 0.27178678 0.82273144 0.57732348 +H 12.49833300 11.58957040 9.65452040 0.25398855 -0.06819251 -0.16362618 +H 13.65314120 9.40226480 10.12058380 -0.21018805 -0.69257649 -0.41534441 +H 13.52505740 9.66500420 11.88168680 -0.14708475 -0.01671149 -0.06952517 +H 11.03186260 9.54557740 10.15437720 0.39138706 0.54155652 0.34497715 +H 10.96934620 10.04278000 11.86011200 0.62469000 0.31147606 -0.46860177 +H 15.15802940 11.38653220 9.78178200 -0.32808597 -0.26443634 1.00163259 +H 15.10438060 11.67663300 11.52831620 0.13758621 2.15511506 2.09372749 +H 15.82369480 10.22106460 10.92291680 0.28569545 -0.18000686 0.21956148 +H 9.91726220 11.39865340 9.59342340 0.04963823 -0.20160512 2.90733989 +H 5.96845580 9.11908100 9.93528420 0.84640108 -0.21114530 -0.30183346 +H 6.88702200 7.67686940 9.53440260 -0.04175117 -1.72705680 -0.83087220 +H 8.73154000 8.33042840 11.12730880 0.22350522 -0.21735000 -0.16059409 +H 7.84621720 9.86911580 11.49094280 -0.13374805 -1.90856204 -0.69379184 +H 7.17445840 8.28451540 11.93499880 -0.83747530 -0.82258424 0.81764849 +N 7.70311760 9.41286760 8.77762560 -1.80211454 2.17527669 -1.36917569 +O 9.99725080 11.26659980 10.63981220 -0.47551994 1.02813232 -3.30584522 +O 6.98070140 10.31582360 8.18294600 1.89398760 -1.73610435 0.89067132 +O 8.88528280 9.15816500 8.55100240 0.02982430 0.09680229 -0.17799202 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=1.0 energy=-135.66981726 stress="0.00020494194318978795 -0.00023634382444734774 -3.370695795887624e-05 -0.00023634382444734774 0.0002581225719006572 0.00029502290438115474 -3.370695795887624e-05 0.00029502290438115474 0.00043397235421699143" free_energy=-135.66981726 pbc="T T T" +C 12.45365060 10.97367740 10.76245900 0.54237761 2.99350757 -0.88429228 +C 13.74670080 10.20982260 10.91218140 -1.07205593 -1.01793257 -2.55121294 +C 11.19948720 10.18558940 10.84337040 0.35851202 -1.80984390 -0.62837062 +C 14.97364920 11.04169500 10.78899680 1.89430776 -2.32399830 0.10100097 +C 8.15308540 8.51413040 8.98024260 0.57395481 1.74746135 -1.31579087 +C 7.27727020 7.44323760 9.48253480 -0.57171640 -0.46553692 1.21919960 +H 12.39830160 11.82229380 11.50801560 0.08228511 -0.61200149 -0.24833418 +H 12.52619220 11.54631820 9.76624160 -0.32090694 -0.63780134 0.83971477 +H 13.72671760 9.39022840 10.09938920 0.19449403 0.81287894 0.85745307 +H 13.70185140 9.68406300 11.82273300 0.24640259 -0.86630376 1.63325147 +H 11.24832500 9.39393980 10.03436080 -0.13838023 0.31051036 0.29375523 +H 11.22858080 9.60691460 11.77996580 -0.35616057 0.08428438 0.20956778 +H 15.13648520 11.53557280 9.85734680 -0.18945055 0.43386425 -1.07843901 +H 15.02341700 11.75319600 11.55265300 0.07353307 1.49107901 1.46636682 +H 15.88560820 10.36308260 10.94094400 -0.83318709 0.76353549 -0.18104278 +H 9.87893360 11.26772000 9.90850200 -0.08797095 0.37038241 -0.79292255 +H 8.40444580 8.41447020 7.87687400 0.02541317 0.04089079 1.09794877 +H 9.05257740 8.72138600 9.58076880 0.12516968 -0.35311238 -0.16620225 +H 7.05022800 7.56031840 10.57632040 0.08963840 -0.05206072 -0.76577551 +H 6.33602080 7.37317780 8.93056000 -0.13465384 0.09760251 -0.03094401 +H 7.79768040 6.49474420 9.35187720 0.19637008 -0.35883824 0.01319946 +N 7.48266780 9.92492860 9.01881980 -2.31780567 -1.23353239 0.59931263 +O 9.99468600 10.89905380 10.78505580 -0.39969213 -0.03522516 0.93802764 +O 8.00019680 10.85865320 8.42648600 0.88312500 0.54783312 -0.30383810 +O 6.35835720 9.98047400 9.58616440 1.13639695 0.07235699 -0.32163311 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=1.0 energy=-135.28216068 stress="0.00032551393724593785 0.00013269341671821755 0.0003038242436448365 0.00013269341671821755 0.0007461947730850325 0.00045893853427523445 0.0003038242436448365 0.00045893853427523445 0.00012125766128268297" free_energy=-135.28216068 pbc="T T T" +C 12.34372980 11.08988800 10.65773940 0.24778359 1.33621406 -1.43880709 +C 13.46841100 10.15565220 10.89508320 1.54339653 -2.18507492 1.93394999 +C 11.03853280 10.41626800 10.68696020 -2.96771529 -1.74629766 1.38023409 +C 14.85816820 10.82656720 10.79616120 0.44290375 -1.05354013 1.19046830 +C 6.98324300 9.83204880 9.67081380 3.72143880 2.23921703 2.08816520 +C 6.48132100 10.46664460 8.48807160 -3.49514921 -0.64787081 -3.03823653 +H 12.35879680 11.96616080 11.36435740 0.04395555 -0.50769819 -0.54373316 +H 12.51480200 11.45086540 9.59435840 -0.25137383 0.28205811 0.76398669 +H 13.47857480 9.25657760 10.20363100 -0.32252573 0.84228074 0.33446518 +H 13.35539940 9.64489480 11.96466460 0.25529325 0.95516977 -1.69780548 +H 10.92408420 9.47353180 10.08253180 0.70086755 0.54914618 0.02497327 +H 10.74978320 10.05622440 11.72744420 0.63265711 0.31520080 -0.68620944 +H 15.05794480 11.24645980 9.81745620 0.02747052 0.14897337 -0.50744546 +H 14.99624120 11.61552400 11.54927800 -0.23813134 0.21768900 -0.03920474 +H 15.67745540 10.08919740 11.05310560 -0.65087580 0.43825647 -0.44996885 +H 10.00650080 11.56259320 9.50365980 0.14044609 0.70926366 -1.64304536 +H 6.31615120 9.30347140 10.27789560 -1.14454535 -0.99996905 0.94583397 +H 7.52614080 10.64770060 10.32693080 -1.04626564 -1.23883727 -0.66246073 +H 7.16985740 11.00633420 7.87543940 0.91022390 0.43047136 -0.27808887 +H 5.95150880 9.71291080 7.75719820 0.97146440 0.91886565 1.07130534 +H 5.63404920 11.16010660 8.70758280 0.49013797 -0.16999802 0.26342939 +N 8.19174940 8.93592540 9.44163300 -2.31700391 -1.99415878 2.90306340 +O 9.86264380 11.22699980 10.37272380 0.40540850 -0.29533281 1.36468351 +O 8.43445020 8.09810580 10.35706500 0.01626539 0.97042486 -0.36621093 +O 8.73283380 8.95473900 8.38212980 1.88387322 0.48554658 -2.91334171 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=1.0 energy=-135.68305534 stress="0.00012293303836979818 1.1676665204775406e-05 0.00016526108080880067 1.1676665204775406e-05 0.0005665931946670932 0.00033847750800983353 0.00016526108080880067 0.00033847750800983353 0.0005981470753963957" free_energy=-135.68305534 pbc="T T T" +C 12.60331000 11.20907160 10.85062860 2.12556283 1.97856017 1.08483479 +C 13.81411560 10.29369740 11.09189820 -0.61038295 -0.02573571 1.83230735 +C 11.29800920 10.55358520 10.92650780 -0.66674242 0.10151130 -3.63869146 +C 15.17917340 10.96038220 10.95321160 -0.73786301 0.65097745 -0.67346011 +C 7.97588100 9.74398000 8.67512820 1.33533384 -0.52937957 2.34272505 +C 9.12016120 8.86569820 8.19153040 -1.31578876 -1.07393179 -0.99000373 +H 12.67168980 12.10346400 11.57674280 -0.21105438 -1.06347700 -0.58416607 +H 12.73676560 11.69480960 9.88007160 -0.08088562 0.03658835 -0.54418204 +H 13.69889660 9.41071940 10.46609300 0.24257359 -0.35528327 -0.37670101 +H 13.72274920 9.91450400 12.16169060 0.06696372 0.15408953 -0.84499466 +H 11.28452220 9.73875240 10.12444340 -0.02962388 0.38016141 0.79257375 +H 11.11490900 10.10272360 11.84672620 -0.64703531 -0.71460402 1.93793440 +H 15.27615980 11.32944520 9.89947420 0.34802448 -0.23493920 0.55043521 +H 15.26911800 11.84369740 11.62037600 -0.06388271 -0.26060167 -0.15521280 +H 15.96013160 10.25400200 11.21693080 0.44828878 -0.15434678 -0.14516549 +H 10.42368800 12.09871940 9.90104320 0.44061847 -0.43190360 0.23271136 +H 7.53567580 10.33149720 7.93284580 -0.87448702 1.03130542 -1.32813976 +H 8.32185840 10.39333300 9.51614720 0.03041765 -0.00077179 -0.44081905 +H 9.49296740 8.22984980 8.99830460 0.06661338 -0.03070017 0.07830110 +H 8.69784020 8.17187740 7.36609240 0.86545417 0.88836390 0.95700869 +H 9.93478080 9.48323900 7.80412580 0.03860529 0.07302975 -0.16276661 +N 6.85605960 8.97873160 9.35029660 0.97386713 -1.02679313 -0.99149275 +O 10.22101480 11.46968700 10.62316880 -0.63197255 -0.05854231 0.52782632 +O 5.72704760 9.43417480 9.21792160 -0.84752047 0.32055091 0.30524051 +O 7.15984460 7.90189840 9.89649500 -0.26508423 0.34587183 0.23389701 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=1.0 energy=-135.14806577 stress="0.0011422425319664233 8.959218237020977e-06 -0.00033244709920560595 8.959218237020977e-06 0.0006150338403440021 0.0003611574919318658 -0.00033244709920560595 0.0003611574919318658 0.00019999786904892027" free_energy=-135.14806577 pbc="T T T" +C 12.52090280 11.02733660 10.71947980 2.08561468 3.70891736 -0.93358202 +C 13.72519840 10.13766340 10.86150740 1.61271242 -0.31461796 -0.25674464 +C 11.19429280 10.40693980 10.80423480 -0.76656733 -0.15009751 0.40451144 +C 15.14320800 10.81220480 10.75551980 -2.23293633 2.28136124 1.14670475 +C 6.79352660 8.39256000 9.38638000 -2.96410127 3.98876684 -4.11591075 +C 7.36885180 7.71421880 8.21223600 1.27139891 -2.48100966 -0.33936807 +H 12.62977520 11.90669680 11.47347220 -0.39708050 -1.24624327 -0.67809761 +H 12.64507600 11.61482780 9.71732880 -0.36090085 -0.85798337 1.13345683 +H 13.73379560 9.35774320 10.10945820 -0.29689196 -0.51863883 -0.60653831 +H 13.72439360 9.59511980 11.78962600 -0.27356527 -0.39223341 0.97121499 +H 11.04378260 9.69922140 9.99152220 -0.12435863 -0.28245435 -0.50999636 +H 11.16990840 9.81898960 11.71709940 -0.19289148 -0.44508543 0.67467154 +H 15.19000900 11.34308500 9.79589000 0.38519051 -0.13813011 -0.16599799 +H 15.15175740 11.65734020 11.54802720 0.24160630 -1.03567492 -0.90865189 +H 15.98967140 10.17614540 10.93911660 0.39799834 -0.61166859 -0.05755224 +H 9.52627240 11.13626560 10.12407340 0.00222228 0.28524779 0.22034777 +H 6.93278100 7.98870480 10.28231400 0.82515667 -1.92384507 4.02847825 +H 5.66338220 8.62565700 9.26776540 1.36621827 -0.74809139 0.17666907 +H 7.19051720 8.15531800 7.23948560 -0.35912420 0.43039849 -0.20706733 +H 8.47576020 7.55500720 8.27142440 -0.51952211 0.39783101 0.21155406 +H 6.99759920 6.63915860 8.16967080 -0.02247404 1.00123617 0.06965974 +N 7.27924060 9.86903140 9.53330580 2.72071865 -0.22615982 -0.57986042 +O 10.14343960 11.38226960 10.85119940 -0.07004515 -0.25074426 -0.44793426 +O 6.66173640 10.60507320 10.31072720 0.69142588 -0.33285601 -0.92085354 +O 8.40984060 10.14011640 8.90245460 -3.01980382 -0.13822494 1.69088702 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=1.0 energy=-147.8278971 stress="0.000189536656606792 0.00039464930507117287 0.0005839737940582487 0.00039464930507117287 0.00036275139235885176 2.329631422368587e-05 0.0005839737940582487 2.329631422368587e-05 0.0009820372545533528" free_energy=-147.8278971 pbc="T T T" +C 10.36898380 10.41417540 7.62586300 1.93012418 0.02774439 2.44052016 +C 11.41740880 9.30467680 7.34662660 -2.26751723 -1.77221069 0.71642005 +C 8.97638360 9.90858620 7.78274340 -0.98980709 1.41100376 -5.01223462 +C 12.84488480 9.75609240 7.33352420 -1.55428036 4.11488936 0.12291420 +C 9.05725000 10.17654360 13.17778800 0.41534129 2.92689409 0.37344344 +C 10.27390240 9.65585940 12.46949120 -0.54571586 -0.16838884 -1.73768761 +C 9.35518100 10.50352200 14.64021100 1.37065874 -2.94814115 1.72515222 +H 10.66834080 10.90583920 8.65938680 -0.37315882 -0.56874451 -1.70147720 +H 10.48173680 11.15337260 6.85613560 -0.22800115 0.88180437 -0.59487214 +H 11.06564640 8.75150480 6.38479500 0.82475672 0.70118953 1.14490758 +H 11.24960700 8.55483360 8.20961660 0.35686276 0.60788662 -1.07987584 +H 8.57073740 9.57780380 6.71403140 0.95364229 -0.01435363 1.43063769 +H 8.91091320 9.07095020 8.37806520 -0.17376649 -1.95164499 1.80164329 +H 12.91022940 10.60696640 6.55698540 0.39315176 -1.16948091 0.65710829 +H 13.13548060 10.27223740 8.29979560 -0.29858884 -0.63625231 -0.62281881 +H 13.48401140 8.97996480 7.14214200 1.99005712 -1.96788162 -0.69883065 +H 7.98014320 11.68293980 7.71414140 0.49152210 -0.31449948 -0.31555841 +H 8.81576200 11.19625000 12.70557300 -0.12529904 -1.15797575 0.20772929 +H 8.19223720 9.52547680 13.07042740 -0.22542618 -0.25885028 -0.06219247 +H 10.56167460 8.72496640 12.92346200 0.40257680 -0.85578219 0.29497982 +H 11.14855240 10.30430300 12.50305140 0.11185335 0.47560743 0.37477974 +H 9.61727700 9.47207020 15.24195800 -0.49778959 2.00907013 -1.24688210 +H 10.25324980 11.13109700 14.84265340 -0.36166216 -0.09750034 -0.50980529 +H 8.54072140 10.90847180 15.21348920 -0.75204265 0.42981105 0.14784293 +H 9.66388340 10.17335940 10.51556360 -0.19347748 0.84367555 -0.00307837 +H 9.26001960 8.65319440 10.94269240 1.39866480 1.16866155 0.09846700 +N 10.04825400 9.38867140 11.01932940 -1.04159915 -2.36699116 0.36623066 +O 8.03633480 10.85004200 8.21186140 -1.01107983 0.65046003 1.68253718 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=1.0 energy=-148.38693134 stress="-9.08638711300811e-05 0.00030452439741405075 7.520637140481735e-05 0.00030452439741405075 0.0004934491676736868 0.00011378071408193152 7.520637140481735e-05 0.00011378071408193152 0.00023704702407301536" free_energy=-148.38693134 pbc="T T T" +C 10.26171200 10.38025100 7.91316960 0.05916311 1.00236677 0.38494860 +C 11.21070200 9.35169120 7.40825200 2.33119241 -1.03126799 3.78418576 +C 8.87862500 9.82695780 8.11905760 -1.00893237 0.97961325 -1.86155792 +C 12.67722940 9.84361480 7.45346580 0.17685790 -0.51276213 -0.15541693 +C 9.83705540 9.57948040 11.88269400 0.01431290 -0.09232490 -0.25047340 +C 9.64623240 10.39473000 13.20209180 2.96232755 0.34987717 -2.66279292 +C 11.32997200 9.46081980 11.44506460 -1.52001482 -1.15090072 -1.16572354 +H 10.61664800 10.78181140 8.89289540 -0.02050499 -0.14919788 -0.36589844 +H 10.28851500 11.25620960 7.20969560 -0.37036547 -0.36653349 0.30909451 +H 11.00142120 8.91033500 6.49757820 -0.71485031 -0.59064388 -2.42946874 +H 11.21931600 8.44304500 8.12249760 -0.33655772 0.93234980 -0.61722541 +H 8.52107880 9.42897600 7.10980260 0.02764256 0.24633055 0.83086826 +H 8.85463160 9.00160600 8.80520600 0.12922409 -0.59512593 0.63858946 +H 12.77740940 10.68001400 6.77015460 0.25625582 0.48893449 -0.35717870 +H 13.03813120 10.19261220 8.45254480 -0.46191124 -0.29628076 -0.38023809 +H 13.36758000 9.03931260 7.10377480 -0.23580186 0.37632596 0.17281268 +H 7.83405940 11.55153520 8.03781600 0.23573824 -0.44655901 0.12299431 +H 9.36556140 8.55630600 12.00899280 0.51505878 0.64048600 0.02526859 +H 9.20549440 10.06616440 11.08460260 0.55702885 -0.19737263 0.38660810 +H 10.14629040 11.40761980 13.01275500 -0.69325123 -0.75015217 0.30006172 +H 10.25469200 9.93692960 13.94695980 0.75759416 -0.57099687 1.02690906 +H 11.78797720 10.39064920 11.19408400 0.29121858 1.24497749 -0.00759953 +H 11.95335000 8.96865980 12.17495440 0.26945009 -0.36280168 0.55718776 +H 11.39457280 8.87504140 10.48605600 -0.01631902 0.13983734 0.66720523 +H 7.88781480 9.60272960 13.81508280 0.45949337 0.39532150 0.02112106 +H 7.77531460 10.96399520 12.97108040 -0.84054231 0.79477110 -0.91523182 +N 8.35595860 10.51087400 13.63535260 -2.74885315 -0.44343764 2.02152144 +O 7.95341480 10.79919480 8.65737500 -0.07465391 -0.03483375 -0.08057109 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=1.0 energy=-148.38097322 stress="4.6131174953167814e-05 -7.088234126353318e-05 -7.442502184338453e-05 -7.088234126353318e-05 0.0002666828016668061 0.00013098216343664676 -7.442502184338453e-05 0.00013098216343664676 0.00036748020309147685" free_energy=-148.38097322 pbc="T T T" +C 10.25419820 10.37144280 8.07142580 0.85620574 -1.95200121 -0.25356602 +C 11.29105000 9.23476500 7.59266380 -0.64176181 1.27755820 2.36757531 +C 8.84393280 9.88780980 7.93154280 -1.09863733 1.85013721 -0.42474479 +C 12.74673140 9.72767420 7.69814540 -1.44098879 2.08688648 0.65146158 +C 9.68698820 9.22528300 12.60429760 -2.46125472 0.49222198 -2.81988049 +C 9.86925800 10.72344800 12.26377780 0.29034055 -1.25897067 0.52645434 +C 8.91852320 8.46421440 11.44646680 1.90078541 1.25261407 0.45008645 +H 10.38328020 10.63258760 9.11585600 0.50400274 0.12617908 0.48490420 +H 10.44126740 11.23229880 7.46007020 0.05121087 0.93010836 -0.47156500 +H 11.00915760 8.92066360 6.61038620 -0.05572446 -0.21719516 -1.08528118 +H 11.12902200 8.35252300 8.26148780 0.17020469 0.32180134 -0.26957726 +H 8.60428140 9.79752660 6.86373360 -0.18170930 -0.29617192 -0.19230544 +H 8.68372500 8.95666340 8.42835760 -0.17216078 -0.91772604 0.45665672 +H 12.92667340 10.58943000 6.99451220 -0.07495463 -0.61212848 0.43284464 +H 12.98144460 10.11399640 8.74420900 -0.23608228 -0.50420713 -0.99277037 +H 13.38337380 8.93845500 7.45176160 1.51619608 -1.36330601 -0.40662627 +H 8.03538360 11.71417400 8.19254400 -0.13573079 -0.66682042 0.22902954 +H 10.59907740 8.74551700 12.76211500 1.95726412 -0.72834569 0.41509923 +H 9.09626060 9.16243920 13.47791600 -0.75767208 -0.15035417 1.44775732 +H 8.90810940 11.24205280 12.10644900 0.03382037 -0.20630874 -0.09425019 +H 10.45334600 10.77400280 11.33380160 -0.00721403 0.30080042 -0.12328685 +H 8.05565080 9.02027400 11.15861060 -1.07390033 0.43807303 -0.22314573 +H 9.57011680 8.43706380 10.56360780 0.11163552 -0.02637738 -0.15586229 +H 8.67731060 7.45650040 11.67549580 -0.40561291 -1.16247343 0.46418103 +H 11.52978540 11.02334340 13.50676740 -0.37563975 -0.02089854 -0.42169833 +H 10.12703780 11.41365680 14.25494180 0.09928020 -0.14054424 -1.24061877 +N 10.58808260 11.39662820 13.30889260 0.70874880 1.21362985 1.78429555 +O 7.83993280 10.80887380 8.54263980 0.91934890 -0.06618081 -0.53516692 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=1.0 energy=-147.88223682 stress="0.00033528889575967536 0.00020705243460259585 -6.341306487749744e-05 0.00020705243460259585 7.560926081889311e-05 -0.00010272135285423333 -6.341306487749744e-05 -0.00010272135285423333 0.0004489191395396" free_energy=-147.88223682 pbc="T T T" +C 10.29103760 10.34489980 8.15712080 0.19353368 -2.79163254 -0.21447882 +C 11.32566000 9.23722920 7.67100100 -0.22301445 2.29399666 -1.28327305 +C 8.86249260 9.73541020 8.31754720 3.00981294 1.86654351 4.86714190 +C 12.77955760 9.76604200 7.60271280 -2.10870355 3.18223543 1.67342437 +C 9.71287020 9.27067300 12.19671480 -1.86749817 -2.65899417 1.72371211 +C 9.74846720 10.72004600 12.32958960 0.03751532 2.31466539 -3.51994387 +C 10.87082740 8.56305640 11.58297520 2.50750752 1.59662671 -0.37026807 +H 10.62847560 10.80745820 9.06857100 0.13083628 0.02286499 0.92104399 +H 10.28887760 11.12627340 7.45762880 -0.13280550 1.38807269 -1.50462607 +H 11.03141420 8.91132420 6.65460240 -0.05429755 0.12820731 0.00156705 +H 11.21208380 8.36934800 8.25008760 0.08192411 -1.40678560 1.31978939 +H 8.52210220 9.39079760 7.44005920 -1.66448190 -1.39970145 -3.48586246 +H 8.98412740 8.92462180 9.08694300 -0.34486787 0.16679931 -0.73417428 +H 12.82305360 10.65149860 6.88394380 0.06993761 -0.93370995 0.66809442 +H 13.06851120 10.18554200 8.63812520 -0.24414277 -0.47840907 -1.22794658 +H 13.48379420 9.06197880 7.34479840 1.71727670 -1.87705291 -0.79923496 +H 7.95683300 11.52217580 8.46298700 0.10254630 -0.95941551 0.45276950 +H 9.52694980 8.89586640 13.22871120 0.41155677 -0.26637992 0.13269231 +H 8.77941280 8.88821780 11.74275580 -0.11857429 0.51532966 -0.46224197 +H 9.79281240 11.10959840 11.21471820 -0.22066799 -0.18652980 1.62172725 +H 10.69087700 11.08029380 12.70754460 0.78371273 0.05234368 0.63350660 +H 11.03307340 9.00053560 10.52865260 -0.00256809 -0.82741395 1.16680118 +H 11.82132620 8.86903420 12.20639980 -1.23474953 -0.73341554 -1.14188532 +H 10.79422120 7.46610260 11.55143860 -0.05907408 0.18951867 -0.03270965 +H 8.55121320 11.07468200 13.98259320 0.39493449 0.41300294 -1.00151223 +H 7.75630440 11.27247680 12.57957800 0.37308646 -0.03662993 -0.29217330 +N 8.68574720 11.43408980 12.99491660 -0.98746668 -0.37877525 1.59226967 +O 8.00549000 10.67489440 8.98800380 -0.55126849 0.80463866 -0.70420911 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=1.0 energy=-148.33283382 stress="4.798225676368577e-05 0.00035130272324093573 0.0001199568808487759 0.00035130272324093573 1.105738266930527e-05 -0.00015172629961272247 0.0001199568808487759 -0.00015172629961272247 0.00042910377112900143" free_energy=-148.33283382 pbc="T T T" +C 10.26000540 10.28977740 8.11621940 0.67641321 2.41250608 1.07376004 +C 11.29358260 9.25209000 7.82812420 1.05239398 0.36056541 -1.65248732 +C 8.86090460 9.78337300 8.26081880 0.47269281 -1.29507932 0.94913917 +C 12.71700060 9.86583860 7.65262320 1.07243491 -0.75635359 2.53075037 +C 9.11303300 10.39747840 12.60393160 0.26042268 -0.51945289 1.84303905 +C 10.29981860 9.67948440 12.04300720 -1.37886590 -2.44314643 -2.01138931 +C 9.00341120 11.79290600 12.09531940 -0.00746221 -0.18157131 -0.28656464 +H 10.53683120 10.83914720 9.09118620 -0.28779368 -0.62914925 -0.93026883 +H 10.32645460 11.12492600 7.35431120 -0.22400457 -0.63661063 0.26345466 +H 11.01456700 8.73096180 6.88737420 0.08327963 -0.01687584 0.12343341 +H 11.30873000 8.49834180 8.59631400 0.09942741 -0.53460851 0.65206103 +H 8.52961040 9.33439800 7.34017720 -0.19686670 -0.75228606 -0.84022808 +H 8.83199320 9.02185620 9.08994420 0.14464208 0.07229721 -0.70788380 +H 12.84983180 10.63657820 6.89818440 -0.39872400 0.30597029 -0.29355658 +H 13.04201200 10.32829000 8.70023760 -0.52558210 -0.66762088 -1.90592852 +H 13.50750700 9.07602960 7.43681500 -0.84618733 0.59795368 0.19339154 +H 7.89034400 11.46586160 8.06228780 0.02625977 -0.26795889 0.19351696 +H 8.18488200 9.79284080 12.51787880 0.17286883 0.24015383 -0.48660327 +H 9.25764020 10.42818180 13.69907080 -0.00898568 0.09021936 0.23036554 +H 11.21941080 10.15336380 12.16333040 1.69976358 1.44490784 0.47543838 +H 10.13036120 9.65270820 10.91739820 0.35045294 -0.12780416 0.81349942 +H 9.88567720 12.39948940 12.20428560 0.81560182 0.22559507 0.40183631 +H 8.79787600 11.78784520 11.05421460 -0.35288184 -0.03392763 -1.47581851 +H 8.19896880 12.29898080 12.55580640 -1.15164759 0.84625563 0.72121718 +H 9.65293020 7.71390260 12.27787200 1.31046526 0.68150163 0.19321085 +H 10.67942860 8.18442740 13.47441340 0.03539673 0.25914617 -0.22519775 +N 10.55514240 8.26318500 12.45163000 -1.74470753 -0.50166574 -0.17055036 +O 7.92579760 10.70840340 8.68512380 -1.14880652 1.82703895 0.32836306 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=1.0 energy=-148.11481541 stress="0.0002696275581554161 0.0004416526997171372 0.00018524403998093842 0.0004416526997171372 -4.4695434367431765e-05 -0.0003122330918486462 0.00018524403998093842 -0.0003122330918486462 0.0005099367943542021" free_energy=-148.11481541 pbc="T T T" +C 10.31307480 10.49057000 8.17171160 0.75294135 -0.63031210 -2.61284576 +C 11.28322680 9.27515460 7.77630700 -0.38271872 2.12609494 -1.56868288 +C 8.83881180 10.07771860 8.25231500 3.16085928 -3.24538611 1.81048275 +C 12.77264960 9.71815300 7.57882900 -2.42080700 2.16709810 0.25155198 +C 9.94271460 9.20789140 11.93941860 1.70302919 -1.05433330 0.79858892 +C 9.46526340 10.52896640 12.59136000 1.53312545 -1.87560657 -0.34191936 +C 11.17104700 8.56651060 12.69957560 1.01549662 2.81153035 -0.00022710 +H 10.67574440 10.92573020 9.09068480 0.02376820 0.40555323 0.58409977 +H 10.36759380 11.26634540 7.32234040 0.23489973 -0.56718484 1.01965478 +H 10.88342640 8.79457460 6.83787780 0.30154517 0.21687694 0.66290820 +H 11.24503060 8.58562020 8.56656780 -0.17615454 -1.40263279 1.27671132 +H 8.52082600 9.67275780 7.32522900 -0.51153532 -0.57523861 -1.46334597 +H 8.81021160 9.23231940 9.01845760 -0.16188625 0.45024255 -0.77088872 +H 12.79693680 10.48226800 6.74405300 0.33002740 -0.73900313 0.62483758 +H 13.08152500 10.22303460 8.51746980 0.16118062 -0.07647821 -0.31152075 +H 13.39115680 8.89042060 7.40715320 1.15732379 -1.30440503 -0.50452321 +H 8.10953820 11.78511380 8.14286440 -0.27009758 0.43037287 0.11543319 +H 9.19090540 8.42523920 12.03160960 -0.74484721 -0.01648992 -0.30191144 +H 10.21464040 9.32427280 10.85236160 -0.30880158 0.09247457 0.76416645 +H 10.30097100 11.21012680 12.49150580 0.55081081 0.61120110 0.14262406 +H 9.34499760 10.33962440 13.68627720 -0.35449062 0.27966225 -0.46781079 +H 12.07501340 9.31418980 12.70230560 -1.28468330 -1.04880413 -0.06796015 +H 10.98923200 8.37168840 13.76369700 -0.36501723 0.03257021 0.08945503 +H 11.55051060 7.66302340 12.27925360 0.18264074 -0.95740948 -0.66633011 +H 7.46328200 10.51238740 12.05098600 1.33088594 0.66935078 0.17206088 +H 8.38372360 11.23972520 10.95091180 0.72617746 0.09645985 -0.63201596 +N 8.35952380 11.07565940 11.94467040 -3.97702688 0.33746788 0.52037338 +O 8.04654880 11.02802600 8.74827960 -2.20664552 2.76632862 0.87703392 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=1.0 energy=-148.48346877 stress="8.04099862196666e-07 7.905203980367558e-05 0.00013000223402086483 7.905203980367558e-05 -0.00036873379771639223 -0.00024703071737644966 0.00013000223402086483 -0.00024703071737644966 -9.507154081673142e-05" free_energy=-148.48346877 pbc="T T T" +C 10.30736360 10.33309020 8.11522000 -1.48082810 2.24629299 1.45123812 +C 11.25611460 9.32190620 7.62626640 1.16953376 -0.60495091 0.82854723 +C 8.82361020 9.89597880 8.20479600 1.46873360 -0.15437093 -1.71658895 +C 12.68743720 9.83116380 7.67073760 0.29725866 -0.97848721 -2.23077690 +C 9.04117360 10.21328100 12.37889780 -0.30462189 -0.05896989 0.60969676 +C 10.41933600 9.60311580 12.33007300 1.51179742 2.22693184 1.96500562 +C 8.85803560 11.32370480 13.37866180 1.52791698 1.40496517 0.14912522 +H 10.54899380 10.75648780 9.14186780 0.14427933 -0.68194767 -0.54544314 +H 10.38047300 11.26770460 7.52211040 -0.11106399 -0.15090627 -0.34389364 +H 10.98566760 9.00982120 6.61982440 -0.03818663 -0.31500276 -0.34898137 +H 11.26413300 8.45647940 8.30742960 -0.40621516 -0.35928267 -0.20118836 +H 8.49875340 9.56925200 7.19544100 -0.02941361 -0.12823126 -0.03748801 +H 8.81504360 9.03284860 8.83239120 -0.39058563 -0.93789784 0.79737700 +H 12.82463020 10.64784020 6.96557880 0.07120532 0.59218284 -0.04626316 +H 13.06123400 10.07772280 8.61771000 0.18136683 0.74707960 1.81936023 +H 13.40358780 9.06379560 7.32486080 -0.19113857 -0.16034852 -0.13072557 +H 7.98027280 11.63174320 8.19650780 0.04343438 0.78839437 -0.55509219 +H 8.76354820 10.59668820 11.41660260 -0.31681514 0.04841306 -1.05565512 +H 8.37677840 9.42105640 12.66266960 -0.95903239 -0.82418082 -0.06135934 +H 10.73031740 9.30537340 13.39657820 -0.29269456 0.22557648 -1.08441795 +H 11.11443720 10.47521380 12.06746400 -0.29365685 -0.92577826 0.21480423 +H 9.15067360 11.01551400 14.39101520 -0.20670310 -0.10761582 0.19055414 +H 9.58882200 12.16080400 13.13212500 -0.62202803 -0.53288175 0.18093099 +H 7.86600000 11.78895060 13.39917120 -0.14665184 -0.21551778 -0.04287046 +H 10.42482980 8.82934040 10.48352720 0.10456517 -0.34805179 0.37188040 +H 10.06890320 7.74831860 11.67382140 -0.52425815 -0.75983770 0.06919296 +N 10.65647180 8.52920700 11.44713380 0.52588855 -0.13770493 -1.52981114 +O 7.94957360 10.83569420 8.72173520 -0.73208635 0.10212841 1.28284240 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=1.0 energy=-148.16071202 stress="0.000690487750000752 9.081297786466866e-05 -0.000269152760314701 9.081297786466866e-05 0.0003123509814730159 -0.00012822572576138294 -0.000269152760314701 -0.00012822572576138294 0.00040657291558451387" free_energy=-148.16071202 pbc="T T T" +C 10.40302340 10.41778880 7.67398200 -2.01767152 -1.56546325 2.52579657 +C 11.32398360 9.27368980 7.42491820 1.45836306 0.36233459 -3.08712271 +C 8.90937800 9.97224380 7.70919640 0.06441668 -3.04839577 0.83996015 +C 12.79806940 9.77284920 7.39807080 0.47835195 -2.47267686 -2.32289650 +C 10.07428220 10.48635120 13.15233860 -1.58566594 1.90870458 1.80620527 +C 9.40387440 9.36851240 12.45859940 -0.49841275 -0.84760035 -1.61927319 +C 9.55366280 10.53432220 14.67921640 2.01038124 -0.06194962 -1.38735128 +H 10.65538300 10.85190680 8.66779120 -0.16844929 0.03859135 -0.23506971 +H 10.43594440 11.17589720 6.97678640 0.64641296 1.94761750 -1.92110949 +H 11.14751700 8.79406800 6.40520880 -0.13549751 0.56352227 0.72157534 +H 11.18020040 8.45236380 8.08111500 -0.09337536 -0.75217188 1.25514304 +H 8.57233580 9.59219940 6.68662760 0.30706992 0.56667798 0.66371322 +H 8.77704820 9.03447580 8.41281720 0.56630629 1.32319361 -1.19908092 +H 12.99866580 10.59277200 6.65937980 -0.31549937 -0.58780185 0.32533026 +H 13.04689980 10.12059840 8.34090460 0.75945394 0.91503393 2.22034493 +H 13.53736100 8.87475920 7.16153060 -1.26908902 1.64347889 0.32679218 +H 8.00812600 11.67476300 7.74857940 -0.20459305 0.17912580 0.13216992 +H 11.14693580 10.42851960 13.08684980 0.84880041 -0.28741889 0.15701745 +H 9.81699160 11.46957320 12.64664020 0.05303973 -0.71370903 0.42475616 +H 8.28863880 9.41087340 12.52637440 0.48012174 0.11404022 0.12384371 +H 9.70547000 8.40836020 12.88879600 -0.02547647 -0.23219287 0.33566764 +H 8.50510300 10.71398200 14.70440940 -1.19721909 0.06677533 -0.03209634 +H 9.78812000 9.57713000 15.17657400 -0.08280573 0.14728669 -0.00803049 +H 10.04202760 11.35079380 15.22272460 0.11269432 0.01426271 0.12273436 +H 10.79981300 9.24026820 10.88486160 -2.01947601 -0.00107408 0.27599593 +H 9.39630660 10.06193600 10.48025340 -0.03808879 -0.05824100 0.24760761 +N 9.72034240 9.24414220 11.01602520 1.92085756 -0.04252632 -0.43372946 +O 7.98933420 10.86606920 8.29253160 -0.05494991 0.88057632 -0.25889367 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=1.0 energy=-148.29150805 stress="0.0003474607935060439 0.00015712895615359614 0.0001998350530418625 0.00015712895615359614 0.0004669559587172326 0.000118109618841843 0.0001998350530418625 0.000118109618841843 -0.00031706946250803763" free_energy=-148.29150805 pbc="T T T" +C 10.25135680 10.33683360 8.02943520 1.22074172 -1.32105542 1.40037567 +C 11.34283600 9.19610380 7.82888800 0.02721486 2.01989882 -0.46661055 +C 8.84139160 9.69759240 8.04292720 0.84820209 3.39817880 -0.35606215 +C 12.78056980 9.76579580 7.82088240 -2.42596925 2.19603663 -1.45169329 +C 9.00632080 10.11532420 12.67622460 -0.14175791 -2.25807756 0.21935011 +C 10.36570400 9.94446180 12.06077560 1.34312845 -0.25994515 -0.02881690 +C 8.06060260 10.96030860 11.86161320 1.00284049 0.93682416 -1.07065374 +H 10.50340240 10.82357260 9.04718540 -0.61402596 -0.38790856 -1.32756320 +H 10.37563180 11.08147520 7.22804180 -0.13030982 0.04807473 0.02759010 +H 11.10514220 8.66629740 6.91792380 0.05230527 -0.22507407 -0.83240783 +H 11.27135480 8.44733120 8.58220420 -0.22759733 -0.69161806 1.18067974 +H 8.66524360 9.27105720 7.06322160 -0.34526732 -0.64329646 -0.34730271 +H 8.79896340 9.03161160 8.86072700 -0.35020184 -1.24678623 0.85843676 +H 12.89579100 10.58391900 7.03578460 -0.24606940 -0.76494386 0.54095994 +H 12.98736840 10.26280620 8.73775900 0.31515007 0.36502331 1.23495720 +H 13.50273160 9.06576760 7.60803780 1.85429365 -1.97095756 -0.37907631 +H 7.95617440 11.43332200 7.72909840 0.36123892 1.87385834 -1.76632623 +H 8.62153700 9.03723460 12.80159600 -0.00971099 1.14575512 -0.06913592 +H 9.13466000 10.47897120 13.68632760 -0.10215821 0.43064883 0.69136099 +H 10.82054000 10.92060060 11.91118960 0.19500001 0.52300260 -0.24613916 +H 10.24668180 9.48452080 11.08532660 -0.00547323 -0.09551816 -0.63015405 +H 8.48975980 12.02597260 11.76381960 -0.57551187 -1.23194998 -0.02968860 +H 7.90014040 10.54660260 10.81849940 0.06174674 0.47876941 0.93347503 +H 7.13061900 11.03142240 12.39274600 -0.91384474 0.15571572 0.13554077 +H 10.98578200 8.18910420 12.88779240 0.42708800 0.26457048 0.13719652 +H 11.51215300 9.51042680 13.66782720 0.32752808 0.47829048 1.64165985 +N 11.42101560 9.12324900 12.76182900 -1.61156267 -0.55694378 -1.66699878 +O 7.85597280 10.74217640 8.33927960 -0.33701780 -2.66057257 1.66704673 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=1.0 energy=-148.19942073 stress="0.0002391061977977903 -0.0002243540976278363 0.00010729173536071611 -0.0002243540976278363 0.0004226303524900368 0.0006015859222304288 0.00010729173536071611 0.0006015859222304288 0.00040374079961109867" free_energy=-148.19942073 pbc="T T T" +C 10.20225300 10.27056500 8.01555120 1.14824874 0.21365542 0.34067591 +C 11.31190580 9.17943400 7.71789720 -1.72430152 1.07300636 -1.38317969 +C 8.82157680 9.75487620 8.13751900 -1.81968102 -1.34088768 -1.12646924 +C 12.67192380 9.78588020 7.62523260 1.11380447 0.33492599 2.89970683 +C 9.78887580 9.76894620 13.09892000 1.70207759 -2.35713474 2.56218623 +C 9.80624720 10.30470700 11.77226960 0.77755383 1.04435413 -4.03600482 +C 8.80809800 8.61783380 13.35183680 2.56319352 -1.26379186 -0.74298442 +H 10.41794160 10.80530500 8.95978600 0.36020062 -0.15430462 0.03671675 +H 10.20788520 11.06223160 7.25887940 0.24274128 0.10793774 -0.44153888 +H 11.08166560 8.65401860 6.73322880 0.02773101 0.40898559 0.88545070 +H 11.26940200 8.44242040 8.48986620 -0.05523712 -0.82466349 0.79007414 +H 8.48434240 9.30104080 7.12949480 0.27263633 0.45771973 0.98774521 +H 8.78102340 8.91476980 8.85096760 -0.09980950 0.11707466 0.12218444 +H 12.77400420 10.47376900 6.83115360 0.04183592 1.12969767 -1.09361139 +H 12.99159800 10.32458180 8.62714640 -0.69380407 -0.71819370 -1.65418898 +H 13.43377260 9.02870480 7.48934340 0.41595767 -0.50356587 -0.16596697 +H 7.93533380 11.49164120 8.05371900 0.01642176 0.80763076 -0.44316256 +H 10.82336580 9.40399580 13.41336060 -0.63549660 0.20484246 -0.55225530 +H 9.62949820 10.51982620 13.82224400 -0.55352249 1.45339899 1.08216721 +H 8.83387900 10.70596940 11.43711680 -0.21155607 -0.27787382 0.14200376 +H 10.05823180 9.47726700 10.98466560 -0.27155321 1.14866287 1.10030013 +H 7.85937040 8.97964300 13.13227720 -2.32016579 0.41936424 -0.08689208 +H 9.05229840 7.82418200 12.57253540 -0.38218106 0.42816809 0.85480598 +H 8.91803220 8.17631760 14.37063860 -0.25777025 0.30988592 -0.55498866 +H 11.72985240 11.23638800 11.77589380 -1.31402907 0.06541682 -0.48364471 +H 10.52660960 12.28523480 12.06696700 -0.40363072 -0.10543073 0.03509759 +N 10.73310200 11.47330380 11.47412060 1.32932513 -1.09398516 0.65639141 +O 7.80701540 10.70698580 8.58658460 0.73101064 -1.08489578 0.26938141 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2,4-trimethylbenzene perturbation=1.0 energy=-188.84972664 stress="0.0002905673469180609 -0.00016205707699713803 0.0003160009099041773 -0.00016205707699713803 0.0008222008503296219 0.00011389681239318207 0.0003160009099041773 0.00011389681239318207 -0.0005720849362677206" free_energy=-188.84972664 pbc="T T T" +C 9.86840580 9.82407060 6.75257420 -2.17899006 2.27217365 -0.46627076 +C 10.45151860 10.81516400 7.77250020 1.85840741 -1.14332002 -2.05009296 +C 8.65328860 10.55395220 5.98663060 1.60231397 -0.78921172 -0.60557067 +C 9.08129380 9.70181940 10.83804980 0.55237766 -0.95378522 1.38720409 +C 9.90257180 8.59104840 11.18924760 1.06607481 0.49011918 -0.83855161 +C 10.54212860 11.22835500 12.14171500 0.78839841 -2.41684156 1.18567003 +C 9.39854220 10.98021740 11.39901540 -0.20691783 -0.96039433 -1.10345362 +C 11.08831360 8.85365940 11.93921760 -0.19552924 -1.49981456 0.75705193 +C 11.38901720 10.07853860 12.50230340 -2.84034893 1.63005554 -2.32358981 +C 7.84925140 9.43863140 10.02240020 0.02810828 2.88167429 0.67262419 +C 9.68409080 7.18205640 10.62245500 -2.48205838 0.87597535 2.20671462 +C 10.85988920 12.55694080 12.71253060 -0.69636617 -0.16118155 -1.48478610 +H 10.57182660 9.48664680 6.02579260 0.96809160 -0.19005838 -0.60252770 +H 8.12161780 9.09884300 9.05769660 0.24462080 -0.30958392 -1.47643220 +H 10.92718120 11.65117640 7.18980120 -0.24347763 -0.36420953 0.48072786 +H 9.66748600 11.21604580 8.35819000 -0.95526969 0.56254221 1.16450831 +H 9.02465540 11.47020360 5.44787040 -0.36712870 -0.54798924 0.47178888 +H 8.22473400 9.86771660 5.22647620 0.18281780 0.20950259 0.11701700 +H 7.84579340 10.79041180 6.66315520 -0.35176275 0.37418020 0.48068359 +H 11.12168640 9.82934320 9.27888900 -1.42920906 -1.42474550 3.19632888 +H 8.71671800 11.77952800 11.11985620 -0.05907637 0.40152343 0.11354005 +H 11.70288220 7.95496860 12.22282920 -0.31723382 0.76360151 -0.32264055 +H 12.21041760 10.27185940 13.11248820 1.59164345 0.05919816 1.06749662 +H 7.29703200 10.42811660 9.95293580 0.23684993 -0.99296358 -0.27270591 +H 9.45336720 8.95457720 7.22103160 -0.24673173 -0.80522777 0.67238273 +H 7.18333920 8.71309800 10.41988480 -0.70022522 -0.88724377 0.76938182 +H 8.68954680 6.77208300 11.08278320 1.38225429 0.41623511 -0.72329557 +H 9.54928460 7.16230280 9.56978440 -0.12621855 0.09838245 -1.33633683 +H 10.45666480 6.50319360 10.89454660 0.90741318 -0.61829533 0.34112002 +H 11.75658180 12.92114760 12.24900240 0.75939724 0.59865185 -0.22104945 +H 10.03407240 13.21283120 12.50643760 -0.45643274 0.82162752 -0.36299235 +H 10.95186240 12.56966500 13.75409880 0.47401366 -0.25593190 1.96514417 +O 11.49919960 10.16995060 8.52012200 1.21019439 1.86535486 -2.85908869 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2,4-trimethylbenzene perturbation=1.0 energy=-188.87480583 stress="0.00022836484770156497 -0.0004929167482207215 5.692826796739637e-05 -0.0004929167482207215 0.00042706221094297974 4.9310506079255854e-05 5.692826796739637e-05 4.9310506079255854e-05 0.0001603418353912358" free_energy=-188.87480583 pbc="T T T" +C 9.43414460 9.73223720 6.60589500 -0.30480308 -0.22844685 -1.46523694 +C 10.69787080 10.58051660 6.72743140 0.28529333 -2.26550656 1.59774833 +C 8.19636600 10.60975120 6.25762140 1.19412630 -0.92204991 1.41052800 +C 10.17909040 9.49604240 12.64355000 2.22633797 1.50442941 1.60752949 +C 11.01964960 10.47958240 12.06116020 -0.93614207 0.31896003 -2.22036253 +C 8.62192820 9.54068160 10.74826520 2.04561141 0.24682951 1.67350249 +C 9.05189240 9.10522780 12.03324680 -2.84582719 -1.51431901 -0.86948821 +C 10.61702300 10.98354600 10.77392660 -1.67837273 -2.87311423 1.71727584 +C 9.42449000 10.46131620 10.12255100 2.86144358 1.31966325 2.25625654 +C 10.54270960 9.03376560 14.02568320 -0.29450496 -0.59132201 0.98872098 +C 12.24923340 10.96537400 12.72663720 1.79137978 -0.17996024 -0.07792272 +C 7.47271200 9.01403320 10.10818920 -4.09026626 -0.82203376 -1.84283298 +H 9.60894560 8.92001560 5.83539420 -0.16409071 0.74151532 0.38613136 +H 9.22172960 9.17186780 7.50476160 0.07260262 -0.11844503 0.79673049 +H 11.02787080 10.88929220 5.75562260 0.46647755 0.39417629 -0.65644259 +H 10.51381660 11.41212280 7.38618700 -0.15196491 0.95610906 0.23742416 +H 8.39251840 11.14764540 5.36834800 -0.03070858 0.73700608 -1.32013743 +H 7.31046640 9.99623100 6.17808040 -0.53106385 -0.15662683 -0.15004406 +H 8.08179300 11.33174020 7.07494700 -0.29531544 0.15786096 0.04718802 +H 11.59004100 9.60402520 8.23448180 -0.61117032 -0.18817881 1.54189927 +H 8.37616780 8.39063320 12.57985800 0.52478807 0.44982970 -0.47552839 +H 11.23771960 11.64917720 10.26010180 0.93366694 1.31692191 -0.80786169 +H 9.22043580 10.97167600 9.23650900 -0.84722166 0.39129984 -1.78947905 +H 9.77949120 8.30936900 14.39543080 0.46070675 0.08909861 -0.16616346 +H 11.55351700 8.56727840 14.08770740 -0.42493329 0.02504043 -0.17250293 +H 10.56584680 9.82940960 14.81531600 -0.05077624 -0.06350066 -0.65902202 +H 12.04746320 11.50883040 13.67280520 0.06845987 -0.11971922 -0.21107518 +H 12.98868980 10.11974620 12.97914080 -0.97155072 0.83012634 -0.15849486 +H 12.83325560 11.63410240 12.03527800 -0.47419641 -0.25531175 0.55282727 +H 7.62779100 8.08155860 9.51097280 0.29063618 0.32569819 0.21095687 +H 6.60857980 8.71785640 10.79153220 0.91171304 0.42822253 -0.38314002 +H 7.02116680 9.75721080 9.35548920 0.50484728 -0.80968852 0.83368359 +O 11.79811640 9.78859220 7.33264080 0.06481772 0.87543592 -2.43266764 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2,4-trimethylbenzene perturbation=1.0 energy=-188.75394625 stress="0.0010177878011887165 -0.00016377991451964647 -0.0001634238301825057 -0.00016377991451964647 0.00015596565744120487 6.986003200078651e-05 -0.0001634238301825057 6.986003200078651e-05 -5.4006617545570424e-05" free_energy=-188.75394625 pbc="T T T" +C 9.17771620 9.50433220 7.38129220 1.06002442 1.66130329 1.09590876 +C 10.43775660 10.43205980 7.16389660 -0.40016696 -1.57481513 2.17281774 +C 7.91125900 10.32280980 7.14067800 -1.13999056 -0.83730759 -0.12826216 +C 11.05569220 9.70179460 11.24446200 2.52804703 0.03318419 -1.51196569 +C 10.20333520 8.84847460 11.91348920 -1.94652156 1.00711057 1.01683371 +C 9.28616700 11.37927720 10.84511980 3.32113272 -2.11796005 0.17688392 +C 10.69200200 10.91264840 10.63621380 -4.99049289 -1.34995617 2.74807675 +C 8.87975960 9.30087180 12.08347960 0.37707029 -0.76857329 0.36241134 +C 8.45391580 10.50856040 11.58956880 -1.80500975 2.36515918 -1.17279178 +C 12.49445120 9.22208740 11.03155400 0.30275315 0.75697797 -1.89564812 +C 10.61232500 7.60680960 12.58544580 1.37368516 -1.60181728 -0.85801648 +C 8.90041800 12.69316360 10.31870960 -1.98635050 -1.88511094 -3.31705793 +H 9.27504700 8.65778600 6.72036900 -0.10770274 -0.61952801 -0.31231321 +H 9.23874060 9.17065980 8.46668900 -0.19365681 0.08731234 -0.98309440 +H 10.55021060 10.72810060 6.15969840 0.18536598 0.35951089 -1.57955535 +H 10.28432060 11.33829440 7.79104700 0.23430939 -0.11866586 -0.12504598 +H 7.88023740 10.72849100 6.11295500 0.07599790 -0.01511213 0.08630041 +H 6.99085220 9.65485120 7.23014980 0.80399389 0.76382117 0.04322261 +H 7.80149280 11.17792280 7.83780500 0.07015862 -0.32321177 -0.08974601 +H 11.55895640 9.53555760 8.43045160 -0.23483175 -0.78607143 3.35826294 +H 11.39535620 11.48205720 10.15839640 1.74270129 1.56251394 -1.37530442 +H 8.21387160 8.66732580 12.67004100 -0.23900085 0.03189855 -0.03835756 +H 7.36095440 10.89399340 11.67871900 1.58913835 -0.89553508 0.18179445 +H 13.10308600 9.89782360 10.34810000 -0.76820981 -0.27148870 0.60101235 +H 13.09151620 9.15495160 11.91629040 0.33338275 -0.22614364 1.06722926 +H 12.55762060 8.25174660 10.50057900 -0.22389023 -0.05363620 0.33717684 +H 10.92512080 6.85316440 11.79291560 -0.20446218 0.40372487 0.67859957 +H 11.51076360 7.70578600 13.22515260 -0.14388506 0.18045509 -0.09580968 +H 9.84322680 7.12109020 13.18353900 -0.38105721 0.10082888 0.08018391 +H 9.19599220 13.46962500 10.90625580 0.76331709 2.49651798 1.97049873 +H 9.34069680 12.86928640 9.29124200 -0.22960864 -0.14828277 0.77376664 +H 7.78701320 12.69515140 10.15662800 0.61885040 0.37633894 0.25127790 +O 11.66575600 9.72265340 7.53880960 -0.38509094 1.40655820 -3.51928907 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2,4-trimethylbenzene perturbation=1.0 energy=-188.63897728 stress="0.00030259313717730167 6.329958175857063e-05 -0.00020389706463004207 6.329958175857063e-05 0.0005595921687786995 0.00019701724260736387 -0.00020389706463004207 0.00019701724260736387 0.0007503209723530626" free_energy=-188.63897728 pbc="T T T" +C 9.19703520 9.68443640 6.76713300 0.33065376 -1.47353429 -0.10000696 +C 10.38896020 10.52470000 6.52231800 1.67685160 1.02531311 -1.39230920 +C 7.98407060 10.53141020 7.04525660 -2.23755964 -1.11721550 1.41160017 +C 10.00905400 10.76512040 12.35468800 -0.54847738 -0.05345042 -0.33616752 +C 10.57486080 10.91864760 11.11658020 1.96839392 1.67525614 -2.67958063 +C 9.61404920 8.40494300 11.85859720 1.81380103 -0.99063819 -1.95824681 +C 9.51467980 9.52375820 12.65703520 -0.40785512 -1.64578417 0.33164723 +C 10.75289840 9.82463760 10.19754940 -0.02635378 1.62638421 1.26160984 +C 10.33272940 8.59189280 10.60796740 -1.47466800 -2.01076723 -0.09716360 +C 9.79417880 11.87412440 13.29086460 1.06151869 2.06386168 0.12453509 +C 11.11508620 12.33012300 10.66337320 -0.75161604 -1.53241857 -0.75660660 +C 9.22379400 6.97146960 12.27027360 -5.31521860 3.13209842 -2.67747746 +H 9.06644040 8.98320520 5.90537120 -0.18545057 0.46436322 0.19325736 +H 9.45417520 8.97858180 7.60698280 -0.46226891 0.55675454 -0.14658565 +H 10.27452660 11.14153680 5.56926360 0.02410668 -0.55806587 0.88690294 +H 10.50712540 11.26895820 7.34333100 0.20305504 -0.23555256 -0.06039773 +H 7.64749020 11.19228240 6.21666520 0.32462256 -0.25002279 0.29396765 +H 7.10908400 9.79864020 7.29110900 1.01183673 1.14358725 -0.57717389 +H 8.06011840 11.10956740 8.00929300 0.24351430 -0.12669830 -0.80232699 +H 11.81661980 9.17170220 6.99938460 -0.15165168 0.04968607 0.10476006 +H 9.03890360 9.38537740 13.59169440 -0.66417400 -0.07669979 1.28542917 +H 11.23172680 10.02394300 9.22714900 -0.13085474 -0.15981077 0.29599441 +H 10.38021020 7.72774040 9.87772480 0.12308798 0.67680143 0.84899715 +H 9.29502280 11.60260400 14.22955220 0.20318620 -0.10074373 -0.01017640 +H 10.79815360 12.38710520 13.47967700 -0.95502795 -0.51731998 0.27846825 +H 9.21081180 12.70098660 12.82256100 -0.01906047 -0.33369019 0.11933595 +H 10.31011300 13.06257480 10.63259080 -0.42986612 0.27594979 0.17257154 +H 11.86126900 12.71670640 11.34863720 0.50119840 0.09905863 0.17501277 +H 11.49026960 12.29773300 9.60287080 0.05761140 -0.11409475 0.87130213 +H 9.94433780 6.47912000 12.73456140 3.47852052 -2.29859746 2.26272267 +H 8.30213720 7.07249800 12.92975040 0.93707596 -0.34514516 -0.31604799 +H 8.85040720 6.37079040 11.37404480 0.59286433 0.63061986 0.80597480 +O 11.63816280 9.78299160 6.26181360 -0.79179609 0.52051537 0.18617823 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2,4-trimethylbenzene perturbation=1.0 energy=-188.60470835 stress="-0.00015221009146808794 -9.903340114947708e-05 -0.000509890426182906 -9.903340114947708e-05 0.0005161513776097163 0.00016266644177460713 -0.000509890426182906 0.00016266644177460713 -0.0001047130683483757" free_energy=-188.60470835 pbc="T T T" +C 9.23041800 9.71548240 6.65081500 -0.79127423 -2.68867351 -0.36699168 +C 10.42683840 10.58076180 6.92340820 0.08956815 -1.89353634 0.75516991 +C 7.97096500 10.42127380 6.22051420 0.86089108 2.95525424 0.61649261 +C 9.39422980 10.43945700 11.08593980 -0.61346641 -0.14182407 1.03661548 +C 9.70016260 10.84986580 12.45329320 -3.97720006 3.83403966 -3.08363350 +C 11.02106820 8.68020880 11.37296400 2.23356051 -3.18915219 -0.78970474 +C 10.03434920 9.28244960 10.64709720 -1.26953397 1.43874645 -1.19292345 +C 10.62628980 10.25906840 13.16183160 3.28171293 -3.52968402 0.23541080 +C 11.34295500 9.11652240 12.60455080 -0.33484345 1.92088644 2.79489490 +C 8.27885240 11.11925120 10.23869660 1.02704193 -1.30937839 2.94931370 +C 8.90586840 12.10597700 13.01280660 2.27207356 -0.82548105 -1.77930064 +C 11.80289360 7.43698980 10.79839740 -2.83976046 0.12713400 -1.14772092 +H 9.42661280 8.92264840 5.84301500 0.32829955 0.84234528 0.89518923 +H 8.95704640 9.09495720 7.55800880 0.43317358 0.43256510 -0.47269227 +H 10.66598280 11.08516400 6.03231200 0.81126933 0.88200782 -1.40158376 +H 10.18085600 11.29990520 7.67238660 -0.24770969 0.96466717 0.85137258 +H 8.17214460 11.04872900 5.29836680 -0.42552819 -0.61061806 0.58792997 +H 7.13561520 9.77152940 6.09379920 -0.75734929 -0.64426909 -0.30549304 +H 7.71171560 11.17427920 7.04447640 -0.05146416 -0.63491578 -0.90021400 +H 11.45834740 9.65541680 8.31303740 0.05706964 -0.02741230 -0.02542543 +H 9.75756360 8.88443860 9.67331340 0.00061590 -0.15455368 -0.25927046 +H 10.90362380 10.58846700 14.12977300 0.17206287 0.38483032 1.14265913 +H 12.08179480 8.62816980 13.26135500 -0.08577214 0.07689930 -0.44902662 +H 8.15721500 10.53445860 9.37752820 -0.58979385 -0.85184872 -1.47088635 +H 7.36649320 11.18911740 10.85883660 -0.00523251 -0.06284183 -0.38804565 +H 8.58174680 12.08944860 9.98082840 0.41278009 1.77352501 -0.51047841 +H 9.07866860 13.03156080 12.40688780 -0.00534779 -0.56474713 0.16639522 +H 7.87449740 11.88832140 12.97941560 -1.56547410 -0.18368667 0.25422891 +H 9.27369300 12.29172480 13.99376880 0.04019638 0.28252278 1.19523782 +H 11.11531300 6.50458580 10.79674260 0.95679210 1.11851290 0.26919303 +H 11.98980140 7.60250320 9.70987280 0.16135103 -0.02292877 0.46254050 +H 12.72336760 7.22819800 11.29799860 0.72469740 -0.13263500 0.55707921 +O 11.57357920 9.79472920 7.35477540 -0.30340574 0.43425013 -0.22633208 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2,4-trimethylbenzene perturbation=1.0 energy=-188.86738066 stress="0.0006255025425970814 0.000328930121160335 -0.00011332431621011956 0.000328930121160335 0.0003481387087782426 0.00023298762767715953 -0.00011332431621011956 0.00023298762767715953 0.0009561831012332796" free_energy=-188.86738066 pbc="T T T" +C 9.14369940 9.79515480 7.28569940 2.71336635 -1.72686960 -2.26645429 +C 10.39226720 10.69862880 7.47305920 -0.22277664 -0.01326308 -1.39254215 +C 7.90793400 10.52524820 7.27198380 -4.05940152 2.07014554 -0.54387695 +C 9.81687620 10.79242840 11.77484320 -0.50486358 -1.47285424 0.54563285 +C 11.21960760 10.57598080 11.47818120 -2.73380942 -0.88579614 -0.19563648 +C 9.28804840 8.57096280 10.82361520 -2.73711694 -0.98020526 -0.22789267 +C 8.88750560 9.73316220 11.46272300 0.38288303 2.47121347 0.65533620 +C 11.56972280 9.36961080 10.88697260 0.36285340 -0.90689119 -1.07821213 +C 10.59809360 8.40160460 10.51530500 2.38276019 -0.67765478 -0.13101443 +C 9.32925920 12.03241500 12.56239460 1.85474662 -1.01109448 -1.64480736 +C 12.17200200 11.60190720 11.76829520 3.77385795 -1.14019937 1.91190061 +C 8.19293640 7.50635400 10.49047400 0.69733180 0.11126667 -0.22722017 +H 9.27557780 9.24361060 6.26073520 -0.07731240 0.74221893 1.39329418 +H 9.14785480 8.97501460 8.01125920 0.06899165 0.03992742 0.37345652 +H 10.53757140 11.39828440 6.60305760 -0.52130906 -0.34300338 0.48595217 +H 10.26442740 11.29676520 8.35871360 -0.18954818 0.62409202 0.85185193 +H 7.79668960 11.29644660 6.41846120 0.55653613 -0.71761606 1.07852144 +H 6.97319800 9.89226380 7.06799600 1.07888224 0.34714893 0.45835030 +H 7.69462200 11.07849360 8.23840240 0.20815054 -0.37445551 -0.71754781 +H 11.62712080 9.53994400 8.39561360 0.17921902 0.21362617 -0.58827419 +H 7.81784520 9.95351340 11.69855480 0.63088859 -0.43313347 -0.14754573 +H 12.63772700 9.17105260 10.59265100 -0.81623169 0.25056212 0.40705999 +H 10.93579460 7.45052480 10.03440640 -0.18844903 0.67642092 0.24632258 +H 8.27404180 12.03375560 12.72698680 -0.84033196 -0.05616729 0.30747584 +H 9.93522160 12.15862520 13.46083760 -0.15455238 -0.03879278 0.44673788 +H 9.61125900 12.86068180 11.91502640 -0.20164049 0.75136196 -0.07165160 +H 11.92686540 12.53012380 11.40199920 -0.60157909 2.47428214 -1.26970517 +H 12.28253620 11.77167840 12.86303660 -0.17199511 -0.08110435 -0.05522838 +H 13.24964180 11.33089280 11.46562380 -1.37375036 0.34346143 0.03265663 +H 8.09805400 6.78876500 11.35194440 -0.12214735 0.48362098 -0.57236657 +H 7.21254160 8.01744980 10.28956140 0.62194490 -0.46898113 0.22595405 +H 8.47464180 6.89672280 9.57546460 -0.23366820 0.56966289 0.80650328 +O 11.62726380 10.00909560 7.52184920 0.23807100 -0.84092949 0.90296964 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2,4-trimethylbenzene perturbation=1.0 energy=-188.79122203 stress="0.00015908941417003608 -2.811504013677841e-05 8.742403189609694e-05 -2.811504013677841e-05 -9.262677289966857e-05 0.00013458357661737266 8.742403189609694e-05 0.00013458357661737266 -0.0002066455194151339" free_energy=-188.79122203 pbc="T T T" +C 9.18576460 9.54389460 6.85047180 -2.24244077 -0.73451763 -1.98554330 +C 10.34219780 10.35892080 6.58216860 2.92482174 0.88667139 -1.88866222 +C 7.93220260 10.40120440 7.01208040 -1.81068019 -0.58534477 -1.12571102 +C 9.90229240 9.03805800 11.27039380 0.85515732 -0.44061609 -2.59726539 +C 9.59762640 9.28325160 12.57326100 0.28581415 1.32913904 1.32113129 +C 10.68117160 11.37500360 10.97963080 1.20922468 -0.92734154 -0.66005974 +C 10.49693580 10.04436820 10.49136260 -0.34728050 1.09516054 0.05440270 +C 9.83838560 10.55720000 13.06419400 -0.18209404 2.04725706 2.49516510 +C 10.38243580 11.61488880 12.33598800 -0.23598201 -1.65395002 -1.89985682 +C 9.66394020 7.69185520 10.62917580 -1.01823113 0.49204319 2.18579015 +C 9.06690560 8.29894220 13.48769720 -1.65319252 -3.18057669 -0.44880359 +C 11.33363180 12.43671100 10.06695340 0.01370970 -0.41437184 2.05295706 +H 9.04308940 8.86931680 5.94766080 0.04944898 0.22195622 0.94474813 +H 9.32805200 8.94790840 7.72393060 0.13157866 -0.76123034 0.91208862 +H 10.34416820 10.88938240 5.57999560 -0.47932333 -0.34829193 0.85154442 +H 10.51350420 11.09630640 7.33182760 -0.13614780 1.15619995 0.95341863 +H 7.68662940 11.03900360 6.10539840 0.59272211 -0.36915409 0.79137704 +H 6.99358980 9.76862800 7.10484780 0.88978871 0.29135186 0.03161506 +H 7.94181980 11.01153720 7.90136720 0.21134549 0.55812775 0.48466894 +H 11.70223720 9.13598180 7.29118120 0.26501490 -0.89266276 1.42891310 +H 10.76173480 9.80967260 9.44373820 -0.05457392 0.15358309 0.38475547 +H 9.57648720 10.83902220 14.15866140 0.34090232 -0.81881964 -1.52240696 +H 10.59269060 12.57897180 12.70770800 0.05057597 1.13225592 0.86929086 +H 10.02373940 7.64028980 9.64961300 0.32846289 -0.02831943 -1.87333138 +H 10.17665280 6.93620040 11.19800620 0.50095291 -0.72686256 0.45720891 +H 8.59476380 7.41836760 10.73317500 0.13489415 0.04545481 -0.44049006 +H 8.09648760 7.85892020 13.06202100 0.65696793 0.55729239 0.57418972 +H 9.65229360 7.34784780 13.60584260 0.17283656 0.62007884 -0.20356882 +H 8.87545820 8.64109460 14.48293200 -0.21953696 0.54352644 0.74658767 +H 12.25318600 12.13538100 9.56153960 0.15743390 -0.38577478 0.02481735 +H 10.61555300 12.67469800 9.32605700 -0.83692278 0.68384912 -1.10115292 +H 11.57278920 13.32541860 10.68915600 -0.15371053 -0.11621384 -0.40361656 +O 11.59670320 9.61801920 6.48750900 -0.40153660 0.57010033 -1.41420143 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=1.0 energy=-116.20372952 stress="-6.30969948553627e-05 -0.00027069758375543014 -6.723288094555623e-05 -0.00027069758375543014 -9.139446182087244e-05 -9.104270909106503e-06 -6.723288094555623e-05 -9.104270909106503e-06 2.023746294825475e-05" free_energy=-116.20372952 pbc="T T T" +C 7.99465880 9.08078180 11.17889460 0.02620524 1.91542433 -0.86228622 +C 8.79563920 9.84681440 12.21993240 0.95023051 -0.95203438 0.05213714 +C 6.80160780 9.98845040 10.71671340 0.92326841 -1.32483013 -1.24397925 +C 11.29518480 10.01352560 9.24060880 1.24509452 1.89818116 -1.79694180 +C 11.82621300 11.41493540 8.72339920 -0.66448630 -2.18676084 -0.95193634 +H 8.64049300 8.83388820 10.31116380 0.00180579 0.31352854 0.10731103 +H 7.67119380 8.10944100 11.50949820 -0.50447857 -0.57340757 0.66705921 +H 9.10784980 10.85239140 11.87383020 -0.00656442 -0.32165630 -0.15550090 +H 8.23257200 10.01115520 13.13418240 -0.59057706 0.09549050 0.42707486 +H 7.15777780 10.92331320 10.20240020 -0.32527545 -0.53686730 0.64504100 +H 6.26334060 9.38093560 9.96551960 -0.14684978 0.35345545 -0.06110094 +H 6.10315940 10.14957140 11.52037600 -0.32504467 0.53324262 0.54147206 +H 9.84735120 8.32677400 12.81966260 -1.63584509 -6.87908428 2.08041446 +H 10.76251360 10.21048320 10.12982380 -0.89375576 -0.12248269 1.47796246 +H 12.13294340 9.36473100 9.40134680 0.65893617 -0.57583381 0.34500309 +H 12.44946040 11.87129340 9.46236380 0.75752827 0.48382064 0.54292683 +H 10.95170660 12.03021640 8.53621840 -0.59912969 0.58889820 0.11098290 +H 9.68381780 9.92752520 8.18619300 0.35979327 -0.45334296 -0.23648154 +H 12.13214180 10.60539680 6.97848240 -1.31232409 -1.86135627 -1.24247880 +O 10.01324120 9.14437900 12.57289560 1.64047576 7.39967661 -2.20463870 +O 10.52308560 9.40795620 8.21365900 -1.04531603 0.15936507 -0.05509813 +O 12.53778080 11.27154120 7.48426040 1.48630895 2.04657343 1.81305758 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=1.0 energy=-116.44077739 stress="0.00016550956152861122 0.00016510204715627317 -2.660264133595826e-05 0.00016510204715627317 0.00027955304314474243 0.00024988907265423006 -2.660264133595826e-05 0.00024988907265423006 0.00019765927544359785" free_energy=-116.44077739 pbc="T T T" +C 7.89578000 9.17382080 11.01344100 3.24928079 -2.70806398 -0.98769566 +C 9.08761520 9.99234600 11.51946000 0.32588083 0.59106643 -4.27182585 +C 6.62384020 9.84912080 11.07810460 -3.03615572 -1.20889027 3.01744348 +C 12.22675480 10.94687640 8.37949720 2.39100467 0.42121650 -0.23971534 +C 10.76904680 10.92904100 8.29161440 -1.80293352 -0.61714758 -1.79865603 +H 8.15606220 8.89042220 9.94518020 -0.26471739 0.34345215 0.67899810 +H 7.94575220 8.16999040 11.53188480 -0.40561298 0.64963005 -0.07733913 +H 9.04771840 10.98183780 10.99313940 0.15121600 -0.42779860 0.23899412 +H 9.03883980 10.20184340 12.51055920 -0.04609429 0.43731307 3.51031504 +H 6.59860020 10.67510740 10.46080340 -0.16922518 2.10755776 -1.56676292 +H 5.73875220 9.17199220 10.81416620 1.01574573 0.72858874 0.22671211 +H 6.41881900 10.21712120 12.15263620 0.07980995 -0.35123788 -1.21728703 +H 10.46730840 8.64613260 11.65848800 0.49762886 -1.37398550 0.65416225 +H 12.57213660 12.00747160 8.30777300 -0.12628976 -0.10291718 -0.28696254 +H 12.77219160 10.36373780 7.56466800 -0.89250285 0.53229261 0.52878675 +H 10.47091920 11.34605820 7.27495220 0.22204547 -0.30836857 0.84657916 +H 10.27562720 11.59133460 9.03117260 0.12971015 -0.14194248 0.20897872 +H 12.08920300 10.42856540 10.27890000 -0.72141667 -0.01390123 0.65107729 +H 10.40682540 9.22097940 9.23450660 -0.18154405 0.46911914 -1.00831158 +O 10.42254300 9.45143060 11.16191460 -1.39274563 1.19658553 -0.14528626 +O 12.75698480 10.43220300 9.59287400 0.82580733 -0.39724034 -0.10114971 +O 10.23073480 9.57994280 8.30713140 0.15110825 0.17467163 1.13894503 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=1.0 energy=-116.64860311 stress="0.00025579305344960383 0.00022699823182939808 1.467177194750388e-05 0.00022699823182939808 0.00041085318650531643 9.470558865366262e-05 1.467177194750388e-05 9.470558865366262e-05 0.0007195633084599309" free_energy=-116.64860311 pbc="T T T" +C 8.07547560 9.08077020 11.04934540 0.54209550 1.37649465 1.79018452 +C 8.95470740 9.86306140 12.09219240 -0.05499339 -1.85364368 -0.14994508 +C 6.89356760 9.92410020 10.69717920 -2.84974746 1.09210663 -0.00322477 +C 11.64349720 11.42402180 8.44593580 -0.58666941 -0.04499173 -1.04930773 +C 10.53920780 10.50572320 8.99379600 -0.15280316 1.71303378 -1.08189847 +H 8.67406120 8.89901400 10.17230720 0.41330111 -0.38880897 -0.51955592 +H 7.76573420 8.14990760 11.53485000 -0.05311900 -0.32692556 -0.16486794 +H 9.19919700 10.83221060 11.71308500 0.02823794 1.04602474 -0.25735095 +H 8.44270480 9.94347520 13.07718740 -0.06445465 0.12402748 -0.32326517 +H 7.11580220 10.90114200 10.17210440 0.18567333 -0.92774520 0.18339567 +H 6.16254060 9.34332000 10.04849100 0.64362510 0.63585196 0.42707432 +H 6.23670660 10.29406400 11.59555860 1.14306657 -0.83300075 -1.03294381 +H 10.07515980 8.29250460 12.51601120 0.13704398 0.44631346 -0.09944358 +H 11.72068280 12.38766220 8.95224400 -0.12055308 0.31014523 0.50415573 +H 11.43377780 11.65467220 7.37218640 -0.12322773 -0.10002879 0.45203586 +H 9.59226060 11.08185820 8.91911560 0.11491328 -0.17444555 0.31132557 +H 10.76193580 10.29194980 10.03964680 -0.02654578 -0.57130319 0.41508925 +H 13.21126200 10.61972820 9.32478480 -0.22689620 0.10809180 -0.75373977 +H 11.26269820 9.04299780 8.00251260 0.32031129 -0.30191628 -0.17775402 +O 10.24238420 9.23209740 12.27599980 -0.11508031 -0.43026910 0.18862292 +O 12.89362620 10.76467880 8.39490220 0.97344024 -0.57032508 0.91246280 +O 10.36869780 9.39554780 8.12983020 -0.12761818 -0.32868586 0.42895055 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=1.0 energy=-115.97020311 stress="-0.0004609737031559112 0.0007497035060967482 -4.2311864447348205e-05 0.0007497035060967482 0.00030713921524724825 -1.1165791441312737e-05 -4.2311864447348205e-05 -1.1165791441312737e-05 0.0008511450874367921" free_energy=-115.97020311 pbc="T T T" +C 7.94535020 9.18578300 11.27806980 1.83789794 -2.35479657 0.81856596 +C 8.90198880 9.87885960 12.28769660 -4.18228470 3.99457803 -1.28036982 +C 6.74894420 9.94497740 10.85181480 1.15058684 0.25434353 -4.18602717 +C 10.76254900 10.56861200 9.08313620 4.46320527 -0.76113061 -0.39997322 +C 11.56806920 11.27063300 7.96452300 -1.68560990 1.97078276 0.63185369 +H 8.60729260 8.80933220 10.43589440 -0.61992868 0.52920764 0.29587718 +H 7.65460400 8.22683640 11.78500460 -0.12870059 0.34000410 -0.25391771 +H 9.11617200 10.89660520 11.74845580 0.20777650 -0.89254486 0.76571764 +H 8.26826780 10.20566020 13.19392100 0.84458218 -0.51059328 -0.78027362 +H 7.04971660 10.91390540 10.31799400 -0.36909845 -0.92828911 0.50950728 +H 6.12204940 9.34879380 10.11147200 0.61232526 0.58308274 0.66077672 +H 6.14551740 10.19578020 11.62819260 -1.99730373 0.85513062 2.64684831 +H 10.44714260 8.85463520 11.86087060 -0.67440271 0.53232950 1.55040982 +H 9.82475140 10.94893540 9.17683540 -3.13577179 1.28720131 0.34059400 +H 11.34675240 10.66267220 10.05343020 -0.63902639 0.09769299 -0.75719865 +H 11.63978940 12.33440460 8.21806140 -0.28077591 0.42588379 0.12973068 +H 11.01981480 11.25712460 7.00134960 -0.25837485 -0.34412236 -0.08252326 +H 10.24736660 8.93166980 8.03099800 0.11883545 0.39851304 0.33993258 +H 12.79071620 9.84807820 7.81170400 0.67647872 2.02865915 -0.00414400 +O 9.97231280 9.21104580 12.69237760 3.31792422 -2.40585564 -0.79470929 +O 10.78607060 9.17947560 8.81544100 -0.25396281 -1.44847720 -0.09292803 +O 12.87396240 10.88289080 7.82145620 0.99562810 -3.65159958 -0.05774909 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=1.0 energy=-116.34259442 stress="0.0005943118802498507 0.0002125937587517193 0.00017695082197519482 0.0002125937587517193 -0.000134689351472529 -6.626623970270332e-05 0.00017695082197519482 -6.626623970270332e-05 -2.2310817381763658e-05" free_energy=-116.34259442 pbc="T T T" +C 7.95098880 9.04841600 11.24497080 2.04620861 0.78170760 -0.30649370 +C 8.98230960 9.79270160 12.14805940 -2.08597246 2.07822124 -0.19053813 +C 6.79545440 9.90344840 10.83651860 -1.59233755 -0.75265257 -1.13591755 +C 11.60995620 9.99746920 9.12081260 -0.78377075 -0.57163272 -1.68856960 +C 12.35873420 11.08182460 8.33757620 -1.19240963 0.70971745 3.27382119 +H 8.53947600 8.74697060 10.35139960 -0.33235098 -0.27305179 0.22103216 +H 7.62984840 8.20682500 11.80492500 -0.50084691 -1.37420583 0.45261104 +H 9.19845480 10.77649700 11.61681940 0.26369166 -0.82103030 0.49584210 +H 8.42013640 10.13418400 13.09625720 0.71420621 -0.45546052 -0.66880459 +H 7.09784780 10.72974140 10.20711620 0.36979605 0.66385241 -0.18549993 +H 6.07410540 9.32534840 10.12793400 0.82417457 0.66076513 1.31223763 +H 6.24521140 10.30939360 11.69818340 -0.17229366 -0.06758356 -0.07549765 +H 9.96625260 8.28591940 12.79173500 -0.05600401 -0.86985242 0.39420523 +H 11.79252120 9.97517700 10.17549760 0.08256264 0.39446685 1.07035520 +H 11.92794620 9.01771400 8.74546040 -0.00395309 -0.21076047 -0.14781502 +H 13.41589540 10.97702060 8.58313640 0.48072345 0.09634897 -0.25079917 +H 11.98439520 12.05849920 8.75673680 0.45944928 -0.10684461 0.21675958 +H 9.80037140 10.70880740 9.29435940 -1.70350339 3.13684148 2.24776356 +H 11.16551920 10.84729140 6.81699300 1.06019703 0.24233651 0.54634800 +O 10.18358780 9.13430420 12.40864440 0.54782758 0.45277565 -0.30598207 +O 10.16679780 10.03622020 8.80922740 2.54094286 -2.99399078 -2.02609270 +O 12.12105820 11.07702880 7.01513940 -0.96633750 -0.71996773 -3.24896557 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=1.0 energy=-116.61043407 stress="0.00026288728379377435 0.00010466567656958287 -0.0003442416727592784 0.00010466567656958287 0.0004890184701414413 -0.00017555201864046573 -0.0003442416727592784 -0.00017555201864046573 0.0005053901982389981" free_energy=-116.61043407 pbc="T T T" +C 8.07047540 9.26308580 10.85182540 -0.19814085 -0.61241164 -0.46666679 +C 8.99054280 9.85021640 11.89948620 -2.78491423 2.17372344 0.79267721 +C 6.72641140 9.98332220 10.66513680 1.56153043 2.19634579 -0.35393061 +C 11.14411000 11.20378760 9.15722460 1.34258433 0.92441058 -1.31391757 +C 10.84453160 10.43838660 7.91673040 -1.56045469 -2.07740033 -2.36483676 +H 8.65034240 9.18201380 9.89626160 -0.44834210 0.06803350 0.32047878 +H 7.82316020 8.23373460 11.16675200 0.15538095 -0.19765433 -0.11981153 +H 9.10745900 10.96950540 11.62641800 0.27727691 -1.36128003 0.62205637 +H 8.41916200 9.80878080 12.91100020 0.79036479 0.24615577 -1.02281436 +H 6.89617320 11.04674760 10.22947180 -0.20237369 -1.34886020 0.57429579 +H 6.12851400 9.46333400 9.95019780 -0.74452514 -0.52689405 -0.53387025 +H 6.19615960 10.13140520 11.60729140 -0.19362514 -0.17015035 0.20790405 +H 10.14573780 8.32975200 12.14801600 -0.25961382 -2.08417339 0.36987191 +H 10.21807600 11.53716040 9.60351820 -0.58359662 0.23506737 0.47419490 +H 11.71578600 12.12009600 8.79439760 -0.28751396 -0.65001293 0.75268727 +H 10.25718660 10.99405260 7.13965620 0.46319821 0.23212388 0.54688005 +H 10.12206000 9.54391180 8.10613540 1.02497254 0.84726126 0.19514004 +H 11.38198080 9.97244460 10.63113040 -0.33728340 -0.54342345 0.67550715 +H 12.56954960 9.62847460 7.93325860 0.49145990 -0.26488148 0.03915058 +O 10.21788200 9.24592660 11.97776880 2.00392929 1.64412411 -0.39820153 +O 11.96461280 10.42753300 10.01053100 0.52137206 0.48199591 -0.13213725 +O 12.02195380 9.92323040 7.18516300 -1.03168576 0.78790056 1.13534253 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=1.0 energy=-116.38265835 stress="0.0005009770455889054 0.00023153763772608912 -5.500412929255996e-05 0.00023153763772608912 0.00010780966202949103 5.702884364545085e-05 -5.500412929255996e-05 5.702884364545085e-05 0.0002302848108067962" free_energy=-116.38265835 pbc="T T T" +C 7.95561800 9.13025540 11.10849920 -0.71090567 -2.60173341 1.48393978 +C 8.92632220 9.78662720 12.01263660 0.96660669 0.39118373 1.41234248 +C 6.80462140 9.98375100 10.78631720 -1.36100948 0.61533351 -2.19348718 +C 10.46748340 10.34135220 8.80066580 1.90373095 -1.97948542 -1.58097178 +C 11.44319580 10.80372560 7.66483740 -1.38435813 2.75151911 1.52387404 +H 8.40269860 8.71826780 10.20130700 0.40398891 0.07931389 -0.19814220 +H 7.58943820 8.21577020 11.68942700 0.27864272 0.60213257 -0.68861444 +H 9.21410280 10.74033320 11.60378520 0.29788296 1.05475108 -0.49744886 +H 8.53401400 10.04078000 13.02561080 -0.41418472 -0.23978703 -0.47456220 +H 7.13852280 10.86492740 10.19192780 -0.21267406 -0.09547157 0.21073875 +H 6.05021180 9.45175680 10.14111460 0.54864559 0.26066893 0.28720269 +H 6.22312940 10.34289500 11.61347440 -0.17852830 0.32597316 0.94430393 +H 10.62877520 9.04560120 11.45860260 -0.24552692 -0.16863292 0.61977789 +H 9.54113980 9.91779380 8.33814180 0.32468822 0.18506084 0.40769381 +H 10.25896860 11.13118700 9.48532400 -0.20389014 0.66662205 0.73453583 +H 10.85899700 11.66092940 7.12031020 1.22652577 -1.32347952 0.45460759 +H 11.64553320 9.96981080 7.01871540 0.31259728 -0.56345612 -0.72403328 +H 11.22237420 8.46513840 9.05281080 -0.09654016 -0.10029373 -0.19277203 +H 12.94093420 10.84355200 8.87517860 1.64414742 -3.30757405 3.72477406 +O 10.10147380 9.03451880 12.30652460 0.59526555 -0.26187771 -0.93689798 +O 11.23316380 9.29130980 9.56057420 -0.90122979 1.04717753 0.12060616 +O 12.65942120 11.40185000 8.23420160 -2.79387469 2.66205506 -4.43746705 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=1.0 energy=-116.45374595 stress="0.00034997615913282963 -7.1244392483398305e-06 -0.000312820130747972 -7.1244392483398305e-06 0.0002428167375240731 -0.0001719099108202391 -0.000312820130747972 -0.0001719099108202391 0.00026259298415547074" free_energy=-116.45374595 pbc="T T T" +C 8.18338200 9.12370140 10.93560360 -1.77381942 1.76579644 -0.74644699 +C 9.10460320 9.85990280 11.87732600 -2.01023832 1.42441258 0.38898414 +C 6.90421420 9.99622560 10.48142960 3.14913387 1.01145166 1.54242307 +C 11.83033080 9.68841380 8.57157860 1.05015706 -1.70920466 -1.07397422 +C 11.28937180 11.01001300 8.03844440 0.73582750 -0.69668768 4.46354586 +H 8.72799020 8.82355980 10.05361940 0.35831661 -0.33465782 -0.60267827 +H 7.83004280 8.26553020 11.45707440 -0.35090920 -1.17001899 0.40707747 +H 9.39558360 10.83998480 11.42614640 0.10772032 0.04734636 0.05298456 +H 8.49983360 10.13521520 12.81196140 0.72530716 -0.23124327 -0.78454044 +H 7.25334020 10.86282300 9.86866440 -0.12043629 -0.21862316 0.41947644 +H 6.26076880 9.46784440 9.86463040 -1.53190815 -1.38630977 -1.08510138 +H 6.41389220 10.37234380 11.39772560 -0.15931983 -0.04520423 -0.32050551 +H 10.78073440 8.98840840 11.46641020 -0.53830811 0.16270405 0.66098483 +H 12.84233720 9.45443160 8.09863980 -0.56969174 0.39570619 0.61542172 +H 11.21687740 8.84490140 8.22692660 -0.36570065 0.08584937 0.01489972 +H 11.29038620 11.02243740 7.00210680 -0.20532364 0.06353351 -2.28639281 +H 11.99924960 11.77290540 8.44320080 -0.27356037 0.30095760 -0.35904466 +H 12.63842680 10.14783560 10.28542780 -1.42433820 -1.23408205 0.05011962 +H 9.90550680 11.06697200 9.49477660 0.48310526 -0.19858559 1.03340010 +O 10.17186280 9.09950200 12.25388220 2.12665573 -1.00981735 0.08081398 +O 11.88122180 9.51297860 10.02396440 1.69563910 2.11200634 -0.62760586 +O 9.98789000 11.16446300 8.54987920 -1.10830867 0.86467049 -1.84384136 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=1.0 energy=-116.6808335 stress="0.0004571456233297697 9.465905196162004e-05 9.316785556730052e-05 9.465905196162004e-05 0.0006726678731973169 -0.00015854546664971532 9.316785556730052e-05 -0.00015854546664971532 0.0005876638366685622" free_energy=-116.6808335 pbc="T T T" +C 8.21708420 9.11749660 10.90167180 -0.85217461 -0.67404321 2.88215660 +C 9.13657500 9.82484820 11.91795820 1.98820375 0.55645485 -1.75405585 +C 6.94673780 9.93044280 10.76625600 -0.71310410 0.62271975 -0.31403509 +C 11.85975100 10.97506800 9.12831200 1.94839181 -2.40768348 -0.99127447 +C 10.56737320 11.17706020 8.41400840 0.32263467 2.39682695 -1.70161430 +H 8.68027400 9.01170080 9.94771940 0.68316699 -0.31531683 -0.86158135 +H 7.91969440 8.08469600 11.35909520 0.60896725 1.24250129 -0.91412129 +H 9.35831120 10.89206340 11.52496500 -0.37483648 -1.31400791 0.78015362 +H 8.76293760 9.85112620 12.94216880 -0.34643484 0.09677155 0.14485978 +H 7.11898820 10.90300740 10.26175440 0.23897780 -0.11312880 0.15325554 +H 6.25885640 9.40886680 10.07722920 -0.24551267 0.02408340 0.44041778 +H 6.46675320 10.18760240 11.74846940 0.13137806 -0.46163394 -0.63504042 +H 10.33850920 8.27852560 12.13386460 0.01226044 -1.25980569 0.22032039 +H 12.06459620 11.59294260 9.96745520 -0.34914114 1.05014931 1.12425210 +H 12.79028720 11.06786120 8.50487500 -0.83979133 0.26841006 -0.19450243 +H 10.59863760 12.22705080 7.93922040 -0.20616140 -1.06875037 0.57197411 +H 9.76883800 11.18799580 9.14612580 -0.79228217 -0.22899416 0.32976892 +H 11.49555540 9.49125700 10.39763500 -0.14018401 -0.27659771 0.19995119 +H 10.73797220 9.45314660 7.71398640 -0.08141733 -0.34951793 -0.36722264 +O 10.51073860 9.19855560 11.96278200 -1.12144163 1.64633262 -0.17994190 +O 11.97112880 9.56441920 9.54084480 -0.23914356 0.56765430 -0.08744825 +O 10.34889180 10.26463020 7.32077380 0.36764450 -0.00242406 1.15372797 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=1.0 energy=-116.21724558 stress="-0.00016591197034648432 0.00034303276109819516 -3.217110980827015e-06 0.00034303276109819516 0.000151388378067138 -0.00039019606944947383 -3.217110980827015e-06 -0.00039019606944947383 0.0005842834228429655" free_energy=-116.21724558 pbc="T T T" +C 8.15755300 9.13450840 11.01873000 0.55727119 -2.79306237 -2.36669480 +C 9.20874400 9.84252480 11.82162340 1.09601535 1.04905700 -2.87794379 +C 6.93080560 9.92436160 10.71338780 -0.60280242 0.78257019 -2.36615378 +C 11.94885060 9.93368160 8.97105120 0.19922557 1.30974174 1.88401915 +C 10.82370220 9.89633780 8.00658100 2.78596599 -0.25920906 -3.16010603 +H 8.58050880 8.72205620 9.97654320 -0.34604032 1.03235418 1.89950283 +H 7.87423740 8.14687660 11.49514380 0.12624006 0.73347735 0.13257783 +H 9.55124620 10.78419220 11.23182080 -0.31172449 -1.27165906 0.70359868 +H 8.80651340 10.21791460 12.70474420 -0.93398404 0.70858216 2.17182673 +H 7.15463200 10.81072240 10.03016700 0.01818843 -0.70071077 0.79196279 +H 6.14566380 9.36861420 10.11244500 0.71324110 0.17010054 0.76606563 +H 6.49122460 10.30282260 11.60375320 -0.76181055 0.50842867 1.03756983 +H 10.13039120 8.26391620 12.47502240 -0.43088691 -1.32852296 0.70030854 +H 12.82507600 9.34081620 8.67022840 -0.13829112 -0.22083522 0.03913255 +H 11.57013840 9.67222860 10.01413220 0.53795503 -0.16090587 -0.99530073 +H 10.56103560 8.87453060 7.83911320 -0.84510873 -1.10709284 0.01682531 +H 11.21684560 10.24033540 6.96255120 0.09578454 -0.56774082 0.90631627 +H 12.87699920 11.65986560 8.38846860 -0.59300952 -0.49005646 0.69089509 +H 10.13844140 11.49070440 8.68059400 0.53015817 1.24994105 0.57507804 +O 10.37259840 9.07280940 12.05187720 0.88172163 1.10714743 -0.61197687 +O 12.34205720 11.34312740 9.16924320 0.53739980 0.02676317 -0.66305445 +O 9.79088400 10.69619360 8.29463800 -3.11550875 0.22163193 0.72555116 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=1.0 energy=-140.95129422 stress="1.83652099387818e-05 9.854653847162168e-05 0.000298243398259928 9.854653847162168e-05 0.0005824273228591104 -0.00018410082020340514 0.000298243398259928 -0.00018410082020340514 0.00072720385809789" free_energy=-140.95129422 pbc="T T T" +C 6.95782340 10.13565760 8.58068700 1.89627023 -2.39060442 2.68934640 +C 7.96969540 11.13147300 8.12803380 -0.80582416 2.91995402 -1.25188548 +C 5.68528460 10.63997020 9.12999960 -1.48473204 4.10355527 -1.86098489 +C 11.50658180 9.42738600 9.70537400 -0.91564829 1.22555394 2.36454652 +C 11.03806540 10.66648680 10.61491640 1.30376191 -0.41407703 -1.90359181 +C 12.41773220 8.46761540 11.71128440 1.36741918 0.52739996 -2.36174808 +C 12.02062880 9.65916340 12.45870320 1.24078478 1.57780077 1.25806238 +H 6.81817740 9.39061360 7.82033860 -0.31387633 -0.51116652 -0.84879681 +H 7.45639500 9.49363360 9.46609980 -0.55810900 1.01294579 -1.43347166 +H 7.46614400 11.82372540 7.30870960 0.83193614 -1.09404169 1.19880669 +H 8.22643000 11.86458160 8.96004380 -0.05387119 -0.65087759 -0.45360555 +H 5.12671140 11.23603120 8.21826720 0.86405216 -1.27143871 1.91676562 +H 4.98094060 9.93977680 9.52094120 -0.41257290 -0.88031324 0.27323709 +H 5.82501820 11.47129860 9.89326540 0.01936270 -0.87174254 -0.50759103 +H 9.32980000 9.77387080 8.02915660 0.15328168 0.39171631 -0.41817465 +H 11.76280640 9.71122360 8.70621700 0.17200073 0.30162186 -0.89038508 +H 10.68354060 8.70428220 9.74322380 -0.49842439 -0.30154139 -0.32546807 +H 11.66687520 7.70670660 11.70315780 -0.86927541 -0.87809274 0.29740527 +H 13.39362640 8.07060280 11.99615100 0.09750042 -0.17478074 0.31371680 +H 11.84752880 11.47071020 10.53573580 -0.73702348 -0.57523542 0.14536906 +H 10.08634160 11.03346180 10.22527160 -0.20268135 0.27359092 0.15455924 +H 11.80407700 9.36563080 13.47495960 -0.30227462 -0.05940668 0.82149576 +H 12.84994420 10.47041360 12.54061740 -0.72219324 -1.10223918 -0.34946511 +O 9.13623600 10.59310580 7.51082680 -0.13505259 -0.75913703 0.69721747 +O 10.86330700 10.23519840 11.93562660 -1.14581560 0.37647998 0.13594580 +O 12.63063240 8.85984520 10.30613460 1.21100466 -0.77592388 0.33869413 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=1.0 energy=-141.49405868 stress="0.00025235429399669845 -0.00013283908729970655 0.00015226451742766562 -0.00013283908729970655 0.00048004361068255084 -0.00022049505991643043 0.00015226451742766562 -0.00022049505991643043 -1.7341452645917925e-05" free_energy=-141.49405868 pbc="T T T" +C 7.25764880 9.84959260 8.59118420 -2.10502358 -2.22474346 0.24113415 +C 8.29395340 10.75506940 8.15602360 0.49242098 2.67767713 -2.34279892 +C 6.05040580 10.52472660 9.20894620 -1.90511093 0.80191399 -1.13010778 +C 11.53502480 10.82669080 10.18784880 -1.72774525 0.80775737 -2.72030838 +C 12.47447180 10.65700820 11.26974000 1.58595569 1.32162160 1.13727928 +C 10.37528260 8.83534480 10.87854240 0.43258116 1.05466553 0.01777548 +C 11.35382380 8.69484980 12.03507740 1.02427623 1.93294939 -1.38281340 +H 6.88082940 9.24027980 7.70425760 0.62370023 0.28599742 0.88538804 +H 7.67934220 9.18126500 9.36596580 -0.04023578 -0.34479706 -0.27751561 +H 7.85590760 11.50857860 7.38615740 0.44327717 -0.90788439 0.85130198 +H 8.64570700 11.40017480 8.95232260 0.21131242 0.38315706 0.82170895 +H 5.55978100 11.28282680 8.49328440 0.54754539 -0.98167796 0.58179519 +H 5.21510940 9.87185600 9.57844020 0.67156662 -0.02789855 -0.55310859 +H 6.27481120 11.12008780 10.06062920 0.67396389 0.74144628 1.12973870 +H 10.00786680 9.79861960 8.19205120 -0.35328884 0.14824343 -0.23832282 +H 12.00357580 11.27517980 9.26072120 -0.20857736 -0.48630029 0.66191053 +H 10.65323100 11.48768140 10.40152840 0.53722115 -0.05366957 0.43204133 +H 9.50024240 9.43404340 11.20436840 -0.12278636 -0.37055988 0.11691078 +H 10.10840440 7.86578060 10.47793440 -0.38090298 -0.41245955 -0.18953791 +H 13.35120860 10.07258900 10.96446200 0.34163641 -0.16631876 -0.34080321 +H 12.85442920 11.68122660 11.60038040 -0.32755915 -0.96541523 -0.13721442 +H 10.85934220 8.31171420 12.89551300 -0.30993177 -0.37292307 1.06924495 +H 12.23946120 8.10996760 11.74042200 -0.10351179 -0.38683431 0.03596993 +O 9.38643800 10.15109040 7.49991300 0.71828370 -0.54348547 0.04427018 +O 11.87390120 10.04514880 12.36571900 -1.06233459 -1.26514407 1.46553374 +O 10.97130240 9.56517360 9.77766100 0.34326734 -0.64531758 -0.17947217 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=1.0 energy=-141.58248373 stress="0.00016232021278037614 -1.5934728836108108e-05 -0.00010771282501540295 -1.5934728836108108e-05 0.0005300755353526128 -3.777810087490699e-05 -0.00010771282501540295 -3.777810087490699e-05 0.0004490753457884935" free_energy=-141.58248373 pbc="T T T" +C 7.43219960 10.14331240 8.68673720 2.17658651 -1.59883735 -0.83829885 +C 8.50974260 11.16226200 8.17659280 -0.99393041 0.60201139 0.10938780 +C 6.10552660 10.72815040 8.99122800 -0.93168463 1.39635531 0.17856130 +C 11.99304220 8.35203400 10.60712820 0.34182360 -0.06843741 0.27358573 +C 12.43843000 9.76317540 10.25809240 -1.43187779 -0.18478911 -0.85252351 +C 10.17639460 9.22016220 11.81690700 1.57595076 -0.99039028 3.34383555 +C 10.57512560 10.59071860 11.52606360 0.95644211 1.43447611 -0.69747459 +H 7.35650240 9.33639540 7.87163060 0.00283456 0.82486138 0.84460816 +H 7.84878100 9.58535460 9.58095840 -0.27819308 0.47696034 -0.55376618 +H 8.06141900 11.66647120 7.26711340 0.57123102 -0.47552587 0.38571874 +H 8.63113340 11.99068380 8.90370860 -0.20421896 -0.03410132 0.20267811 +H 5.66966540 11.26539060 8.09323960 0.15337302 -0.64330838 0.67692877 +H 5.42487560 9.94188580 9.36790520 -0.10557605 0.33330257 -0.22561623 +H 6.18630860 11.52452060 9.78550680 -0.08215532 -0.54406797 -0.38116868 +H 10.32327440 10.59835480 8.63240380 1.26767791 -0.00967057 2.38103277 +H 12.83571700 7.67672300 10.73643620 0.50328398 -0.18965584 -0.18538320 +H 11.35263400 7.94033480 9.79146120 -0.09142422 0.16911002 0.33344641 +H 9.46881800 8.83826220 11.15390400 -1.33022366 -0.84807603 -1.57364025 +H 9.76738500 9.17307280 12.84815360 -0.11948692 -0.04005390 -0.25764577 +H 13.11682260 10.17708900 10.97268680 0.82512894 0.25337485 0.81632647 +H 12.88714640 9.80068060 9.24909800 -0.17507385 0.11621087 0.10907082 +H 9.74347020 11.26894920 11.40272640 -0.81296750 0.22572939 -0.12119673 +H 11.18532000 11.07601840 12.33102700 0.15550385 -0.52488477 -0.33669568 +O 9.78603620 10.64683100 7.87230020 -1.64471786 -0.32531206 -2.80396561 +O 11.24540100 10.62404240 10.24284880 0.84059381 -0.00345539 0.02020004 +O 11.36359920 8.33735680 11.89933380 -1.16889981 0.64817402 -0.84800540 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=1.0 energy=-141.36434671 stress="0.0002746434595833044 -1.2867682459194702e-06 -0.00022095510907108103 -1.2867682459194702e-06 0.000275773010455852 0.0003289024275843434 -0.00022095510907108103 0.0003289024275843434 -0.00019507266923164934" free_energy=-141.36434671 pbc="T T T" +C 6.97340740 10.26786280 8.88118620 0.70819408 -0.68332312 -3.88075974 +C 7.94981720 11.44209940 8.55032560 -1.15142200 -1.51336594 -1.30301372 +C 5.52932640 10.61064680 8.97288080 0.92271653 2.40879103 3.31669882 +C 10.73871980 9.08577940 11.71628760 -0.66268814 0.00513507 1.35353902 +C 11.96830980 9.83952700 12.18578360 -0.20567880 1.69634325 -1.42986216 +C 11.60772220 8.97199720 9.58300780 -1.30809463 0.72336982 -1.84978964 +C 12.77119740 9.76776980 9.99752160 2.14046065 -0.11531473 0.83448798 +H 7.09056060 9.46236400 8.05491560 -0.01799888 1.03826767 0.68402923 +H 7.29699900 9.73548900 9.70006420 0.91628579 -1.06584012 2.55526682 +H 7.64283400 11.83882880 7.53769900 0.37998862 -0.07182322 0.76357886 +H 7.73367840 12.17547600 9.29436600 0.18626654 1.25604084 0.87312573 +H 5.18230400 11.12338340 8.13792840 -0.88310328 0.84760973 -1.88851666 +H 4.90238580 9.81904800 9.25706560 -0.97166161 -1.54303064 0.09491653 +H 5.39565540 11.36419360 9.86246000 0.11183249 -0.86053550 -1.22235643 +H 9.56828220 10.51414660 9.20951460 0.00614893 -0.32522417 0.76967742 +H 9.82321940 9.40386340 12.26925400 0.47341919 -0.04273129 0.02363601 +H 10.88616720 8.00541320 11.93928800 -0.06836994 -0.01071451 -0.40030972 +H 11.79229460 7.88948820 9.61360960 -0.05652823 -0.15684501 0.22993024 +H 11.36412140 9.26872580 8.51300560 0.07594232 -0.43091059 0.85314638 +H 11.76089260 10.96074100 12.09446740 0.09919835 -0.82930263 0.14274799 +H 12.19133520 9.62801780 13.20056580 0.40302845 -0.38487587 1.24831167 +H 13.67994440 9.42651960 9.46934340 -0.17073819 0.18187274 -0.26242321 +H 12.66188080 10.85043500 9.87349720 -0.33902507 0.24958139 -0.35617858 +O 9.31446100 11.06611780 8.45982640 -0.24902757 0.56046588 -0.72819210 +O 13.12987520 9.54654080 11.38248660 -0.76855482 -0.24787822 0.35351933 +O 10.44592840 9.34723160 10.36601320 0.42940922 -0.68576187 -0.77521007 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=1.0 energy=-141.18271161 stress="0.0007802058735421038 5.854853877043917e-05 -0.00010449052734049233 5.854853877043917e-05 0.0002985924421747748 0.00014093057973050158 -0.00010449052734049233 0.00014093057973050158 2.0858667868535662e-05" free_energy=-141.18271161 pbc="T T T" +C 7.12735020 10.11792060 8.73025080 0.48059116 1.76696284 -1.72695072 +C 8.06632740 11.32871080 8.21606220 0.50374213 -3.41577309 0.62711677 +C 5.71133660 10.64904440 9.05203640 0.53978688 -1.00154076 0.85977080 +C 11.12930260 10.75053460 11.44638080 2.00517240 1.11957088 -0.95295957 +C 12.61797920 10.26491940 11.55477060 -0.56594436 2.11461575 0.84724058 +C 10.57054880 8.66854760 10.56035840 2.64326679 -1.88608687 -4.54362516 +C 12.11178780 8.22727400 10.59780640 -3.49650544 -1.45361759 2.51456583 +H 7.09785420 9.42958420 7.86002820 -0.08000886 -0.11882586 0.42378055 +H 7.63485620 9.64158360 9.56049020 0.08574735 -0.27087593 0.46468689 +H 7.66823000 11.77933200 7.35506100 -0.68949531 0.56969970 -1.54772199 +H 8.11058860 12.04062040 8.97145140 -0.01526954 1.75380341 1.78492898 +H 5.30790740 11.07308880 8.13659380 -0.31414199 0.44625048 -0.15732752 +H 5.05451100 9.76540440 9.31602800 0.36778109 0.93315060 0.08455109 +H 5.75957880 11.41189740 9.89024340 -0.32549201 -0.70292007 -0.77522679 +H 9.79945680 10.61096700 8.76463680 0.16031026 0.04582881 -0.04490358 +H 11.09241180 11.85849560 11.17526680 -0.05485987 -1.12977875 0.33237606 +H 10.62930820 10.56367680 12.38455780 -0.58751335 -0.16620925 0.61584919 +H 10.03576160 8.29787680 11.36877060 -1.16483186 -0.51291301 2.09915543 +H 10.15037920 8.19870660 9.58260920 0.24072043 0.63514872 1.34509079 +H 13.15709160 10.55604700 10.62590080 0.00560417 0.12697556 0.19133901 +H 13.08413520 10.76519520 12.46989820 -0.22978407 -0.60885704 -0.95496747 +H 12.11235960 7.12759780 10.84670760 0.39628519 0.71810613 -0.41557410 +H 12.56245420 8.46394920 9.67727800 0.98866146 0.42190624 -1.46680838 +O 9.41807220 10.90240100 7.90757240 -0.68258700 0.02712879 0.02220931 +O 12.64903780 8.88867460 11.72358620 1.07669785 -0.83320895 0.45352935 +O 10.56065100 10.03547360 10.36135040 -1.28793348 1.42145927 -0.08012534 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=1.0 energy=-141.42699634 stress="0.0005430785774202205 8.738191419251547e-05 -6.753114394215483e-05 8.738191419251547e-05 0.0004712684171005974 -2.500389749789064e-05 -6.753114394215483e-05 -2.500389749789064e-05 6.7499674253142124e-06" free_energy=-141.42699634 pbc="T T T" +C 7.35863060 10.17084800 8.81334880 -0.23314635 1.40030584 0.00764688 +C 8.39430320 11.31206920 8.49310200 -1.54223412 -0.60529339 -0.88075683 +C 5.91969600 10.75783160 8.92810980 0.84109699 -2.98310948 2.09797435 +C 12.48381100 10.13717920 10.25607560 -0.80950827 -0.29184489 -0.30937007 +C 12.16500260 8.69133280 10.07220880 2.12586302 -2.19946410 -2.23069503 +C 10.61512900 10.25070760 11.74405520 3.57994416 -0.77715792 0.71992652 +C 10.41738920 8.76109520 11.60809260 -0.50111133 -0.38601023 -2.30804690 +H 7.41965520 9.42867900 8.00581580 0.06941913 -0.14523737 0.13248427 +H 7.61403900 9.71645300 9.79536460 0.05183424 -0.09999989 -0.40953863 +H 8.02950960 11.83238120 7.55376680 0.43505274 -0.40950044 0.56483386 +H 8.32140440 12.09107600 9.28853100 0.51431282 -0.26171255 -0.05026670 +H 5.56895200 11.25058740 8.09541700 -0.74862271 1.09855301 -2.33401140 +H 5.20624640 9.92054100 9.20715200 0.46848296 0.75462064 -0.38147718 +H 5.89717940 11.44183040 9.75078480 -0.08720949 0.75239407 0.82021265 +H 10.12052300 10.78314020 9.10523180 0.88023409 -0.09115010 0.65042859 +H 12.88179620 10.62083240 9.37569640 0.17632203 0.09624763 -0.63960429 +H 13.19881580 10.23316860 11.04340400 0.84126535 0.21253152 1.08253620 +H 11.33134780 10.38745320 12.60881720 -0.40561998 0.14027296 -0.35248686 +H 9.74361760 10.78085160 11.97651800 -1.63344862 1.00222930 -0.04716875 +H 11.48684240 8.46161680 9.18831960 0.48630462 0.56626233 0.43960036 +H 13.15700060 8.08630020 9.90180360 -1.35430011 1.04025498 -0.07443827 +H 10.04298340 8.26147960 12.49994340 -0.03254928 0.01473585 0.27763152 +H 9.67592200 8.63391580 10.74288400 0.41685030 -0.20816426 0.82188085 +O 9.68174060 10.75446160 8.24662720 -0.58713582 0.62343318 -0.28989821 +O 11.64483440 8.08152800 11.19882660 -1.31396307 0.29561302 1.97393599 +O 11.29081480 10.82876820 10.57521660 -1.63813330 0.46119028 0.71866708 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=1.0 energy=-141.15141399 stress="0.0007784232361206603 0.00023467995670306064 0.00011662991930733334 0.00023467995670306064 0.0005515799185477667 0.000434951422304514 0.00011662991930733334 0.000434951422304514 0.001100216853195515" free_energy=-141.15141399 pbc="T T T" +C 7.04065940 10.05262420 8.56584100 1.09966570 -0.18523957 1.13368425 +C 8.09852900 11.12087760 8.10342860 -1.57531273 -0.12183351 0.92703301 +C 5.71195460 10.64834960 9.05990400 -0.24785839 0.76470770 -1.29633902 +C 11.70807200 10.63295180 10.15206020 1.27192794 -2.50403892 -0.91682692 +C 10.53043280 10.34422000 11.00200900 -1.94708191 2.54297953 2.17403100 +C 12.84556500 8.76060600 11.21226140 -1.37975595 0.13817806 -1.16733224 +C 11.58724180 8.60445400 12.08014180 0.68615359 -1.82113403 1.49498700 +H 6.92831220 9.29655360 7.74002660 -0.09710512 0.46855116 0.62699015 +H 7.46450900 9.53972220 9.49297380 -0.04410100 0.05422928 -1.03289319 +H 7.65470580 11.67766840 7.29278260 -0.23825572 0.45045269 -0.66600113 +H 8.23966620 11.88142660 8.92951980 0.24853377 -0.55252030 -0.29073209 +H 5.26919320 11.19984660 8.16103080 -0.03367411 -0.55678567 1.05744207 +H 5.01677760 9.84365960 9.41094740 0.33917208 0.63365874 -0.20165003 +H 5.86445220 11.42586640 9.85838440 -0.07416580 -0.67344968 -0.40047144 +H 9.50852400 9.87225580 8.14923660 1.24800543 -3.23591694 2.49913615 +H 11.90599880 11.66647700 9.86878340 -0.15290397 0.26269028 0.29061106 +H 11.58387660 10.03414240 9.19260660 0.19578053 0.45794729 0.43563526 +H 12.71382940 8.15905720 10.24811160 0.35461842 0.03359027 0.95358015 +H 13.79118840 8.53920000 11.75399860 -0.45200821 -0.10302499 -0.23690129 +H 10.59982160 11.00281860 11.98002020 -0.03487772 -0.67855516 -1.37036418 +H 9.55384180 10.64133780 10.52120960 0.73894860 -0.21100461 0.16519765 +H 11.48101860 7.48668880 12.35516020 -0.12630982 1.43324697 -0.27499845 +H 11.78353320 9.18858860 13.04827120 -0.46478242 -0.41315636 -0.86443577 +O 9.28097520 10.55610260 7.60036280 -0.65196687 2.94327984 -2.37838358 +O 10.37135860 9.01571260 11.44334500 1.07596405 -0.63601858 -0.30094676 +O 12.91425800 10.12091860 10.81763940 0.26138964 1.50916650 -0.36005166 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=1.0 energy=-141.48704443 stress="0.0004944035256265799 -0.00016720465554305512 0.0005211056066859317 -0.00016720465554305512 0.0007345297670193041 -0.00035208706872674896 0.0005211056066859317 -0.00035208706872674896 0.001276688033918913" free_energy=-141.48704443 pbc="T T T" +C 6.99352060 10.07309880 8.88294940 0.29531094 -2.20318980 0.58654837 +C 8.09528080 11.04454600 8.53967660 0.95970021 0.13525826 1.76179225 +C 5.63270000 10.69779300 9.01696860 -0.58879854 0.97103025 -1.76887459 +C 12.51333820 10.49032160 10.18040460 2.82166709 0.51042848 -0.35496748 +C 11.48643100 10.92962960 11.13140200 -1.54247767 0.40383342 1.11187218 +C 11.93374780 8.29780260 10.51019480 0.27342343 -2.65987567 1.88700233 +C 10.83911820 8.65178040 11.47617900 0.52543152 2.23514747 1.47141553 +H 6.98591200 9.29820500 8.05651380 -0.03343818 0.36507905 0.75170267 +H 7.22851080 9.49652780 9.88712360 -0.09238614 0.94009924 -1.65719193 +H 7.95532320 11.48797520 7.55550660 -0.11201413 0.18277277 -0.31266122 +H 8.07242540 11.87238420 9.33067940 0.18352696 -0.48218998 -0.80129525 +H 5.37862340 11.25883640 8.03410860 0.21093969 -0.63013656 1.23115935 +H 4.83198520 9.94798620 9.14877700 0.15692670 0.24631226 0.25270660 +H 5.64968500 11.45808720 9.80610120 -0.33366425 -0.02501198 0.22439450 +H 9.70733580 10.17304540 9.44545320 -0.70611304 0.33443850 -0.85103594 +H 13.44560500 11.18763180 10.29682820 -1.43003666 -0.94226881 -0.49313449 +H 12.11758960 10.50288020 9.11635040 0.46621317 -0.20037787 0.77947007 +H 11.46526760 8.20738660 9.54409040 0.05666528 0.02105994 -1.13475067 +H 12.32531720 7.27355960 10.85152120 -0.35169591 0.92063730 -0.65932090 +H 11.87461360 10.98595720 12.18808460 -0.13310520 0.06199992 -0.64857385 +H 11.04122160 11.89396060 10.82575060 0.24740505 0.02864090 0.14914909 +H 9.96757560 8.03462260 11.42733540 -0.68401103 -0.72726449 -0.15471078 +H 11.22633980 8.68871460 12.57465980 -0.48455312 -0.04115670 -1.45992168 +O 9.39349640 10.39578840 8.50596580 0.01318965 0.15140071 0.61300327 +O 10.34293800 10.02095440 11.12273600 0.68361219 -0.87679303 0.46636963 +O 13.02505220 9.17064260 10.58924200 -0.40171803 1.28012643 -0.99014707 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=1.0 energy=-141.46067755 stress="0.0002486028099705498 -4.133833257842031e-05 -0.0001106827972008815 -4.133833257842031e-05 0.000756140549220527 -3.064396856289467e-05 -0.0001106827972008815 -3.064396856289467e-05 0.000554633726683824" free_energy=-141.46067755 pbc="T T T" +C 7.16664960 10.33559940 8.80624620 2.69898369 -0.10134429 -1.40726221 +C 7.98331120 11.53162740 8.30435480 2.13706351 0.65125414 2.60785773 +C 5.78153620 10.69864800 8.96658760 -3.69151197 -0.50451864 2.00558369 +C 11.28037680 8.05076820 11.27005280 -0.36643473 -2.02141587 1.09947987 +C 10.72926820 8.76416200 10.05924000 0.91393988 -0.94086903 -0.47298163 +C 12.49564580 9.88627440 11.88842940 0.63764004 1.47654625 -0.23401487 +C 11.93447500 10.69593480 10.69195300 0.68147374 -2.21263300 -1.04133518 +H 7.30909000 9.59524740 8.01139760 -0.15585299 -0.47488552 -0.11681813 +H 7.65853800 9.90457600 9.69820860 -0.24847972 0.22130157 0.06979011 +H 7.61009480 11.99608440 7.41691320 -0.32241567 -0.00479795 -1.10207392 +H 7.92824020 12.37192720 9.09257300 -0.03000210 -0.79126687 -0.64753664 +H 5.29062500 11.12585380 8.06846660 0.29483527 -0.07781268 0.15505591 +H 5.13844520 9.76037620 9.26520380 0.86802011 1.50902535 -0.43712204 +H 5.64600680 11.44286320 9.82412040 0.01870079 -0.64660961 -0.89018245 +H 9.80276980 10.90768340 8.91567960 0.19716874 -0.24829468 0.92520630 +H 11.44378060 6.94086180 11.10190020 -0.47528047 0.88079521 -0.13365162 +H 10.59893060 8.14703380 12.17184660 0.06019611 0.02304839 -0.72729918 +H 11.91558340 10.07776240 12.77633140 -0.70312889 0.26315786 0.78083079 +H 13.50527960 10.29109920 12.08491980 0.06127382 -0.37589428 -0.00832828 +H 11.38796740 8.51798600 9.16225100 -0.37840355 0.48804838 0.59099183 +H 9.73428760 8.38241980 9.82378820 -0.34196239 0.07667016 -0.00492858 +H 11.81479560 11.76967500 10.82891580 -0.00261599 0.13912975 0.27599048 +H 12.65238600 10.47168620 9.82279580 -0.67117041 0.54533285 0.67673456 +O 9.41988860 11.23222960 8.09325120 -1.80868121 0.55488869 -1.25914387 +O 10.63884840 10.14701680 10.31763080 0.05399368 0.92752380 0.03157990 +O 12.55774140 8.48944120 11.68576060 0.57265070 0.64362000 -0.73642256 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=1.0 energy=-141.23387118 stress="0.0008901404261459562 5.707095510752319e-05 2.7004669421774653e-05 5.707095510752319e-05 0.0005969093778952239 -0.00020102618264344606 2.7004669421774653e-05 -0.00020102618264344606 0.0004027878147902132" free_energy=-141.23387118 pbc="T T T" +C 6.82656800 10.14995380 8.61198840 -0.10786334 0.90001987 -1.62504006 +C 7.81114700 11.26379660 8.17226240 -1.85711660 1.29074911 -0.63269158 +C 5.48040180 10.69889520 9.14734200 -0.19548689 -0.30701188 -1.68073675 +C 13.01728180 10.20838640 11.45919640 -0.22188218 -2.62403563 -0.51842003 +C 12.08299920 9.48464040 12.47483220 0.51188757 1.76566151 -0.06287087 +C 11.59418500 9.44033320 9.69215160 1.73404591 -0.23465023 1.43054357 +C 10.71240360 8.82947840 10.76629660 -0.11369139 -2.73791677 -2.79430045 +H 6.71340480 9.45118560 7.73570160 -0.21137605 0.52681784 0.49991570 +H 7.31974480 9.58232900 9.34839860 0.65360684 -1.05634359 1.46553310 +H 7.22457360 11.90455000 7.43727100 0.73436572 -0.57716423 0.21645554 +H 7.97594140 12.00686620 9.00452380 0.35290929 -0.65769698 -0.17337906 +H 4.92035200 11.28031500 8.32851660 0.61102531 -0.76038314 0.87997103 +H 4.85923680 9.81949180 9.44397260 0.11175316 0.71644062 0.10907275 +H 5.64775760 11.40643440 9.95775820 -0.07659600 -0.01312923 0.46137798 +H 9.53929740 10.43320320 8.26736400 -0.26656994 0.30111219 -1.04540073 +H 14.05165180 10.11482740 11.76236140 0.53355962 0.14820120 0.41927687 +H 12.77277940 11.23083120 11.27142580 -0.49174915 1.12336652 -0.01995012 +H 11.31494400 10.46278400 9.45278300 -0.24378937 0.63221809 -0.12489907 +H 11.60094260 8.82761200 8.80926820 0.02294172 -0.41065250 -0.69670595 +H 12.48895120 8.48257260 12.68034180 -0.23859611 -0.26526231 -0.17321455 +H 12.12571340 10.07250480 13.43591340 -0.54052441 -0.44174503 -0.61902405 +H 9.68746760 8.79670160 10.36407940 -0.29900962 0.10115345 0.18467494 +H 11.01668440 7.72099160 10.87991880 -0.15883682 0.93150615 -0.17068994 +O 9.00338300 10.81964420 7.51700820 0.25111193 -0.34878479 1.53413696 +O 10.72802300 9.45571040 11.94728200 0.82090823 1.40817896 3.09026021 +O 13.00315020 9.45859960 10.18920280 -1.31502743 0.58935079 0.04610457 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=1.0 energy=-142.84995469 stress="0.0006761845142010951 -0.00031780967428282175 5.487145977458018e-05 -0.00031780967428282175 0.001326525641685359 2.669712530110588e-05 5.487145977458018e-05 2.669712530110588e-05 0.00048020932274984307" free_energy=-142.84995469 pbc="T T T" +C 9.27007500 10.80896360 12.48044400 -0.98421196 1.51417331 -1.24081721 +C 10.36921800 11.56589500 11.77539480 2.01421247 2.02604835 1.51511658 +C 7.92697000 11.61880580 12.40228740 0.94359407 -1.17519314 2.75090286 +C 9.93582340 9.28858980 8.23867100 -0.76850862 -1.82561649 -1.29029451 +C 9.50830680 8.30219200 9.38000160 -0.64907052 0.64717972 -1.23095016 +C 11.40641120 9.06909520 7.88159740 -0.64235555 -0.63751437 -0.86072291 +C 8.00131240 8.48252420 9.66416740 0.91233919 0.32567101 2.51369711 +H 9.16620560 9.89654880 11.94322960 -0.29454421 -1.25738718 -0.43657305 +H 9.51982940 10.58674600 13.49550880 0.35335063 -0.14399299 1.00826792 +H 10.15478520 11.91126840 10.75294360 -0.31925267 -0.32886071 -0.01334472 +H 10.62746840 12.57220120 12.37216740 -0.64391921 -1.57379557 -0.95529516 +H 7.69035520 11.80471020 11.40217860 -0.57431576 0.50830309 -1.81746750 +H 7.10713560 11.01436580 12.88301320 0.48886172 0.56396948 -0.36599866 +H 8.06925840 12.56099960 12.97661300 -0.31767546 -0.22546310 -0.33893687 +H 11.92404400 10.56593580 12.62932960 -0.83572360 0.73559020 -2.73994002 +H 9.29714880 9.07858640 7.26011080 1.04594921 0.19327321 1.65332250 +H 9.70393020 10.34288400 8.45871740 0.22917037 0.00874073 0.37783119 +H 10.11069680 8.50707400 10.27176120 0.06748710 0.00492559 0.17213424 +H 9.71574460 7.23772460 9.06041020 -0.14252744 0.81218921 0.21542225 +H 12.05094220 9.27451480 8.71582960 0.51196496 0.11818174 0.99374346 +H 11.62038140 7.99274760 7.55097280 -0.43654774 1.08474856 0.37811233 +H 7.71539960 9.54431160 9.95685940 0.43992085 -0.93138623 -0.26497908 +H 7.40084900 8.20672220 8.84284120 -0.84599386 -0.45579304 -1.27531233 +H 7.74878980 7.81705020 10.53871740 -0.17625648 0.50251674 -0.57336518 +H 11.72125220 10.85839120 7.01230560 0.06813788 -1.92552722 -0.24590785 +O 11.62966760 10.82957540 11.64980240 0.15141734 -0.66458075 2.61372668 +O 11.78299400 9.86797180 6.77695280 0.40449728 2.09959987 -0.54237192 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=1.0 energy=-142.9981408 stress="0.00037389287312211916 -0.0004030525109507328 1.908414440895579e-05 -0.0004030525109507328 0.00019563134671350712 3.39112425525664e-05 1.908414440895579e-05 3.39112425525664e-05 0.0002158485309986119" free_energy=-142.9981408 pbc="T T T" +C 9.10706380 10.71755600 12.22895920 -2.26000872 0.36482602 -2.37322779 +C 10.19145960 11.66477480 11.81123060 1.43609434 -1.42203251 0.55194201 +C 7.67853760 11.44496440 12.16633420 3.57102052 1.31881931 0.84544832 +C 10.43407060 9.04720460 8.03177620 1.33031003 1.17647245 -0.07240426 +C 8.96120300 9.39394560 8.00363260 -0.03837982 0.71614621 0.47719265 +C 10.93011140 8.48321960 9.33231940 -1.53975101 -0.75474495 2.17010655 +C 8.52276260 9.86737300 6.62481180 -1.09560966 0.21620272 0.37479288 +H 9.06255460 9.85541240 11.50540800 0.20189213 0.46544836 0.55923201 +H 9.25198260 10.33881080 13.20358460 0.31386480 -0.57460827 1.45104582 +H 10.01588360 12.04844760 10.81985300 -0.01527800 0.26020922 -0.67698347 +H 10.27867720 12.49298160 12.51300960 0.07480631 0.44259511 0.23471952 +H 7.53833020 11.92552720 11.21602140 -0.28221224 -0.01571080 -0.92378949 +H 6.91583420 10.79174640 12.42826120 -1.70070204 -1.20327121 0.49071270 +H 7.76962560 12.30048820 12.87808800 -0.48083142 -0.41982383 -0.02553898 +H 11.69644960 10.54956360 12.65594580 -0.52488255 0.93358367 -2.07075653 +H 10.67952740 8.32506240 7.26889180 0.06263876 -0.48355829 -0.76480060 +H 11.07339100 9.96823740 7.78382840 -0.74051132 -0.76640352 0.20469347 +H 8.76014060 10.21587980 8.76120900 0.08539998 -0.68265179 -0.52924283 +H 8.35110960 8.52918100 8.29910680 -0.02080198 -0.12315836 0.15296004 +H 10.59201100 9.09043540 10.21392840 0.18643231 0.21518289 -0.54717246 +H 10.44740180 7.51031620 9.57772120 -0.18205544 0.08581531 -0.53644774 +H 9.14769180 10.70010500 6.30027960 -0.12578760 0.53499838 -0.02697293 +H 8.66428540 9.11062160 5.85396140 -0.10567247 -0.46707281 -0.12377905 +H 7.42220440 10.14060820 6.67330980 1.03873489 -0.01140319 -0.36027076 +H 12.72516880 8.98596200 9.67050400 1.49597332 2.40069768 0.57414633 +O 11.50050500 10.94620240 11.72153400 -0.33030587 -0.13108214 1.94386295 +O 12.29344800 8.18922120 9.48601080 -0.35437725 -2.07547565 -0.99946836 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=1.0 energy=-142.95233963 stress="0.0002482348105924877 0.00015655242171412915 0.00012386678685955772 0.00015655242171412915 0.00017612035797845045 -0.00010485443853007695 0.00012386678685955772 -0.00010485443853007695 0.00028471520809748667" free_energy=-142.95233963 pbc="T T T" +C 9.11243360 10.62876580 12.42998340 1.65121509 1.69204805 -0.01235534 +C 10.37426320 11.58916480 12.18320820 -1.62547961 -1.78040550 -3.06131195 +C 7.79478400 11.36752620 12.40248500 1.02405732 1.05163352 -0.05650464 +C 9.90542440 8.95636720 7.95824500 0.33610595 1.14897839 1.42598101 +C 11.25209740 8.26530400 7.91184880 0.70884552 -0.09276713 -1.88724543 +C 9.99500440 10.26894040 8.78900580 1.35490051 0.25998326 -0.26801939 +C 11.21125300 6.96305200 7.06127840 -2.97100165 2.24123728 -1.08265383 +H 9.18242120 9.83957120 11.71207140 -0.07545868 -0.74853211 -0.79510430 +H 9.30756160 10.19029720 13.39309780 -0.13756094 -0.50530422 0.90559949 +H 10.20983560 12.03534820 11.12524020 0.35357056 -0.23460906 1.58615336 +H 10.39822740 12.32072140 12.93662440 0.08985413 1.47691873 1.17114161 +H 7.61512300 11.85950220 11.44241360 -0.07136452 -0.14836369 -0.33248213 +H 6.98775320 10.73157800 12.65698340 -1.16717355 -0.81256586 0.20948614 +H 7.80817700 12.19114840 13.12752080 -0.03349104 0.06016263 0.24936385 +H 11.73635820 10.42028860 12.92356840 0.25216331 -0.53729510 0.91657932 +H 9.49422420 9.20527900 6.99619260 -0.12630069 0.02219094 -0.90735717 +H 9.16998060 8.33891240 8.47145540 -0.33002321 -0.50804961 0.15039423 +H 11.60355320 8.00671600 8.90764380 0.17973976 0.15944650 0.45268867 +H 12.00988500 8.97134380 7.40983000 -0.70425164 -0.73907636 0.79841683 +H 10.50469600 10.01925920 9.78188000 -0.63317140 0.34887882 -0.71487322 +H 10.71676440 11.02571220 8.26501040 -1.21926140 -1.04569878 0.73019570 +H 10.41777660 6.29438880 7.41246320 0.03050382 -0.23065849 0.24473506 +H 10.89070260 7.22347900 5.99012440 0.45396877 -0.23850528 1.07568968 +H 12.11298920 6.47472920 7.00943760 2.40562484 -1.33308688 -0.01342382 +H 8.10100260 10.39456780 9.30966340 -2.11056443 -2.18768343 1.37031531 +O 11.61042420 10.87133040 12.09277320 -0.28601412 0.49044032 -0.74930161 +O 8.73726560 10.94204920 8.94017880 2.65056731 2.19068306 -1.40610743 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=1.0 energy=-143.01184636 stress="0.0008447210266519951 0.0002465114675077401 -8.65768468964043e-06 0.0002465114675077401 0.0006969151812004771 0.00012308726606029876 -8.65768468964043e-06 0.00012308726606029876 0.0003995315820301852" free_energy=-143.01184636 pbc="T T T" +C 9.14834200 10.57368820 12.24598280 0.93381194 2.03663391 1.48470972 +C 10.33288720 11.54153280 11.90379620 0.86540857 -0.96644670 0.60933704 +C 7.84824960 11.41341000 12.37952720 -0.60766925 -2.94063780 -1.79083760 +C 10.20399540 9.04704840 8.61527520 0.53821548 0.73502257 -0.54037683 +C 11.12811120 8.36063140 7.58128480 -2.73068013 -1.77371176 -1.14527555 +C 9.11252720 9.94197380 7.98097540 0.70800326 -0.03180274 0.11011014 +C 12.17626820 7.44633240 8.15140460 -1.93806438 -0.63609242 2.51385326 +H 9.10603040 9.81175020 11.48442300 -0.27073076 -0.48097458 -0.35651638 +H 9.41882040 10.13154680 13.24362780 -0.25086139 -0.05343767 -0.62402807 +H 10.18146540 12.07974480 10.94421300 0.01290200 -0.07940985 0.29146664 +H 10.51694920 12.29273840 12.72801040 -0.44936954 -0.35155759 -0.61168360 +H 7.64151840 11.80340400 11.36757860 -0.26921014 0.20396536 0.21162229 +H 6.99097560 10.70683240 12.62734620 0.69570201 0.82628697 -0.14837222 +H 7.87904080 12.19670000 13.07650340 0.24681140 1.22492403 1.21023522 +H 11.78970440 10.29813100 12.47610740 0.23392333 -1.03961470 1.77570359 +H 9.67876360 8.28972380 9.20035560 0.15268955 -0.18724640 0.46118153 +H 10.85986880 9.70040700 9.26184720 -0.55954768 -0.55224885 -0.08413012 +H 11.58878900 9.06415920 6.90994780 0.31236248 0.78177945 -0.39520490 +H 10.43243460 7.69044020 6.85876540 1.17359154 1.29208142 1.24695237 +H 9.61784540 10.66957320 7.31296520 -0.18966788 -0.04355259 -0.10558548 +H 8.42429940 9.31922080 7.36784020 0.04330288 0.34969639 0.31942647 +H 12.78037820 8.00905840 8.84094560 0.88172336 0.43167583 0.35295614 +H 11.70699000 6.63589260 8.85018040 0.59895053 0.92879056 -1.31274334 +H 12.74629680 7.01516800 7.38291220 1.06743201 -0.88680890 -1.03689587 +H 8.94072800 11.22748600 9.49115720 -0.39094074 -0.52645418 -0.52227461 +O 11.60178240 10.80345400 11.71111160 -1.14805472 1.64332210 -1.99055112 +O 8.32939340 10.64738900 8.96887940 0.33996628 0.09581813 0.07692127 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=1.0 energy=-143.04066699 stress="0.0005869238495881065 5.503913791724703e-05 -8.105410371994865e-05 5.503913791724703e-05 7.965978178877193e-05 0.00029565362760285266 -8.105410371994865e-05 0.00029565362760285266 0.0002630900579422561" free_energy=-143.04066699 pbc="T T T" +C 9.08079980 10.51668980 12.27087380 -0.47582483 3.28763184 -2.59174640 +C 10.19707920 11.54605040 12.16806060 1.91881881 -1.54194489 -0.33424871 +C 7.75056820 11.26541360 12.29815220 -0.15881377 2.07499654 -1.43035303 +C 10.59375080 9.05651720 8.21528380 1.24173115 -0.75668239 -0.52740791 +C 9.46221620 8.31152560 7.47142980 -0.17350192 1.74297299 0.96612066 +C 10.36731820 10.53229740 8.46658400 -1.72876767 -1.22134773 3.11224230 +C 9.71715140 6.88684040 7.18239460 0.92767336 -1.87800583 -1.15846660 +H 9.11054520 9.89800800 11.38944220 0.10496281 -0.62836464 -0.48242460 +H 9.11566740 9.96926760 13.12160940 0.57328990 -2.07379697 2.87924971 +H 10.15218720 12.19630960 11.30392060 -0.58413869 0.35230853 -0.34722579 +H 10.33177440 12.14457200 13.06684540 -0.11456410 0.22549259 0.39964741 +H 7.58791800 11.90566900 11.30778580 0.34132994 -1.18810258 1.73533144 +H 6.92981580 10.56185780 12.34849200 -0.55262428 -0.15455609 0.22898327 +H 7.71603760 12.01513420 13.14389500 -0.15165850 -0.72645883 -0.55028156 +H 11.61904540 10.20171620 12.55830780 0.30495255 -0.75760287 0.59608501 +H 10.84508880 8.55775140 9.19269880 -0.24204495 0.19309246 -0.54734445 +H 11.54379340 9.00351240 7.59864260 -0.59582009 -0.14975006 0.42016170 +H 9.21316180 8.88780220 6.57111860 0.06248689 -0.03158372 -0.32008085 +H 8.56808760 8.41766940 8.10463520 -0.25318271 -0.11238538 0.07705483 +H 10.06984500 11.03794120 7.59587420 0.11360214 1.06037979 -1.68493505 +H 9.41591500 10.63562260 9.12463620 0.78551428 -0.17391317 -0.50533275 +H 10.63107460 6.74471400 6.51452860 -0.75523306 0.23352670 0.57727447 +H 9.95358340 6.30133940 8.10540020 -0.35330792 0.19630133 -0.40586111 +H 8.87292860 6.40163440 6.60676700 0.55504300 0.29295705 0.68366368 +H 11.62723080 10.92440960 10.01636160 -0.38697609 -0.64071594 0.65446107 +O 11.52960660 10.86695320 11.87859900 -1.22459983 1.15050052 -0.11544296 +O 11.44435900 11.15619260 9.09623460 0.82165354 1.22505075 -1.32912379 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=1.0 energy=-142.94089301 stress="0.0005953400752557031 -9.395396740019638e-05 0.00024621294860926736 -9.395396740019638e-05 0.0007872969831317115 -0.0002555650698457627 0.00024621294860926736 -0.0002555650698457627 0.00013884293848260353" free_energy=-142.94089301 pbc="T T T" +C 9.02171980 10.84076500 12.65630980 -0.61340290 -1.05856082 -2.47880894 +C 10.17935300 11.69900320 12.26018700 1.49712908 1.82027540 3.34805199 +C 7.64273060 11.47029580 12.27589420 1.67987351 -3.83961037 -2.07809689 +C 10.55252000 8.79084580 8.11356140 0.65724601 -2.04075225 -1.43900297 +C 9.23110200 8.84222040 7.30935040 0.80791471 1.40215900 0.23061424 +C 10.60152520 9.66350100 9.30939780 -1.64281542 1.96122127 0.64520390 +C 9.26276320 7.95113260 6.10184920 -2.37669043 -2.67739497 0.25632907 +H 9.15249500 9.87299220 12.07353560 -0.30635653 0.59649735 0.31387088 +H 9.04155720 10.50074540 13.65685840 0.17559126 -0.01951943 1.60065713 +H 10.11055980 12.05865320 11.26606040 -0.17084680 0.27972765 -1.55978662 +H 10.19376120 12.65340580 12.92574820 -0.24340625 -1.06095356 -0.88013247 +H 7.64343720 11.67141600 11.17953740 -0.22678772 -0.12460073 0.40690953 +H 6.87974600 10.72175620 12.52860520 -0.26967269 0.29329176 -0.11442632 +H 7.51251160 12.33701720 12.76220560 -0.75954859 3.41203214 2.01423904 +H 11.63588620 10.51546680 11.74930860 0.25331118 0.48886045 0.88741165 +H 10.71726400 7.69778480 8.41258780 -0.03071520 1.05303974 -0.16411549 +H 11.38156580 9.02017100 7.36607180 -0.48903278 -0.05717161 0.80023073 +H 9.08987960 9.93006720 7.01667380 -0.18764081 -0.86822158 0.12593357 +H 8.41217640 8.54839700 7.95680660 -0.49291808 0.03039467 0.33780756 +H 10.41016020 10.76947720 8.96484340 0.32652701 -1.38377882 0.58003007 +H 9.72421540 9.42078580 10.01079660 1.07674506 0.21118529 -0.68431789 +H 10.01534840 8.17902880 5.40006360 1.20516388 0.47170889 -0.99565812 +H 9.41669400 6.82296460 6.40904080 -0.17069066 1.81752567 -0.41223107 +H 8.25331320 7.94708100 5.53613800 1.28466743 0.12489093 0.73012416 +H 12.52063700 9.86696500 9.55983940 0.89738846 0.31214005 -0.54698776 +O 11.51122000 11.14931020 12.52611020 -0.98705823 -0.77433333 -1.42925289 +O 11.79155040 9.57177080 10.09852300 -0.89397449 -0.37005280 0.50540389 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=1.0 energy=-142.66221331 stress="0.00020719318063338452 -9.903982990387672e-06 -0.000123970427118593 -9.903982990387672e-06 0.00011542600085355083 0.0004482961245816726 -0.000123970427118593 0.0004482961245816726 0.0005164778647105822" free_energy=-142.66221331 pbc="T T T" +C 9.16765320 10.68002420 12.27991880 -0.98193731 -1.59391641 -1.22889670 +C 10.30760640 11.63192260 12.10512020 -1.63062557 1.25653311 2.80189213 +C 7.80419860 11.30768020 12.10609260 -1.15621848 1.88619458 -0.47901116 +C 10.41056200 8.77514720 8.16023780 -2.37692198 0.21664214 1.59100486 +C 8.83766180 9.01649980 8.20344040 1.79862794 -3.91601626 1.43852023 +C 11.19938540 9.94960620 8.63152280 -1.13236316 1.05211171 1.46415010 +C 8.10035960 7.73022780 7.73079280 -2.13637098 2.23557138 -1.69296108 +H 9.28416880 9.88416780 11.46270060 -0.11729639 0.51450574 0.98077109 +H 9.13045240 10.17858820 13.25810500 0.58324992 -0.14718940 0.08230404 +H 10.17291880 12.18038120 11.19798340 0.08742647 0.56195147 -1.02077443 +H 10.18482360 12.38470840 12.97849180 0.37489490 -0.38643966 -0.97114826 +H 7.69721640 11.79928160 11.07875740 0.13889747 -0.42979003 0.99188582 +H 6.95859480 10.60055560 12.18112000 0.29579109 -0.09251291 0.03297707 +H 7.56709300 12.13603540 12.87242140 0.47736880 -0.93422230 -0.82883812 +H 11.72020980 10.53528460 12.98479860 -0.60668563 1.23131565 -2.14718830 +H 10.59932560 7.92148540 8.79360940 0.32204198 -0.58172613 0.52648123 +H 10.66566780 8.45645680 7.18639900 0.47095345 -0.18851487 -1.66150309 +H 8.64313140 9.83716440 7.64698860 -1.02220190 2.74714117 -2.22732812 +H 8.47713080 9.22332320 9.20907780 0.21077590 0.17804774 0.55923274 +H 10.84390680 10.85841620 8.10825600 0.40546689 0.16537734 -0.50192865 +H 10.94895320 10.23615260 9.70644740 0.31112361 -0.69063837 -0.80659079 +H 8.32956280 7.50665960 6.66060320 0.14937424 -0.01545023 0.47412747 +H 8.29894720 6.86177480 8.31969660 0.13522494 -0.69100379 0.68243727 +H 6.94112740 7.96321920 7.68919460 1.85617358 -0.64587951 0.35970610 +H 12.83870100 9.61478300 7.67289580 0.16870920 -0.05237256 -0.14435786 +O 11.53421680 11.03269560 12.09241680 2.50214315 -1.87351280 1.80341178 +O 12.57975100 9.73221400 8.60069440 0.87237785 0.19379321 -0.07837537 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=1.0 energy=-143.16516988 stress="-2.079653364518749e-05 0.00015270146675704132 0.0002313178180161846 0.00015270146675704132 0.00025407105228931825 0.00013566151645095833 0.0002313178180161846 0.00013566151645095833 0.0006988879100238585" free_energy=-143.16516988 pbc="T T T" +C 9.10972660 10.61109920 12.08914760 -0.71779872 0.56562911 1.76887410 +C 10.27201400 11.51588300 11.79463460 1.04726670 -0.06998288 -0.13770520 +C 7.77665460 11.37520100 12.11369760 0.12131190 -0.08682377 -0.82646988 +C 10.18757220 9.41489720 8.44756980 -0.55664678 1.57391537 1.52620119 +C 11.58005160 9.02107240 8.12649580 1.41106732 -1.76230514 -2.24013625 +C 9.14947300 8.33406480 8.50483700 1.33256884 -0.67032868 1.51062615 +C 12.59208680 10.18492400 8.14472560 -0.95447910 -0.11768314 2.12183935 +H 9.03457320 9.80646380 11.39377620 0.12489434 -0.80662597 -0.85259850 +H 9.26807900 10.15366720 13.10384220 -0.03297281 0.12612787 -0.47384896 +H 10.16195480 11.97436020 10.77905720 0.07706983 -0.01761667 0.59888678 +H 10.39536020 12.32213220 12.58178960 -0.22140388 -0.45109740 -0.66868480 +H 7.60513460 11.82016720 11.09535980 -0.01551113 -0.07637450 0.69953642 +H 6.92502300 10.70692480 12.32054060 0.11487574 0.06545130 0.03866684 +H 7.80953960 12.16328200 12.87275880 -0.16490801 0.22283640 0.00413970 +H 11.67216900 10.28507420 12.49024080 0.19884847 -1.01613887 1.98813835 +H 10.23895120 9.92266640 9.46195420 -0.23163655 -0.49461668 -0.63191975 +H 9.80616200 10.20831180 7.80046260 0.12644084 0.37070545 -0.55266333 +H 11.60738300 8.52701720 7.04773380 -0.02911670 0.78190606 1.60176232 +H 11.92597820 8.16857000 8.78692200 -0.25965384 0.75693789 -0.26566808 +H 9.05339680 7.81089340 7.58206340 -0.22996906 -0.51714545 -1.37330167 +H 9.53895840 7.60071240 9.21931640 -0.03398531 -0.43138127 0.18299104 +H 12.30926880 10.94902760 7.43882960 -0.32035964 0.64296042 -0.31311925 +H 12.63818760 10.61897220 9.21629100 -0.04737131 -0.37939036 -1.44827761 +H 13.57321200 9.86553440 7.86926360 0.99087171 -0.43642676 -0.16155462 +H 7.57181340 9.41001600 8.38272800 0.05151923 -0.67840351 0.93618699 +O 11.51032260 10.74471140 11.69430780 -0.55470143 1.53876645 -2.13036725 +O 7.91659720 8.73485420 9.03697420 -1.22622066 1.36710476 -0.90153408 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=1.0 energy=-142.88795963 stress="0.00014646436413660093 -4.183837108204045e-05 -6.528300852859381e-05 -4.183837108204045e-05 -0.00029416793621958213 -2.808900680221435e-05 -6.528300852859381e-05 -2.808900680221435e-05 0.00013038880188857643" free_energy=-142.88795963 pbc="T T T" +C 9.21635040 10.69099500 12.34441340 -0.54447139 1.27663425 -0.70364722 +C 10.39073640 11.59335180 11.86247480 -0.73585202 -2.38741483 -0.44501601 +C 7.84023060 11.38756980 12.21805440 2.18297905 1.59627830 0.78146475 +C 10.23337760 8.95510360 8.70642860 -2.16656888 0.91898218 -0.26716384 +C 8.75325600 9.19715320 8.14996520 1.19013191 2.29339060 2.10252444 +C 11.24727560 9.35906520 7.67630200 -0.18824274 1.00430542 -0.21435316 +C 7.66132600 8.72497120 9.14229700 1.28056369 -0.12397805 -2.25088124 +H 9.19993060 9.79110200 11.74994780 0.17624310 -0.62463336 -0.40860902 +H 9.35783240 10.39523280 13.37079920 0.29235934 -0.20020978 0.79824917 +H 10.19279740 11.90062200 10.82244140 0.05145742 0.27177611 0.15119318 +H 10.48224660 12.42060100 12.52906980 0.26480259 1.16424870 0.54129424 +H 7.67398900 11.72111060 11.21297340 -0.33451799 0.03568034 -0.96263694 +H 7.05209020 10.79874380 12.57913860 -1.38020086 -1.07349631 0.43979331 +H 7.86184160 12.32867400 12.82733900 -0.12196712 -0.43517262 -0.18288757 +H 11.82887940 10.49273460 12.71652140 -0.41534901 0.54120100 -1.59921414 +H 10.36217780 9.54689140 9.65780300 0.10896184 -0.60564685 -0.67098159 +H 10.28345120 7.89503520 8.90286680 0.33132918 -0.77440687 0.39738377 +H 8.68982600 8.78272320 7.17314420 -0.35644191 -0.70257731 -1.06921528 +H 8.67975580 10.34005080 8.02176140 -0.10800875 -1.22766621 -0.00199152 +H 11.08390480 8.91608560 6.67316780 -0.16055530 -0.35358957 0.11656199 +H 11.15665380 10.46007800 7.49287640 0.13774274 -0.39550816 0.15323115 +H 7.81929280 7.67596740 9.29796220 -0.28278452 -1.00381363 0.20635194 +H 7.74711740 9.21054860 10.06242400 0.22697535 0.98912222 1.73820754 +H 6.69617960 8.93766300 8.73316940 -1.00332924 -0.08264125 -0.28739371 +H 12.68727480 8.29607000 8.39188740 0.48265422 -4.41410933 1.30642634 +O 11.59395340 10.80336800 11.77810500 0.55666609 -0.15852335 1.61328851 +O 12.55597340 9.14650680 8.12943720 0.51542322 4.47176837 -1.28197908 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=1.0 energy=-125.97757255 stress="-0.0004392440264473494 0.0004414471480970945 0.00023117223481582336 0.0004414471480970945 0.0002700876010685576 -0.0005717231347082206 0.00023117223481582336 -0.0005717231347082206 0.00028159035286304935" free_energy=-125.97757255 pbc="T T T" +C 7.39265020 9.55366200 11.03169300 0.66932174 0.22202290 0.71502829 +C 8.47461700 10.53945820 11.55988800 -3.17294167 3.17270699 -3.04483441 +C 6.02385840 10.14010240 10.75427660 1.66048676 2.93212671 1.44483112 +C 11.67009520 9.56604820 8.14295020 -1.83885522 0.92765498 0.17913547 +C 12.31784600 10.25894060 9.32114100 2.82072683 0.87742275 -3.69433150 +C 10.72760160 8.48789980 8.65900420 0.68678235 -1.99348861 0.37540207 +H 7.80792840 9.01450080 10.19841400 0.24788963 -0.21927682 -0.93024669 +H 7.34434840 8.79937420 11.80726620 -0.38353505 -0.65735699 0.61420510 +H 8.62430600 11.36929140 10.73153140 -0.29704470 -1.16626803 1.14268701 +H 8.03839340 11.11729140 12.39651700 0.11297679 -0.10890673 0.40660796 +H 6.10633920 11.00454400 10.05143340 -0.20890918 -0.64075261 -0.07110204 +H 5.28666300 9.46168500 10.50175020 -1.50434116 -1.65295512 -1.01756904 +H 5.64604840 10.62854620 11.68847780 0.16019590 -0.20368876 -0.23799730 +H 9.60777560 9.32882660 12.49263340 0.51906340 1.20998177 -1.37392647 +H 11.06322820 10.31571220 7.54703640 0.47791798 -0.40847943 0.53238427 +H 12.37409560 9.16891740 7.42728920 0.71671639 -0.34844901 -0.19010096 +H 11.68721020 10.80630340 9.91408460 -2.00742450 1.15299217 1.64534847 +H 12.88966340 9.56794680 9.88809460 0.71506534 -0.89685598 0.92377470 +H 9.97600540 8.88876400 9.36469920 0.19989315 -0.11596792 -0.18443005 +H 10.21750100 7.95435560 7.82037020 0.10373760 0.28884065 0.43048562 +H 11.34255060 7.65448660 9.22645220 -1.06289895 1.35543779 -0.79854960 +H 13.85730500 10.99995940 8.25093880 3.40088183 -2.24702066 -3.09735142 +O 9.69774460 10.03455100 11.75469500 2.17967294 -2.87853692 2.36525303 +O 13.24338240 11.34282160 8.80391880 -4.19537819 1.39881689 3.86529636 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=1.0 energy=-126.33253703 stress="0.00044046674432661904 -0.00019326287500399906 0.00011992383829946348 -0.00019326287500399906 0.00020984727004200215 0.00013466243808517818 0.00011992383829946348 0.00013466243808517818 0.00044480875001418573" free_energy=-126.33253703 pbc="T T T" +C 7.13794940 9.46938620 11.26918820 -1.58320612 0.98569519 -0.09460498 +C 7.95036800 10.51844660 11.99670660 0.14012447 -3.29292581 2.33036789 +C 5.86506280 10.17350320 10.64467920 1.00084543 -1.20169942 -0.40634961 +C 12.57504940 10.06690660 9.30985060 -0.01122682 -0.29146700 -0.86684311 +C 12.06258780 9.82389340 7.89228600 -0.41016627 3.25917462 -0.44179399 +C 11.48615100 9.95877140 10.31680780 -0.78071955 -2.80497667 1.66752858 +H 7.76137520 9.00659020 10.49043860 -0.12898268 -0.21609249 -0.00664139 +H 6.78344740 8.73200220 12.01536520 0.31982399 -0.07085191 -0.32434317 +H 8.34369580 11.22005060 11.35694420 1.06411683 2.06047414 -1.66911309 +H 7.38715040 10.96048220 12.80397920 -0.59099934 0.60998121 0.19661129 +H 6.18132240 10.93389720 9.93386320 0.07680061 0.47859916 -0.14631882 +H 5.25304720 9.47056860 10.05450200 0.02066692 -0.06096791 0.20842089 +H 5.24403440 10.61687840 11.41249760 -0.25096012 0.24158027 0.37487202 +H 9.70268740 9.45456740 12.05982020 -2.05449098 1.14844396 2.22062095 +H 13.36829300 9.35509320 9.49791000 0.44879753 -0.48695894 0.25042291 +H 13.02942240 11.04255460 9.41687500 0.30391021 0.73139694 -0.26748603 +H 11.61408300 8.87007120 7.78942740 -0.21264455 -1.43982512 -0.25260890 +H 11.22292840 10.57636560 7.66628560 0.49519265 -0.72422026 0.48717217 +H 10.99632920 8.86830680 10.29191340 0.86828208 1.85057338 0.04979722 +H 11.88272440 10.08715960 11.36386960 -0.35954406 -0.01402943 -0.69967613 +H 10.66338680 10.63849400 10.16753900 -0.42888918 0.64721017 -0.17363812 +H 13.39862380 10.91239700 6.90689080 -0.03811817 0.21534161 0.15814022 +O 9.01377620 9.84715140 12.77882660 1.97954338 -0.69756485 -2.67605003 +O 13.03078100 10.01885600 6.84877660 0.13184374 -0.92689083 0.08151323 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=1.0 energy=-126.50864609 stress="0.0008605839032350459 0.00026210561591537615 7.806898339182157e-05 0.00026210561591537615 0.0005803917045897766 -0.00017688420010678516 7.806898339182157e-05 -0.00017688420010678516 0.0005069390100040586" free_energy=-126.50864609 pbc="T T T" +C 7.50755860 9.49442760 10.97347180 -1.09217474 1.50579420 -0.62101733 +C 8.55501900 10.56473420 11.43201140 -0.65198220 -0.67361986 -2.55652634 +C 6.08987560 10.15326780 10.79823220 -0.06054081 -0.87843947 -1.64064846 +C 12.08247720 9.25913120 9.19232940 0.63923477 0.84004020 0.48869908 +C 11.87477480 10.57505020 8.51959120 1.37604926 1.51798607 -1.84092691 +C 13.22900580 9.33598680 10.17901540 1.82671911 -1.42454272 -0.42114410 +H 7.75526500 9.03696580 9.99759480 0.35901354 0.05531916 0.30768171 +H 7.38397460 8.71537800 11.71331660 0.24341514 -0.56565583 0.50779669 +H 8.64457240 11.31060000 10.54216860 0.03745878 -0.80023177 1.57669002 +H 8.13285600 11.02764900 12.33226940 0.37683082 0.40704725 0.24390626 +H 6.10231280 10.94897420 10.01468520 0.18314167 -0.41748134 0.10314726 +H 5.30241780 9.38162480 10.43550320 1.05968754 1.06581830 0.77083701 +H 5.76137160 10.68424700 11.67506220 -0.38297544 -0.01916983 0.86517251 +H 9.68966940 9.24970980 12.29865220 0.51854584 0.90475961 -0.99257255 +H 11.18122740 9.04071600 9.71737920 -1.03582162 -0.48888856 0.54541636 +H 12.28876420 8.49197780 8.46966980 0.07114029 -0.71947750 -0.65647192 +H 11.74313260 11.39232080 9.25444880 -0.43392652 -0.22921073 -0.12213110 +H 12.86005900 10.91311260 7.94202320 -1.46111066 -0.66714004 0.80443902 +H 13.15359920 10.07626260 10.95269900 -0.40915076 0.70707731 0.49275104 +H 13.37963920 8.35524820 10.69461300 -0.22732418 0.38382281 -0.15247850 +H 14.23125220 9.50375680 9.67245420 -0.86157583 0.04213930 0.21872340 +H 10.91886480 9.87671020 6.96400600 -0.06891377 -0.10922161 -0.18422668 +O 9.84810220 9.95450580 11.59433760 -0.56841420 -0.57666858 1.43778644 +O 10.74923320 10.60255600 7.58508280 0.56267393 0.13994366 0.82509709 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=1.0 energy=-126.32213129 stress="0.00014236159549382935 7.45073910393188e-05 0.0002812858171497793 7.45073910393188e-05 2.0497265765619642e-05 -0.0001282493498734244 0.0002812858171497793 -0.0001282493498734244 -0.00017727342061587523" free_energy=-126.32213129 pbc="T T T" +C 7.11534140 9.54284860 11.26666760 -0.75640576 0.91447199 -1.07201946 +C 7.90233160 10.58961400 12.03765340 2.96026376 -2.34076481 -2.78752704 +C 5.90742940 10.20877160 10.54122520 -1.03078336 -0.85637923 3.99640636 +C 12.38629480 9.45404900 9.22146560 1.06609274 1.38925412 0.22113716 +C 12.30332340 10.30640360 7.99045800 -1.68252575 3.11424766 0.77340067 +C 11.48338740 9.98932160 10.32721060 0.39277117 -0.76527070 0.66841040 +H 7.67646240 9.03633660 10.46096340 0.47035733 0.00727177 0.37767824 +H 6.77340540 8.80078700 11.97997460 -0.21645630 -0.45653046 0.18978848 +H 8.35260720 11.31696140 11.31922080 -0.09035714 -0.05852968 0.27519189 +H 7.30852060 11.08053860 12.68250340 -2.33050078 1.93085474 2.47189854 +H 6.17615380 10.98851580 9.90453940 0.53293063 1.56770268 -1.19493793 +H 5.34375860 9.46972880 10.02804500 -0.62021180 -0.83105979 -0.86208286 +H 5.17993380 10.58260980 11.38221360 1.04674594 -0.17922984 -1.43553516 +H 9.57025400 9.58119380 12.25515760 0.60084941 -0.35744649 -0.52961372 +H 12.11332240 8.45336740 8.97207480 -0.12748921 -1.16290152 -0.20236459 +H 13.47803040 9.49773200 9.49485060 -0.65421012 -0.37723701 0.32004215 +H 11.26283340 10.36638840 7.61949540 -0.20202005 -0.08090881 0.28124230 +H 12.53588900 11.43882980 8.24747000 -0.16982374 -1.55748478 -0.03856402 +H 10.42020000 9.93785160 10.06217200 -0.08241423 0.02793200 -0.16319935 +H 11.64627200 9.34970380 11.21304200 -0.22353231 0.02543836 0.04640747 +H 11.71708280 10.99727880 10.66804920 0.10577290 0.39629413 -0.19765623 +H 13.96679400 9.86876940 7.05409400 -1.04699930 0.06113071 -0.12291561 +O 8.92335800 9.96363820 12.84656920 -0.55039487 0.66141077 0.57119701 +O 12.98446480 9.92007860 6.88020920 2.60834081 -1.07226583 -1.58638471 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=1.0 energy=-126.31000301 stress="0.0004628419553580344 0.0002085032234668344 -1.040259842992711e-05 0.0002085032234668344 0.00034111267940429055 -0.00024300915076740586 -1.040259842992711e-05 -0.00024300915076740586 0.00029553491409927833" free_energy=-126.31000301 pbc="T T T" +C 7.43465080 9.43754880 10.92016720 -1.53263967 3.32368012 0.36907774 +C 8.46904700 10.48617540 11.43328220 0.89150375 -2.83447262 -1.96175238 +C 6.00636260 10.17737160 10.69955720 1.91706368 -1.06821254 2.12736218 +C 12.71958260 10.28825840 9.12856940 -0.00053245 -2.25303427 -0.83444228 +C 11.32550760 9.76464420 8.59549640 1.78032501 -0.94447297 1.62922858 +C 12.65043740 11.11523660 10.37928620 -1.94235034 -1.71800337 1.12604518 +H 7.71576980 9.01653120 9.98201460 0.61374265 -0.49191871 -0.82311796 +H 7.34703840 8.68672640 11.67228740 -0.26122014 -0.96446162 0.69769540 +H 8.74916640 11.14990920 10.62402260 -0.21293037 0.69856269 -0.23786594 +H 8.16529840 10.98980220 12.29920240 -0.85666472 1.05995532 1.47822174 +H 6.10182220 10.97962620 10.00734360 -0.06608865 0.55083123 -1.13024530 +H 5.27619640 9.42437180 10.47636840 -0.70450288 -0.29358563 -0.61097481 +H 5.69916020 10.64975840 11.65234760 0.03603938 -0.14199733 -0.04353051 +H 9.60686700 9.04255160 12.29083080 -0.08771039 0.84484894 -0.55091112 +H 13.36888620 9.36597680 9.24947060 -0.51109682 0.62032045 0.17901532 +H 13.19717480 10.77340240 8.27205120 0.12764257 0.65098679 -0.13752706 +H 10.87955920 9.09700800 9.37870740 0.14201596 0.38072250 -0.49859234 +H 10.70296100 10.61101200 8.48020840 -1.21577283 1.28072918 -0.31769714 +H 12.12788300 10.50391400 11.23659100 0.83519756 1.01863742 -1.36429249 +H 13.58939280 11.44778320 10.73894520 1.26508317 0.40457300 0.35831184 +H 12.01784700 11.96607860 10.18863880 -0.43073289 0.78126727 0.09424245 +H 11.90316060 9.56658160 6.67857840 -1.23092630 -1.46463338 1.96692190 +O 9.73351320 9.82401640 11.68665520 0.25871008 -0.71574571 0.70437357 +O 11.43251220 8.98763620 7.41652040 1.18584463 1.27542324 -2.21954658 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=1.0 energy=-126.17854234 stress="-2.4379097468353224e-05 -4.956487878368122e-05 0.00015183270486030052 -4.956487878368122e-05 0.00039102463602744394 -0.0002581115681200683 0.00015183270486030052 -0.0002581115681200683 -4.980924010746869e-06" free_energy=-126.17854234 pbc="T T T" +C 7.29878040 9.54071880 10.98107280 1.58137594 -1.78046993 2.23734869 +C 8.33126360 10.52277520 11.56267000 2.38486810 -2.04323242 -3.91564548 +C 6.01803180 10.20058980 10.72225560 -1.26778536 -1.30881765 -1.07703263 +C 12.13538120 9.58605240 9.41077180 -2.37455750 -2.52395008 -0.63480273 +C 12.09379840 10.40022520 8.14443060 0.73476540 -0.59559958 -0.02297722 +C 12.66713980 10.27114900 10.58360060 -0.45780417 1.05800345 3.82960628 +H 7.69059940 8.99498920 10.12242280 0.29836820 0.25990203 -0.49338023 +H 7.21943540 8.66380560 11.75257380 -0.22145787 1.26683621 -0.78629005 +H 8.61929180 11.27858920 10.74817520 -0.26300142 -0.74236923 0.92217830 +H 7.99407520 11.03636840 12.36638280 -1.41620018 1.73959941 2.88511356 +H 6.12668140 10.94729620 9.97327500 0.11124475 1.05427539 -0.89891090 +H 5.27576880 9.47980480 10.31745360 0.08042340 0.21625206 0.19773267 +H 5.60952380 10.64692020 11.58624440 -0.67660516 0.68295724 1.31306934 +H 9.51269620 9.18008100 12.54190200 -0.56946115 -0.71051822 0.79982439 +H 11.05915640 9.25584600 9.61516300 0.94126123 0.25158476 -0.07565237 +H 12.67399880 8.61049480 9.22330680 -0.11271955 0.64952106 0.05723670 +H 11.46774580 11.27491920 8.32685900 -0.09299005 0.33088848 -0.28630840 +H 13.13226380 10.68336080 7.95374520 0.35023617 0.64287199 -0.27425653 +H 12.08007980 11.24265160 10.89541820 0.93407154 -1.56142725 -0.67947867 +H 12.68278840 9.62620700 11.57538560 -0.36933209 0.88502138 -1.79296798 +H 13.70804800 10.51369000 10.47162000 0.88398807 0.55425591 -0.24845460 +H 11.97351260 8.87457000 6.84965100 0.76621357 -1.02611784 0.15665130 +O 9.60180640 9.86613800 11.88893480 -0.05659073 1.36096457 -1.19085783 +O 11.57632520 9.72275640 7.00064540 -1.18831114 1.33956824 -0.02174563 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=1.0 energy=-126.26194214 stress="0.00032138824354014696 -0.0004828268556395103 -7.155369670964058e-05 -0.0004828268556395103 0.0001485021606926197 -7.63057445807413e-05 -7.155369670964058e-05 -7.63057445807413e-05 -0.00011376187096588047" free_energy=-126.26194214 pbc="T T T" +C 7.43283420 9.46582380 11.04594780 -2.91148509 0.03825556 -0.55138811 +C 8.43387360 10.40115600 11.51344500 2.67964417 2.39272839 0.12226036 +C 6.00928820 10.19053260 10.73385640 2.90868719 -2.10077929 0.40656674 +C 11.65231940 10.54143860 9.24896360 0.28430071 -2.82364172 -1.56524120 +C 12.47150880 9.65872360 8.23450700 -2.00463107 -2.35427562 2.34959704 +C 12.52165260 11.14566980 10.24510160 1.35056761 0.19525845 3.38549229 +H 7.71682980 9.00016960 10.12553420 0.56736159 -0.42897952 -0.89851813 +H 7.30479820 8.63783860 11.75234440 -0.26415672 -0.05560268 0.33581116 +H 8.77718880 11.13798380 10.69568060 -0.74568888 -0.71817860 0.89794922 +H 8.11532380 11.02673600 12.40156700 -0.00190565 -0.44921542 -0.59717668 +H 6.17208640 10.93074460 9.99540880 -0.02542714 0.91423648 -1.01255652 +H 5.34332780 9.41787580 10.42983820 -0.85505071 -0.58619605 -0.57650507 +H 5.66821920 10.60373360 11.62527260 -0.85914218 1.05768272 1.74631121 +H 9.51177240 9.13208060 12.53444180 0.03929056 -0.59429316 0.60594908 +H 11.16887220 11.24609360 8.63366620 -1.01201845 1.34218381 -0.74162162 +H 10.88507680 9.86564800 9.69528280 0.26792983 0.39427996 -0.01834089 +H 13.17388840 10.18621720 7.68462560 1.32708511 1.38831189 -1.40869594 +H 13.03870180 8.89103800 8.82434840 -0.00326642 0.42534392 -0.01337364 +H 13.32103940 11.77532840 9.82661900 -0.07617368 0.10616062 -0.11792607 +H 11.92843460 11.77395840 10.98385240 0.60533581 -0.47835878 -0.63214545 +H 13.08402180 10.35507000 10.91501700 -0.98231236 1.12639239 -1.11835984 +H 10.97738800 8.40129200 7.78439400 0.07406078 0.06538302 0.26060976 +O 9.71697200 9.76320980 11.84150960 -0.54707317 0.50875740 -0.45079311 +O 11.64734720 8.91550940 7.30500900 0.18406815 0.63454622 -0.40790457 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=1.0 energy=-126.47640757 stress="0.0006265763942421897 -0.0003782174525162064 -0.00016396613618592631 -0.0003782174525162064 0.0004424734394426635 0.00015220174657038662 -0.00016396613618592631 0.00015220174657038662 0.0009953914314413644" free_energy=-126.47640757 pbc="T T T" +C 7.42978000 9.62689520 11.11876260 -0.19341909 -2.27928122 -0.01460890 +C 8.37206700 10.67058880 11.63339860 0.03007255 0.78385911 1.12408602 +C 6.05579540 10.19126460 10.69042260 -0.72312328 -1.74181609 2.24976916 +C 11.35909260 9.62725660 8.40080200 0.25800005 -1.36852092 -1.32576646 +C 12.61814720 10.18926780 9.00071040 -0.55391021 0.26668722 2.83247738 +C 10.81119160 8.40928940 9.19967400 2.09049774 1.30287272 1.01962411 +H 7.91614020 9.13811880 10.21779420 -0.35733809 0.16572650 0.80559667 +H 7.29197860 8.79170660 11.93438680 0.15497924 1.17423385 -1.27907962 +H 8.54535640 11.37294860 10.82642580 0.33404450 0.51819196 -0.31252271 +H 7.86613860 11.25480220 12.47495800 0.53190063 -0.45299436 -0.59257006 +H 6.18123440 10.90031340 9.90817160 -0.15943439 0.98491216 -0.72797482 +H 5.35699880 9.35789800 10.36133340 0.78414151 0.74838503 0.06864918 +H 5.55502480 10.59871940 11.63323680 0.41130466 0.10258510 -1.19827668 +H 9.48860080 9.56647020 12.82945720 0.64501476 1.20210439 -1.54973779 +H 10.59436260 10.42511400 8.26943260 0.24174735 -0.28105483 0.17684323 +H 11.62509500 9.26110840 7.34847740 -0.32879024 0.39881737 0.77896525 +H 12.35025100 10.66448880 10.01693460 0.23078167 -0.65313212 -0.95811345 +H 13.40099700 9.44159640 9.24337520 -0.31911493 -0.41904270 -0.13176364 +H 10.57213800 8.81026980 10.20723860 -0.17163590 -0.44909728 -0.16426384 +H 9.94657260 8.06737280 8.71376720 -1.44270083 -0.89562713 -0.57715816 +H 11.58558560 7.59141000 9.32996080 -0.72012923 0.68676513 -0.30815909 +H 13.46161520 10.87958560 7.41364140 -0.17378941 0.45214546 0.64365722 +O 9.69296480 10.20039800 12.04665680 -1.45976265 -1.18263279 1.42925876 +O 13.18879780 11.23344620 8.30047600 0.89066359 0.93591344 -1.98893177 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=1.0 energy=-126.10889847 stress="0.00022783399486739033 -0.00037110530279933546 0.0006052743420483695 -0.00037110530279933546 -0.00011053228320831083 -2.0676796534116548e-05 0.0006052743420483695 -2.0676796534116548e-05 -0.0006010226697223818" free_energy=-126.10889847 pbc="T T T" +C 7.46034380 9.54039100 10.93950840 -2.05359721 -1.02702134 -0.02866786 +C 8.44466640 10.53930780 11.38496760 2.32379822 -1.95406394 -0.75566196 +C 6.02893820 10.11288600 10.78371280 1.27909358 2.91364029 -0.09324107 +C 12.53126980 10.03388860 9.48407880 -0.45842245 -0.21678961 -1.09775978 +C 11.69504920 10.00250240 8.18223340 -3.38755533 -1.29050115 4.10845789 +C 13.31358060 8.72519560 9.70650640 1.28609491 2.21954331 1.57973972 +H 7.73802320 9.00315180 10.03608960 0.36169945 0.19530196 -0.58868094 +H 7.36518900 8.74082420 11.65755560 0.15754965 -0.61835865 0.84803266 +H 8.55074560 11.25340700 10.61407220 0.23158060 1.42831258 -0.81107219 +H 8.18424660 10.95960160 12.30674180 -0.51287767 1.03521626 1.64667916 +H 6.09176600 10.96197580 10.02245100 -0.24142332 -0.86463694 0.42707045 +H 5.27561780 9.43456600 10.45529500 -0.59060066 -0.84449952 -0.19452032 +H 5.69251680 10.67689920 11.70089860 0.15801752 -0.75783049 -0.39060314 +H 9.77243080 9.22842060 12.13985500 -0.02120104 -0.13557040 0.12267018 +H 13.21779220 10.86512380 9.34445540 0.31167139 0.46935522 0.40605369 +H 11.78911580 10.24776940 10.27535560 0.49616816 -0.09359698 0.18610593 +H 12.24019140 9.91419000 7.35252460 2.46065159 0.21637851 -3.63661909 +H 11.06186760 9.05954800 8.19251740 0.47866961 0.30202467 0.13336778 +H 14.03683880 8.54416440 8.91143320 0.10951951 -0.16606600 -0.22585763 +H 13.89218320 8.80277420 10.69655540 -0.50571232 -0.09547013 -1.16801196 +H 12.65104960 7.92812120 9.82936660 -1.20053859 -1.71170260 -0.00753251 +H 10.32116500 11.17206380 8.83473400 -2.50768451 0.37179782 4.50011049 +O 9.82822560 9.95642820 11.50009180 -1.16350203 0.65811092 -0.20379376 +O 10.76862220 11.08714320 8.06589560 2.98860094 -0.03357380 -4.75626574 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=1.0 energy=-126.48937313 stress="-3.3423774448325797e-05 -9.593914179277482e-05 0.0004441868897354466 -9.593914179277482e-05 -0.000244855382925333 0.00058025686926813 0.0004441868897354466 0.00058025686926813 -0.0001960256290864983" free_energy=-126.48937313 pbc="T T T" +C 7.51348820 9.55210080 11.02869040 -0.13893048 -0.37247234 1.54875381 +C 8.53574260 10.53994980 11.60637220 -0.48104516 -0.36180308 -0.59236591 +C 6.19695000 10.21827120 10.69559180 -0.35482746 -1.70998441 -0.76997814 +C 12.67831520 9.88819880 8.18189960 -1.80614425 -3.38184697 0.89738635 +C 11.48874700 9.99811360 9.17175160 0.09212477 0.99674293 -0.26873300 +C 12.30159960 9.00360540 6.93447000 -1.20532864 2.09256669 2.21790571 +H 7.90961480 9.02234860 10.18372720 0.50204477 -0.17371334 -0.89489819 +H 7.36320700 8.73847780 11.77990260 -0.11399145 0.30987531 -0.07185255 +H 8.73045560 11.28358660 10.79450240 0.56861820 -0.32241740 0.53431517 +H 8.05326900 11.10507780 12.42804540 0.30115605 -0.11870472 0.17002923 +H 6.33208000 10.94030760 9.92965800 0.20781721 1.01990185 -1.03811784 +H 5.45376580 9.48420040 10.28247040 0.43833144 0.36957713 0.36700402 +H 5.74813160 10.71798580 11.51641720 -0.53482791 0.51440705 1.18909363 +H 9.67009440 9.29489200 12.64973540 -1.03433783 -3.79852919 4.34035069 +H 13.01679420 10.81786300 7.89347440 0.77611142 2.36787733 -0.65777218 +H 13.44251000 9.38039840 8.76447560 0.68038302 -0.09660390 0.02875199 +H 10.67324120 10.53274860 8.63592000 -0.13204654 -0.12306307 0.08933074 +H 11.09706500 9.01216160 9.47723780 0.17386042 -0.09413412 -0.09690755 +H 11.47150360 9.47203660 6.42680720 -0.58943063 0.42078290 -0.43510131 +H 13.08248620 8.97402720 6.26181600 1.99220310 -0.39476073 -1.57237272 +H 11.93987040 8.04797440 7.21556260 -0.07440585 -1.36759923 0.40886128 +H 11.27599680 10.53481600 11.04882220 -1.05208763 -0.48877614 1.11470839 +O 9.76405860 9.88521660 11.99678480 0.62681828 4.64255627 -4.74054367 +O 11.86024660 10.77385100 10.34042220 1.15793514 0.07012118 -1.76784796 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=1.0 energy=-143.04234773 stress="0.00021297283056697066 0.00019091263474264774 -0.00016534244512176572 0.00019091263474264774 0.0005236869200981415 0.00018634012388155303 -0.00016534244512176572 0.00018634012388155303 0.0003756758163775099" free_energy=-143.04234773 pbc="T T T" +C 7.79086560 9.94529580 8.13411380 -2.81526806 2.81589752 -5.22264365 +C 8.83044920 11.05668220 7.74599300 -0.48229960 -2.09437318 0.47841388 +C 6.37743620 10.60194660 8.40469740 2.41708637 0.40631918 1.76846395 +C 11.84152820 9.57825300 11.37958660 -1.47440829 -1.64226200 -1.17781708 +C 10.39614220 10.15679320 11.55424360 2.10899920 1.39293065 -1.55651181 +C 12.09196120 9.01121100 9.89549900 -1.06092057 1.76847003 1.02705040 +C 10.21875220 10.79401560 12.89764280 0.62357619 0.25288007 -0.16942095 +H 7.62893400 9.28525040 7.20111460 0.48440000 0.58370404 1.14009371 +H 8.05303380 9.35206840 8.90559580 1.33719995 -1.93129077 2.89474122 +H 8.51921260 11.70464920 6.88849700 0.08276933 -0.52034140 0.48193458 +H 8.94340140 11.65382820 8.64892820 0.33664352 0.67334029 0.30358713 +H 6.02861720 11.16441680 7.57031140 -0.43961282 0.38632596 -0.97851454 +H 5.67395740 9.86246540 8.72944180 -0.73273904 -0.51618111 0.16066186 +H 6.53405340 11.34331820 9.25060840 -0.40680718 -0.56425042 -0.56584424 +H 10.37567700 9.78945620 8.05443500 -0.37426840 0.26858022 0.06778404 +H 12.60898520 10.32424820 11.59563040 0.17561542 0.36679705 0.20669626 +H 10.33806340 10.95621820 10.75399840 -0.28739165 -0.54003077 0.46805898 +H 9.65399580 9.40882500 11.33583220 -0.40366986 -0.68134883 -0.14078687 +H 11.30111580 8.27665900 9.64324320 0.18033560 0.28049888 -0.03895809 +H 12.10585040 9.90758700 9.20269100 -0.16654901 -0.83133308 0.35362807 +H 13.05448720 8.54366920 9.80751520 0.77536998 -0.44411760 0.03714267 +H 10.93397900 11.61872620 13.02907460 0.12241303 -0.05734075 0.12888254 +H 10.35258520 10.06317820 13.67552620 0.11355450 -0.39030091 0.67023148 +H 9.24881540 11.22252200 12.97420860 -1.22151500 0.46718744 0.24263678 +H 12.74040120 8.09735840 12.29319880 0.83806117 -0.48818864 0.06336563 +O 10.04203580 10.39679760 7.36544900 0.59691536 0.48829150 -0.50804051 +O 11.87246860 8.49493280 12.33956320 -0.32749016 0.55013659 -0.13483546 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=1.0 energy=-142.93601804 stress="7.814552925974141e-05 -0.00032194715195784236 0.00014117739396737552 -0.00032194715195784236 0.0002616696152953876 0.0005299887971002903 0.00014117739396737552 0.0005299887971002903 0.00030690964630008914" free_energy=-142.93601804 pbc="T T T" +C 7.84786740 10.06805840 7.66544160 0.93446265 -1.04736726 0.66021741 +C 8.99824980 11.00073500 7.72664720 1.51580881 2.38874269 0.15363428 +C 6.54677660 10.71161520 7.95855240 0.53937770 2.60237520 2.56134816 +C 10.87807080 9.10959560 11.80714160 -0.85675365 -0.32324523 1.52940325 +C 12.07110740 9.79518380 11.23705420 1.01805637 -1.03649960 -1.72340270 +C 9.72424860 8.83015200 10.78877640 2.47593522 -0.15708158 -0.12988993 +C 13.22442000 10.08380420 12.18699040 0.40486904 -1.42803158 -0.36127353 +H 7.86018580 9.59289060 6.70791440 -0.14920236 -0.39828872 -1.18500966 +H 8.11201000 9.23288300 8.35101600 -0.48203955 0.13299353 0.13154860 +H 8.91148140 11.85328580 6.97827300 0.05952005 -0.90960583 0.37537814 +H 9.05197060 11.56660640 8.70822020 -0.29708323 -0.52014442 -0.38515870 +H 6.31616660 11.53085560 7.26466980 -0.01895624 -0.02123572 -0.16491640 +H 5.74904200 10.03376260 7.97714180 -1.45288768 -1.17198254 -0.02101080 +H 6.57386060 11.24026580 9.04009000 -0.06983785 -1.05036359 -2.00625844 +H 10.48006580 9.86929080 8.17918580 1.21100832 -3.62675757 4.53252987 +H 11.16218480 8.12333460 12.32740400 -0.15121160 0.87809950 -0.71670201 +H 12.46709620 9.10885820 10.40935040 -0.41122353 0.73074632 0.60777295 +H 11.72090280 10.70721280 10.74232600 0.01198833 0.29268635 -0.11612412 +H 9.36587480 9.73918880 10.32848140 -0.14094759 0.61619458 -0.15131529 +H 10.14161340 8.15553940 9.98350400 -0.55575732 0.32364898 0.62191983 +H 8.93339300 8.36854380 11.32456500 -1.09526103 -0.76608476 0.34373572 +H 13.61260600 9.10987120 12.60766020 -0.46214214 0.70544711 0.04832817 +H 12.86770600 10.73641600 12.96586360 0.20491059 0.41954097 0.61796988 +H 14.09722140 10.47566860 11.63872660 -0.24963264 0.37963147 0.11482730 +H 9.64468120 9.56729060 13.27357400 -0.18374936 0.12476925 0.27614180 +O 10.30373540 10.41138280 7.50120400 -1.79309618 3.61973694 -4.67390931 +O 10.42322660 10.01681480 12.90690620 -0.00615510 -0.75792449 -0.93978447 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=1.0 energy=-143.33752601 stress="3.843708564992687e-07 0.00012547127912753027 0.00029345206633038897 0.00012547127912753027 0.0005379006651399517 -0.0001264708131234766 0.00029345206633038897 -0.0001264708131234766 0.0006464056749766299" free_energy=-143.33752601 pbc="T T T" +C 7.84240720 9.90781280 7.77287460 -0.83192095 -2.47333148 0.33336952 +C 9.03187960 10.79428440 7.73568300 0.45252552 1.29157541 0.50298384 +C 6.55024320 10.62525120 8.01865120 -1.06958905 1.89956877 1.37235434 +C 10.68304960 10.01408420 11.40332500 1.14236470 -1.14557968 0.32650625 +C 11.42237100 9.45079120 12.66023880 0.21351183 0.98703276 -0.36545565 +C 9.21587920 9.67499300 11.42402140 0.96485602 -1.98599244 -3.30804558 +C 12.90607820 9.88311720 12.81249240 -2.20551056 -0.07149454 -2.17833063 +H 7.73672260 9.34896440 6.78849500 0.38432113 0.32440383 0.84212337 +H 7.96693500 9.08277040 8.60939220 -0.04414513 1.25664161 -1.41005734 +H 8.94664840 11.50715660 6.89026160 -0.02180757 -0.04500263 0.08743416 +H 9.08208400 11.44941460 8.68256780 -0.08548295 -0.60695942 -0.82980504 +H 6.30389400 11.42059300 7.24277460 0.31575800 -0.74541683 0.62912317 +H 5.67862340 9.95058520 8.09261860 0.17556433 0.02114959 -0.16825163 +H 6.57174880 11.18152840 9.05056940 0.01468586 -0.69730318 -1.50785642 +H 10.51360600 9.79505900 8.44905700 0.27288404 -0.18464810 0.01908612 +H 10.78144820 11.10028140 11.35448660 0.24335548 0.47589063 0.12777768 +H 10.90146600 9.89244580 13.49714700 -0.52635739 0.12965639 0.70816517 +H 11.30849980 8.36006540 12.74413300 -0.01664913 -0.00750617 -0.22851993 +H 9.10389420 8.55154600 11.33403720 0.03868241 0.80908667 0.33940833 +H 8.77765140 10.01796320 12.29830760 -1.24065229 0.87439003 1.67211083 +H 8.77876060 10.05459060 10.45967560 -0.13813104 0.07002243 0.98947426 +H 13.01586620 10.94510920 12.68842960 0.06921103 0.84746591 0.05940048 +H 13.45333360 9.40303880 12.03278000 0.93214636 -0.46456846 -0.81125997 +H 13.29295460 9.57157380 13.71280360 1.00538136 -0.70579757 2.37448065 +H 12.24671200 9.67989300 10.18645620 -0.85535335 -0.17216337 -0.02696333 +O 10.22451600 10.06770560 7.55141440 0.49481563 -0.04692531 0.10838519 +O 11.28006160 9.45236740 10.17791380 0.31553571 0.36580516 0.34236213 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=1.0 energy=-143.26855379 stress="0.00038783999337708974 2.824220464370916e-06 -0.00018268067714897468 2.824220464370916e-06 0.00017949970450598652 9.38824709131594e-05 -0.00018268067714897468 9.38824709131594e-05 0.0003367030906559088" free_energy=-143.26855379 pbc="T T T" +C 7.95472180 9.97141860 8.13679620 -0.83955916 -0.06812823 1.85308387 +C 9.02499620 10.98712300 7.83115880 -0.71104984 0.76570957 1.46440431 +C 6.59991700 10.64277260 8.48262240 0.36311376 -0.44680533 -1.40833593 +C 10.64506060 9.72006760 11.83249200 1.18852051 -0.66543639 -1.58229530 +C 11.70383860 10.01355920 10.72888420 -1.22869969 1.29934350 -0.41572858 +C 10.19575240 10.94830360 12.59128540 0.50277755 -0.72872505 0.29809141 +C 12.13437520 8.80118500 9.89080320 -1.05197254 2.08198482 -1.41621295 +H 7.80814200 9.28816600 7.31703720 -0.02628882 -0.41149131 -0.72655053 +H 8.20856840 9.31324380 9.03498700 0.18076627 0.63158548 -0.79425106 +H 8.64713040 11.69291380 7.07761440 0.24317096 -0.08040998 -0.33877832 +H 9.18474700 11.60918220 8.75544840 -0.19365216 -0.05521782 -0.24599319 +H 6.19695420 11.18061500 7.61229620 0.09822990 0.14478969 -0.14151332 +H 5.87315200 9.87387800 8.68145900 -0.55291006 -0.51291875 0.37243047 +H 6.60910060 11.34139600 9.29465740 0.29641696 0.47949049 0.83280960 +H 10.57243400 9.88248360 8.13010840 0.31426501 -0.49761926 0.62207639 +H 9.79553880 9.25952020 11.25885960 0.00213675 0.06534335 0.55106773 +H 11.20834340 10.83273020 10.09426140 0.68609778 -0.87033613 0.35863847 +H 12.55670060 10.50609500 11.20803520 0.27969195 -0.02097465 0.07471098 +H 11.05629340 11.47262060 13.04546200 -0.23798307 -0.09995323 0.02455948 +H 9.66772740 11.60358420 11.92634400 -0.37057052 0.69980121 -0.56451994 +H 9.47617260 10.62457780 13.34651340 -0.08857921 0.13571329 0.45330239 +H 11.25702560 8.35813260 9.38629540 0.05221855 -0.26421655 0.21952805 +H 12.62728060 8.10518100 10.48174620 0.85579653 -1.67247944 1.23057917 +H 12.82172040 9.10118020 9.07515260 -0.07825885 0.06530421 0.21832221 +H 10.64060380 8.50326020 13.42409340 2.03396145 0.48969400 -2.09715711 +O 10.23455460 10.44490140 7.43451360 0.86217198 0.04426700 -1.48877449 +O 11.31677440 8.73177780 12.63967940 -2.57981199 -0.50831449 2.64650619 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=1.0 energy=-142.95847142 stress="0.0008501615941192993 -2.9156186274067e-05 -0.00012065898196883738 -2.9156186274067e-05 -6.0754100850252535e-05 -0.00024976070977754714 -0.00012065898196883738 -0.00024976070977754714 -0.0003693032854920561" free_energy=-142.95847142 pbc="T T T" +C 7.99700440 9.93404760 8.08098000 -0.10010977 0.36826045 3.65844538 +C 9.17788240 10.85930160 7.90183600 -0.24462091 -0.62933497 -2.13037018 +C 6.64288300 10.66801900 8.30230440 0.99074925 -3.32099682 2.28946428 +C 11.08516480 9.48364160 11.05976980 0.30355695 1.66053118 -1.60530580 +C 10.53476900 9.70183680 12.41244700 -1.63722783 0.41150092 1.45196856 +C 10.83220920 8.10845680 10.59091760 2.18412810 -2.79311053 -1.25198801 +C 10.62910700 11.12998240 12.92771260 -0.32985892 1.22034982 -0.61400095 +H 7.92942580 9.25884120 7.30047860 -0.11881205 -1.56847339 -1.93023938 +H 8.20758860 9.31269220 9.04722100 -0.31547331 0.62226218 -1.29448230 +H 8.94972880 11.48876580 7.01319860 0.36595959 0.03890198 0.27269582 +H 9.24961340 11.48505160 8.75796960 0.46909189 0.89796003 1.11489469 +H 6.40256080 11.21480180 7.48556000 -1.04175244 1.88790220 -2.80405873 +H 5.84075400 9.90305940 8.53481680 0.59188033 0.72340238 -0.34248402 +H 6.72824260 11.30174940 9.16182860 -0.04192765 0.68827934 0.73936762 +H 10.50945980 9.49227700 8.25141960 0.23715788 -0.78376830 0.63923103 +H 10.58345960 10.23757400 10.37105240 0.21194364 -0.55087592 0.33084675 +H 9.42925820 9.34923360 12.46597440 1.52632367 0.36449485 -0.22526030 +H 11.09701240 9.10034560 13.10207080 0.36236471 -0.89429842 0.61037351 +H 11.36157820 7.31139060 11.23283020 -0.59084669 1.09956857 -0.43583405 +H 9.80997440 7.79103120 10.51570260 -0.99350933 0.09913257 0.07845342 +H 11.29349400 7.89038520 9.55836100 -0.50287511 0.46682110 0.97477059 +H 10.07332700 11.80750900 12.21062940 0.13794122 -0.34719934 0.76300557 +H 11.66325460 11.51075580 12.87892960 0.02425565 -0.24562557 0.11310067 +H 10.26390480 11.28613600 13.97453280 0.03140756 -0.22391230 -0.69528861 +H 12.80705780 9.88756720 10.15919800 0.70785394 0.20655572 -2.83467181 +O 10.41801780 10.16385180 7.57687880 -0.78757267 1.06229811 -0.22229262 +O 12.51459720 9.80726200 11.03051260 -1.44002770 -0.46062581 3.34965887 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=1.0 energy=-143.41726273 stress="0.0006981606805880563 1.275908644191346e-05 -0.00024204056217370565 1.275908644191346e-05 0.0004957140365732143 0.00023036382831232986 -0.00024204056217370565 0.00023036382831232986 0.0004256573096538347" free_energy=-143.41726273 pbc="T T T" +C 7.92713680 9.81443640 8.22803200 0.71779483 1.25091771 0.15801730 +C 9.15750840 10.75534960 7.91971860 -1.80474053 1.66246623 0.71711329 +C 6.58077000 10.57557840 8.35258120 2.43025326 0.20908466 -2.01994628 +C 11.55286240 10.07449240 11.35167580 1.38253110 0.56603920 1.54717294 +C 10.38277380 9.66452440 12.20594780 -0.97971287 -1.34078881 0.08980753 +C 11.41667940 11.55957740 10.99789500 1.14496586 0.60551482 -1.29540370 +C 10.53935940 8.24459940 12.79620540 -1.18089377 -0.91989690 -0.78885859 +H 7.90050420 9.09840120 7.40815240 -0.18752129 -0.41910745 -0.14143798 +H 8.13669580 9.28787560 9.16376740 0.10556153 -0.29403020 0.17165260 +H 8.97363180 11.30189500 6.96353900 0.07819738 -0.40240816 0.17154587 +H 9.17626680 11.61789320 8.69161800 -0.13082378 -0.87562977 -0.51708498 +H 6.41626760 11.05915540 7.37648260 -0.23006752 0.20570756 0.07384767 +H 5.81426940 9.89440540 8.49259120 -1.85987663 -1.47002650 0.47829627 +H 6.57750640 11.32178040 9.10647120 0.07476917 0.84562753 1.00635979 +H 10.61316420 9.77286600 8.66752340 0.71166323 -1.06796518 2.26557147 +H 12.51744700 9.92648660 11.97305240 -0.97728523 0.26299516 -0.59125093 +H 10.22869960 10.36807320 13.05712780 0.01541194 -0.04083507 -0.62657281 +H 9.48780400 9.65570880 11.52110120 0.31073564 0.27887034 0.60888105 +H 10.45916380 11.74905500 10.45534800 0.41040707 -0.04365847 0.26918078 +H 11.48551580 12.25884300 11.87876380 -0.05745039 -0.73377994 -0.52961996 +H 12.27636820 11.83274020 10.27406380 -1.11447212 -0.11827234 0.86998139 +H 11.40979760 8.19650520 13.42640740 0.57036821 -0.03541112 0.68007621 +H 10.70726060 7.47694060 11.98909720 -0.11284438 0.63106051 0.39204558 +H 9.63085980 7.86157920 13.36759720 0.87674403 0.66413233 -0.43310358 +H 12.54505760 9.37342920 9.79772840 -1.00752674 -0.24572861 0.38890432 +O 10.39352920 10.14474220 7.83870940 0.10054051 0.34710633 -2.39414055 +O 11.65689200 9.19129180 10.21855440 0.71327149 0.47801614 -0.55103470 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=1.0 energy=-143.21192829 stress="0.0005218575212903269 0.00017231808679254448 -8.42224685145025e-05 0.00017231808679254448 0.0005898918619397196 -5.477455410389172e-05 -8.42224685145025e-05 -5.477455410389172e-05 0.0004548441979112919" free_energy=-143.21192829 pbc="T T T" +C 7.98902540 9.88416580 8.20366900 0.66705759 2.79548912 1.85379051 +C 9.11213140 10.99375640 7.91192380 -1.61838038 -1.52431491 1.87146924 +C 6.60984760 10.53014700 8.32168760 0.31656890 1.25175136 1.51727749 +C 11.49711880 9.75863560 11.07661500 1.36218125 -0.03182408 0.46885407 +C 11.18620680 8.95193280 12.30585580 -1.18345035 2.01252636 2.26537656 +C 12.95286060 10.32976900 11.09602200 -0.34543509 -1.25317053 -0.86063368 +C 9.74749480 8.36342880 12.28721620 2.48762201 -2.10626750 1.11208473 +H 8.04901220 9.17982240 7.44561800 -0.04703124 -1.61563988 -1.79450328 +H 8.21912080 9.36676940 9.16863560 0.15002615 0.30597883 -0.38063678 +H 8.93879680 11.45919400 6.95947940 -0.15755205 0.40317452 -0.73881454 +H 9.02042800 11.75859360 8.72967840 0.13133084 -0.16465040 -0.38611680 +H 6.33801040 11.07177720 7.42527460 -0.15674810 0.20391239 -0.62018840 +H 5.84645120 9.78068000 8.51003660 -0.38159696 -0.17447231 0.17654025 +H 6.56570260 11.34408260 9.17735740 0.14694848 -1.53931925 -1.27848339 +H 10.48509840 9.71871760 8.56954760 -0.32608062 0.56315067 -0.44163368 +H 11.44771520 9.06060420 10.24228240 -0.10063348 -0.39797224 -0.80752359 +H 11.93544840 8.18571360 12.53275880 0.05345364 -0.12462175 -0.26128995 +H 11.24285580 9.72008900 13.20966660 -0.00124682 -1.26724480 -1.35942043 +H 13.08052460 11.01810040 11.90968860 0.11568112 0.50355553 0.71109993 +H 13.71479360 9.48933420 11.17560240 -0.74816820 0.77633995 -0.04898687 +H 13.13470420 10.86237880 10.14674280 0.11569909 -0.01680376 0.06850398 +H 9.74709000 7.64136760 11.45959780 -0.41033016 -0.21732066 -0.04048551 +H 8.96408800 9.04670400 12.17013940 -1.13958826 1.37785058 -0.17118349 +H 9.63707740 7.79283180 13.25992820 -0.25637700 0.38132761 -0.90184863 +H 10.76226260 11.30133800 10.15351220 -0.43670436 -0.40838863 0.78631020 +O 10.38085820 10.39892200 7.85814440 1.24070396 -0.49364339 0.21647476 +O 10.49200160 10.76335680 10.95107940 0.52205005 0.76059718 -0.95603271 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=1.0 energy=-143.09381439 stress="0.0008148165583318441 0.00034631921524541073 -0.0003839421085128844 0.00034631921524541073 -2.628803182695899e-05 3.853126378112732e-05 -0.0003839421085128844 3.853126378112732e-05 -3.0262980604341623e-05" free_energy=-143.09381439 pbc="T T T" +C 7.91808740 9.92278980 7.90573280 -0.95854757 1.45216727 -2.13608819 +C 9.07854160 10.91507280 8.03673680 0.00884037 -0.51948110 0.65368009 +C 6.52642040 10.64831420 7.90364660 0.03542677 0.94737924 -0.37493137 +C 11.78143500 9.47237740 11.45072780 -0.04183615 0.60542560 2.97243123 +C 10.48485160 8.96060940 12.23596640 1.43231577 2.57113807 -1.62528310 +C 12.92288460 9.89794100 12.48252500 -0.78944008 -2.46831741 -1.26685743 +C 9.37879160 8.68926240 11.27053360 -1.69061467 -2.83429634 1.97132346 +H 8.01554980 9.44317980 6.88127400 0.03025351 -0.13599151 1.14543266 +H 7.90297020 9.23597780 8.72210700 0.30166211 -0.98751016 0.53071361 +H 9.07189100 11.65422480 7.23335700 0.08820805 -0.02835046 -0.58771713 +H 8.93394860 11.51325880 8.92966600 -0.11987393 0.32711438 0.75737820 +H 6.47055620 11.47293920 7.08537860 -0.00975929 -1.33386986 0.96218254 +H 5.66863220 9.92666600 7.79739260 0.66300827 0.53898697 -0.13753951 +H 6.35669040 11.20145760 8.86378800 0.13703712 -0.33272111 -0.37003956 +H 10.69505460 10.28071460 8.93771820 1.53800825 0.28808571 4.65747122 +H 12.11882260 8.68767960 10.79688360 0.37177750 -0.75818748 -0.56569495 +H 10.83561840 8.13172320 12.76821620 0.25705541 -1.78933550 0.97553363 +H 10.19408020 9.73531400 12.97242560 0.10554222 -0.06313353 -0.15110243 +H 12.51932600 10.64613920 13.12378420 -0.16555313 0.86281316 0.69041285 +H 13.23415400 8.99376720 13.06198640 -0.22722713 0.48314344 -0.06048320 +H 13.81202760 10.20292280 11.94047760 0.33912080 0.47309214 -0.19276235 +H 9.64617240 7.97005740 10.49499680 0.15060405 -0.26931910 -0.15159430 +H 8.96190520 9.51436180 10.79448360 -0.48990127 1.97069997 -0.84438140 +H 8.48386220 8.22742420 11.86816000 1.21277936 0.48868728 -0.97570282 +H 12.18747420 11.10221200 10.40018600 -0.24168135 -0.28708309 0.20155273 +O 10.34603620 10.26014060 8.10844620 -1.78557819 -0.22991771 -5.15292886 +O 11.39860420 10.60808240 10.71477100 -0.15162679 1.02878112 -0.92500561 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=1.0 energy=-143.07740215 stress="0.000833741949956183 -5.977811606823817e-05 -0.00038458924690358337 -5.977811606823817e-05 0.00036951902325499224 0.00034813505749540396 -0.00038458924690358337 0.00034813505749540396 0.0006862328445730371" free_energy=-143.07740215 pbc="T T T" +C 7.83121160 9.88315140 8.04889800 -0.77267967 3.00012945 -2.83063221 +C 9.05176160 10.84571580 7.79590060 -0.95032471 1.46883883 1.86420987 +C 6.46929940 10.65646260 8.26964500 1.79647764 0.64968827 0.78040010 +C 11.03810940 9.13618060 11.80915880 1.88525461 -1.32488712 -1.27058967 +C 11.71526800 10.04324940 10.73497800 -0.50919686 1.41673206 1.45346349 +C 9.88402800 8.42849820 11.19654040 -1.19289144 -1.87074406 -1.02349751 +C 12.95703600 10.76372660 11.32954920 -1.85468272 1.42162355 0.49528494 +H 7.75664160 9.31975360 7.11187140 -0.15981248 -0.52824040 0.09824651 +H 8.00020160 9.28557360 8.86019760 0.73074676 -1.94828567 2.19528549 +H 8.83256940 11.61451400 6.98485660 0.24586072 -0.97387018 0.57996095 +H 9.15976820 11.47960420 8.79135720 -0.03093116 -0.75619369 -1.50239300 +H 6.30918400 11.29240540 7.39431740 -0.37967641 0.08462200 -0.08341143 +H 5.63667620 9.98409640 8.44596260 -0.30441911 -0.29730855 -0.14093733 +H 6.54001240 11.33986560 9.18114440 -0.01685495 -0.63144529 -0.87222733 +H 10.55391660 9.79357500 8.33440520 0.45258728 -0.46885158 0.73456441 +H 11.85105880 8.35044320 12.05562800 -0.83053567 0.73427651 0.16315206 +H 12.04256100 9.47558820 9.85069420 -0.37156459 -0.14014713 0.04405747 +H 10.90094880 10.81441600 10.49429160 1.00867395 -0.68264166 -0.20699187 +H 9.04672720 9.09473720 10.94832960 0.13231555 0.30972293 -0.16524525 +H 10.14857220 7.81938880 10.27219100 -0.03203440 0.78914471 0.66691242 +H 9.41357340 7.65246560 11.83787700 0.28240010 0.21490258 0.25952400 +H 13.70206120 10.08210880 11.63932500 1.05737863 -1.14667339 0.34063354 +H 12.65563960 11.34762780 12.26321780 0.26966458 -0.51513352 -1.03233419 +H 13.40514640 11.46118680 10.61626660 0.01883897 0.13225382 -0.12295411 +H 10.20218840 9.32947980 13.57338180 -0.01570397 -0.14824402 -0.04613732 +O 10.28086620 10.18620300 7.50718060 -0.63944598 0.42220373 -0.83784724 +O 10.64448560 9.89342360 12.91841440 0.18055532 0.78852782 0.45950320 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=1.0 energy=-77.61518259 stress="0.0004176442168191698 -1.906219302136006e-07 1.029661760496961e-06 -1.906219302136006e-07 0.0002182376870693631 -0.0003568063673994662 1.029661760496961e-06 -0.0003568063673994662 0.00031900672707656577" free_energy=-77.61518259 pbc="T T T" +C 8.38287460 9.41338700 9.94196180 -0.14181357 1.74251078 0.70516025 +C 9.63207500 10.32882580 10.05299560 -0.76467397 -0.22915520 -1.90976154 +C 7.03876520 10.20445640 10.00269140 1.47877324 -0.26712613 -1.99804779 +H 8.46266620 8.83490740 9.06155480 0.01700735 -0.71417222 -1.41728727 +H 8.38744480 8.70672300 10.75018740 0.08984582 -0.63259204 0.91197675 +H 9.65432980 10.97626000 9.11834120 -0.03936572 -0.22932952 1.09108936 +H 9.52530900 10.92585880 10.96263120 0.43335214 0.31640483 0.21501557 +H 6.93740420 10.87459620 9.10774480 0.17589822 -0.09926337 0.71017973 +H 6.21274440 9.53500400 9.92673340 -0.86248460 -0.84297557 0.04712174 +H 6.95457560 10.73403740 10.91431620 -0.12220446 0.94449648 1.10631193 +H 10.83283120 8.90511200 10.74756540 0.31666147 1.60804933 -2.07460922 +H 13.99786760 10.00863400 10.16186660 0.84627081 -0.28689825 -0.23619340 +H 12.56431320 10.32371760 10.34369560 0.17388418 0.48097217 0.43311956 +O 10.87360620 9.58570700 9.94888120 -0.54126849 -1.63253744 2.64264628 +O 13.45999900 10.60738360 10.68593080 -1.05988242 -0.15838386 -0.22672195 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=1.0 energy=-77.65478492 stress="0.0001557057859672396 0.00032250699660190676 -0.00013010669191759562 0.00032250699660190676 0.00045128167557392936 -4.24116224877072e-05 -0.00013010669191759562 -4.24116224877072e-05 0.00028530189747230146" free_energy=-77.65478492 pbc="T T T" +C 8.43779500 9.42898560 9.92633660 2.82946570 0.71868735 -0.30311470 +C 9.62654820 10.48630200 9.83438280 -1.28936102 -1.17875586 -1.37137793 +C 7.14723720 10.08228700 10.15738100 -2.30015949 0.09754639 0.90318679 +H 8.50712300 8.78987300 9.04643560 -0.28144167 0.06851139 -0.61290674 +H 8.67631080 8.73056160 10.72131420 0.11322490 -0.24055070 0.77741677 +H 9.44883040 11.11547100 8.95927420 -0.25562568 0.32339870 -0.15485466 +H 9.64175980 11.12014360 10.69578500 0.07257731 0.55574988 1.09419329 +H 6.79124800 10.73289940 9.32738460 0.25629931 -0.16963096 0.31356271 +H 6.37293120 9.26981180 10.29358480 0.30010605 0.75686942 -0.10663348 +H 7.13848880 10.67427860 11.12536400 0.02531168 -0.36620608 -0.88715892 +H 11.00318600 9.17705380 10.23703300 0.14698233 0.76744946 -0.83973889 +H 14.17160640 9.95722000 10.34541920 -1.14339500 0.40689380 1.04107182 +H 12.70026040 10.38834300 10.22608160 -0.49632315 0.13743005 -0.14135491 +O 10.89176580 9.90385120 9.55396040 0.39847037 -1.35201121 1.19002814 +O 13.37476300 10.22141780 10.90868980 1.62386837 -0.52538163 -0.90231929 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=1.0 energy=-77.61379493 stress="0.00039726329902516576 1.4599732449172937e-05 -0.00015941382284836297 1.4599732449172937e-05 0.00028979328119777795 2.1128581930684482e-05 -0.00015941382284836297 2.1128581930684482e-05 0.00023177216243149416" free_energy=-77.61379493 pbc="T T T" +C 8.45130700 9.44261260 9.95962260 0.46912121 -0.81912911 0.34528292 +C 9.59784860 10.42696920 10.07579520 0.99397685 -2.36802813 -1.87276157 +C 7.13187400 10.13380540 10.01348600 -2.26337998 -0.15953515 1.98364765 +H 8.55759300 8.88865040 9.02347060 0.07840308 -0.05408364 -0.35212273 +H 8.53441940 8.63076400 10.75580600 -0.08229495 0.88302526 -0.45598967 +H 9.62271440 11.13550780 9.26590860 -0.24013106 0.52370301 -0.59274265 +H 9.58933360 10.93806080 10.97080460 -0.08646327 1.34215353 2.39569319 +H 6.91889140 10.83223900 9.21220260 0.27641570 0.43461927 -0.37671042 +H 6.25088020 9.42236020 9.99801380 0.80031455 0.29618603 -0.08675462 +H 6.97642440 10.67036920 11.01889640 0.31591501 -0.34868869 -1.17885479 +H 10.92134860 9.05094940 10.61436980 0.08375631 -0.40552501 0.40199876 +H 14.05422040 10.46466500 9.66616540 -1.72472915 0.84722960 1.97575930 +H 12.51138540 10.55220640 10.14261460 0.54941049 -0.00419769 0.07604125 +O 10.88194680 9.72150540 9.92351400 -0.36329232 0.68061009 -0.22138629 +O 13.43564840 10.79543700 10.43809080 1.19297754 -0.84833937 -2.04110032 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=1.0 energy=-77.48261691 stress="0.00047809992984264126 0.0002502214454982016 -3.839842574240115e-05 0.0002502214454982016 0.00036160550745692173 -0.0003078111137046496 -3.839842574240115e-05 -0.0003078111137046496 0.00021577782718323386" free_energy=-77.48261691 pbc="T T T" +C 8.34307000 9.41974940 9.92146080 0.67945480 -2.05822836 1.73890181 +C 9.56403220 10.30213820 10.07233360 0.43612708 -1.01843123 -4.90252256 +C 7.04981880 10.11971860 10.03379320 -2.64566767 1.09007647 -0.48893346 +H 8.35265940 8.75830160 9.05913420 0.32946530 0.18627036 -0.76436074 +H 8.37819460 8.64681420 10.74559420 0.12274992 0.41634060 -0.12361521 +H 9.56508080 11.03153600 9.19818620 0.17623082 -0.57824047 0.68955308 +H 9.52040180 10.87718500 10.90388980 0.01425741 1.75974001 3.20623131 +H 6.94641760 10.80450480 9.14569300 -0.12851805 -0.22624401 0.56240702 +H 6.10387660 9.43045060 9.98260920 1.64938593 0.92520409 0.21065634 +H 6.95120520 10.77529020 10.94872000 0.09856194 -0.59965949 -0.60222924 +H 10.72659880 8.84444360 10.64207980 0.54868919 0.87319597 -1.05528823 +H 13.97524960 10.05694420 9.50140620 -0.34542185 0.03541077 0.12720631 +H 12.51751440 10.19418280 10.12561100 0.40466281 -0.04207790 -0.19162984 +O 10.83504820 9.56995000 9.94523680 -1.35194543 -0.81758182 1.53995085 +O 13.47832420 10.39488420 10.26989980 0.01196779 0.05422501 0.05367257 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=1.0 energy=-77.5796301 stress="0.0004290795977641569 0.00012304714563963757 4.8096482622198555e-05 0.00012304714563963757 0.0005927530446211339 -0.0002267940907904178 4.8096482622198555e-05 -0.0002267940907904178 0.0005313871135973076" free_energy=-77.5796301 pbc="T T T" +C 8.30047900 9.37366380 9.91585180 1.92205930 -0.79015443 1.18294713 +C 9.52570420 10.27572100 9.96353700 1.37796617 1.67697845 1.57356844 +C 7.06150440 10.17289800 10.02826960 -2.73118409 -0.80368864 -2.08496662 +H 8.43727820 8.78519520 8.99383540 -0.52841162 -0.11164730 0.04329409 +H 8.40442640 8.64729420 10.82082220 -0.26647943 0.80667497 -1.26489184 +H 9.58952640 11.04377400 9.15484460 -0.28620948 -0.57102369 0.10990657 +H 9.57193120 10.94211260 10.95665140 -0.29873474 -1.27770450 -1.56353030 +H 6.86795400 10.89014220 9.18246540 0.43398978 -0.47904062 0.38631312 +H 6.13232760 9.51184820 10.03279700 0.87708131 0.43953974 -0.11003148 +H 6.95486240 10.73039760 10.90954340 0.26293340 0.99106202 1.67395380 +H 10.78915020 8.89423580 10.62001840 0.18459022 0.68646639 -0.91445464 +H 12.48561400 10.37155860 9.95772780 0.82297672 0.28121381 0.22860677 +H 13.91400940 10.52571320 9.36475240 0.35987100 -0.11773047 -0.54822332 +O 10.80138320 9.54670520 9.85930940 -0.88299369 -0.53470388 0.94809406 +O 13.41379440 10.70705420 10.16283360 -1.24745484 -0.19624186 0.33941423 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=1.0 energy=-77.66945853 stress="0.0005379306618328106 0.0002441880158035571 0.00018729010653654896 0.0002441880158035571 0.0002845255785672241 0.00019401408431786302 0.00018729010653654896 0.00019401408431786302 9.165996937757838e-05" free_energy=-77.66945853 pbc="T T T" +C 8.37635100 9.37424120 9.89620180 0.16335732 0.54813432 0.39487088 +C 9.60954980 10.32110820 9.92685940 -1.35589149 -0.27949232 0.19000497 +C 7.06439140 10.16048560 9.99090580 -1.12361883 -0.67428594 1.89870775 +H 8.38005640 8.76395620 8.99165200 0.13445833 -0.07146656 -0.35375634 +H 8.46437320 8.66573500 10.73815780 -0.03716985 0.02700422 0.06318926 +H 9.56578360 11.01303340 9.08979300 -0.07924537 0.33515804 -0.32054788 +H 9.55314660 10.92062920 10.86140320 0.24670762 -0.08620589 -0.08517299 +H 6.94089800 10.82993320 9.14699700 -0.09128485 0.46049766 -0.19896517 +H 6.14898700 9.48431400 10.03616680 0.94574240 0.40336834 -0.37699870 +H 6.94756280 10.71055220 10.99773960 0.47876527 -0.27561573 -1.35034617 +H 10.93388500 9.01786900 10.49805760 0.13657958 -0.58026303 0.60501556 +H 13.96277080 10.71292400 9.51294840 1.87892207 0.03489379 -2.69025421 +H 12.50690700 10.46660820 9.95019440 2.03450565 0.48970887 0.88697840 +O 10.82855720 9.62952680 9.76771920 0.68702168 0.24114477 -0.44373507 +O 13.47187280 10.71337680 10.28967160 -4.01884954 -0.57258055 1.78100971 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=1.0 energy=-77.49926092 stress="0.00021874452881793044 0.00034285864795961953 0.00015285884640965048 0.00034285864795961953 -0.00015416541272251724 -3.8853987251990244e-05 0.00015285884640965048 -3.8853987251990244e-05 -0.00011501434211915322" free_energy=-77.49926092 pbc="T T T" +C 8.32348680 9.39802800 9.91387240 0.26463950 0.57219841 0.96353220 +C 9.58984280 10.26456220 9.95182960 -1.58665479 0.62723115 -0.14513607 +C 7.02458820 10.17345760 10.08077080 0.93607446 1.14380262 -2.93521066 +H 8.29553580 8.80798020 9.01945580 0.06997377 -0.46333412 -0.88477226 +H 8.41675560 8.69142360 10.74343320 -0.01791329 -0.36188313 0.31942421 +H 9.59739100 10.96611780 9.10604300 0.18747083 -0.12633769 -0.25791796 +H 9.57624720 10.90752080 10.83342960 -0.12776797 0.24616363 0.56397012 +H 6.92414440 10.90246520 9.17865680 -0.00587655 -0.96315309 1.14455438 +H 6.18324280 9.51975660 10.04045700 -0.91859337 -0.55810530 0.16528019 +H 7.01992600 10.80005160 10.93125040 -0.10847461 0.64642136 1.39422144 +H 10.74025120 8.84816820 10.55173440 -0.19765660 -2.46604947 2.42969170 +H 13.97658100 9.89980800 10.13402920 1.28278394 -1.26055736 -0.26587905 +H 12.47550700 10.23049460 10.11396760 2.19892524 1.35061342 0.44233805 +O 10.75455880 9.51170000 9.92121760 1.63170454 1.69265686 -2.69885371 +O 13.43909120 10.65760940 10.29203080 -3.60863510 -0.07966728 -0.23524256 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=1.0 energy=-77.26532181 stress="0.00023559455624282195 -6.114455093664041e-05 0.00026709534669549964 -6.114455093664041e-05 -5.5582873226257475e-05 0.000358968170258798 0.00026709534669549964 0.000358968170258798 -0.0008048995867609655" free_energy=-77.26532181 pbc="T T T" +C 8.38290400 9.43818700 9.92735520 0.83990696 0.03517253 -1.42221663 +C 9.60623160 10.37114720 9.87339000 0.60429028 -0.45448804 -0.52902855 +C 7.04712680 10.17184220 10.01103120 1.20958758 -2.06049457 2.15419652 +H 8.43095400 8.78996160 9.02631180 -0.10896823 0.20615249 0.05815456 +H 8.53264400 8.75223940 10.73922120 -0.05788950 -0.50546849 0.96829407 +H 9.58620180 11.04790040 8.98276120 0.09027934 -0.53640667 0.32635474 +H 9.60830800 11.03234440 10.75038960 0.25161342 -0.00465574 0.27527481 +H 6.97595160 10.81492540 9.21527960 -0.70190010 1.70122397 -2.15132061 +H 6.24169300 9.44522900 10.10770420 -0.37452945 -0.01841504 -0.36804537 +H 7.06587640 10.71708680 10.93998020 -0.24065221 0.70895893 0.58760321 +H 10.90302240 8.98314340 10.42335760 -0.04140606 -3.19655448 3.38627843 +H 14.05041860 10.44593400 9.73361320 4.12512591 -0.13807308 -5.26675928 +H 12.59546960 10.35254080 10.08492640 -0.25930441 -0.12459615 -0.14966444 +O 10.90474160 9.60622760 9.77186600 -1.47799904 4.15595457 -3.29093303 +O 13.50514120 10.46343460 10.41941340 -3.85815448 0.23168979 5.42181159 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=1.0 energy=-77.65662085 stress="0.00033393868257349126 -0.00025472415132123246 -0.00014132943712968205 -0.00025472415132123246 0.00030323646824743385 0.0001925070032828181 -0.00014132943712968205 0.0001925070032828181 0.00024237108753097592" free_energy=-77.65662085 pbc="T T T" +C 8.38501600 9.37921240 9.94086000 -1.78372348 2.15377373 -0.61947270 +C 9.53080980 10.36052260 9.97498480 1.12607520 -2.02612083 1.26972305 +C 7.00498000 10.12304340 10.02953300 0.42112908 0.24208907 0.86853581 +H 8.40869500 8.84000800 9.01283200 0.11603467 -0.67343309 -0.60839271 +H 8.38046660 8.73433720 10.77163560 0.49529664 -1.28973936 1.23428357 +H 9.53138440 11.03423860 9.14771540 0.12201251 0.59925833 -0.82601113 +H 9.51218580 10.91910200 10.92906460 0.20538785 0.09940773 -0.14888149 +H 6.89527280 10.80501700 9.19900300 -0.02983321 0.56199743 -0.47807934 +H 6.12815920 9.46576120 9.98013200 0.14003250 -0.32100406 0.09008232 +H 6.90629400 10.72673840 10.98376680 0.17984220 -0.50170772 -0.75712416 +H 10.81754760 8.91646920 10.64824180 -0.09333384 0.98195427 -1.14842547 +H 12.53259680 10.24373020 10.09781920 -1.51003564 -0.14808289 -0.16239614 +H 13.90470620 9.85408860 9.60601340 -0.26069202 0.67557208 0.74458212 +O 10.81523180 9.55847220 9.86757300 -0.94961522 0.13794057 1.15176288 +O 13.45286680 10.43281060 10.27845140 1.82142278 -0.49190527 -0.61018663 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=1.0 energy=-77.7196036 stress="-0.0001596743184732408 0.00011729910894977404 5.343287930219185e-05 0.00011729910894977404 -7.106716483176884e-05 -0.00015269805265154948 5.343287930219185e-05 -0.00015269805265154948 0.00048405457920909896" free_energy=-77.7196036 pbc="T T T" +C 8.36299400 9.34882620 9.96198460 0.94892761 -0.49652659 0.12249578 +C 9.62366500 10.23539500 10.05677040 -1.65647196 1.47461045 -0.68211933 +C 7.08449460 10.14673160 10.02764560 -0.05860883 0.70521677 -1.07213050 +H 8.41393760 8.72793200 9.03497660 0.02736667 0.34505598 0.29569142 +H 8.39128060 8.62921060 10.80203200 -0.04980350 -0.04914919 0.01782048 +H 9.58083200 10.91389440 9.15534540 0.10472991 -0.15689634 0.72195097 +H 9.61882340 10.86762880 10.97954720 -0.38203060 -0.07864911 -0.26586347 +H 7.01353540 10.88807180 9.17485560 0.05267277 -0.60117289 0.58413931 +H 6.22907280 9.47321580 9.95165980 -0.30715286 0.01348532 0.08609123 +H 7.02499800 10.73171640 10.94389640 -0.13203378 0.09853361 0.37415490 +H 10.89546540 8.87297420 10.63944840 -0.02286692 0.55300962 -0.52903900 +H 12.61724340 10.20151360 10.18487140 -1.26602056 -0.31846826 -0.39436728 +H 13.69253780 11.13216980 10.54679880 0.84272565 3.23812636 0.48191540 +O 10.84258520 9.59641600 9.96165300 1.41886979 -1.83362409 0.36426922 +O 13.54004760 10.23510640 10.43441660 0.47969661 -2.89355163 -0.10500913 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=1.0 energy=-118.98408407 stress="0.000626057887113066 3.570834155065459e-05 -1.1070446147905743e-05 3.570834155065459e-05 0.0009275733653246927 -2.990310142965232e-05 -1.1070446147905743e-05 -2.990310142965232e-05 0.0006589065501860056" free_energy=-118.98408407 pbc="T T T" +C 6.92001660 9.88777180 8.97782140 0.46326278 -1.42445423 1.22712366 +C 7.98551600 10.96714280 8.77285860 -1.11518497 -0.09897571 0.98309089 +C 5.56536520 10.22871520 8.34699080 1.27988004 -0.77349351 -0.01617583 +C 11.43390600 10.09975360 11.72073700 -3.63812499 -2.33943612 0.43888269 +C 12.23713460 11.08404260 12.45349700 3.00424987 0.29721779 -2.66477737 +H 7.35591480 8.88605220 8.62462760 -0.55663374 1.01026292 -0.01092444 +H 6.78187300 9.68436100 10.10135620 0.16327495 0.47455538 -1.10279948 +H 8.17790880 11.05313000 7.71795200 -0.12811135 0.56722764 -1.03658571 +H 7.62820600 11.92527460 9.24943200 0.20165370 -0.45166079 -0.71427552 +H 5.70621160 10.35477180 7.26412700 -0.30111641 0.36378436 0.00641720 +H 4.89717360 9.38949820 8.50473860 -0.50052752 -0.21128804 0.02769406 +H 5.19833200 11.10296080 8.86472040 -0.50654387 0.60248187 -0.15624161 +H 9.59251800 9.78939720 9.17985060 -0.82376417 1.37587293 0.21984792 +H 10.44419340 10.46902800 11.24620100 1.28116208 -0.11954864 0.62644798 +H 11.05008480 9.23026120 12.40831060 0.57946548 1.23878225 -0.87979364 +H 13.16734220 10.64930980 12.85301000 -0.14941062 -0.07138319 0.07303809 +H 12.59191880 11.88340040 11.73322120 -0.30811853 -0.52660977 0.59185980 +H 11.72468240 11.55516200 13.20892080 -1.58043510 1.02524383 1.96643024 +N 12.05218620 9.35837680 10.60155720 1.90820996 -0.12426722 -2.95231924 +O 9.19050420 10.69256840 9.42086680 1.88417245 -1.47988979 0.61354662 +O 13.28109020 9.58608380 10.34568260 -1.81660005 -0.44184303 0.87369687 +O 11.34440880 8.63312000 9.81299860 0.65924000 1.10742110 1.88581682 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=1.0 energy=-118.79635399 stress="0.0007296176431636519 -0.000236973773721914 6.772149124596689e-05 -0.000236973773721914 0.00030104660356307204 -0.00012613131871759241 6.772149124596689e-05 -0.00012613131871759241 0.00011252657644572216" free_energy=-118.79635399 pbc="T T T" +C 6.99767460 9.81926220 8.62237040 -1.93121581 1.48003977 1.30725376 +C 7.98378860 10.92123180 8.30206580 1.67798747 -2.20916825 3.33419228 +C 5.51342580 10.39717660 8.61121780 2.04963777 -3.99687223 -4.71211183 +C 12.37931140 10.05059160 12.22576740 0.69901474 0.89970648 0.80117741 +C 13.70353080 10.49788740 11.61221120 1.52256459 -2.42160628 0.21561300 +H 7.11030480 8.95595220 8.00490860 0.06119633 -0.66640280 -0.92623605 +H 7.11066720 9.45427260 9.65965140 0.47570035 0.08893027 -0.02241476 +H 7.87210580 11.28931080 7.35851320 -0.62157902 1.39252149 -2.79563505 +H 7.94472120 11.68872480 9.09218500 -0.32649871 0.37496081 -0.24396824 +H 5.26123640 10.75100060 7.58301940 0.07960497 -0.12946365 0.31019234 +H 4.83689560 9.59841260 8.82583260 -0.77333899 -0.62417353 0.38303237 +H 5.39987680 11.15938240 9.21153540 -0.55657133 4.09918818 3.58752097 +H 9.56749280 10.05824840 9.23209360 -0.43999777 0.56162960 -1.45829037 +H 11.89540980 10.91560180 12.69653440 -0.24472014 -0.18603950 0.10491735 +H 12.57357360 9.24837300 12.97509100 -0.34220078 0.25830909 -0.43498898 +H 14.17482200 9.57028360 11.09781060 -0.50185310 1.31800349 0.72182333 +H 13.61181900 11.24432760 10.85874340 -0.31159978 0.92410734 -0.67755390 +H 14.43113420 10.84639340 12.40013180 -0.72474275 -0.25838658 -0.50876777 +N 11.45049780 9.53232520 11.20304580 -0.36262363 -1.77829588 -1.02470642 +O 9.34244680 10.39246540 8.29599520 0.33229129 -0.36903027 1.21865763 +O 10.32768220 10.07671520 11.05162700 0.95135321 -0.28643074 0.11838907 +O 11.85086040 8.50583500 10.57150800 -0.71240892 1.52847315 0.70190385 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=1.0 energy=-118.81477048 stress="0.00027402364651955857 0.0001414892509708503 5.012267621275229e-05 0.0001414892509708503 0.0007806842664920754 0.0001785584849298033 5.012267621275229e-05 0.0001785584849298033 0.0006832003387076262" free_energy=-118.81477048 pbc="T T T" +C 6.58671380 9.78866000 8.40775900 1.82155359 0.51683108 0.20613294 +C 7.69102200 10.76713300 7.94564640 0.06206811 0.51653668 2.57122728 +C 5.27837100 10.41976900 8.60994540 -2.86366700 1.49307780 1.02377129 +C 12.17036680 10.76480800 11.30130640 0.67840616 -0.32056619 2.09339621 +C 10.89786520 10.47093220 10.64285140 -2.98710895 -0.68681914 -1.04828208 +H 6.49907320 8.98103840 7.71331780 0.05338421 -0.81939563 -0.85825784 +H 6.93814280 9.35689380 9.33847620 0.13073572 -0.40002448 0.61508963 +H 7.32240140 11.26695920 7.07982360 0.13247211 0.51806116 -1.23801601 +H 7.78959500 11.61384280 8.78152680 -0.09489199 -1.33481604 -1.30580284 +H 4.81560560 10.81897320 7.64160100 0.55702801 -0.27387082 1.04032473 +H 4.52448600 9.65822040 9.01541300 0.75075743 0.83273107 -0.43023039 +H 5.28497140 11.29198680 9.40491840 0.07128381 -1.34845105 -1.41579940 +H 9.21354720 9.62212140 8.43660000 0.04494755 -0.31638021 0.51664990 +H 12.07203400 11.37824700 12.24896680 0.11620169 -0.60631058 -0.93448840 +H 12.87124960 11.18113880 10.62544300 0.92180876 0.79441611 -0.78757114 +H 10.98265720 9.77291480 9.73882140 0.20794312 0.85440853 0.98362259 +H 10.14729300 9.97823160 11.35324300 0.81423884 0.52806031 -0.65897309 +H 10.39160660 11.42529300 10.27574140 0.60510631 -0.91597619 0.32698511 +N 12.86955420 9.42568260 11.71800240 -1.92626971 2.61003409 2.77484029 +O 8.96700900 10.16187560 7.68046460 -0.68596797 0.62441868 -0.71529391 +O 12.85815600 9.18608920 12.95449720 0.35857642 -0.30972459 -1.09444799 +O 13.29143200 8.76461040 10.81827180 1.23139381 -1.95624061 -1.66487687 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=1.0 energy=-119.3734502 stress="0.00043272002037691954 0.00039026247910657315 -0.00014846733307169728 0.00039026247910657315 0.00024871845265163415 4.9884412843380825e-05 -0.00014846733307169728 4.9884412843380825e-05 0.00032753938185539654" free_energy=-119.3734502 pbc="T T T" +C 6.97879980 9.84119740 8.92617580 2.00380087 0.67650428 -1.51920563 +C 8.17958460 10.86677020 8.76101620 -1.76493698 -1.01420880 0.13704575 +C 5.67937840 10.34411280 8.42513580 -1.47685680 1.70335822 -0.36310491 +C 11.78545920 8.72759280 10.46407180 -0.65541849 -0.37783614 1.66963311 +C 10.68747120 8.14057520 11.39786120 0.96389563 0.21822761 1.15639751 +H 7.24964000 8.97970440 8.31154040 0.24035360 -0.40700709 -0.09451256 +H 6.95558320 9.49646300 9.92757700 -0.09722596 -0.28341841 1.42771128 +H 8.21913460 11.22986640 7.73312020 0.03890710 -0.02102390 -0.60578205 +H 7.97864120 11.72178200 9.37800500 -0.30588124 0.93505193 0.66378880 +H 5.73310020 10.63095580 7.33827400 0.03562114 -0.04380797 0.67877804 +H 4.87192480 9.59865520 8.48186880 0.06456896 -0.07251259 0.14097790 +H 5.31048740 11.26205880 9.00211520 0.36779136 -0.87737442 -0.63168542 +H 10.04663420 10.90599820 9.32996800 0.52106459 0.36489506 0.15238293 +H 11.36323720 8.85806040 9.50811420 -0.35327642 0.31912475 -1.49632481 +H 12.68021780 8.12488040 10.46415520 0.39741389 -0.45469339 -0.06194657 +H 11.09296880 8.07637720 12.45489360 -0.34570639 0.09683992 -0.87921198 +H 9.78084640 8.76578240 11.40993380 0.14783916 -0.06984827 -0.19750656 +H 10.42925220 7.11100160 11.10965760 0.02787029 0.14487826 -0.24032356 +N 12.24310580 10.07045740 10.96972940 0.48493723 -1.41463460 1.22408072 +O 9.36305180 10.24712500 9.16878220 0.33282670 -0.97002732 0.00079274 +O 11.82949140 11.06852240 10.39206900 -0.02299761 1.09327787 -0.18938072 +O 12.98883340 10.03598480 11.98313200 -0.60459063 0.45423499 -0.97260401 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=1.0 energy=-118.82076894 stress="-9.359804534229289e-05 0.00031150804069952887 2.2349914194928193e-05 0.00031150804069952887 0.00034785239203011096 0.00040504851436164467 2.2349914194928193e-05 0.00040504851436164467 4.516516410273661e-05" free_energy=-118.82076894 pbc="T T T" +C 6.93256480 9.78589780 8.83740240 1.67451090 1.67060575 0.83875443 +C 8.05217640 10.89592140 8.65088860 -1.98931107 -1.16495885 -1.76462078 +C 5.58826060 10.30974840 8.46863160 -0.88286722 0.22618908 2.79869472 +C 12.25411900 9.67224740 12.12934840 -0.75855437 0.36798377 1.42068017 +C 10.76649560 9.79089160 12.30661000 -2.61121053 0.09578385 0.94901298 +H 7.17715600 8.95069440 8.21440460 0.42598065 -0.90013731 -0.40070979 +H 7.02112660 9.50315280 9.91807260 -0.34013524 -0.17503230 -0.49604932 +H 8.06631740 11.22910000 7.59501640 -0.29263622 0.07096875 0.08146005 +H 7.82064340 11.73686020 9.25550620 -0.56127646 1.29546979 0.91793176 +H 5.52414040 10.63176380 7.48196540 -0.11119304 0.45982627 -2.16916357 +H 4.84172440 9.54089340 8.68106800 -0.37742354 -0.09794392 -0.22815144 +H 5.29717680 11.18818420 9.10470480 0.19069806 -0.40140611 -0.28070865 +H 9.36366620 10.08393760 9.75370060 0.26122877 -0.40918849 0.86915226 +H 12.60382220 8.71186220 12.46115900 0.29427681 -0.60257808 0.36939207 +H 12.71686280 10.50900980 12.69903080 0.17749198 -0.38843930 -0.56278228 +H 10.32054080 10.79102380 11.97836300 0.72545415 -1.05540698 0.05982425 +H 10.14237800 8.94057700 11.87197160 0.89220597 0.82724184 0.07624399 +H 10.50663260 9.73945440 13.40692660 0.39975868 0.05473331 -0.74237738 +N 12.55798140 9.75805120 10.72883000 1.38158683 -2.40111035 -2.23443677 +O 9.32269980 10.45360600 8.87366840 2.00719020 -0.59720673 -0.14589306 +O 12.69609460 8.67482200 10.05326460 -0.51681498 1.26254010 1.34596423 +O 12.72008920 10.85922800 10.25314540 0.01103967 1.86206591 -0.70221788 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=1.0 energy=-119.22397516 stress="-7.876715236113375e-05 0.0001520319775221626 -1.047368921887092e-06 0.0001520319775221626 0.0005025662960915926 5.210510434131533e-05 -1.047368921887092e-06 5.210510434131533e-05 -0.0002893873396857396" free_energy=-119.22397516 pbc="T T T" +C 6.98036340 9.84580280 8.91383300 0.22509626 0.00998929 -1.95151601 +C 8.06604320 10.87793900 8.64341040 -0.64702922 0.18763103 0.70640275 +C 5.61020720 10.35974060 8.52552960 -2.00197467 -1.24582517 0.38472456 +C 12.27385800 9.41635700 10.00590560 -1.92898757 -1.34221804 -0.90423043 +C 12.28545320 7.87177800 10.22583500 -2.20081809 1.95301889 2.57653760 +H 7.20338300 8.93594840 8.30170060 -0.02336612 0.26568376 0.46459539 +H 6.96908060 9.59638560 9.94170200 0.12539882 -0.55282564 1.45594505 +H 8.02234200 11.19311400 7.61560380 0.28987870 -0.05097817 -0.96154440 +H 7.83292680 11.78171480 9.19595600 -0.37469924 0.68786242 0.48228978 +H 5.46886680 10.58061700 7.46644820 0.41485562 0.47264267 -0.30982014 +H 4.82753780 9.52023900 8.64456600 0.90808428 0.89361787 0.20650134 +H 5.23177960 11.19961620 9.14831820 0.31246049 -0.15206769 -0.28518254 +H 9.46686560 10.40385360 9.90651320 0.18112833 -0.09296222 1.93311083 +H 11.51941320 9.70514700 9.22970860 0.28998179 -0.13440157 0.61207116 +H 13.22468180 9.71439220 9.67164260 1.53521363 0.76671042 -0.14387532 +H 12.98895520 7.66782920 11.02978300 0.36196520 -0.41056394 0.01813201 +H 11.25141260 7.56966980 10.58951680 0.92657640 0.16807759 -0.29396009 +H 12.45793100 7.35393760 9.34521680 0.69784611 -1.01351410 -1.90057431 +N 11.93443340 10.12812180 11.28011420 1.38678822 -0.36968432 -0.81259365 +O 9.37347520 10.49447120 8.97459120 0.59638395 -0.42031497 -2.11763017 +O 10.77967500 10.43813500 11.50854680 -1.85535854 0.25195665 0.15257612 +O 12.87555060 10.35615220 12.03353800 0.78057566 0.12816524 0.68804045 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=1.0 energy=-119.15202882 stress="0.0007825684595085062 -0.0001428176563241485 9.075779044097759e-05 -0.0001428176563241485 0.0008320921880225204 0.00016224569540292222 9.075779044097759e-05 0.00016224569540292222 0.0009700097603621206" free_energy=-119.15202882 pbc="T T T" +C 7.04602560 9.76855700 8.78746720 -0.88561709 0.34642460 0.00097124 +C 8.11642460 10.84760300 8.51386060 -0.66137932 0.46317700 0.93971690 +C 5.61052640 10.31636980 8.50941480 0.98411080 1.89916734 -0.36774326 +C 12.96130980 9.49575100 11.67651980 -1.89613438 -1.50883269 -3.01838517 +C 13.45241620 8.72098720 10.39562280 0.64202698 1.53976027 0.66722188 +H 7.21991960 8.90244880 8.10400140 0.04763492 0.27094858 0.44215484 +H 7.02988100 9.41506460 9.85061320 0.46248492 0.09295159 -0.53493641 +H 7.95397240 11.22979940 7.48542120 0.30815049 -0.11813121 0.14330032 +H 7.95957580 11.73995860 9.21395900 -0.03251672 -0.72887596 -0.55963098 +H 5.50636960 10.63365460 7.43556980 0.00102390 -0.29899157 0.60900901 +H 4.86158480 9.60187180 8.74173260 -0.88378037 -1.02110132 0.12793130 +H 5.33833720 11.24134380 9.12149560 0.55377255 -0.84908751 -0.46605504 +H 9.59019780 10.00424100 9.51107780 -0.02193450 -0.10655762 0.38582671 +H 13.57963120 10.29251500 11.91696660 1.24335529 1.71076216 0.55294912 +H 12.75884920 8.84904980 12.50273220 -0.08032572 -0.61135084 0.76122726 +H 12.81458220 7.88771740 10.13690020 -0.37200917 -0.32616105 0.02936090 +H 13.47060100 9.45773120 9.52689260 0.23847006 -0.86159721 0.83395524 +H 14.47525760 8.34638820 10.65202600 -0.46253691 0.21954198 -0.48053359 +N 11.56374600 10.10560260 11.33838300 -0.43036455 -2.42496067 0.90602142 +O 9.44947000 10.38318820 8.62829120 0.15848728 0.04531872 -0.70212677 +O 11.41524600 11.30547220 11.53368440 -0.51283291 -0.06269997 -0.51144809 +O 10.65792020 9.21572340 11.04723980 1.59991446 2.33029538 0.24121318 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=1.0 energy=-119.21173153 stress="0.0005765717824160626 -1.6874456691610213e-05 5.0697656516446905e-05 -1.6874456691610213e-05 0.00037508267952376804 0.00017454275413179217 5.0697656516446905e-05 0.00017454275413179217 0.00020925209221477615" free_energy=-119.21173153 pbc="T T T" +C 6.97811180 9.80494600 8.83057820 0.19947847 -1.46551528 0.82063228 +C 8.14689260 10.75819460 8.56557180 -0.88069927 0.14506468 0.49868775 +C 5.57148460 10.32181440 8.48102480 1.54856154 1.66717344 0.78259835 +C 12.08819720 8.84865140 10.42639760 -2.13374958 1.62436303 -1.61845846 +C 11.87472780 7.86639060 11.50320040 1.10444174 -3.03041183 -1.36631739 +H 7.16144280 8.85272320 8.27272780 0.02243291 0.40113975 0.07022157 +H 7.01274800 9.47112700 9.91698820 -0.06389352 0.40122680 -0.77051487 +H 8.08391780 11.09945460 7.55339720 0.05959208 0.17158117 -1.25597048 +H 7.99403200 11.66856460 9.14951240 -0.00147334 0.35917071 0.44166141 +H 5.55146800 10.65896060 7.44392320 -0.27494286 -0.05136073 -0.31697927 +H 4.82329260 9.59976840 8.69894880 -0.83770648 -0.89480822 -0.01472041 +H 5.35033580 11.21376260 9.12454580 0.00934306 -0.34738961 -0.39755112 +H 9.75012620 10.51779320 9.65422520 0.21888056 0.09342754 0.47332729 +H 11.21783320 8.91663580 9.70813840 0.70497101 -0.44461584 0.41245001 +H 12.99722200 8.84378980 9.86048900 0.90724054 -0.70635192 -0.24859324 +H 12.71039400 7.90057940 12.17769260 0.44662185 -0.05961489 0.79385011 +H 10.93527520 7.89202840 12.00513720 -0.91622729 0.42930642 0.43819926 +H 11.92568700 6.82190560 10.98254760 -0.07689493 1.40537680 0.85374593 +N 12.09489660 10.21287940 10.99883660 -0.83866959 2.26893106 1.76312382 +O 9.44018380 10.23124120 8.78159980 0.02627998 -0.48642843 -0.30877804 +O 10.98233060 10.84582480 11.09086180 1.37572326 -0.92278432 -0.38407202 +O 13.14761140 10.66033960 11.50110420 -0.59931014 -0.55748032 -0.66654250 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=1.0 energy=-118.91702675 stress="0.0005574897788447371 -1.2351128922427478e-05 -0.00015737658178665643 -1.2351128922427478e-05 0.0005838030326100737 0.00024557838061794795 -0.00015737658178665643 0.00024557838061794795 8.82306346034531e-05" free_energy=-118.91702675 pbc="T T T" +C 7.02668240 10.08142140 8.82078040 -0.97990681 1.18207626 -3.45455708 +C 7.83848440 11.33240560 8.46296840 -1.93310858 1.05776845 -0.62515156 +C 5.53471860 10.31104180 8.42177880 -0.69656158 -1.43136772 0.74786323 +C 11.85030220 9.42359560 10.03452380 0.90652957 -2.70447625 1.20857684 +C 10.67861840 8.46061240 10.29429020 -1.82274638 3.31068805 0.69259780 +H 7.40378860 9.22205960 8.22613920 0.06238255 0.09992691 0.55656348 +H 7.06001220 9.94565640 9.84326580 0.29769347 -0.74974764 2.48989625 +H 7.78920600 11.52282840 7.34968980 0.23347072 -0.28138166 0.74468765 +H 7.31070540 12.24741420 8.91356260 0.44023052 -0.77656880 -0.29461388 +H 5.35059940 10.45240800 7.33649820 0.27872742 0.15149659 0.33917643 +H 4.96160440 9.35739300 8.70295640 0.49570969 1.02628824 -0.35044396 +H 5.03987600 11.12281580 9.00906140 0.39684825 -0.21198532 -0.39150257 +H 9.22727980 11.42448960 9.74396300 0.32558481 0.67972199 4.26685911 +H 11.57050760 10.32393040 9.57232840 -0.42987676 1.35511953 -0.69770497 +H 12.63054260 8.84905980 9.48457980 -0.15255467 0.61027497 0.14472452 +H 10.93948540 7.56595320 10.76930460 0.73224162 -1.51355004 0.80320227 +H 9.92765420 9.03637440 10.99440540 1.02637640 -1.07837033 -1.08054079 +H 10.12307900 8.25033500 9.37807580 0.05079987 0.04158225 -0.25416157 +N 12.50789300 9.78290760 11.40090880 0.43312471 -0.82602895 -0.85156695 +O 9.16623280 11.28414760 8.85345300 1.12848501 -0.75442804 -3.97994064 +O 12.23263040 10.87958560 11.88079640 -0.24043990 0.42943763 0.26113950 +O 13.28903720 8.94477540 11.89954700 -0.55300992 0.38352386 -0.27510310 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=1.0 energy=-118.99959611 stress="0.00040592545887684946 0.0002487164241611682 0.0002252793326991481 0.0002487164241611682 0.000762752023799847 -9.16605748039636e-05 0.0002252793326991481 -9.16605748039636e-05 0.0006986751244947389" free_energy=-118.99959611 pbc="T T T" +C 6.93062280 9.79092540 8.69208080 -2.67328755 -2.19257547 2.40140650 +C 7.94666480 10.79376020 8.41483000 0.57772973 2.31199438 -1.71293163 +C 5.42314360 10.28514980 8.66129420 1.86509952 1.79022612 -1.56040383 +C 12.82972080 9.79843140 12.04856120 2.09557518 2.38930432 -2.00098502 +C 13.49319760 8.57879880 11.52295380 -0.16852675 -1.65013917 -0.73433495 +H 6.98793440 8.88637980 8.06039740 0.34173566 0.25514668 -0.15702686 +H 7.06126280 9.39508380 9.75797660 0.15443742 0.24908213 -0.89030078 +H 7.76621920 11.22345280 7.37453820 0.07750823 -0.28418711 0.74069384 +H 7.89807040 11.68731360 9.08114800 -0.28800787 -0.27968242 0.08625344 +H 5.24575420 10.63752220 7.59086500 -0.11429981 -0.23862621 0.96617754 +H 4.68218280 9.52818540 8.87730840 -0.15646471 -0.32204997 0.41263831 +H 5.35988440 11.21035860 9.30120740 -0.36964836 -0.80757767 -0.26543275 +H 9.63579700 10.19210020 9.24693960 0.07055550 -0.02522218 0.52832496 +H 13.56152900 10.65143920 12.23285660 -0.59510938 -0.89622441 -0.33438746 +H 12.29825660 9.67726020 12.91621200 -1.68964555 -0.63111479 2.25714135 +H 12.73657200 7.75313300 11.28372760 0.81268647 0.89963848 0.36944013 +H 14.04844260 8.79473960 10.58785460 -0.09468499 -0.04248485 0.30047371 +H 14.20478180 8.19729260 12.27402600 -0.08138886 -0.03725777 -0.12937396 +N 11.86974340 10.33782900 11.01197740 1.18316659 2.33608646 -0.67249924 +O 9.26999300 10.32395300 8.36188620 0.54221641 -0.43957604 -0.54342885 +O 12.26978660 11.32967580 10.28294200 -1.09049650 -2.40300777 1.44151974 +O 10.75995940 9.80359780 10.99173320 -0.39915039 0.01824726 -0.50296417 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=1.0 energy=-131.6946866 stress="9.308516181289169e-05 -1.949511033584045e-05 0.0002788276549541323 -1.949511033584045e-05 0.0002438229624178024 -0.0005815883204778818 0.0002788276549541323 -0.0005815883204778818 0.0005005056306461366" free_energy=-131.6946866 pbc="T T T" +C 9.11394360 9.54418040 12.18381200 1.94654815 -2.57236277 1.13765020 +C 10.34270380 10.42802340 12.11156640 -0.81852397 0.57970625 -4.48182351 +C 7.82154860 10.22733220 12.33798860 0.91719177 1.71918440 -1.94253572 +C 10.35148220 9.36643300 8.41857960 2.57965954 0.33485279 -1.55589619 +C 10.16092380 10.56288180 7.45424580 -1.19728883 -0.09522021 -1.44810051 +C 10.31418440 8.00711560 7.70946840 0.18987468 0.43640009 -0.67701263 +H 9.16004860 8.78246640 11.35725160 -0.20428034 0.70110992 0.23287440 +H 9.33151340 8.89785060 13.09347220 -0.36573188 0.24185320 -0.41500036 +H 10.24520380 11.11021480 11.13173600 0.02748948 -0.96127796 1.73035750 +H 10.41300640 11.08571600 12.91108040 0.11519417 1.46741497 2.02909070 +H 7.70888540 10.84816380 11.42874600 -0.35620278 0.07142016 -0.02397841 +H 6.99905080 9.59521140 12.37738940 -1.69928207 -1.38276802 0.30017963 +H 7.82674760 10.93172560 13.13072400 -0.11494453 0.69382080 1.26733396 +H 11.79880880 9.17514600 12.68305220 -0.62724635 1.37204093 -1.97295940 +H 11.38510160 9.51105460 8.88194400 -1.12837508 -0.21855426 -0.01517823 +H 9.59521400 9.40517800 9.14507100 -1.10309601 0.15320911 1.49430394 +H 9.15216520 10.45842420 6.91504900 0.98188995 -0.10424737 0.47006397 +H 10.91800980 10.59882500 6.61317220 -0.40063299 -0.34429004 0.74768895 +H 9.34163960 7.87059840 7.20758220 -0.09112729 -0.24591468 0.28039717 +H 11.04072520 7.99421420 6.87393360 0.07110425 -0.01018456 0.19059076 +H 10.56300120 7.16036600 8.36489380 -0.23312537 0.05102089 0.04260769 +H 11.02584600 12.02133700 8.53873840 -0.06581806 0.27265740 -0.07518084 +H 9.43726880 11.94017680 8.77023680 -0.39999048 0.07919869 0.23401924 +N 10.13497440 11.91385300 8.03058840 0.78389387 -0.31566715 0.30721077 +O 11.55234900 9.75678640 11.85385740 1.19282016 -1.92340259 2.14329691 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=1.0 energy=-131.5415297 stress="0.000162143596796641 0.00013907074732418917 -0.000213456566248754 0.00013907074732418917 0.0004633092571462893 -0.0002960534774019841 -0.000213456566248754 -0.0002960534774019841 -0.00025068366669802803" free_energy=-131.5415297 pbc="T T T" +C 9.14902080 9.47333500 12.23788400 2.12912948 2.19071907 -3.99225740 +C 10.34182840 10.47819980 12.11959440 0.98754743 -1.42831532 1.44221531 +C 7.90150800 10.22360780 12.30285920 -3.33236585 0.74412271 -0.13145819 +C 9.60466680 9.78191340 7.47346500 -2.63814657 1.31867278 2.39280875 +C 10.79138580 10.18690760 8.31119620 1.98063271 -0.02278801 -2.82428082 +C 8.62306020 8.87984320 8.29353320 3.73250551 -0.70409508 0.99327885 +H 9.23619980 8.92201180 11.24465700 -0.31409036 -0.05639994 1.22306134 +H 9.29207900 8.88267360 13.06220560 0.44137801 -1.95315015 2.13072641 +H 10.26466940 11.15987740 11.29489880 -0.37917715 0.44510977 -0.71271865 +H 10.41767900 11.10297940 13.05592340 0.07094665 -0.37190892 -0.44371055 +H 7.67636200 10.88389880 11.41598400 0.36926006 -0.61725197 0.39133439 +H 7.02604180 9.50973160 12.38557640 0.50048916 0.60219169 -0.13102113 +H 7.77807760 10.91005200 13.16556120 0.35523159 -0.24181905 0.04073786 +H 11.79980340 9.16399900 12.57975960 -0.08605457 -0.00473262 0.14132423 +H 8.99296600 10.70115900 7.16853260 0.79652388 -0.78397648 0.10612693 +H 9.84925860 9.24421680 6.62332080 0.89315095 -0.98517195 -2.08306602 +H 11.36319700 9.29983920 8.61145260 -0.01971148 -0.10551660 0.20756466 +H 10.49971800 10.70262800 9.18220320 -0.36832598 0.84012623 1.26784090 +H 9.19932100 7.92867660 8.65200780 -0.89053614 1.35060113 -0.41613364 +H 8.25124280 9.38858640 9.15848580 -0.28212680 0.46133847 0.86714698 +H 7.82456620 8.56421120 7.73454960 -2.22835232 -0.88620451 -1.64688689 +H 11.28636760 11.90016760 7.25726100 -0.09417576 0.43936910 -0.35582588 +H 12.12914900 10.60989160 6.72785140 0.36955328 -0.83848976 -1.35081236 +N 11.78986660 11.06793000 7.53277860 -1.25462563 -0.08361241 2.78630986 +O 11.60991660 9.76861140 11.84353840 -0.73866008 0.69118183 0.09769506 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=1.0 energy=-131.96035183 stress="0.0007246106483692862 -1.3577223458134236e-05 -0.00010376955189683417 -1.3577223458134236e-05 0.0005801189069504116 0.00013718739066998124 -0.00010376955189683417 0.00013718739066998124 0.0004012156535395127" free_energy=-131.96035183 pbc="T T T" +C 9.13357300 9.46958520 12.11976520 -0.33784662 2.25728105 -0.53892755 +C 10.30589780 10.47976080 12.19800420 0.51257139 -2.17613848 1.81565427 +C 7.80847040 10.27432060 12.12161400 -1.11774557 -1.18903834 -0.14733884 +C 10.98226040 9.66296360 7.69450560 -0.90071891 0.38335618 1.02080747 +C 9.58541420 10.27055360 8.10955760 1.00143701 -2.32801056 2.27005164 +C 12.08506220 10.07186260 8.68006880 1.21434589 -1.23863873 0.44641469 +H 9.20597280 8.88402920 11.20926160 0.19589122 -0.27815214 -0.38903919 +H 9.12999620 8.80354780 12.95769460 0.14701113 -0.64065841 0.83298351 +H 10.33721900 11.08278360 11.35131840 -0.26997832 1.47582461 -1.69187232 +H 10.25635100 11.11194560 13.12833180 -0.09941133 -0.32386552 -0.52150272 +H 7.67785760 10.98356680 11.27100920 0.27588304 -0.41230128 0.25692038 +H 6.91372900 9.54047420 12.09228080 1.08079332 1.06121657 0.05080388 +H 7.73539020 10.85363780 13.05153980 -0.13606710 0.05682053 0.06285476 +H 11.64555020 9.17024660 12.92102960 -0.00588295 1.20436618 -1.57979691 +H 10.87222660 8.55569420 7.58718860 0.12900383 0.47408642 0.15966707 +H 11.17192340 10.06737060 6.71461460 0.41477245 0.17596694 -0.87347496 +H 9.66262940 11.33023060 8.28870560 0.11014782 0.83162871 -0.12527998 +H 9.34709420 9.82336340 9.16368540 0.26833230 0.65760918 -1.36731704 +H 12.19138260 11.16348060 8.78205420 -0.01221238 -0.00709767 -0.23348529 +H 11.90573200 9.69162080 9.73302340 0.02043230 0.19397263 -0.91580716 +H 13.11560760 9.63608080 8.37157880 -1.36457650 0.69062784 0.35858746 +H 8.32483480 8.99167600 7.11411680 0.00060786 -0.91966352 0.24286696 +H 8.63034060 10.33719520 6.33014380 0.02957519 0.39200486 -0.42967923 +N 8.48493460 9.97069040 7.26301760 -0.90063125 0.70870957 -0.59976370 +O 11.60164020 9.80405520 12.11798920 -0.25573380 -1.04990659 1.89567281 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=1.0 energy=-131.97655854 stress="0.0003391239348684922 0.00013373691590444657 4.453560180173615e-06 0.00013373691590444657 0.000285710822425702 0.00014560593193746346 4.453560180173615e-06 0.00014560593193746346 0.000589444208422193" free_energy=-131.97655854 pbc="T T T" +C 9.18925580 9.62439140 12.67955660 0.18007829 -1.86408566 -1.59402978 +C 10.39670640 10.51961700 12.43205460 -0.18175476 -0.74631874 -1.95959132 +C 7.88899860 10.34064580 12.78684680 -0.55721407 0.91122705 -0.85040174 +C 9.49224820 9.75854220 7.56277600 0.60739546 0.28456716 1.01945302 +C 11.01890060 10.05733120 7.62399780 -1.85686203 3.47278301 -1.04155848 +C 8.95274200 9.50255160 8.97818060 -0.77950738 0.50735933 0.49305155 +H 9.10641980 8.87217620 11.81667520 0.27885380 0.79161669 0.80152500 +H 9.30779940 8.99429420 13.55301520 0.43492056 -0.27036356 0.67174425 +H 10.19870760 11.13736080 11.50436300 0.11586849 -0.24883518 0.86204674 +H 10.54663100 11.15589840 13.27392460 0.33097075 0.91367708 0.95262090 +H 7.67983020 10.86093120 11.83373780 -0.00215693 0.13917735 0.09479076 +H 7.00095920 9.72748120 12.95938700 0.08723312 -0.36565823 0.24749058 +H 7.95463480 11.09773960 13.55509640 -0.22904200 0.52654573 0.54917747 +H 11.82626440 9.14695620 12.80049900 -0.35113022 0.89804361 -0.88099987 +H 8.92149820 10.59558300 7.14017000 0.20252641 0.28070053 -0.17000622 +H 9.35256300 8.93081080 6.86039740 -0.19778137 -0.44717968 0.11201957 +H 11.51954100 9.26785720 8.07181180 1.18247140 -1.72156218 1.08672720 +H 11.17324900 11.02154660 8.25328300 -0.09997245 -1.43141768 -0.59400549 +H 9.42279920 8.64608920 9.48449640 0.27225652 0.17458156 0.00413494 +H 9.00143240 10.42563140 9.65829720 0.33622672 -1.00531154 -0.86117718 +H 7.87576640 9.26371260 8.97072100 -0.04255815 -0.04153782 -0.16594430 +H 11.14043400 11.14003800 5.84878020 0.27808632 -0.36620581 0.51408863 +H 11.48716500 9.57702200 5.65222340 0.01316002 -0.37843992 0.08648970 +N 11.61540700 10.34062700 6.31638540 0.07471041 0.68351401 -0.53034369 +O 11.61002700 9.80586000 12.07328580 -0.09677893 -0.69687710 1.15269775 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=1.0 energy=-131.74986393 stress="0.0001492901824273081 -0.0002754320555368324 1.164253039136595e-05 -0.0002754320555368324 -9.509288677794193e-05 0.00014699613447261708 1.164253039136595e-05 0.00014699613447261708 0.00023987835361628066" free_energy=-131.74986393 pbc="T T T" +C 9.17612520 9.64089260 12.24170080 -2.19073995 -0.57995110 -2.89866698 +C 10.27770880 10.62089240 12.31606260 0.08050598 1.19489006 1.32194890 +C 7.72104320 10.31042520 12.24772600 1.29439884 -3.02047248 -1.94694332 +C 10.44893320 9.68599340 8.57366580 0.07184816 -1.30261190 -1.69649064 +C 10.13446320 10.13515560 7.09298260 -1.55659281 -2.29449399 1.73464236 +C 11.80187860 9.07373300 8.77265580 2.07991291 0.23031319 -2.15966833 +H 9.28467340 9.03075980 11.27436880 -0.15350512 0.69254376 0.87806055 +H 9.19321120 8.89625200 12.99950260 0.27994506 -0.72138049 1.25180940 +H 10.20807560 11.40599380 11.54624800 -0.07950588 -0.10866865 -0.06621204 +H 10.14340160 11.13904180 13.31310860 0.36027323 0.04274109 -0.48088066 +H 7.60924160 10.93673860 11.37339600 -0.12299801 0.44534895 -0.36082772 +H 6.93101300 9.50682040 12.20800820 0.61736744 0.60027463 0.03863688 +H 7.61897700 10.84050720 13.11832480 -0.49980395 1.66625268 2.36317047 +H 11.71138760 9.42580000 12.89676320 0.03840827 -0.19787087 0.20658526 +H 10.32558440 10.47634160 9.26060840 -0.28461208 1.49695472 0.83177566 +H 9.72665500 8.93874680 8.84148620 -0.94204735 -0.61698227 0.25657927 +H 10.29203440 9.27327040 6.39225720 -0.02666885 0.47683815 0.39750573 +H 10.83707560 10.87176820 6.89648600 1.40150718 1.81285867 -0.96381476 +H 12.02436640 8.20979820 8.06970180 -0.57153096 0.41000289 0.69251028 +H 12.59073880 9.81367960 8.40156100 -0.53597628 -0.50074659 0.73230758 +H 12.04447160 8.77808620 9.78549900 -0.00186585 -0.01333731 0.46776984 +H 8.64752780 11.49406960 7.52178460 -0.19022491 -0.77964491 -0.40928323 +H 8.05607320 9.98432960 7.10010100 -0.97273896 -1.04483801 0.49110650 +N 8.77090300 10.64343980 6.93459400 1.53414785 2.14060392 -0.40812496 +O 11.57812640 10.07376440 12.19045760 0.37049603 -0.02862414 -0.27349603 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=1.0 energy=-131.85999121 stress="8.009237454477779e-05 0.00018368164669201994 -1.4580321355791438e-05 0.00018368164669201994 0.00014503517089393795 -0.0002964213519498637 -1.4580321355791438e-05 -0.0002964213519498637 0.00030488393330573813" free_energy=-131.85999121 pbc="T T T" +C 9.17071400 9.56562400 12.64146920 0.17848703 0.99060523 0.14759801 +C 10.36813580 10.47211240 12.31745300 -1.39195273 -0.22965488 -1.42439797 +C 7.82071980 10.31561360 12.67647060 -0.08634334 -1.37362264 0.24023606 +C 9.51434360 9.60737920 7.53081280 -0.41636408 3.58984473 2.19925933 +C 10.88666860 10.28851300 7.66549200 1.65547300 -1.69954627 0.41551464 +C 9.07332020 8.96003380 8.85776220 0.43724051 0.48660697 -0.92658422 +H 9.16924200 8.75431940 11.94596880 -0.09625184 -0.77197372 -0.83666127 +H 9.40329460 9.12343220 13.59954580 -0.16762449 -0.36488521 0.85193140 +H 10.20584420 10.88381760 11.30834240 -0.19271200 0.43040502 0.05080368 +H 10.43658300 11.27784520 13.02148200 0.01203563 0.91919732 0.74930641 +H 7.57404460 10.74348680 11.67518500 -0.00557258 -0.07723739 0.63781721 +H 7.00037000 9.59710340 13.02319080 0.75734139 0.83219353 -0.59815342 +H 7.91336760 11.06729460 13.46049060 -0.29064636 0.57590115 -0.05524928 +H 11.83266120 9.38551140 13.02165040 -0.16431774 0.34805961 -0.79658785 +H 8.83324480 10.50778080 7.27037900 0.28099223 -1.45168145 0.13666114 +H 9.52805800 8.91526220 6.75479620 -0.06357397 -1.35955442 -1.73128638 +H 11.61951200 9.40903260 7.87646800 -0.63487625 1.25008379 -0.20146022 +H 10.98058420 10.93067720 8.58290980 -0.33047707 -0.20461480 -0.63682698 +H 9.75396380 8.17608780 9.17182040 0.42951335 -0.30976867 0.13717187 +H 8.97969400 9.68059720 9.66279680 0.03116685 0.35969822 0.27544776 +H 8.12120040 8.51441040 8.69536380 -1.19296392 -0.59819193 0.05548103 +H 10.81773460 11.73019620 6.23468760 -1.52537417 1.85182931 -0.74139766 +H 11.43436640 10.31490960 5.70101760 -0.01830710 0.49721228 0.18022298 +N 11.40463940 10.99500180 6.47950180 1.34045984 -2.41022770 0.82502413 +O 11.58041680 9.81088500 12.15829220 1.45464778 -1.28067805 1.04612962 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=1.0 energy=-131.98747014 stress="-0.00036262404684815635 1.6297185754066398e-05 -0.00013559029459032286 1.6297185754066398e-05 0.00018976658756148044 0.0001258189374273511 -0.00013559029459032286 0.0001258189374273511 0.00038112377379161924" free_energy=-131.98747014 pbc="T T T" +C 9.09804120 9.54039860 12.53876400 0.82512681 0.10369335 -0.29503017 +C 10.21983680 10.55879200 12.55555500 0.73724300 -0.09366049 -1.90383696 +C 7.78946840 10.17877020 12.73991080 -1.16671825 2.10904527 0.05353452 +C 10.72821620 9.36510660 7.35240660 0.36324187 1.00535405 0.16734584 +C 9.80799360 10.57071860 7.76974000 1.72219415 -1.67585374 1.50048470 +C 11.12458900 9.40051860 5.86551780 1.94014211 1.37123655 1.30791369 +H 9.11031820 9.01481020 11.57739860 0.15172382 -0.13739915 -0.12308819 +H 9.27625520 8.81103660 13.32073520 0.19667345 -0.56080727 0.39468375 +H 10.04072220 11.42267320 11.87098640 -0.36192740 -0.37383399 0.35663785 +H 10.41065000 10.97346980 13.52901500 0.13184523 0.19700646 0.98288548 +H 7.53782440 10.86498820 11.88807300 0.30543795 -0.17219884 0.46351855 +H 6.97547800 9.48134640 12.74327720 -0.68545453 -0.70545271 0.34050621 +H 7.76500380 10.80086600 13.67943960 -0.13776862 -0.47276544 -0.56546079 +H 11.70260700 9.27414740 12.48225140 0.85704833 -2.33663009 1.63841428 +H 11.63850740 9.36778600 7.98272280 0.03629285 0.29838663 -0.10275315 +H 10.29154520 8.40475200 7.61803660 -0.64447974 -0.36059083 -0.07830355 +H 8.96499780 10.50643240 7.13371660 -1.49480864 0.21437390 -0.55947457 +H 10.34937760 11.47243200 7.53859060 0.27581752 0.77406350 -0.09928119 +H 10.28650160 9.31660440 5.23770120 -1.37983809 -0.18303473 -1.10955546 +H 11.66563800 10.39718520 5.60511100 -0.68943216 -1.44201683 0.35465955 +H 11.81043560 8.56430700 5.69250180 0.13543283 0.01172370 -0.36815073 +H 10.25364160 10.45006840 9.83066800 -0.45590646 -0.02599552 -0.58439133 +H 8.84731320 9.74986300 9.33370800 -0.41378614 -0.59399080 0.42483095 +N 9.41773080 10.57141660 9.21860540 0.65718253 0.57785622 -0.89787434 +O 11.43615460 9.99805940 11.97598300 -0.90528245 2.47149079 -1.29821493 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=1.0 energy=-131.77483121 stress="0.0010017928792385984 -6.981933111977663e-05 -5.072403937552202e-05 -6.981933111977663e-05 0.00028382015696430766 -0.00012945786831943266 -5.072403937552202e-05 -0.00012945786831943266 -0.00020467976859895522" free_energy=-131.77483121 pbc="T T T" +C 9.15489160 9.54364400 12.01672520 -0.20831582 0.42343036 0.79358651 +C 10.40549860 10.46278780 12.11926960 -1.19105487 0.22993044 -3.97265559 +C 7.80431240 10.31720680 12.24005260 1.22888692 -1.24522488 0.72575783 +C 10.02793440 9.37722800 7.40384820 1.14535265 -0.58782111 3.33264104 +C 10.30366300 10.52840500 8.44670940 0.42228704 0.31807024 -1.19104728 +C 8.70346540 8.67284060 7.69165440 1.80422339 0.64218544 2.96422598 +H 9.15181220 8.99567460 11.05923200 0.00138548 0.27724832 -0.03904864 +H 9.21846180 8.76289960 12.78946500 0.10815608 -0.14387055 0.15964528 +H 10.23994860 11.30911280 11.34582580 0.32819309 -0.93488644 0.97508629 +H 10.48509000 10.93844500 13.04511160 0.25932354 0.70304091 2.05598207 +H 7.67660140 11.00445320 11.45097360 -0.42155187 0.99022635 -1.29084206 +H 6.96066900 9.61527200 12.28367120 -0.01494819 0.06639908 -0.06179103 +H 7.81531400 10.90881720 13.16475800 0.07873467 -0.11348072 0.18819110 +H 11.70943140 9.08138000 12.35150280 0.36922101 0.43246338 -0.73307477 +H 10.06837700 9.75760100 6.43969260 -0.07339890 1.04209995 -2.20085321 +H 10.94661820 8.71274380 7.49183400 -0.99195076 0.11260846 -0.08733541 +H 10.29742780 10.14409460 9.48648360 -0.11950720 0.08886007 -0.45002662 +H 9.48337460 11.28810220 8.30642560 0.46091032 -0.36789592 0.37933198 +H 8.76515840 8.16023160 8.71698980 -0.21287753 0.70890479 -0.98769508 +H 7.88418580 9.36562220 7.69238540 -0.72497317 0.48159754 -0.02130788 +H 8.56396480 7.91233460 7.02463480 -0.74956811 -2.17918105 -2.10758474 +H 11.77387460 11.43069720 7.29906720 0.19725567 0.43064864 -2.03805355 +H 12.42968200 10.67692860 8.57926180 -1.00434825 0.38763811 -0.20288717 +N 11.60752920 11.23734320 8.24420880 -0.15772322 -1.07525290 2.53856467 +O 11.63161420 9.82314280 11.69363940 -0.53371197 -0.68773853 1.27119027 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=1.0 energy=-131.78307469 stress="3.9093130674148455e-06 -9.683797528048415e-05 -1.8998049032073357e-05 -9.683797528048415e-05 0.00010202475050371176 -2.9254889499383717e-06 -1.8998049032073357e-05 -2.9254889499383717e-06 4.457355017722151e-05" free_energy=-131.78307469 pbc="T T T" +C 9.18316020 9.47742800 12.24608920 -1.15061914 -0.45139333 1.94780690 +C 10.33588920 10.33748880 12.63416920 0.36133492 1.77377174 -1.70157912 +C 7.82080420 10.21429720 12.42268580 1.18765032 -3.43559848 4.43252768 +C 10.81775340 10.45914680 8.01444840 -1.23194444 -0.13220779 1.26818938 +C 9.74424000 9.53616740 7.49132620 -0.90488428 0.46251595 -1.99328154 +C 10.25117640 11.51745180 8.94418380 -1.79000664 0.14147216 0.52153636 +H 9.29617240 9.20160280 11.23633440 0.24873578 -0.63777580 -1.62086890 +H 9.22521480 8.53758900 12.88861140 -0.24472325 0.67043114 -0.65590524 +H 10.29043000 11.31614120 12.02997040 -0.00728010 -0.98022981 0.62300727 +H 10.29649640 10.66321920 13.66139660 0.04236693 -0.02096415 1.00525734 +H 7.80907780 11.05287720 11.87171360 -0.31384081 3.26408760 -2.14071167 +H 6.99585260 9.53390600 12.21699160 -0.28859417 0.02634953 -0.21257166 +H 7.76137400 10.47435660 13.56403220 -0.19424368 -0.11451694 -1.77427317 +H 11.76685720 8.96862020 12.71033600 -0.02908756 -0.65188660 0.46540302 +H 11.49044080 9.86682160 8.59134240 1.12785696 -0.61990762 0.52835632 +H 11.33385440 10.91515940 7.21158440 0.80064281 0.53352327 -1.19610224 +H 8.97811540 10.19447800 6.97728500 0.31960788 -0.55521598 0.39112501 +H 9.19468300 8.96587200 8.22514020 -0.15457558 -0.01837396 0.95112456 +H 9.54038180 12.23586100 8.43337040 0.56820988 -0.59638571 0.25823716 +H 9.65046800 11.03132260 9.77575460 0.40406151 0.33039942 -0.74717048 +H 10.99075100 12.11084360 9.46375040 0.60451880 0.30651386 0.07359092 +H 10.93341180 8.00210520 6.80983620 0.48105328 -0.46351861 0.36792717 +H 10.52317080 9.04961400 5.65091620 -0.34470847 -0.46231693 0.52003666 +N 10.14038420 8.53191120 6.47724240 0.11448495 1.09222082 -0.94324945 +O 11.59473020 9.79620640 12.25857680 0.39398410 0.53900624 -0.36841231 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=1.0 energy=-131.669965 stress="-7.214934889156012e-06 -0.00019403594208282186 -6.690517675041087e-05 -0.00019403594208282186 1.0693733623103934e-05 0.00013914942778823003 -6.690517675041087e-05 0.00013914942778823003 3.653909265681878e-05" free_energy=-131.669965 pbc="T T T" +C 8.98533840 9.66541540 12.20074280 -0.98499276 -1.18143091 2.68430498 +C 10.17233600 10.52363160 12.13694320 2.57623570 2.55657721 0.16335932 +C 7.66265300 10.42736540 12.48621480 2.26662954 2.06143239 0.36055640 +C 9.96067340 9.16207120 7.67748080 -0.19537631 0.72629074 3.52619485 +C 10.65351460 10.48725300 8.00079320 2.93064241 -0.42000959 0.23466917 +C 10.40104400 8.01319660 8.60915140 -0.11075497 0.92362228 -0.82263754 +H 8.93452320 9.11620420 11.28614740 -0.27899080 -0.74055639 -0.85392889 +H 9.17728520 8.90759480 13.07613980 -0.41009774 0.85177125 -1.36128608 +H 10.13941820 11.31407740 11.34332020 -0.31988471 -0.53296485 0.12933111 +H 10.36561160 11.16202320 13.07339040 -0.51826529 -0.83518715 -0.62402812 +H 7.46796280 11.11767760 11.66249020 -0.06515632 0.20527169 -0.33231685 +H 6.79700940 9.86368900 12.60854760 -1.50414326 -1.58234460 0.23049069 +H 7.74133500 11.10417740 13.39575220 0.12073227 -0.71320066 -0.65665017 +H 11.57243300 9.25891400 12.56104680 0.53327572 -1.46264730 1.60520898 +H 8.90783400 9.36238360 7.86724600 -0.67181463 -0.09763602 -0.28927367 +H 10.11425720 8.92503700 6.69006680 0.28953257 -0.67717634 -2.71658930 +H 11.82912000 10.36729200 7.96632660 -1.75719739 -0.10322462 -0.02295279 +H 10.52009520 10.80610420 9.04650000 -0.37124540 -0.18920706 0.08218018 +H 11.41579140 7.76610580 8.34609600 0.91853637 -0.14543251 0.25898795 +H 10.31145600 8.29713220 9.65596740 0.15844405 -0.01505538 0.28894008 +H 9.83806780 7.12249420 8.41070260 -0.68584637 -0.73260034 -0.01812897 +H 9.42119700 11.82286600 7.16303440 -2.70724943 0.70524773 -0.14338751 +H 10.66088180 11.42803560 6.18238540 -0.15852354 0.03619616 0.02665091 +N 10.36114620 11.60018320 7.14429740 2.39261251 -0.01786697 -0.40397468 +O 11.44224780 9.83272380 11.83397700 -1.44710222 1.38013125 -1.34572007 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2,4-trimethylbenzene perturbation=1.0 energy=-205.65412907 stress="0.0002698054099579581 -1.2035002726710616e-06 -6.684751144759683e-05 -1.2035002726710616e-06 0.00034331553891065245 -9.392722253359198e-07 -6.684751144759683e-05 -9.392722253359198e-07 0.0008698540547321911" free_energy=-205.65412907 pbc="T T T" +C 9.41378700 12.00930260 8.04795320 1.10539140 -0.39812432 -1.09107862 +C 10.59094560 11.08182760 7.58932100 -0.54789234 0.15862399 1.02376220 +C 8.12131020 11.58466260 7.43386860 -1.87815239 -0.50211166 -0.06719207 +C 11.90327280 11.44069640 8.25105340 0.28803245 2.69467057 0.61824622 +C 9.15564760 8.41669180 10.90217280 -0.70788575 2.28908311 0.31192570 +C 9.18171600 9.78439280 11.41669420 0.30128119 -1.89817074 -1.16546834 +C 11.46875380 8.03400300 11.74949640 -1.40427057 2.93950769 0.76238520 +C 10.28869820 7.66744980 11.08497240 0.99879992 -2.47369196 -0.35325192 +C 10.38800420 10.22905920 11.98538520 -1.43792152 -1.05151555 -0.31356179 +C 11.46405620 9.41096020 12.21917900 1.61439105 -2.03821559 -0.20075270 +C 7.93248000 7.90381460 10.13511060 1.04189665 0.40634322 1.98261786 +C 7.98270480 10.66744140 11.24347440 0.39216549 0.41726693 0.46622529 +C 12.59044120 7.12191140 11.99355940 1.99569970 0.65339811 -2.33010445 +H 9.40754500 12.01224360 9.14413540 -0.24521021 -0.10699858 0.29999859 +H 10.36258660 10.04848860 7.91384500 -0.27609244 0.05353145 -0.37753950 +H 10.67522040 11.14952200 6.49903640 -0.07077406 -0.14861317 -0.15901095 +H 8.09418600 11.54652980 6.31324740 0.44039930 0.28176611 0.63390377 +H 7.89062400 10.54904860 7.75119760 -0.20455183 0.12475724 0.07598826 +H 7.25222560 12.24876720 7.75283380 0.77492507 -0.61328017 -0.20794419 +H 11.87535120 11.35345420 9.37882860 -0.19526815 0.14138373 -0.84662386 +H 12.17543800 12.56471900 7.98186540 -0.33207835 -2.02649483 0.57913427 +H 12.71164500 10.80769180 7.93373620 0.62442856 -0.43566972 -0.40851749 +H 9.09485260 13.95697200 7.88700200 -0.36025440 0.18177210 0.19867483 +H 10.29007260 6.61565960 10.69104840 -0.16041163 0.62762134 0.17867628 +H 10.37949740 11.20772520 12.34719060 0.23485676 1.85035911 0.63963853 +H 12.36355080 9.79245500 12.76115000 -0.59568521 -0.18477930 -0.36886532 +H 8.02542180 6.84728800 10.00046520 0.14391271 -0.94933677 -0.51390366 +H 7.05493000 8.03533760 10.77670000 -0.35726682 0.29337585 -0.22996858 +H 7.86352280 8.44013760 9.21150560 -0.42915989 0.32150153 -0.87035346 +H 7.62499960 10.70575000 10.20285840 -0.23555027 -0.27253661 0.15939441 +H 7.18025240 10.37945860 11.95755960 0.02873547 0.09166694 -0.46151663 +H 8.28947800 11.69537340 11.48341640 -0.17920588 0.14187721 0.13745450 +H 12.31639340 6.13388100 12.24784820 -0.56589759 -1.40518215 0.23836475 +H 13.25100440 7.05573840 11.01843640 -0.97168566 -0.06120574 1.45858333 +H 13.27170320 7.47669500 12.75420860 0.27525952 0.33753621 0.47180868 +O 9.72905200 13.30773120 7.56251460 0.89503973 0.55988441 -0.27112913 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2,4-trimethylbenzene perturbation=1.0 energy=-205.38600293 stress="0.0006251034168130087 -0.00017236374967330944 -0.00014467463636079042 -0.00017236374967330944 -0.0003640837548289358 -0.00017434477346231915 -0.00014467463636079042 -0.00017434477346231915 0.0001663062527194755" free_energy=-205.38600293 pbc="T T T" +C 9.14275960 12.14375660 8.40835520 -0.49928602 1.37264257 0.14826250 +C 10.29288000 11.58193340 7.67277580 2.56345549 -0.86390442 -0.22249944 +C 7.90710580 11.33363360 8.27694400 -1.43820241 1.10814042 -0.95433207 +C 11.65950880 12.38509940 7.89984480 -0.87020540 -1.31942699 -1.44170356 +C 10.65383340 7.72788320 10.67543420 -2.43961144 0.54351200 2.09012471 +C 11.20911920 9.00792780 10.56658820 2.62270030 0.01328492 -1.95912529 +C 9.05004900 8.79101280 12.30899080 -1.25682367 -5.33468072 -0.89763480 +C 9.51468060 7.61440020 11.55715280 1.23217513 2.16487765 0.15007266 +C 10.73417580 10.11715180 11.23893800 -0.64522524 -1.80559987 -0.20988552 +C 9.63885860 9.95204120 12.07513160 0.70546632 4.15651989 0.77177573 +C 11.15457280 6.56215020 9.94206380 -0.21897886 -2.91064856 1.71875209 +C 12.48307540 9.15708400 9.62720620 -1.63444340 -1.83872196 0.00381858 +C 7.89861760 8.57749080 13.27095120 -0.20099446 1.63957175 -0.89541520 +H 9.36894840 12.23122840 9.46545740 0.45571037 0.00977298 0.75145829 +H 10.42555300 10.51503440 8.04454040 -0.01651454 0.87554177 -0.49564269 +H 10.13110260 11.55998800 6.57067260 -0.28974582 -0.11057291 0.43977930 +H 7.64579180 11.27577380 7.22620620 -0.00640933 -0.39656842 -0.67151008 +H 7.97056420 10.37841520 8.69837880 0.39376299 -1.85728106 0.66203652 +H 6.99528460 11.77132320 8.70839700 0.16598588 0.41723296 0.41686042 +H 11.89188640 12.42323260 8.94165040 0.19885983 0.29750511 1.03495337 +H 11.56573400 13.37583200 7.45628560 -0.04607196 0.33356241 0.17419175 +H 12.52238100 11.88753160 7.38694280 -0.57251212 0.08557798 0.22723183 +H 8.19933640 13.86797620 8.32008200 -1.52587650 0.74429428 0.89049597 +H 9.04419860 6.65957520 11.75201800 -0.14169469 -0.35131004 -0.10031586 +H 11.18546400 11.04075400 11.03743040 0.58953208 1.53260335 -0.01170171 +H 9.27937620 10.85494280 12.62857860 0.12118610 -0.47499817 -0.32873350 +H 10.56474400 5.60674160 10.30499180 0.83344487 1.54043783 -0.69982991 +H 10.96763400 6.64533160 8.88855540 0.34550870 -0.00016932 -0.95129142 +H 12.21810860 6.29606920 10.21771220 -0.62846100 0.44917152 -0.67104138 +H 13.29408920 8.46313280 9.94801160 -0.27108360 0.39464528 -0.03854203 +H 12.24203420 8.86829340 8.55874760 0.06105312 0.11429996 0.83347042 +H 12.83012280 10.15585540 9.58044420 0.52230103 1.27378677 0.18511905 +H 7.29623100 7.71334380 13.06402180 -0.27332602 -0.77867940 -0.42066437 +H 8.27871440 8.45343160 14.26437980 0.20988309 0.13093255 1.05337940 +H 7.19876340 9.45600660 13.21241280 0.48347659 -0.46175910 0.35786192 +O 8.94336380 13.48737060 7.89365900 1.47096459 -0.69359297 -0.93977568 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2,4-trimethylbenzene perturbation=1.0 energy=-205.52859583 stress="0.00015688739102589708 6.735598847155516e-05 -0.00014991612465301552 6.735598847155516e-05 0.00023805326144976291 0.00010563759812915628 -0.00014991612465301552 0.00010563759812915628 -0.00016956046947205587" free_energy=-205.52859583 pbc="T T T" +C 9.30473960 12.26567440 8.01592120 0.31359496 1.52543820 0.56556936 +C 10.40189280 11.36526300 7.46759380 -1.53432591 -1.33043413 1.15078959 +C 7.91684080 11.88756540 7.63605260 -2.44871431 -0.78174251 1.67627089 +C 11.78354380 11.68802400 7.99606060 -1.00604837 -1.96292731 1.55885902 +C 10.34261080 9.58240160 11.69376780 1.69732783 1.66420144 1.99875993 +C 10.92985220 8.58117360 12.51726420 -0.51945094 -0.43600294 -1.33342176 +C 9.32498180 7.92744120 10.28552280 -2.74086431 2.73710796 -2.87281586 +C 9.55911840 9.28357220 10.64620360 -0.83529509 -1.03046608 -1.96497543 +C 10.67183280 7.27428380 12.15062900 -0.82230146 0.38021303 -0.79741784 +C 9.83734380 6.97925100 11.05355560 0.88322020 -3.26988111 1.24709358 +C 10.65293220 11.03283600 12.00871240 0.43592427 -0.63723118 1.20469401 +C 11.81319600 8.88291340 13.64572360 0.56058086 -1.36489758 0.75619290 +C 8.41947180 7.65849460 9.00688200 0.65148465 -0.43255766 2.01402725 +H 9.38153640 12.29242360 9.13031800 0.03062346 0.00784590 -0.22946036 +H 10.04082880 10.28043180 7.68038680 0.80589967 1.33571410 -0.03867874 +H 10.28647440 11.44761180 6.41077820 0.40370000 0.13696042 -1.37582412 +H 7.73090100 11.86149960 6.57397280 0.13156689 -0.03291972 -0.74839536 +H 7.66878380 10.85135280 8.06295020 0.21367277 1.00787275 -0.51778854 +H 7.08169640 12.58341720 8.08143620 1.50598392 -0.89848910 -0.55969855 +H 11.83093660 11.49825160 9.12590520 0.03794429 0.37998032 -1.27382441 +H 12.05022400 12.66387640 7.74650440 0.44942950 2.05346505 -0.17586287 +H 12.48945600 11.04310080 7.51463420 0.79739402 -0.68833697 -0.24617925 +H 8.94918700 14.26978900 7.95550940 0.52370542 -0.75167507 -0.36343745 +H 9.18906680 10.08279700 9.99368780 -0.10315634 -0.07969720 0.17011395 +H 11.08783180 6.46147560 12.68332380 0.53518630 -0.91586670 0.79994430 +H 9.59214880 5.91266900 10.81002140 0.36360629 0.66100605 0.26220574 +H 10.13659360 11.71539000 11.38016200 -0.55626321 0.74360873 -0.85050091 +H 10.38368780 11.28187740 13.04425100 -0.39890216 -0.04219704 0.19975341 +H 11.71928800 11.29882540 12.03229460 0.23205587 -0.25268894 -0.48121234 +H 12.70788320 9.41665040 13.34902300 0.52652516 0.31305737 -0.18454580 +H 11.29252700 9.50690120 14.35418540 -0.19895454 0.35881294 0.77569630 +H 12.13497220 7.90316160 14.12964340 -0.28255486 1.12353587 -0.24260331 +H 7.61265620 8.38414320 8.89947080 -0.06353776 0.30781371 0.09295737 +H 9.05037900 7.69992220 8.14063860 0.45860835 0.07323852 -0.86039570 +H 7.95330100 6.65733660 9.03867940 0.17058998 0.09847516 0.08787884 +O 9.56869540 13.63318100 7.50831880 -0.21825541 -0.00033623 0.55623215 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2,4-trimethylbenzene perturbation=1.0 energy=-205.57824684 stress="0.00043318982501033387 0.00011547204446637249 -0.0004629476178660265 0.00011547204446637249 0.0008166851725414967 4.825735127840907e-05 -0.0004629476178660265 4.825735127840907e-05 0.00035928442128469736" free_energy=-205.57824684 pbc="T T T" +C 9.21668360 12.21737680 8.51620540 2.14471251 -1.32480263 -1.27494175 +C 10.37071800 11.48165360 7.73287400 -1.45216962 -0.52013875 -0.56943638 +C 7.87476180 11.60209480 8.22485840 -1.18715160 -0.01169999 -0.06125732 +C 11.75163460 11.96696140 8.05862940 1.00726957 -0.56130886 -0.91542125 +C 11.20415780 8.91167300 11.02084460 0.45586040 -0.75164151 1.72357119 +C 10.64873540 8.94786200 12.34583860 0.33877752 0.47491213 -1.03320378 +C 9.00974380 8.14158640 10.15975120 0.32900525 -0.43875880 1.42046300 +C 10.38941060 8.43991400 10.01016280 -0.68450791 -0.03359508 -2.28331414 +C 9.29085100 8.61336820 12.47150260 0.60764290 0.66723081 3.52369722 +C 8.46614960 8.19402720 11.49266040 0.36907642 -0.05819260 -3.41776777 +C 12.68403440 9.16524480 10.77746480 -1.74102051 2.45809057 -1.40089096 +C 11.48403680 9.40284380 13.53383840 1.63876269 0.96333416 -4.46017759 +C 8.18187940 7.62259640 9.03459420 0.46429129 -0.66324861 -0.72486051 +H 9.44924360 12.03485420 9.56574760 0.05689191 0.41816630 0.70954661 +H 10.26753400 10.37935500 7.93261960 0.07755062 0.67499603 -0.06388356 +H 10.14202660 11.62092760 6.64792000 0.09585031 -0.05617045 0.33353839 +H 7.64050040 11.64019800 7.12812320 -0.02957173 0.19222652 0.66386605 +H 7.76353380 10.51976300 8.53537940 0.40668851 0.92803946 -0.05467444 +H 7.12722720 12.19194560 8.83120360 0.09830372 -0.50683603 -0.68659307 +H 11.94001480 11.75166460 9.09947960 0.40262167 0.10347827 0.71292007 +H 11.85884940 13.03037800 7.85358820 -0.01276587 0.36437580 0.14410392 +H 12.56774000 11.45426160 7.44803600 -0.89102720 0.31353370 0.57346830 +H 8.66031540 14.05920600 8.66160800 0.62524996 0.04999998 -0.58821904 +H 10.83446180 8.35270840 8.95247900 -0.57301073 0.06851860 1.36807260 +H 8.86506920 8.69144380 13.51199440 0.32907464 -0.08794197 -0.73670469 +H 7.42235860 7.95281980 11.61724220 -0.37765619 -0.08234655 0.33302515 +H 12.83928760 9.13575080 9.66331820 0.39229323 -0.26580993 0.91557697 +H 12.91553420 10.22402780 11.09284500 -0.09633187 -0.53795311 -0.27254712 +H 13.33074680 8.58078320 11.36692260 0.98058770 -1.29647029 0.56799720 +H 12.38245000 8.80932600 13.59667220 0.57822007 -0.52000403 0.22160493 +H 11.85774040 10.45130460 13.37504240 -0.33968339 -0.49160583 0.13059982 +H 10.95753220 9.35131120 14.37584400 -2.20905788 -0.19639990 3.79965199 +H 8.43791140 8.11469700 8.09269980 0.24893451 0.03932987 -0.29486399 +H 8.29491420 6.51582180 8.85683340 0.04850144 0.66043017 0.22288328 +H 7.12777880 7.80833480 9.15454060 -0.75914579 0.08895861 0.38018842 +O 9.35995160 13.60194000 8.12484380 -1.34306654 -0.06069605 1.09398227 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2,4-trimethylbenzene perturbation=1.0 energy=-205.14173351 stress="0.00015643951905555106 0.00024313665231582942 3.128288688607483e-05 0.00024313665231582942 5.852992659022578e-05 0.00019151672544490546 3.128288688607483e-05 0.00019151672544490546 0.0004462528604636596" free_energy=-205.14173351 pbc="T T T" +C 9.27294240 11.83764680 8.56745860 3.50733115 1.33889323 3.20799436 +C 10.43209760 11.03802940 7.94777080 0.26277743 0.92727646 1.53741913 +C 8.00350720 11.27568900 8.28650120 -3.12402749 -0.33400694 -2.27903025 +C 11.80963040 11.55581800 8.44706220 1.25540971 -0.26447974 -1.63699867 +C 10.65393500 9.38860880 11.72917100 0.21556487 2.60355478 3.19385427 +C 9.22766140 9.38485220 11.85501940 1.24647357 0.30792532 -0.08117653 +C 10.61004000 7.92949020 9.85723600 -0.25473707 -1.08304995 -0.44851398 +C 11.36353920 8.68988660 10.80550420 -1.95298358 -0.94025275 -1.37697878 +C 8.54880900 8.64042580 10.94331680 -0.62327600 -2.41360682 -2.65676092 +C 9.18456480 7.84272840 9.90224600 2.27621346 2.45793880 2.53738423 +C 11.45182860 10.32235260 12.76516220 1.85564160 -4.37016008 -2.28675585 +C 8.48688340 10.18801680 12.87805220 0.19758352 -0.45054583 -0.26474984 +C 11.34255540 7.11587360 8.79809140 -0.52303960 1.74071459 -0.33141703 +H 9.40935620 11.78342800 9.76687820 0.00190702 0.16127663 -1.99199494 +H 10.26542500 9.98173520 8.23836300 0.22777254 0.24123381 -0.10199658 +H 10.32269900 11.12973840 6.88174580 0.13936458 -0.00443805 -0.92950951 +H 7.84101780 11.24278080 7.16801980 -0.05523678 -0.03154691 0.64250485 +H 7.86065000 10.26937780 8.65687760 0.21467216 -0.54025557 0.27797306 +H 7.17913400 11.86640120 8.69979420 -0.23279595 0.17831537 0.10378279 +H 11.96046260 11.44663840 9.51632300 -0.27480851 -0.03441238 0.51166409 +H 12.06857180 12.62550200 8.16996120 -0.68159082 -0.90216577 0.20330302 +H 12.65994240 10.94617920 7.97709280 -0.92704330 0.49730179 0.40883983 +H 8.69423460 13.68994940 8.50896740 -3.37249929 2.06015841 1.44429416 +H 12.42923100 8.78243760 10.75545380 0.68981182 -0.11459007 -0.13957020 +H 7.46435320 8.55731800 10.92825840 -0.31994300 0.29487537 0.35192414 +H 8.67626200 7.27766180 9.15841780 -0.69024830 -0.46061100 -0.47397740 +H 12.57502020 10.17789380 12.51328380 -1.48865258 0.32626485 0.56323642 +H 11.21911400 11.30474240 12.65118560 -0.85270068 3.17731148 -0.37457430 +H 11.27783220 10.00497280 13.77229140 -0.13995816 -0.25353579 0.92761273 +H 8.77305600 9.93088780 13.88325520 0.17602698 -0.43866721 0.81528474 +H 8.68178560 11.24299040 12.82882260 0.16515782 0.94814395 -0.35315401 +H 7.42241000 10.02525540 12.76843980 -0.51576051 -0.01753956 0.01979961 +H 12.24599020 7.63659980 8.49828180 0.49054752 0.38459752 -0.17321958 +H 11.68670400 6.17592080 9.14560760 0.08219580 -1.41455489 0.45904774 +H 10.73731940 7.03426860 7.88236900 -0.03003385 -0.34231566 0.12377146 +O 9.42854420 13.26661700 8.18762360 3.05488390 -3.23504739 -1.42931227 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2,4-trimethylbenzene perturbation=1.0 energy=-205.4436921 stress="0.0005968648384861016 -0.0002766032872073226 -0.00042517169527780447 -0.0002766032872073226 0.000464631689375354 0.0004232626048814706 -0.00042517169527780447 0.0004232626048814706 0.00013023472399429487" free_energy=-205.4436921 pbc="T T T" +C 9.28055640 12.14931700 7.98091260 -0.29645999 0.65820325 -1.78207509 +C 10.47016400 11.37578540 7.37577200 -1.86858262 -0.51258978 0.95565647 +C 7.91886260 11.63176960 7.41483280 -0.30351996 4.66712885 1.11259579 +C 11.72540160 11.74073620 8.04156760 2.96893941 -0.62082663 -1.10098999 +C 10.07554240 9.61717200 11.78939120 -0.05819671 1.88944886 1.14793579 +C 10.59739280 8.73218220 12.73215160 -0.00567058 -2.44568741 -1.74872730 +C 9.83269060 7.89414640 10.07173540 0.55875994 0.66950680 0.12691872 +C 9.73881040 9.22537640 10.53139420 -1.19614474 -0.42646828 -3.00724999 +C 10.76763060 7.37369120 12.24565360 -0.19010132 1.43817677 2.07292756 +C 10.36210380 7.00107360 10.96955300 0.87488014 -2.78288702 0.88842583 +C 9.87165780 11.06133300 12.16810220 -0.93467541 1.19492230 0.53127683 +C 10.93600660 9.12081900 14.10024400 1.62102112 0.88674864 0.89930920 +C 9.53403940 7.47804240 8.67579360 -1.05827153 1.61570107 -0.28773120 +H 9.26938960 12.13967180 9.08163100 0.10547367 -0.38739959 0.10010597 +H 10.19329900 10.31859200 7.48906520 0.31936129 -0.30548202 0.13514685 +H 10.51774560 11.52796640 6.31277980 -0.13594824 0.42399046 -0.84399030 +H 7.88409540 11.68475080 6.33147780 0.03021240 -0.04293074 -0.35469728 +H 7.75993740 10.69298460 7.78318480 -0.69454697 -2.91575048 0.88040870 +H 7.05975440 12.34836340 7.86053940 1.51698213 -1.47538882 -0.98415892 +H 11.75025360 11.50264640 9.08695720 -0.06573184 -0.24622281 0.91527854 +H 11.93939580 12.80066480 7.92457360 -0.01839253 0.41999863 0.03099878 +H 12.63854360 11.20531140 7.55449800 -1.23541420 0.61994914 0.72392295 +H 8.75684780 14.05788440 7.95585060 0.65842576 -0.25096757 -0.36492876 +H 9.30929780 9.94280660 9.76212660 0.49996864 -0.45498970 1.11042636 +H 11.13122780 6.65893720 13.03034860 -0.16774593 0.22121465 -0.94397205 +H 10.49731060 5.88243880 10.74008340 -0.27599389 1.52034542 -0.06261331 +H 9.43302260 11.71155200 11.35801620 0.27331339 -0.72929315 0.43506660 +H 9.21105120 11.22352040 13.08051900 0.34444221 -0.45039896 -0.80265844 +H 10.78998060 11.57324340 12.47979360 0.41663740 -0.10011064 -0.08820105 +H 11.73418200 9.95890320 14.12313180 -0.82427147 -1.14907748 0.03755532 +H 10.11756720 9.51832260 14.68416740 -0.77469158 0.42673011 0.06746630 +H 11.26864720 8.26320220 14.70410800 0.37168644 0.02543815 -0.16908955 +H 8.68276060 8.09438020 8.29882280 0.29037525 -0.25080817 -0.03526686 +H 10.35585160 7.65097840 7.98450120 0.46207827 0.06534039 -0.15900282 +H 9.23282160 6.46097480 8.59217060 -0.22451504 -1.19642007 0.03210032 +O 9.51899380 13.54386860 7.58289660 -0.98368290 0.00085584 0.53183001 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2,4-trimethylbenzene perturbation=1.0 energy=-205.43696976 stress="-0.0001661824086953997 -0.0004633821517313705 0.00010498436802555047 -0.0004633821517313705 -0.0003550153039407027 -0.0003520126262474046 0.00010498436802555047 -0.0003520126262474046 0.00026457395801240746" free_energy=-205.43696976 pbc="T T T" +C 9.39043060 11.76324780 8.46105280 -1.79594654 1.15662610 0.55316021 +C 10.50694440 10.95259160 7.86990720 1.04648271 1.12085005 2.08222582 +C 7.99536260 11.24066840 8.09303880 1.38406151 -2.59426703 1.22347279 +C 11.87171200 11.54579560 8.34885900 0.39467361 -1.76340838 -1.33875139 +C 9.85219260 9.77816880 11.72473720 2.25620510 0.10749486 -0.99659585 +C 8.85557380 9.00628360 11.20316660 -3.47368451 -0.83248507 1.11314205 +C 11.48194740 8.31730340 10.64483340 2.60112317 -1.85590614 -0.60579744 +C 11.18573140 9.39052340 11.37538040 -0.97986820 3.59933276 2.29841919 +C 9.14968500 7.81717120 10.54356780 0.08386520 0.39078262 -0.48017562 +C 10.46078020 7.50723620 10.25775920 -0.88884145 -3.15762654 -2.25014712 +C 9.61573840 11.02400620 12.46991040 -3.79390441 0.56157696 -0.74462574 +C 7.34598100 9.33572160 11.52998220 1.62512207 0.68954143 -1.33905660 +C 12.92915780 7.91029140 10.39929940 -0.52514453 -0.56910810 1.45947565 +H 9.48915560 11.87205960 9.59514240 0.02333205 -0.64996574 -0.89765694 +H 10.37191200 9.97152840 8.29455980 0.13378009 -0.89748004 0.09864364 +H 10.46499380 10.89851740 6.80402540 -0.17410607 0.05583435 -1.04731023 +H 7.89318060 11.09064240 7.03581340 -0.11365568 0.27540758 -0.93205329 +H 7.91270580 10.19450360 8.52885440 -0.11314047 0.75618175 -0.23700470 +H 7.19860440 11.80361340 8.51116060 -0.91283293 0.86808229 0.37330630 +H 11.99277500 11.57007460 9.43442780 -0.06991003 -0.20273623 0.14110589 +H 12.02917100 12.52994640 7.96066320 -0.12381010 1.02612108 -0.25821743 +H 12.69291820 10.93399980 7.86229060 -0.47182549 0.34012546 0.75325130 +H 8.75482920 13.65964160 8.20695000 -1.23600871 0.47932103 0.61978372 +H 11.95747880 10.09290880 11.74964400 0.01610635 -0.47260472 -0.22288457 +H 8.36198160 7.19946420 10.14245440 -0.41774990 -0.27395516 -0.00095894 +H 10.64606580 6.55344700 9.59964000 -0.09665325 1.62005576 1.25927125 +H 10.46288060 11.58052860 12.67435940 2.08018001 1.10105693 0.51053897 +H 8.87955540 11.75899860 11.88660740 1.24933082 -1.32600177 0.92227914 +H 9.07246580 10.80673900 13.41112480 0.14187805 0.16797945 -0.03364842 +H 7.13943160 9.38883140 12.59072160 0.05920788 0.11574594 0.57900186 +H 7.14139460 10.33717940 11.06720120 -0.18497259 -0.49883042 0.38774440 +H 6.66854320 8.60734760 11.09134640 -0.11776530 -0.25042391 -0.23306896 +H 13.50632060 8.77649980 10.17132860 0.75897676 0.87500516 -0.37411000 +H 13.38259020 7.46448000 11.34745400 -0.48629536 0.32445353 -0.93637070 +H 13.00973540 7.18307900 9.59941320 0.08420226 -0.29312023 -0.31291302 +O 9.46940060 13.09776120 7.95113060 2.03758789 0.00634442 -1.13347524 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=1.0 energy=-133.05870037 stress="-2.6112458175247894e-05 -0.0004047706985489424 -0.00023786006801778946 -0.0004047706985489424 5.30867813796525e-05 -1.5177789816866612e-06 -0.00023786006801778946 -1.5177789816866612e-06 1.4359989842138635e-05" free_energy=-133.05870037 pbc="T T T" +C 8.96083400 8.87902580 12.00989840 1.51913429 -0.04045065 -1.92345841 +C 10.14960500 8.03935040 11.39970440 -2.58753603 1.04642245 -2.13349331 +C 7.62730940 8.47645680 11.51105220 -0.86574761 -1.02278298 0.66713303 +C 11.47897300 8.45232700 11.79952300 1.21604680 2.66804267 1.31610405 +C 10.85681160 10.68984580 8.59708180 -1.38209035 1.37563764 2.36720800 +C 10.66254160 10.82909780 7.14793080 -1.05511795 1.87304652 -0.49727879 +H 9.04796860 8.76947160 13.05613700 -0.03858691 -0.02809544 1.87341382 +H 9.97502960 7.01431520 11.59966860 -0.34402066 -1.47310989 0.51700906 +H 10.02939080 8.10918520 10.26402940 0.11844410 0.04320040 0.94829135 +H 7.56428780 8.53794440 10.43641480 -0.05823292 0.33877746 -0.69348805 +H 7.43868580 7.41560820 11.75458720 -0.18320540 0.05533770 0.15013119 +H 6.84539460 9.09284020 11.99494780 -0.01264191 -0.16989711 -0.24349336 +H 11.61355320 8.41184780 12.89530300 -0.08759178 0.01626820 0.06186107 +H 11.68573780 9.53642260 11.51963000 -0.17951027 -0.99996696 0.19292851 +H 12.26231460 7.85837460 11.40822340 0.98523494 -0.86638931 -0.76229755 +H 8.52950020 10.85586120 11.95429920 0.38351948 -0.67166262 -0.12416532 +H 11.55211660 9.95180060 8.87770960 1.13131639 -1.57258850 0.11707251 +H 9.92839540 10.50886220 9.19840080 0.25579611 -0.22526233 -0.73342483 +H 10.22203660 9.95743620 6.69338060 -0.24715615 -0.67029353 -0.21539646 +H 11.62243700 11.03001220 6.67537160 0.50281791 0.11088790 -0.43426114 +H 12.19830540 12.14452460 8.90866780 -0.59252599 -0.10639226 0.30352210 +H 9.95184400 12.63670500 7.45052320 0.45125948 1.15774091 1.10896796 +O 9.20949880 10.22662440 11.60978140 0.11159786 1.08815478 0.13909175 +O 11.29817180 11.92676080 9.26354120 0.69481586 0.15077342 -1.00542340 +O 9.72542600 11.93835240 6.85447480 0.26398073 -2.07739848 -0.99655380 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=1.0 energy=-133.6083113 stress="0.0002842875149261447 0.00010482715065217859 6.123055269088595e-05 0.00010482715065217859 0.0005438977817345018 -0.0003384564491580428 6.123055269088595e-05 -0.0003384564491580428 -1.3679671588926483e-05" free_energy=-133.6083113 pbc="T T T" +C 9.24798180 9.11950600 11.57934860 -0.98024105 0.84153849 -1.50845315 +C 10.25880980 8.08271020 11.20410500 0.45895143 -1.07864073 0.34082725 +C 7.82336040 8.75185160 11.14187200 1.28007189 -0.68136738 0.45114148 +C 11.64260640 8.37199760 11.75308700 0.96032221 0.96761216 -1.11039578 +C 9.84164720 11.88576240 7.82693580 0.40437086 -1.61550683 2.59194380 +C 11.14059080 11.06764040 8.13501140 0.85602955 2.72347667 -1.44350630 +H 9.27324920 9.24181340 12.64164820 -0.00350768 0.36501487 1.11816819 +H 9.95052640 7.08606680 11.63337860 -0.11237334 0.57841417 -0.44043105 +H 10.29319920 7.99458500 10.10701820 0.00311512 -0.14926951 -0.06653119 +H 7.79988920 8.53545240 10.08187060 -0.18306063 0.15890469 -0.63788970 +H 7.47916300 7.85743280 11.64160520 -0.00265871 -0.73522311 0.32368527 +H 7.14106520 9.49709800 11.45212480 -0.93350969 1.26248125 -0.01195230 +H 11.68313140 8.48896600 12.82071740 -0.29713632 -0.04670930 0.94356475 +H 12.03159360 9.35137740 11.34998220 -0.16334681 -0.77082814 0.13455230 +H 12.37500620 7.58698480 11.50058840 -0.10634807 0.07717963 -0.12505756 +H 9.06364320 10.61780840 10.17820980 -0.11806999 -0.12489842 -0.05004245 +H 9.63207580 11.93574720 6.78223940 -0.15738541 0.18203944 -1.12718452 +H 9.89797480 12.87648440 8.31302340 -0.01783913 -0.16756040 -0.27296931 +H 11.90372380 11.55603380 7.44152300 -0.40491152 -0.64294582 0.44919796 +H 11.02631360 10.04435520 7.79252320 -0.17145064 -0.78839415 0.06123583 +H 8.49848620 10.41996840 7.98906340 -0.19534407 -0.65736658 -0.51191751 +H 11.03530980 10.90161920 10.08938140 -0.14832231 -0.08194696 0.17918829 +O 9.57903620 10.44299300 11.00229040 0.23168939 -0.67986590 0.76592374 +O 8.73390180 11.18080500 8.51952540 0.02317075 1.25548620 0.05306350 +O 11.68284800 11.23997460 9.42264500 -0.22221585 -0.19162435 -0.10616154 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=1.0 energy=-133.11240004 stress="0.0005228292493631174 5.983446441262664e-05 -6.750448021516906e-05 5.983446441262664e-05 0.00048666877289138387 -0.00015683734660572576 -6.750448021516906e-05 -0.00015683734660572576 0.00025570604057087985" free_energy=-133.11240004 pbc="T T T" +C 9.02744460 8.96672140 12.01713660 1.49452618 -0.91510406 0.61823238 +C 10.22411180 8.14844520 11.38194980 -2.09441645 -2.35795550 0.08981165 +C 7.66118100 8.40964600 11.65487740 0.95932279 0.87813922 -1.95413736 +C 11.58480980 8.51666280 11.87046520 -0.08838317 0.08610791 -0.55888339 +C 10.86251580 12.21309500 7.52217540 -3.28982486 -2.35988538 -0.47722944 +C 10.50630660 11.70373340 8.97286600 -0.38437269 1.82355378 -2.10300044 +H 9.18077640 8.82552000 13.11309420 -0.17316096 0.39514291 -0.17130109 +H 10.02125020 6.99395320 11.63010360 0.27821117 2.01895405 -0.44659205 +H 10.09493900 8.21055520 10.28244940 0.28516771 0.06314184 0.06671109 +H 7.50762720 8.54223800 10.56090260 0.05339824 -0.04306030 0.10847985 +H 7.52501600 7.36987860 11.83166720 0.03032935 -1.15582057 0.53085504 +H 6.89652120 8.98378580 12.10246740 -1.10356132 0.70615523 0.88150084 +H 11.67569040 8.33141100 12.91650540 0.11108339 -0.14013027 1.18450949 +H 11.75584120 9.55618080 11.69479340 0.20878426 1.19162372 -0.02363318 +H 12.39241800 7.99601780 11.37622700 0.33733697 -0.52378811 -0.37414991 +H 9.11247820 10.49230420 10.80303520 -0.09775937 0.06116054 -0.94220809 +H 11.66442960 12.87811080 7.41837780 1.64747077 1.09580970 0.27561265 +H 9.96074060 12.68313940 7.06206500 0.29431951 0.17085459 0.50449496 +H 10.32947580 12.63877420 9.53462060 -0.41303569 -0.44444989 0.33540519 +H 11.40818480 11.27473220 9.32316100 1.05210108 -1.10335808 0.96047880 +H 11.93676340 10.65247520 6.75192980 -2.29506752 0.95687439 -0.34140112 +H 9.48720300 10.18980200 8.27281660 0.07367801 -0.09666156 -0.19213640 +O 9.18157780 10.36313300 11.75623840 -0.21814738 -0.32234170 1.08189310 +O 10.98890820 11.06452560 6.61010800 2.67820859 -0.75152539 0.78897062 +O 9.35777820 10.83441340 8.99109700 0.65379140 0.76656296 0.15771681 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=1.0 energy=-133.17184146 stress="0.0004943273292831712 -1.8415784887228835e-05 0.00015790154887772534 -1.8415784887228835e-05 0.00034875718615903545 0.00013113748339124435 0.00015790154887772534 0.00013113748339124435 0.000326729290144439" free_energy=-133.17184146 pbc="T T T" +C 9.07014780 8.89589840 11.94744060 -1.65953655 -1.12249092 -0.30319099 +C 10.16519160 8.02690800 11.35086520 -0.50413901 -1.44604889 0.01674176 +C 7.63492420 8.41609620 11.41398860 0.70335123 2.09120571 3.88908477 +C 11.55930280 8.50237160 11.71550620 0.79911673 -2.25234735 0.64341696 +C 10.38163820 11.78683280 8.92320620 1.81653478 -0.96235388 0.40554115 +C 10.86317360 10.49644180 8.25473980 0.36686542 -0.85786726 0.13391326 +H 9.05299060 8.82544500 13.05389940 0.12393481 -0.20492715 0.01568260 +H 9.98764640 6.92831400 11.67846400 0.25873913 1.46359917 -0.27935299 +H 9.99614200 8.00349380 10.24531920 0.26744480 0.10346224 0.37580343 +H 7.56875560 8.54087520 10.39406800 -0.14251814 0.02818473 -2.59882419 +H 7.47213060 7.42334420 11.78047700 -0.27179718 -0.97428239 -0.04484593 +H 6.84412680 9.08446380 11.91581580 0.79821115 -0.75012740 -0.61992058 +H 11.73394920 8.42406040 12.82435200 -0.22607435 0.40322422 -0.64412602 +H 11.73448260 9.48332520 11.34878540 0.27584000 1.18799317 -0.18705718 +H 12.34504800 7.81319620 11.28395940 -0.59407558 0.55462150 0.11948314 +H 8.65629700 10.77701360 11.91326260 -1.77955299 1.44294378 0.86387773 +H 10.86333940 11.81532500 9.93259020 -0.09456940 0.36188861 -0.34710383 +H 9.33742780 11.76374180 9.08970160 -1.46817836 -0.03061127 0.04626513 +H 10.58846940 9.56639780 8.83655660 0.28815250 0.92368235 -0.12486213 +H 12.01772020 10.51041200 8.17622480 -1.17214970 0.05139731 -0.06316202 +H 11.58579240 13.13177060 8.16226320 0.83483445 0.15655880 0.05693749 +H 10.23808200 11.13705160 6.51370560 0.05286493 -0.03367330 0.07383251 +O 9.33076540 10.22849140 11.58441380 1.94785322 -0.54531575 -1.21585051 +O 10.66030380 12.90258200 8.08454940 -0.82470713 0.21631926 -0.09454994 +O 10.22760080 10.28272080 6.99066180 0.20355523 0.19496469 -0.11773362 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=1.0 energy=-133.06826987 stress="0.0005656209360660271 -6.238650514703604e-06 -0.0003462764484248802 -6.238650514703604e-06 0.0003172692906642119 -0.00013956489384319445 -0.0003462764484248802 -0.00013956489384319445 3.7273761971499115e-05" free_energy=-133.06826987 pbc="T T T" +C 9.06556980 9.01759200 11.89302900 1.80452911 1.72469423 0.07321570 +C 10.22820660 8.25674920 11.32631060 -0.78300895 -1.31482176 -2.59712425 +C 7.71777380 8.61270260 11.41436500 -0.37255109 3.80867721 -1.31916270 +C 11.59673720 8.48800800 11.88401400 0.61058141 2.04872512 -1.70733535 +C 10.13785600 12.02041680 8.46731880 0.08518725 -1.75785171 -0.45150805 +C 11.20796160 10.93734060 8.68358520 1.12246529 1.64583406 -2.74139547 +H 9.12965300 8.89652860 12.96612980 -0.10485037 0.20185072 0.97779249 +H 9.94428180 7.18748820 11.46548980 0.23767402 0.09396066 -0.21659946 +H 10.22322660 8.44767160 10.17709280 0.03849407 -0.35388035 1.49248814 +H 7.73204320 8.71774440 10.30404860 -0.35031814 -0.03845648 0.36766249 +H 7.52449920 7.63563820 11.65512420 -0.77258430 -2.67052434 0.80820575 +H 6.93783080 9.33875180 11.85388140 0.73926395 -1.11163973 -0.59620243 +H 11.62464320 8.26386180 12.90815940 0.25166486 -0.19608498 1.86695969 +H 11.91004960 9.56666060 11.68882300 -0.37335096 -0.90833032 0.57099612 +H 12.37650080 7.92110640 11.37025300 -0.05587949 -0.44542140 -0.11797030 +H 8.74315920 11.01193880 11.99927660 0.56629365 -0.36824349 -0.37498790 +H 10.49103440 12.97058800 8.83347500 0.02718213 0.74232253 0.36441717 +H 9.25879420 11.63572080 8.98799460 -0.34902846 0.36684398 0.28943752 +H 11.39984480 10.88219780 9.70671520 0.27059114 -0.59167093 2.07716970 +H 12.20006100 11.28153660 8.18504780 -0.95938920 -0.18669119 0.52033183 +H 10.48877880 12.54120680 6.60945360 -0.71669436 -0.43840115 0.24236192 +H 10.46051060 9.90225800 7.23751020 0.19160774 -0.10370719 0.63431377 +O 9.42719540 10.44386240 11.55809980 -1.42736696 -0.43499074 0.76794188 +O 9.75036660 12.06902120 7.08056500 0.84448553 0.67745908 -0.46670210 +O 10.83939660 9.70028100 8.13270000 -0.52499786 -0.38965182 -0.46430617 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=1.0 energy=-132.95960595 stress="0.0005457284101196143 -3.483310096744111e-05 4.144053104884752e-05 -3.483310096744111e-05 0.000711024106338027 0.0002416553237474379 4.144053104884752e-05 0.0002416553237474379 0.0007244602904144437" free_energy=-132.95960595 pbc="T T T" +C 9.00285880 8.83066920 12.01519980 -0.60957797 -1.54880240 -2.03014702 +C 10.12006380 7.95521940 11.38821520 -1.46656793 -0.27110346 0.02833920 +C 7.59807460 8.32170780 11.46355400 0.78283541 1.34632241 2.43202688 +C 11.46390780 8.42837180 11.78769280 3.14447567 -1.88276174 0.41849663 +C 10.84994660 10.97022560 7.19973060 2.45337843 -1.07103101 1.05465611 +C 10.27201720 10.96786200 8.63600920 0.23451252 -0.19237728 -0.69055763 +H 9.06978120 8.65658680 13.10215280 -0.11389175 0.59408329 0.21491008 +H 9.94200280 6.91337760 11.73825600 0.08816198 0.27583482 -0.00355101 +H 9.95612580 7.89301960 10.28094240 0.28185603 0.29762422 0.45336362 +H 7.56750720 8.45948440 10.40978200 -0.14995907 0.17482603 -1.13299196 +H 7.37213260 7.30187880 11.74450980 0.10388364 -0.64345881 0.05768030 +H 6.84036620 8.94651680 11.99111580 -0.02659554 -0.16010382 -0.53582744 +H 11.67639720 8.38704100 12.90951100 -0.49835505 0.01706770 -1.05570719 +H 11.72430020 9.41490940 11.45785660 -0.10021441 0.91244732 -0.27993726 +H 12.30317180 7.74098460 11.31823120 -1.33296889 1.01384427 0.76445206 +H 8.54921440 10.71852340 11.97346280 -0.31450243 0.52283196 0.14194904 +H 10.44651520 10.08563360 6.65343640 -0.26279364 0.57426537 -0.23884177 +H 11.99944440 10.72455400 7.26875380 -1.71463743 0.70161198 -0.14942792 +H 10.43226060 9.95192480 9.11430320 0.02195499 1.10260792 -0.21627922 +H 9.17124540 11.07947500 8.47891900 0.09036409 0.18853678 0.56542576 +H 9.82855140 12.31972280 6.30898980 -1.95098673 0.41427887 -0.65283244 +H 10.99069080 12.73392280 8.80826980 0.24551397 1.31939858 -1.02527246 +O 9.22553520 10.17667060 11.55350500 0.18197290 -0.70682949 0.57813236 +O 10.72877860 12.25639500 6.56440700 1.65498044 -0.90780256 0.62258389 +O 10.85990300 12.02949120 9.42565980 -0.74283923 -2.07131095 0.67935738 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=1.0 energy=-133.28078072 stress="0.0006813372856826049 -0.00035386200412593113 -0.000256116088995923 -0.00035386200412593113 0.00039482539052663226 -7.643807705722829e-06 -0.000256116088995923 -7.643807705722829e-06 0.000619676618114836" free_energy=-133.28078072 pbc="T T T" +C 9.15876140 9.11652320 11.78560920 -1.18355532 1.57170841 1.35097364 +C 10.26840180 8.39397420 11.08441840 0.42312796 -0.36988915 2.43655969 +C 7.75295340 8.75467340 11.38152460 -0.80883405 -2.78904016 -0.52367721 +C 11.64428340 8.80116760 11.60867500 0.79376547 -1.38571478 -0.23752551 +C 10.03718720 11.85019760 8.17934600 -1.46229448 -0.88178824 2.18933614 +C 9.83059560 10.45603300 7.67788380 -0.46095798 -2.18078181 -0.96140672 +H 9.21612920 9.10106920 12.92330360 0.31478421 -0.60447842 -0.87268410 +H 10.11471220 7.34369720 11.27375020 -0.08951587 -0.87882737 0.26885861 +H 10.17866840 8.46909320 10.04657700 -0.08399098 0.57177504 -2.06378292 +H 7.64992700 8.77460540 10.25707140 -0.02889148 0.20326922 0.82254840 +H 7.56542300 7.62878420 11.67190380 0.14924175 1.72291705 -0.39041753 +H 6.93407340 9.34182520 11.85944800 0.57095544 -0.09403657 -0.18998792 +H 11.78535740 8.63299320 12.70217160 -0.35474900 0.22684417 -0.41380413 +H 11.86308700 9.81968320 11.35037660 0.20975263 0.83954111 0.01245969 +H 12.43947660 8.16736400 11.12657360 -0.49148092 0.40263926 0.18540367 +H 8.65889100 11.13584440 11.93320060 1.20285823 -1.54749219 -0.79251817 +H 9.03534960 12.34426360 8.31828920 0.55745569 -0.02138112 -0.23788517 +H 10.67453000 12.39640600 7.54323800 0.79446633 0.95514195 -1.08427139 +H 9.49016480 10.42142520 6.58816360 0.02003525 0.15698626 1.14476434 +H 9.05862360 9.83748800 8.32818320 1.08359678 1.16533529 -0.94341405 +H 10.21604520 11.32967840 10.16619600 0.08086975 0.25805884 -0.81495341 +H 11.57173340 10.01885580 8.40226000 1.00077504 0.69866082 1.70094875 +O 9.32600140 10.51943260 11.46337520 -0.62299371 2.15767757 0.40040638 +O 10.74830420 11.76672880 9.43017120 0.03490698 0.13777097 0.57323390 +O 11.09773980 9.73122820 7.64261960 -1.64932772 -0.31489615 -1.55916502 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=1.0 energy=-133.27626631 stress="0.0001673940478959709 0.00029004299149488626 -0.00011105219467698777 0.00029004299149488626 0.00026830100028881913 -0.00015149116948093218 -0.00011105219467698777 -0.00015149116948093218 2.834135101617381e-05" free_energy=-133.27626631 pbc="T T T" +C 8.98113560 9.03616880 11.67102140 0.34650548 0.37903553 -1.75881796 +C 10.15423680 8.37485980 10.91686020 -1.10097680 1.48375942 0.03750156 +C 7.64605620 8.58000900 11.17260440 -0.84771220 -2.23132057 2.66825660 +C 11.49934780 8.79669580 11.39018240 0.50104841 -0.95034785 2.37015175 +C 10.31235480 12.03385360 8.34147440 -0.58301738 0.32786274 -0.66561486 +C 10.46397120 10.63523540 7.65276040 -2.12105675 1.30457415 0.39619894 +H 9.11885620 8.90001400 12.71393040 -0.00211528 -0.47381185 1.51723738 +H 10.02695900 7.32489140 11.04330800 -0.09356732 -1.23685875 -0.11531793 +H 10.01692860 8.65042520 9.86500960 -0.00128438 -0.24389720 -0.30267539 +H 7.44040140 8.77268440 10.16944100 0.08089894 0.17751846 -2.13660821 +H 7.45512000 7.48377760 11.43893900 0.41481230 0.89756927 -0.63441971 +H 6.82477060 9.04877320 11.71423720 -0.19774289 0.51351081 0.39101370 +H 11.64349040 8.48840700 12.48349780 -0.23942622 0.37279847 -0.90032887 +H 11.72233340 9.84346200 11.35985860 -0.01705201 0.93446468 -0.27937163 +H 12.27226320 8.24746860 10.89356220 0.75156783 -0.33499816 -0.71728804 +H 8.44681860 10.92886140 11.89844880 -2.15803704 1.44208284 1.68371215 +H 9.22143580 12.38679820 8.31717180 1.02626413 -0.31582019 -0.18816766 +H 10.97212440 12.77679200 7.83996960 -0.40740040 -0.21170588 -0.17059787 +H 10.24943940 10.80771720 6.57991840 0.13448184 -0.38253510 0.06444249 +H 9.63839180 9.97168340 8.09204980 0.68083379 0.29247029 -0.45218361 +H 10.12269640 11.43746540 10.22019340 1.55073493 1.21141044 -0.84920578 +H 11.94507700 10.44904120 8.79432580 0.01717665 -0.38049551 -1.07137762 +O 9.06860860 10.44834440 11.42068940 2.64859056 -0.64603131 -1.95340752 +O 10.80465220 12.02087520 9.66642680 -1.56036739 -1.74733141 1.74642264 +O 11.73617960 10.14767880 7.85109180 1.17684120 -0.18190331 1.32044545 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=1.0 energy=-133.30808303 stress="0.0004760997571036333 -8.57184084557577e-05 0.0001757529078531914 -8.57184084557577e-05 0.0004812431163893813 4.598363191894106e-05 0.0001757529078531914 4.598363191894106e-05 5.9051779168240874e-05" free_energy=-133.30808303 pbc="T T T" +C 9.10633780 9.10576400 11.99413220 -1.27153385 -0.21354906 -2.27685214 +C 10.15558800 8.24076400 11.36607900 2.51248545 1.27362101 -0.23983179 +C 7.67532840 8.71998440 11.51381920 1.59989894 -2.07321163 -0.11551366 +C 11.66426940 8.66731980 11.80264900 -2.11115160 -0.17212355 -2.55422336 +C 9.57333200 11.44800240 8.22483520 3.11078508 -1.00619955 0.91059047 +C 10.38510500 10.30273380 7.49693760 -1.77130579 1.05297743 0.24011293 +H 9.20145460 9.03640040 13.03718340 -0.05661435 -0.11850946 2.02869135 +H 10.02927440 7.21740820 11.62221780 -0.36501915 -1.20766774 0.40786532 +H 10.13130300 8.30629220 10.27413840 -0.28639694 0.05661275 -0.26232073 +H 7.61314720 8.77553720 10.40862480 0.04045081 0.09722241 0.31110876 +H 7.47993080 7.63826740 11.81000020 0.00240083 1.00555354 -0.24930217 +H 6.94797260 9.33930220 11.96356140 -1.14335132 0.86524955 0.59427347 +H 11.68981940 8.55902980 12.83944480 0.39670043 0.21605522 2.10201626 +H 11.83544240 9.70734400 11.43283280 0.21893982 -0.66782509 0.43856137 +H 12.35248420 7.93388520 11.36136480 0.14092644 0.25406403 -0.11226230 +H 8.71868680 11.07538660 11.99411160 0.47943366 -0.59794746 -0.26966934 +H 8.65666700 11.10497480 8.58397940 -2.07535070 -0.82758596 0.39055044 +H 9.45120240 12.31357740 7.60754000 -0.03888383 0.70485076 -0.68929385 +H 9.82304500 10.10637800 6.57490520 0.10150911 -0.27005679 -0.30509622 +H 10.32547320 9.37323860 8.11899800 0.44546909 0.30962131 -0.07841853 +H 10.13717120 11.31066700 10.18865480 0.00086020 0.37818203 -1.04353736 +H 12.02035320 11.23817480 7.91286200 -0.16686682 -0.16315274 -0.16102028 +O 9.37025480 10.44962480 11.58778960 -0.15123085 1.32356584 0.21212233 +O 10.35581600 11.87729320 9.38161240 -0.07766220 -0.18364262 0.36466707 +O 11.66539540 10.75113060 7.13327100 0.46550755 -0.03610422 0.35678197 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=1.0 energy=-133.22490665 stress="0.0007572183767069486 -8.893610613844253e-05 -3.732067315408926e-05 -8.893610613844253e-05 0.0006374776642852385 -0.00015919883406652192 -3.732067315408926e-05 -0.00015919883406652192 0.0003278858480269743" free_energy=-133.22490665 pbc="T T T" +C 9.06238800 9.00689780 11.84147620 0.36174198 0.96545838 0.16976092 +C 10.16169080 8.21414460 11.17479680 0.97780259 -0.20954638 1.06990635 +C 7.67777100 8.69242440 11.35732980 0.81673903 -2.31327209 -1.45057163 +C 11.62977380 8.57395000 11.73728660 -1.78284824 0.35938162 -2.83712545 +C 11.14782480 11.57039940 8.81469360 -1.07434763 0.91610519 1.24750276 +C 11.02593340 10.28820920 8.04832740 0.61167087 1.19194757 -2.54195025 +H 9.08189880 8.84995280 12.92182160 0.23391249 -0.15307962 0.59614050 +H 9.94840240 7.15876480 11.41598860 0.14848916 -0.09613781 -0.26295692 +H 10.06604860 8.36817320 10.09471080 0.22485964 -0.05409880 -0.18970421 +H 7.68097680 8.81535860 10.26132580 -0.18649813 0.12029262 -0.04389623 +H 7.52102520 7.57464620 11.51490580 -0.27743882 1.08521565 0.07359001 +H 6.88770000 9.27978400 11.76415440 -0.75955616 0.51844084 0.70858783 +H 11.65673720 8.40983180 12.77488840 0.11219867 -0.12626471 1.68454402 +H 11.81975140 9.64665980 11.47987300 0.16174074 -0.69391217 0.31064792 +H 12.34118320 7.90237560 11.23409920 0.14643720 0.21338816 0.06725773 +H 8.60824440 10.90604680 11.95002160 0.85054179 -0.19726152 -0.40855336 +H 12.16848900 11.94449520 8.93247700 0.41890538 -0.30649340 0.05113893 +H 10.67567200 11.43989600 9.81313380 0.33036565 -0.05782418 -0.17360734 +H 11.59926800 9.48966440 8.53980080 -0.23459133 -0.18038332 -0.02071305 +H 11.49221100 10.49012860 6.98365140 -0.21401901 -0.48348613 1.40433457 +H 10.84268320 12.88960540 7.40998040 -0.61065934 0.07887611 0.51925484 +H 9.10861100 10.75424480 7.70326600 1.28077435 -1.10988594 0.30070015 +O 9.38676340 10.40081020 11.59113420 -1.03723086 0.60309844 0.52264031 +O 10.35248740 12.66512340 8.24443940 0.81804925 -0.51211748 -0.97505567 +O 9.68078540 9.92364540 7.82792740 -1.31703926 0.44155896 0.17812727 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=1.0 energy=-157.61498394 stress="0.0003478040453004219 0.00018603289807784967 -0.000298313309403647 0.00018603289807784967 0.0010879396674317021 0.0002394851759904048 -0.000298313309403647 0.0002394851759904048 -6.51094571258395e-05" free_energy=-157.61498394 pbc="T T T" +C 10.40715120 8.44877420 8.22691980 1.36033304 0.27556199 -3.64187481 +C 11.60022660 7.82992600 7.40059300 0.41724112 -0.58723862 2.22632291 +C 9.10146060 7.99994540 7.60458940 -0.59491448 -2.00910383 5.62066314 +C 13.00182700 8.18554940 8.01202180 -1.27640717 -1.30936409 1.00933411 +C 9.76758560 11.30739100 13.07447960 -1.77045559 -2.50414777 -3.01623413 +C 10.53498900 11.32244700 11.77772680 0.23931502 2.02535712 -1.06670727 +C 7.69469260 11.37037500 11.87453900 4.04400426 -2.36164260 0.58437223 +C 8.53819240 11.42682800 10.59852360 -1.36642912 0.44978988 -1.98884979 +H 10.49252760 8.07745940 9.20815460 0.08598270 -0.08050758 1.88703202 +H 11.48534460 6.70948780 7.30157760 0.05806888 0.78649311 0.24348983 +H 11.54405800 8.22358600 6.42886940 -0.17141292 0.71811191 -1.74872586 +H 9.01688060 8.25451620 6.64659660 -0.50964806 1.20086697 -4.13146985 +H 8.97673520 6.88011940 7.74850560 0.28087416 0.79368871 -0.41021992 +H 8.27604380 8.39345640 8.25795840 0.20660441 0.10869751 -0.76311880 +H 13.05355020 7.70374460 9.04909060 0.12904783 0.59213488 -0.98137402 +H 13.13958900 9.25956300 8.11471840 -0.02315544 0.29030740 -0.02226923 +H 13.79745000 7.75320040 7.41060400 0.34950101 -0.06816112 -0.19493505 +H 10.32447560 10.20802600 9.05424240 0.55263336 0.04278391 -1.90303739 +H 10.30107060 11.73100660 13.82681980 1.64139755 1.49423009 2.50020617 +H 9.58759080 10.23942760 13.27005500 -0.01760251 -0.37117938 0.52349666 +H 7.55160960 10.24299160 12.07785580 -0.35229674 1.30321569 0.10660967 +H 6.83310440 11.95108740 11.80490420 -1.76899333 0.90114435 -0.05542350 +H 10.74559660 12.43455840 11.51994000 0.05264396 -1.32244615 0.19284289 +H 11.43253500 10.73735200 11.80885360 0.94797108 -0.22283660 0.29296215 +H 7.94334180 10.96235100 9.74037560 0.73253333 0.23608805 0.80478696 +H 8.65786860 12.51651940 10.29707020 0.30009972 -0.76419221 0.31557960 +O 10.56532380 9.91064800 8.08855240 -0.79712373 -0.73199990 2.80802871 +O 9.81446260 10.74814660 10.66411200 -1.30306326 0.63899413 0.90266227 +O 8.52609260 11.95041060 12.94416080 -1.44674906 0.47535415 -0.09414971 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=1.0 energy=-157.8435023 stress="0.00042993514014456907 -0.0003517260535973988 0.00014926444868518208 -0.0003517260535973988 0.00011761975399809805 5.550635232437416e-05 0.00014926444868518208 5.550635232437416e-05 7.3256255568999e-05" free_energy=-157.8435023 pbc="T T T" +C 10.19629500 8.46184440 8.21253940 0.71955957 -2.52681518 2.82728319 +C 11.37366480 7.84137960 7.45223360 0.39173475 2.53709131 -0.27816856 +C 8.85724620 7.82009500 7.81685360 0.56000769 -0.55874711 4.39485068 +C 12.74484360 8.41797340 7.90094040 -0.17409692 -0.67365452 -0.39049501 +C 9.90311400 12.20269860 10.76908120 -2.45736177 0.48977179 2.59155683 +C 10.51656860 12.02496700 12.17344060 2.05991598 -0.96085185 -1.42340006 +C 8.24100520 10.62034840 11.39361540 -0.39063372 -0.80193060 1.82751593 +C 8.90607620 10.42274880 12.78658880 0.66095142 -2.31036040 -2.65081047 +H 10.46217740 8.16525940 9.36198400 -0.82731570 0.35602151 -1.75259645 +H 11.32483260 6.78348800 7.52295620 -0.01154749 -1.26293589 -0.00297907 +H 11.23323300 8.18035040 6.41774320 -0.01170483 -0.38316652 -0.46005572 +H 8.63423360 7.98078640 6.84590440 -0.72132125 0.60001093 -3.59948307 +H 8.91823440 6.71887900 8.02125100 -0.30707272 0.62540150 -0.07674247 +H 8.05271440 8.30455620 8.44905620 0.47583563 -0.63951563 -0.47397703 +H 12.90282340 8.19299760 8.96885220 0.24110497 -0.09309056 -0.06898432 +H 12.72348160 9.51254400 7.80343780 0.10100272 -0.04822848 -0.10590999 +H 13.57779620 7.98713180 7.26783500 -0.59930275 0.40756984 0.66967702 +H 9.76613860 10.22694400 8.88795080 -0.60098092 0.27678388 0.94282790 +H 10.54556300 12.42482460 9.97028420 1.36968775 0.09268489 -1.13211996 +H 9.17627640 13.08484100 10.87424320 0.35737366 -0.88456991 -0.33627491 +H 7.42978040 11.32136720 11.53992680 -0.47148830 0.95672651 -0.28074632 +H 7.79226080 9.70962560 11.02550720 -0.22269303 -0.71867392 -0.11347600 +H 11.36325560 11.25695460 12.07633020 -0.68848829 0.43336909 0.07946020 +H 11.03700400 12.94691860 12.50886620 -0.63277496 -0.14310359 0.22372862 +H 8.20741300 10.16061620 13.56601840 -0.43630776 0.01987031 0.47555810 +H 9.63573720 9.54249840 12.62048780 -0.56167159 0.68716540 0.44788303 +O 10.18376660 9.82573300 8.12523940 0.74285869 1.34841863 -1.59283395 +O 9.58456140 11.56010540 13.11052920 0.46087476 2.23695525 1.54192808 +O 9.18473760 10.98790880 10.45237500 0.97385442 0.93780331 -1.28321622 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=1.0 energy=-158.16936333 stress="0.0003138211377400721 -0.00012859416828659294 -0.00014148730362000298 -0.00012859416828659294 -0.0001033650209658583 -5.788323134667476e-05 -0.00014148730362000298 -5.788323134667476e-05 0.0001529148701955644" free_energy=-158.16936333 pbc="T T T" +C 10.04991640 8.67540640 8.32229480 0.91887689 0.66211211 -0.02583174 +C 11.20447740 8.37601460 7.35258800 0.05010004 -0.57391415 1.21837185 +C 8.69286160 8.27824040 7.84454060 -1.07556332 1.53011312 -1.35729743 +C 12.62814340 8.62178480 7.92873680 -1.95703658 1.70453585 -1.65360189 +C 10.17427940 12.26291580 11.67600760 -0.57889744 -1.88673448 -0.94756578 +C 8.72291040 11.97801860 11.30669000 -0.42512789 -0.32406726 2.60723223 +C 10.42487160 9.95304500 12.19132800 3.34493792 0.40062330 -0.35050867 +C 9.04808820 9.63831980 11.86352700 -3.16694672 1.99228652 0.76485530 +H 10.23449980 8.12953520 9.23847500 0.32034253 -0.52638772 0.87115626 +H 11.15803460 7.31274340 7.13200220 -0.25136181 -0.48346022 -0.45951767 +H 11.00116860 8.95245380 6.45990580 0.17013264 0.26210211 -0.62357806 +H 8.47255300 8.77001220 6.85261700 0.23201241 -0.23889803 0.53331392 +H 8.63077620 7.22639060 7.65790860 -0.21213234 -1.05585548 0.11581687 +H 7.87061380 8.64694200 8.50163760 0.43412492 -0.42432224 0.00929599 +H 12.78690440 8.12172140 8.82975940 0.34489161 -1.21988794 1.65100073 +H 12.68648140 9.69169200 8.13131460 0.35237080 0.31426361 0.08177748 +H 13.33870760 8.35700720 7.16924260 0.77042184 -0.23749921 -0.35882423 +H 9.51062660 10.29021420 9.27419680 -1.64466199 0.54853984 1.70990381 +H 10.30003560 13.20713120 12.13038080 0.12524582 1.47198247 0.41277411 +H 10.74321000 12.15530720 10.74404960 0.51529413 0.20088763 -0.20442096 +H 11.12162140 9.77270240 11.28512580 -0.89274493 0.23356284 0.73943090 +H 10.87198960 9.31908860 12.99344740 -0.52380652 0.18571032 -0.18078754 +H 8.09087880 12.15185080 12.24659840 0.40250836 -0.04316339 -0.80992440 +H 8.38914720 12.62350660 10.53897040 -0.52025230 0.85728042 -1.13174218 +H 8.90706540 8.67662720 11.42187180 -0.05442140 -0.87610651 -0.55093001 +H 8.34327740 9.71368420 12.79029720 1.00684539 -0.09000543 -1.13051569 +O 10.13429600 10.07477880 8.60848220 1.54766709 -0.25087468 -1.74526022 +O 8.49318560 10.64317720 10.86764020 0.90738598 -1.29476865 0.46830090 +O 10.63128720 11.32125000 12.63480880 -0.14020512 -0.83805474 0.34707614 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=1.0 energy=-158.12290351 stress="0.0003372327513618404 -1.8192663418996758e-05 -7.408909758072036e-05 -1.8192663418996758e-05 0.00024303009727203232 -0.00013639700340333416 -7.408909758072036e-05 -0.00013639700340333416 0.00033723801919554263" free_energy=-158.12290351 pbc="T T T" +C 10.28962100 8.67316920 8.20433500 0.29173885 -2.88658780 -0.41864133 +C 11.38713320 7.96961600 7.35363220 0.52241827 -2.31206765 3.94970368 +C 8.90701580 8.14286180 7.77476500 -0.04432508 -0.06936914 0.71757237 +C 12.79955740 8.29664640 7.82408400 0.73278176 -0.10729284 1.74192483 +C 10.55992240 10.84379800 11.28034960 -0.33254269 1.19255286 -0.03400649 +C 10.24177960 10.58167240 12.76056180 -0.60685734 0.37660835 -2.00496580 +C 8.42143420 11.77305200 10.95836000 -0.51672832 -1.11355069 -0.68040341 +C 8.07438980 11.48405440 12.41924180 0.02035938 -1.60251144 -0.84399578 +H 10.46560500 8.37267240 9.26883340 -0.04782683 0.19585896 -0.12815820 +H 11.27610460 6.83479620 7.46903100 -0.20365918 1.12590601 -0.23386032 +H 11.27258020 8.19783660 6.37064500 -0.48823661 0.84021593 -3.26370774 +H 8.77910340 8.35639100 6.70720420 -0.18016387 -0.02814333 -0.11960140 +H 8.84254140 7.03038500 7.94846380 -0.13559829 0.86056644 -0.06831306 +H 8.12545880 8.69637200 8.35904480 0.24917362 -0.52838502 -0.37053054 +H 12.98505920 7.97065960 8.94397440 -0.45574270 0.50780963 -1.78013966 +H 12.94031380 9.38959720 7.79434140 0.18431575 -0.06201319 0.00525657 +H 13.62267740 7.81372860 7.24882340 -0.49463924 0.16899083 0.03176753 +H 9.96833320 10.47625760 8.65840200 -1.41184752 1.42907583 1.97981570 +H 11.22329820 10.15083800 10.81360520 0.83435136 -0.96485422 -0.05568568 +H 11.03519000 11.85324520 11.16706340 -0.27547470 -0.23925079 0.08823289 +H 8.77515160 12.80190740 10.78897020 0.32265984 0.02628711 0.15222715 +H 7.55723580 11.60186120 10.29673580 -0.21590490 0.20890063 0.21152313 +H 9.87756420 9.57404400 12.81341640 -0.37655011 -1.14654084 0.33821874 +H 11.15166580 10.68092680 13.31495800 0.56580054 0.30449498 0.86183474 +H 7.34650060 12.19560440 12.78939100 -0.04141753 0.57285023 0.40987478 +H 7.57664960 10.45979520 12.50408140 0.35234550 0.69332460 -0.28209043 +O 10.42883260 10.01095500 7.99790900 1.48734169 0.82000335 -2.07544306 +O 9.24093060 11.48244200 13.21826040 0.37771511 0.71543078 0.88877051 +O 9.37425720 10.77855500 10.45174160 -0.11348678 1.02169042 0.98282028 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=1.0 energy=-157.72952825 stress="0.0002871591209277993 -0.00020022330611703807 -0.0003988249995065713 -0.00020022330611703807 0.000733993477830681 -0.00041445070498434777 -0.0003988249995065713 -0.00041445070498434777 4.100590356086664e-05" free_energy=-157.72952825 pbc="T T T" +C 10.23921540 8.50921020 8.00490500 -0.78475627 1.52394715 -1.16261472 +C 11.36334380 7.88304780 7.22544000 0.53432295 -0.32091512 -0.09971103 +C 8.85561920 8.09826900 7.48162960 1.06946812 -1.89318763 0.63070328 +C 12.72401620 8.25940920 7.77899720 0.67120604 2.67941714 -3.04594076 +C 8.84436720 11.08909380 10.77193520 2.27129478 1.96472600 1.73464401 +C 10.13048480 10.30931060 11.23653100 -3.54629809 0.69714357 2.43104298 +C 8.70466760 12.09734520 12.86201520 0.35586027 3.33340967 1.94987623 +C 9.90827780 11.38515300 13.39846800 -1.11058510 -3.69643617 -2.58694694 +H 10.27648540 8.34473140 9.08936700 0.29976778 -0.32553158 0.17067422 +H 11.30417140 6.80094280 7.29843000 -0.38719302 -0.62246312 -0.11020153 +H 11.30758260 8.15509280 6.13433800 -0.18775928 -0.09840704 0.77049617 +H 8.77179620 8.25291020 6.41922560 -0.02753694 0.23875555 -0.70912104 +H 8.75406160 6.97731100 7.66312740 -0.10545861 1.00710702 -0.14715461 +H 8.05320260 8.59198100 7.99602100 -0.66399871 0.42832263 0.44720352 +H 12.85326760 8.04002620 8.79012100 0.20929014 -0.45169615 1.97630934 +H 12.85039020 9.41324760 7.60600480 -0.02143113 -1.76807434 0.56735916 +H 13.53560960 7.79303900 7.17226340 -0.29356288 0.06354572 0.39338839 +H 9.56581520 10.38299460 8.02756660 0.74822523 -0.13258334 -0.23743274 +H 8.27086780 10.53342880 10.11355300 -1.38639987 -1.25474595 -1.48296785 +H 9.20362860 12.05061440 10.30434040 -0.32077792 -0.46789264 0.05814322 +H 9.03710280 13.16011840 12.53343440 -0.20697185 -1.10077669 -0.09280928 +H 8.01395200 12.34464580 13.71296800 0.17212777 -0.39568798 -0.38277891 +H 9.72561320 9.36136500 11.65741860 0.39314394 -0.25435540 -0.22729072 +H 10.79969400 10.19227980 10.46359420 1.64124383 -0.47169923 -2.00368519 +H 10.50778160 11.86606920 14.08529520 1.30314493 1.59700329 1.49543553 +H 9.56642800 10.40219240 13.87768920 0.25495281 0.73101384 -0.36414629 +O 10.43470620 9.97266380 7.78245900 -1.07908929 -0.33791541 0.53507775 +O 10.79093780 11.02023540 12.26260080 0.23313479 0.71938510 1.01988695 +O 7.98631600 11.44590280 11.89787500 -0.03536443 -1.39140889 -1.52743914 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=1.0 energy=-158.00550658 stress="0.00027207723814016104 2.898965032757018e-05 0.00013651625367669328 2.898965032757018e-05 9.25277451158773e-05 9.11184934948715e-05 0.00013651625367669328 9.11184934948715e-05 0.00036986344845308587" free_energy=-158.00550658 pbc="T T T" +C 10.28830960 8.82244180 8.43899560 -0.62901430 -1.49494029 -2.57440728 +C 11.30247340 8.09392100 7.57713360 1.75478020 -0.67426627 -0.33030603 +C 8.90802140 8.29355240 8.07767820 -1.46930717 1.17915821 -2.55080063 +C 12.76252800 8.44444940 8.07273660 -0.37207602 -2.10759862 -2.30668628 +C 10.66835380 11.43513560 11.56702400 1.24656667 1.97985649 -0.27195410 +C 10.35220900 10.21081000 12.30170820 -2.16791806 -1.71112837 -1.50433654 +C 8.43161280 11.76763280 10.94702920 -0.46898061 1.93063103 0.74804497 +C 8.02660120 10.52288640 11.67820060 1.83826745 1.01637173 1.10273327 +H 10.46248560 8.54533240 9.43768540 0.49298498 -0.22224348 2.07542740 +H 11.15895460 6.95230720 7.64247240 0.02602662 1.42749700 -0.26535451 +H 11.23418960 8.45420480 6.49986720 -0.27481187 -0.52907403 0.95219058 +H 8.61381540 8.56948300 6.93886680 0.85844430 -0.64979278 2.15335498 +H 8.73368540 7.22531540 8.21007060 0.33660232 -0.33162985 0.04903163 +H 8.11874860 8.79589400 8.63321260 -0.29863003 0.29760457 0.47093231 +H 12.90877340 8.01804100 9.03916520 0.19903696 -0.11125696 1.21610960 +H 12.86511780 9.50273100 8.04284080 0.41725188 1.07949129 0.13721789 +H 13.54112800 7.92346740 7.40017600 -0.90217377 0.86654862 0.69316562 +H 10.04829440 10.65080180 8.97280720 0.23846715 0.32692200 -0.27515777 +H 11.64949340 11.36604060 11.09093380 0.33342519 -0.07768537 -0.06369275 +H 10.72188880 12.32104940 12.26059520 -0.26040935 -0.35639540 -0.28927064 +H 8.35128860 12.67321040 11.62891240 -0.00578884 -0.67639926 -0.23213574 +H 7.76022100 12.00266520 10.11314100 0.12024657 -0.22377251 -0.37293743 +H 10.43178540 9.32354980 11.58802960 0.23420314 0.52336522 0.62557635 +H 10.95546140 10.05227760 13.16840300 0.58031014 -0.11102888 0.80531426 +H 7.10152120 10.61517220 12.19920940 -1.13006511 0.16408019 0.23309883 +H 8.02429100 9.72505320 10.99932920 -0.17835865 -1.77838894 -1.26467849 +O 10.44176740 10.18428240 8.19393360 -0.32382667 1.02288148 0.56132876 +O 8.97186780 10.25437740 12.73757280 0.14932361 -0.10671652 0.57095782 +O 9.78107840 11.73082020 10.48072260 -0.34457672 -0.65209029 -0.09276608 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=1.0 energy=-157.58354651 stress="0.0007039802699385389 0.00011781774715058931 2.9419290849759478e-06 0.00011781774715058931 0.0006694648555440961 0.00034296933488245796 2.9419290849759478e-06 0.00034296933488245796 0.0003623100552485605" free_energy=-157.58354651 pbc="T T T" +C 10.31283020 8.60944600 8.03776020 -1.43481658 -1.50284513 0.02713110 +C 11.38947700 7.90072940 7.24324280 1.89108298 2.69781089 0.92771133 +C 8.93933740 8.20017360 7.54339940 0.18100972 -2.95965172 -1.90119221 +C 12.78185540 8.28415140 7.88087000 0.87614354 0.26659410 -4.57533357 +C 8.70698960 10.33186580 11.05819760 0.47618389 1.02481787 2.04648310 +C 10.13093840 10.06483460 11.61574040 -0.33991854 1.72726938 -0.62075083 +C 8.57992860 12.33299020 12.37229120 -0.01266811 -1.34376993 0.28440692 +C 9.94485060 12.03309100 12.92437620 2.59133705 2.37719528 -2.40942241 +H 10.35611820 8.30007040 9.10317600 0.25715151 -0.21684149 0.07940776 +H 11.29336580 6.85546180 7.22919440 -0.42863371 -1.70471237 0.14408932 +H 11.39872440 8.26456220 6.20478580 -0.22642452 0.01448701 -0.03634206 +H 8.76836860 8.44763680 6.43376520 0.41149175 -0.42178240 1.20083174 +H 8.79143760 7.02152180 7.70925800 0.34420166 2.16529176 -0.54766541 +H 8.12699140 8.62065580 8.05464340 -1.31606176 1.03263175 1.16713207 +H 12.88390760 7.96612440 8.85706320 0.20060751 -0.83132126 2.39310960 +H 12.99761440 9.39601000 7.81112800 -0.34707613 -1.06875878 0.07307130 +H 13.58478780 7.74045540 7.20578080 -1.04876760 0.96789472 1.36453663 +H 9.75290760 10.49472420 8.33111120 0.53953144 -0.67518410 -0.26796588 +H 8.17356140 9.40924780 10.92407400 -0.43982782 -0.62311615 -0.39888944 +H 8.78534360 10.95594860 10.17695980 0.00100518 0.10595721 -0.84166744 +H 8.62753640 12.96083760 11.49086940 0.12045417 0.55327021 -0.44437418 +H 8.00519520 12.79006140 13.16600500 -0.59991555 0.37816507 0.24966763 +H 10.04947440 9.43815180 12.51404600 0.26112541 0.01041691 0.20141745 +H 10.74287880 9.61467200 10.83778800 0.23363552 -0.37099753 -0.12889569 +H 10.57145420 12.98740280 13.10004620 -1.11052199 -0.89403740 -0.04668024 +H 9.93982580 11.50179540 13.83554840 -0.12725202 -1.18143866 1.26396059 +O 10.50391560 9.97583140 7.94646920 0.08592973 2.20468680 -0.08895451 +O 10.79717680 11.37657520 11.88365240 -1.80102552 -1.41917312 1.22818082 +O 7.89046720 11.10083320 12.02465480 0.76201880 -0.31285893 -0.34300349 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=1.0 energy=-158.02714925 stress="0.0006879077410639495 9.844027677875352e-05 0.00023264142364896504 9.844027677875352e-05 0.00039331276078997447 -0.00011532548134907849 0.00023264142364896504 -0.00011532548134907849 0.0007000049529121178" free_energy=-158.02714925 pbc="T T T" +C 10.18573020 8.66789420 8.19196960 0.29033289 -1.31741972 -0.41515275 +C 11.31189820 8.02629760 7.34915880 0.78231852 -0.26724657 1.66276999 +C 8.82995780 8.08785160 7.75211960 -0.36958997 0.24937424 2.47490193 +C 12.74763320 8.44842440 7.85322280 -1.85288571 0.28340396 1.29125178 +C 8.26500320 10.67238420 11.19694160 -1.33475394 -0.55643997 0.98533723 +C 8.31514220 11.40535100 12.52993740 -1.56039681 -4.32755149 2.31290701 +C 10.58701100 10.85333200 11.09642820 1.95475455 0.72691272 -0.76171044 +C 10.59801500 11.55632180 12.42929140 0.90751938 2.24191335 0.14043149 +H 10.37314820 8.43467920 9.29804080 -0.14947752 0.27433573 -0.89028820 +H 11.20046320 6.94089580 7.48628360 0.12471636 -0.18812749 -0.12703160 +H 11.15814880 8.22940120 6.29266080 -0.03573992 0.30825635 -0.37608705 +H 8.68274040 8.22835440 6.71669000 -0.16263462 0.02014066 -1.52531045 +H 8.70435140 7.03990080 8.06693500 0.17868861 -0.10639125 -0.29750883 +H 8.00369140 8.62376280 8.28443240 0.34125800 -0.06842195 -0.25591716 +H 12.83949680 8.14158400 8.95342380 -0.07796401 0.37438689 -1.10210214 +H 12.83236340 9.56665180 7.80881580 0.26425162 -0.80755687 -0.15373209 +H 13.50108720 7.90170200 7.31921260 0.74241174 -0.03880398 -0.53631238 +H 9.75879200 10.52527760 8.59513880 0.05732411 -0.07783404 -0.13576461 +H 7.31625580 10.93009560 10.63966260 0.72896689 -0.24830285 0.36506232 +H 8.32015080 9.55963620 11.37227720 -0.28006185 0.46775755 0.00087959 +H 10.79892120 9.77237100 11.26158160 -0.16076284 0.10438467 -0.24681805 +H 11.43320940 11.31976840 10.41329140 -1.53962560 -0.96823391 1.05081205 +H 8.09364500 12.40557500 12.46668340 -0.05970618 3.01403636 -0.40949837 +H 7.47206240 10.97253380 13.21513820 1.16595263 0.50965059 -0.96962883 +H 11.53894340 11.39783820 12.99554740 -0.15798392 -0.14330217 -0.27880708 +H 10.54086940 12.73210220 12.24566160 -0.04589009 -1.78198344 0.26346390 +O 10.25288280 10.03078100 7.90000300 -0.16324617 1.35535939 0.42601422 +O 9.54256300 11.12572420 13.25958540 -0.90368347 0.42220905 -0.62910590 +O 9.34460720 11.05970800 10.43748420 1.31590734 0.54549420 -1.86305559 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=1.0 energy=-157.59192462 stress="0.0006386456940615471 3.1265622871832637e-05 7.382041933737847e-05 3.1265622871832637e-05 0.0006430515066969077 7.111832024056458e-05 7.382041933737847e-05 7.111832024056458e-05 0.00019444692673423387" free_energy=-157.59192462 pbc="T T T" +C 10.51128500 8.54249360 7.88841640 -1.96730352 -0.38369528 0.05280966 +C 11.53793400 7.75161460 7.17032440 2.55066219 0.27571298 1.42562917 +C 9.09560060 7.99180040 7.53354540 0.27985126 3.97086761 1.57948468 +C 13.01510400 8.21190920 7.64269820 -2.51532820 -1.50567042 0.10112473 +C 10.31703740 11.65860200 12.81832200 2.02980456 1.39898180 -3.68983071 +C 8.99437580 11.92225160 13.37697160 -2.18265321 -1.07606158 0.52884103 +C 9.35430140 10.62551260 10.85972840 0.67847439 2.68714562 1.67793634 +C 7.97267860 10.94574560 11.51523220 -0.03815023 -1.30216849 0.55888067 +H 10.66242360 8.44333400 8.95644860 0.11756976 -0.17502156 0.84048116 +H 11.45130700 6.67319340 7.37945080 -0.28758589 0.11299608 -0.08574270 +H 11.42262680 7.94663460 6.12474580 0.04194407 -0.03623706 -1.12132007 +H 8.93433900 8.09639080 6.50711920 -0.24270858 0.09850955 -2.07369414 +H 8.94025300 7.02296020 7.82329740 -0.32362543 -2.76751252 0.94276923 +H 8.31843140 8.66193300 8.02570320 0.53454719 -0.69981369 -0.27548377 +H 13.15293420 8.03815740 8.72910520 -0.03692174 0.16447530 -0.36668553 +H 13.08789580 9.22514900 7.36971580 0.42957192 1.61130155 -0.09174132 +H 13.69402980 7.62754760 7.07490120 1.14591210 -0.62929427 -0.49934190 +H 9.97180140 10.47941240 7.99143080 0.11657672 -0.43463031 -0.00012253 +H 11.08821280 11.55713380 13.56615800 0.32178703 -0.45859010 0.53978687 +H 10.69517340 12.57805140 12.14855880 -0.81507774 -1.26606131 1.17562826 +H 9.67807340 11.52216120 10.22532180 -0.42551283 -0.86786345 0.23073097 +H 9.38302960 9.70459060 10.31664420 -0.19707056 -0.75146892 -0.48993332 +H 8.72596680 11.03285720 14.04673120 -0.00107879 0.83088767 -0.41915126 +H 8.90835480 12.85091440 13.91330900 0.47336434 0.50619909 0.76852488 +H 7.21921880 11.12984980 10.76087000 -0.31976903 0.11988532 -0.53632393 +H 7.63629820 9.99464180 12.08372260 0.40485139 1.10269290 -0.38968938 +O 10.64046300 9.92175860 7.54502120 0.17990421 0.40485144 -0.44593266 +O 7.93631660 12.10388100 12.38806180 1.20878963 -1.40318001 -0.55664391 +O 10.40269300 10.50153120 11.89569300 -1.16082502 0.47276208 0.61900950 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=1.0 energy=-158.07405896 stress="0.0005509863759959317 -9.795544259136404e-05 -0.0002544632749642979 -9.795544259136404e-05 0.0012002724013285015 3.6281705303485603e-06 -0.0002544632749642979 3.6281705303485603e-06 0.0007441511656840175" free_energy=-158.07405896 pbc="T T T" +C 10.12349060 8.69736340 8.14195460 2.62418418 1.79296939 -1.09343541 +C 11.30707500 8.07105840 7.35468920 -1.29999571 -2.04316806 -1.12609277 +C 8.78252020 8.27628920 7.68955200 -1.22352091 1.35998848 0.97112811 +C 12.71556960 8.38989980 7.84982540 0.07805853 1.77158122 -1.69954263 +C 8.23135580 11.40487760 12.49518760 1.80169242 0.78531289 0.59535474 +C 8.37369760 10.88757240 11.11982020 -1.55214990 -1.79301124 -2.14152972 +C 10.60817040 11.19635900 12.71571880 -0.41121552 1.97796265 -0.62684136 +C 10.71502380 10.74548660 11.26213180 -0.83775168 -2.45842421 0.71714357 +H 10.30147320 8.47558820 9.20455160 -0.16970662 0.04855712 0.25215499 +H 11.11186000 6.90323380 7.38946880 0.46021173 1.74414046 -0.05105917 +H 11.15697080 8.33183040 6.23982960 0.30769268 -0.15578339 1.34803177 +H 8.58076580 8.54340620 6.65569100 0.03696028 0.06160355 -0.37375663 +H 8.65743280 7.22986380 7.84464560 -0.31207888 -1.22809422 0.07976599 +H 8.03610820 8.82798580 8.34492760 0.36123537 -0.58729951 -0.67949691 +H 12.82747740 8.10500540 8.88418700 0.31808475 -0.17833242 0.60044829 +H 12.87765280 9.53159620 7.73079820 -0.17333211 -1.49189557 0.42643512 +H 13.49190620 7.91807520 7.18468860 -0.52197368 0.10478343 0.68469627 +H 9.89406760 10.57319200 8.76594320 0.62739304 -0.08135953 -1.21568773 +H 7.32177400 11.13731120 13.00271220 -0.62312725 -0.50847879 0.19155695 +H 8.30204840 12.49666940 12.51643140 -0.15337681 0.56267031 -0.25561375 +H 10.74364120 12.31886420 12.73286780 0.13360682 -0.44562348 -0.02637472 +H 11.37744560 10.77000940 13.35176760 0.18241187 -0.38770196 0.19914157 +H 8.19704140 9.73117120 11.10053900 0.48870830 1.37632780 0.16322005 +H 7.58470060 11.28688880 10.42042300 0.45189125 -0.08282285 0.58987661 +H 11.61501400 11.02020880 10.75310360 0.81709495 0.53341811 -0.26882532 +H 10.68984140 9.58796760 11.26138500 0.01053847 1.09617111 -0.02590034 +O 10.31116280 10.19137860 7.91893660 -1.08268772 -1.12129498 1.82015334 +O 9.61602780 11.20534980 10.47086640 -0.20345612 0.27151185 0.63878061 +O 9.33454920 10.93785180 13.30204280 -0.13539170 -0.92370818 0.30626846 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=1.0 energy=-159.39575558 stress="0.00039387224966801865 8.791833445283039e-05 0.00012826574007638897 8.791833445283039e-05 0.0004307221632377973 -0.000234029460380452 0.00012826574007638897 -0.000234029460380452 0.0002481178759190143" free_energy=-159.39575558 pbc="T T T" +C 8.55768820 9.12276900 12.19049600 -1.46880785 1.18652630 -2.49062259 +C 9.72302160 8.34909780 11.61871120 0.16983876 -1.60010834 3.18424189 +C 7.16626640 8.72726280 11.49788060 3.03091115 -1.97289410 0.22723829 +C 11.06685740 8.72057960 12.25669320 -0.29451072 2.91564236 -2.61095110 +C 11.06035120 10.66782640 7.92902820 1.17896633 -0.35999547 -2.20614478 +C 11.85145120 11.90794280 8.27663340 1.72389642 -0.81198655 1.98617726 +C 9.68798640 10.58187860 8.47006340 -0.33984381 3.83927218 1.04412808 +C 13.29613280 11.92817520 7.66189620 -1.31421727 2.93231126 -0.65830529 +H 8.45688140 9.03723580 13.24115260 0.03282661 -0.47002103 1.55901028 +H 9.55457200 7.27075560 11.89521960 -0.14626526 0.46064048 -0.32926480 +H 9.71034860 8.39450580 10.57571660 0.16455061 0.29175829 -1.98409139 +H 7.31721820 8.82859400 10.39147560 -0.56057912 0.14582850 0.70896795 +H 7.03669180 7.62608020 11.76270000 -0.15316000 0.94800874 -0.45903783 +H 6.37473900 9.26234920 11.95664620 -1.08174892 0.83416559 0.13561963 +H 11.09429140 8.69591200 13.29855320 -0.28382264 -0.25582660 2.08438496 +H 11.28012920 9.82618080 11.97350180 -0.14774646 -1.39797184 0.42940380 +H 11.89947700 8.16537540 11.88378200 0.68016450 -0.74651833 -0.47102444 +H 8.01628460 11.07484060 12.11416740 1.02365168 -0.77812102 -0.23328736 +H 11.07528520 10.59983320 6.79104800 -0.35777211 -0.10341219 0.81963035 +H 11.59504720 9.76587260 8.24732660 0.41900014 -0.23105779 0.19735127 +H 11.96107480 11.90507520 9.42391180 -0.18820493 0.38096380 -1.19932005 +H 11.33620060 12.80303500 7.97167260 -0.44746464 0.63778472 -0.09794057 +H 9.71676860 10.71952960 9.57142920 0.10013547 0.02698098 0.08240698 +H 9.11316040 11.51923860 8.10725640 0.37426033 -1.21664262 0.28486071 +H 13.91465760 11.12816540 7.94900880 0.74373278 -1.51225333 0.36497909 +H 13.17090340 11.97733820 6.53774580 0.42887931 -0.15760698 0.84172179 +H 13.86121460 12.88711460 7.99130080 -0.86542553 -1.19861492 -0.51726258 +H 9.46443020 8.67355020 8.40488460 -0.07403914 0.17097802 -0.08190451 +O 8.83829200 10.53745560 11.91097040 -0.94795257 0.44022092 0.27182958 +O 8.97908100 9.47991560 8.13855880 -1.39925313 -2.39805105 -0.88279461 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=1.0 energy=-159.67292528 stress="0.0006268563196849765 6.445655782221735e-05 2.3719101568854948e-05 6.445655782221735e-05 0.00011878652298956327 0.00016650887707173815 2.3719101568854948e-05 0.00016650887707173815 0.0009398024665022" free_energy=-159.67292528 pbc="T T T" +C 8.20586180 8.63667960 12.69680500 -1.50181130 -1.29524216 2.38584902 +C 9.34153080 7.79441000 12.20242700 2.78071727 2.77969505 -1.07257183 +C 6.97850880 8.44227300 11.81540500 -1.31604754 0.97783744 1.30289205 +C 10.70489300 8.03697680 12.96963260 -2.32959128 0.28080942 0.91527833 +C 11.11020760 11.60897800 7.69157720 -1.26936307 -0.14728714 -1.48125136 +C 11.02201540 10.50962320 8.70033780 -0.98312377 -1.51399685 0.75371014 +C 11.80928060 11.15876500 6.37003480 -1.81524245 0.68864239 0.08797241 +C 10.32267040 10.89671580 10.05263800 -0.32450225 0.97346722 -2.24245732 +H 7.94291880 8.26071480 13.75706280 0.18434056 0.08242893 -1.14396092 +H 9.09170720 6.78281420 12.17098220 -0.58881976 -2.02136617 0.21198960 +H 9.54295660 8.06716180 11.11873840 -0.21402846 -0.17891836 0.59436733 +H 7.13539440 8.89730820 10.84777100 0.13676108 0.03141183 -0.78084074 +H 6.70203300 7.38774160 11.73568840 0.08081444 -0.18133576 -0.23109660 +H 6.07585740 8.97935100 12.26854680 0.94543915 -0.53217486 -0.39773053 +H 10.53090760 7.71685520 14.02934560 0.32973270 0.11019929 -0.44803633 +H 10.93784600 9.12265120 13.01786860 0.08603089 -0.49346569 -0.23838153 +H 11.47563540 7.43894280 12.53891560 0.92048258 -0.37222595 -0.37951429 +H 8.64739900 10.44183140 12.11756860 -0.14977378 -0.29812630 1.20269828 +H 10.07979760 11.95619200 7.42464220 0.38364272 -0.09393519 0.05831353 +H 11.60232840 12.48388120 8.10511440 0.49084846 0.41436590 0.21516661 +H 12.02756120 10.14409580 8.89577200 0.52956366 -0.15677778 0.35150283 +H 10.48738980 9.58971900 8.29514660 0.35020178 0.87955610 0.06757496 +H 12.80766940 10.86610300 6.65834980 0.83705356 -0.50221603 -0.28994073 +H 11.21792380 10.34366580 5.87123160 0.63814615 0.24815840 0.55936039 +H 10.87071520 11.78855800 10.39620080 -0.33231817 -0.04767299 0.48456648 +H 9.23789680 11.18521260 9.79412180 1.23351147 -0.35422920 0.64069485 +H 10.38876620 10.07768300 10.75090200 -0.08084473 -0.27496266 0.48601790 +H 12.29415020 12.95131760 5.79062500 -0.20053941 -0.08287671 -0.37386594 +O 8.47435260 9.99267300 13.00344240 0.60126571 1.05716444 -1.88539589 +O 11.79557380 12.21358020 5.37598700 0.57745379 0.02307336 0.64708932 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=1.0 energy=-159.43835002 stress="0.000688944368348631 3.883691048302183e-05 -7.529163666098604e-06 3.883691048302183e-05 0.0009142353164962624 -0.0004580544369905713 -7.529163666098604e-06 -0.0004580544369905713 0.00035568041787768426" free_energy=-159.43835002 pbc="T T T" +C 8.57778960 9.15367300 12.01493160 -2.85806738 2.15083054 -0.15560266 +C 9.66008340 8.39973200 11.45530920 2.69366362 -3.30761396 -0.43545323 +C 7.19097180 8.71920680 11.45902980 -0.56239728 0.95319054 0.09289214 +C 11.07641160 8.79253980 11.98025360 -1.57369471 1.56170205 1.25993357 +C 10.98396500 10.48623240 8.20950120 -0.88236151 1.78416589 -1.27981583 +C 9.62572620 11.20940640 8.28725400 1.16286860 2.26739866 -1.14100790 +C 12.08565800 11.32420460 8.76614200 2.36628263 0.90752239 -2.51988762 +C 8.50589700 10.42994640 7.76104300 -2.44551040 -2.15248476 -1.68805315 +H 8.48499040 9.11337920 13.12249820 0.46679552 -0.08583599 -0.12697766 +H 9.49262980 7.28213200 11.72481780 0.20176647 1.33191173 -0.27513495 +H 9.66922480 8.38230440 10.33590600 -0.22515869 0.34216450 0.50285594 +H 7.15987400 8.70415820 10.35962780 0.26723706 0.12160363 -0.05947509 +H 6.92904120 7.71292620 11.77913320 -0.08447171 -0.36315809 0.31278146 +H 6.34000000 9.41833340 11.77112080 0.99302518 -0.68389760 -0.08119505 +H 11.09097100 8.67551040 13.10940820 0.03275240 0.25275041 -0.91990744 +H 11.32168900 9.86698780 11.72728520 -0.25730464 -0.89421650 0.27339594 +H 11.84001920 8.17985900 11.59746520 1.12663411 -1.03023511 -0.75123507 +H 8.04341000 11.10023480 11.95343640 1.53496288 -0.97245026 -0.68049565 +H 10.90010420 9.54420860 8.66535100 0.08057982 -1.55371885 1.10914733 +H 11.16978240 10.28095220 7.15023780 0.16665722 -0.07376233 -0.35884138 +H 9.70984560 12.23215320 7.71917640 -0.06978142 -1.44099167 0.78871265 +H 9.38289560 11.46287280 9.29785960 0.06152482 0.28819829 1.14427678 +H 12.22979040 12.36587340 8.21533960 -0.59892783 -1.71598862 0.71595521 +H 11.91398860 11.57055860 9.77073720 -0.01733882 0.17751434 1.88349980 +H 8.57355080 10.18139680 6.64056560 0.29382320 0.10964062 1.19134558 +H 8.41796420 9.42975540 8.31555760 0.02729330 0.97432586 -0.64315534 +H 7.47000880 10.89944460 7.80237580 1.05241454 -0.13047554 0.38793269 +H 13.56045740 10.49537520 7.73136380 0.10002543 -0.09188834 -0.45825932 +O 8.83672300 10.55472460 11.60939660 -1.76218477 0.64542035 1.05357791 +O 13.41428740 10.63319640 8.67433320 -1.29110764 0.62837782 0.85819036 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=1.0 energy=-159.45043687 stress="0.0007183800806089006 5.578896161608502e-05 -9.351143816166215e-05 5.578896161608502e-05 0.0001903119456628636 0.00010995173547847591 -9.351143816166215e-05 0.00010995173547847591 0.00042108139092875726" free_energy=-159.45043687 pbc="T T T" +C 8.45971580 9.14636600 11.92587860 1.25629248 0.52952978 -1.28791889 +C 9.61603680 8.29395100 11.47462040 2.00707634 1.23440913 -0.05933132 +C 7.16078940 8.59280520 11.47265840 -2.07246920 4.73236810 -2.82689023 +C 11.04251940 8.78429280 11.94234240 -1.39833104 -1.59390324 2.45779057 +C 11.02366400 10.57527600 8.33056620 -3.16605211 -1.23905823 -1.22539548 +C 12.37956140 11.11033340 8.32212880 0.22531810 2.24348804 -2.29039413 +C 9.81804140 11.61142440 8.34856980 0.96945784 -0.37453345 0.89370723 +C 13.44457240 10.09481000 8.21890600 2.41947537 -1.48633541 1.68565002 +H 8.47718000 9.17857140 12.98063380 0.05304592 0.26521289 1.80908671 +H 9.46709720 7.29114000 11.80484300 -0.18096333 -1.10868073 0.36148665 +H 9.69287960 8.28158180 10.39467120 -0.44601172 -0.10253186 -0.73481375 +H 7.12444800 8.58002660 10.31332040 0.03128049 -0.08405765 1.49948302 +H 6.93460500 7.66312740 11.82141120 -0.56896511 -2.84346652 1.23151460 +H 6.27781580 9.34986800 11.78633700 1.57096735 -1.59422601 -0.52546146 +H 11.05166760 8.77967220 13.10755980 0.18589962 -0.00662643 -1.56751161 +H 11.26496640 9.77281140 11.64503900 0.16928539 1.34287524 -0.57304923 +H 11.83095660 8.10525900 11.59718100 -0.01073896 -0.06752678 -0.03480135 +H 8.04401340 11.06580180 11.74222400 -0.98212672 0.93183044 0.43651158 +H 10.82799760 9.85990860 7.46874160 0.32426923 0.70177671 0.35037196 +H 10.87451720 9.89896600 9.16386700 -0.08211218 -0.17626813 0.84058410 +H 12.50293100 11.80634680 9.13497320 0.34767603 0.28480217 0.93551458 +H 12.44704040 11.80687820 7.41714100 0.09107874 -0.51169374 0.60495835 +H 10.14554660 12.36988100 9.13418040 -0.76720612 -0.43781387 -0.40664241 +H 9.76416760 12.17425700 7.39111760 -0.25287696 -0.40506209 0.24573024 +H 13.36496620 9.37998640 9.14551300 0.25968057 0.88514307 -1.40514732 +H 13.40646000 9.45231560 7.31106320 -0.16100323 0.33168796 0.29436642 +H 14.51363840 10.55512400 8.26858340 -1.53580130 -0.64230385 -0.09653311 +H 8.54006460 10.72576980 9.54928400 0.17609064 -0.36981689 1.57061498 +O 8.74892520 10.51764000 11.42131740 0.35116198 -1.64558056 -0.14607491 +O 8.52705300 10.97874000 8.63150940 1.18660185 1.20636192 -2.03740580 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=1.0 energy=-159.35051886 stress="0.0006973166101014174 0.00025343041130961936 -0.0001801002812386064 0.00025343041130961936 -8.302975356960096e-05 -0.00015566144628640933 -0.0001801002812386064 -0.00015566144628640933 0.0008919380119817563" free_energy=-159.35051886 pbc="T T T" +C 8.37442140 9.08060520 12.19975160 -1.03405813 -2.40119011 -1.91128285 +C 9.59286980 8.20631980 11.81363060 -1.59601856 -2.42281657 -0.89710966 +C 7.05407920 8.58831480 11.37725740 2.21168251 1.55691458 0.27357027 +C 10.78846640 8.41111400 12.65422840 2.62980065 1.79344188 0.61705165 +C 11.39371020 10.84262940 7.87705180 0.82292924 3.60902713 -0.68976453 +C 10.35145900 11.61131220 7.02600300 0.00580183 -1.53346167 -0.71632383 +C 11.20327000 11.11770700 9.32834460 -0.80998507 -2.41605502 1.50540559 +C 10.59552320 11.36639800 5.47737340 0.05568593 2.56026723 0.94899093 +H 8.13662900 8.96629440 13.25455160 0.01364670 -0.11670477 0.70814621 +H 9.26630700 7.06496700 11.90371840 0.34731156 1.92931091 -0.15540741 +H 9.83183220 8.33173780 10.71190440 -0.27307621 0.10999204 0.88147427 +H 7.22338160 8.69376280 10.28402720 -0.01271990 -0.20506838 0.41745570 +H 6.77527660 7.60713640 11.66920940 -0.17790036 -1.32175451 0.14737165 +H 6.25323140 9.23944380 11.66996020 -0.80761349 0.64178891 0.11445981 +H 10.55195400 8.32162960 13.75817220 0.34485526 -0.14126152 -0.87839076 +H 11.19314020 9.50611860 12.48596560 -0.63956815 -1.74898749 0.38180815 +H 11.68481520 7.74859720 12.35358860 -1.28034008 0.65610907 0.55646477 +H 8.02899060 10.96231640 12.10116780 -2.16375731 1.83405976 0.70684929 +H 11.39849920 9.83253320 7.69031220 -0.12629832 -2.75127655 -0.59928938 +H 12.40911900 11.25512760 7.53971000 -0.73894550 -0.50965225 0.44230653 +H 10.37158560 12.66465440 7.31035940 0.08738286 0.35917111 -0.23782446 +H 9.34950780 11.23735340 7.32368940 0.07445058 0.09247204 -0.21864503 +H 11.27137720 12.14655860 9.54227040 -0.14435042 1.81843518 0.28044349 +H 10.21727880 10.70811180 9.73950520 0.80027236 0.64966427 -0.65189880 +H 11.57966320 11.85552000 5.21673820 -0.58487109 -0.54985159 0.08738274 +H 10.63512960 10.32059140 5.22657480 -0.12633778 -0.63040754 -0.18576466 +H 9.82945420 11.93578300 4.87431260 0.44068279 -0.73506272 0.35587113 +H 13.02899860 10.68751320 9.84302760 0.58134285 0.01190408 -0.00276970 +O 8.71085760 10.37997500 11.88403100 2.44386914 -0.15999197 -0.99587970 +O 12.16425520 10.42724400 10.18317200 -0.34387389 0.02098448 -0.28470140 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=1.0 energy=-159.45343812 stress="0.00012780869308762793 2.8005988489330977e-05 0.00010312034132510543 2.8005988489330977e-05 0.0007464554934042389 -0.0003990159397537503 0.00010312034132510543 -0.0003990159397537503 0.0005996953316671441" free_energy=-159.45343812 pbc="T T T" +C 8.56171780 9.20555620 12.08401100 0.29146619 0.18602534 0.51794932 +C 9.71296560 8.31546340 11.60873040 -0.20702121 -0.75197628 -0.53606210 +C 7.22591200 8.81563660 11.42599040 -0.06507002 1.92156954 2.37021698 +C 11.08036900 8.70363560 12.15907340 0.19960729 1.62688395 -1.57590633 +C 10.79189240 11.11054280 8.35937060 0.68778696 2.10760840 0.03909872 +C 12.35208560 10.89748380 8.17900300 -2.16593567 -1.43867463 1.95472602 +C 9.91900020 9.97656720 7.95045920 1.54866197 -1.98819279 -1.79184753 +C 13.19722280 12.06028720 8.51202800 -1.11386013 3.60854866 -0.76091534 +H 8.51918020 9.08710460 13.23690700 -0.16910052 0.25598993 -1.26353715 +H 9.48652460 7.26713460 11.91939560 -0.04889364 0.32376427 -0.03575719 +H 9.72755840 8.26760360 10.46838740 0.02675477 0.27561910 1.05515805 +H 7.28422240 8.91759080 10.38361260 0.10730219 0.25863307 -1.81125890 +H 7.02948480 7.80807500 11.67996500 -0.53744829 -1.39865177 0.32243505 +H 6.38984120 9.47795660 11.84044160 0.75610898 -0.76140416 -0.49127412 +H 11.17106200 8.69609720 13.22849980 -0.26696379 -0.01488580 0.93752567 +H 11.31861400 9.77575980 11.80443460 -0.09882591 -1.37700257 0.46844696 +H 11.84196360 8.02065740 11.77892400 0.27325566 -0.05067333 -0.19895334 +H 8.15497280 11.04627940 11.60781000 -3.00818060 1.83226187 -0.59364828 +H 10.55259160 11.30555540 9.41687540 0.17107039 0.23053409 0.12797150 +H 10.50790300 12.06959300 7.78432780 0.19251653 -0.99598801 0.53268524 +H 12.48014240 10.54179380 7.20036840 0.50882320 -0.40240544 -1.87584137 +H 12.57907460 10.01252860 8.82129220 0.16698538 0.29811452 -0.07030815 +H 10.11054880 9.71248580 6.85159900 0.04811671 0.17765400 0.76885502 +H 10.18782340 9.07027020 8.51949100 0.26773935 -0.03286997 -0.00628421 +H 12.86988920 12.97200560 7.78740380 0.80741052 -1.68527086 1.28739717 +H 13.01215160 12.50297540 9.52587900 0.07334583 -0.54495408 -0.40362080 +H 14.26506780 11.94340140 8.38981900 0.50298157 -0.30268877 -0.12914640 +H 8.29874080 10.98411440 7.71634400 0.15917367 -1.83523158 0.94312438 +O 8.92740300 10.58329880 11.76149300 2.80562110 -2.30015914 0.82117564 +O 8.55453520 10.08625380 8.14945280 -1.91342849 2.77782243 -0.60240454 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=1.0 energy=-159.35876843 stress="0.00039052907268586706 3.8355415503014686e-05 -7.959922666723263e-05 3.8355415503014686e-05 0.0003121037865040853 -0.00011028280384704013 -7.959922666723263e-05 -0.00011028280384704013 0.0007413232190386984" free_energy=-159.35876843 pbc="T T T" +C 8.24088420 8.64623280 12.55771640 1.82145821 -2.15318943 4.17645614 +C 9.52866020 8.09881720 11.90727980 -1.36349960 -1.04597176 -1.48162759 +C 7.00575000 8.30110900 11.87705080 -2.45776848 -1.76861626 -2.66962296 +C 10.81988920 8.45398720 12.58852860 0.04213299 -3.12443529 -0.67535466 +C 10.91153900 11.08401020 7.74955760 0.01783831 -2.30877227 0.76266806 +C 11.08911380 11.54017820 9.22610640 0.01486498 -1.53936296 -0.98090017 +C 12.21985600 11.08677300 6.92995440 -0.83124207 0.45191671 0.53422807 +C 9.76841680 11.56320840 9.94373100 -1.24208889 2.96275324 -0.02773818 +H 8.23041460 8.15585860 13.65429740 -0.11216541 0.68757382 -1.82332149 +H 9.38326360 6.96866580 11.76470900 0.27943272 1.15265647 0.30405614 +H 9.48444200 8.49431140 10.86097700 0.35526150 -0.10237577 0.17609143 +H 7.00334460 8.71466800 10.81389260 -0.11704912 -0.00236190 0.88227595 +H 6.82057420 7.17739880 11.65587200 0.74828462 1.24562545 0.54882675 +H 6.05279400 8.58384940 12.37368920 0.55662158 0.37255649 -0.01084267 +H 10.83023060 8.02931000 13.57971700 0.02558257 -0.25456561 0.79556276 +H 10.90095780 9.46574540 12.67827680 0.52777393 3.10640323 0.18131336 +H 11.68464560 7.99873060 12.05661760 -0.25812857 0.40700704 0.09013092 +H 8.28529140 10.43369060 11.99512720 0.03641403 0.65670397 0.01476851 +H 10.45491340 10.01420920 7.74916100 0.82905544 1.17167714 0.05582778 +H 10.11025300 11.63645580 7.28736960 -0.34278143 0.89606306 -0.52567809 +H 11.58469700 12.51890640 9.19946240 0.09075893 0.04546696 0.46079791 +H 11.69879680 10.76141940 9.75664460 0.18909118 0.69766251 -0.35220395 +H 12.57617340 12.15605020 6.95324840 0.18203475 -0.60004380 -0.28725203 +H 12.96578160 10.44947300 7.48176620 -0.35626437 0.29631484 -0.84094219 +H 9.06251260 12.38773900 9.50919280 0.97507963 -1.16106715 0.50671129 +H 9.17946560 10.66629420 9.95820960 -0.10336528 -0.99230736 -0.31630444 +H 9.91924300 11.86445340 10.98644980 -0.01591775 0.01285535 0.26628391 +H 11.33616360 11.12511980 5.18674060 -1.22149763 1.00388790 -0.67216162 +O 8.34477140 10.01306400 12.87151340 -0.07724522 0.80872871 -0.48510716 +O 12.00734880 10.59785320 5.58405880 1.80732848 -0.92278333 1.39305821 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=1.0 energy=-159.54468463 stress="0.0006698166769305039 0.000172156575260894 0.00034993352338399074 0.000172156575260894 -6.496587120839856e-06 0.0001749407689272406 0.00034993352338399074 0.0001749407689272406 0.0005912909648668868" free_energy=-159.54468463 pbc="T T T" +C 8.43298200 9.11404080 12.09784180 -1.30610792 -0.74169706 -4.54607357 +C 9.56291020 8.35513500 11.47541860 1.88999297 -1.24868319 1.69764350 +C 7.08500560 8.57192380 11.51966040 0.83446355 1.84197578 -1.58460295 +C 10.93616180 8.76972000 12.14405180 -0.04847806 -0.42960413 -0.33436973 +C 10.99767280 11.08524400 7.82587560 -3.75550491 -0.77678012 1.77338055 +C 11.66159780 9.76352060 7.81210300 2.46182916 -1.44791165 -0.73881139 +C 10.84661420 11.63658820 9.26092960 1.27178778 0.02331162 0.64556502 +C 11.90781000 9.21915140 6.35783740 -1.57351031 0.58733073 1.17148792 +H 8.42384340 9.00384800 13.11222440 0.13544516 -0.10470679 3.28366873 +H 9.42753440 7.25815720 11.72038060 -0.01768132 0.74189228 -0.44670512 +H 9.60873640 8.47846080 10.39066400 -0.15217755 0.08011773 -0.17636366 +H 7.06765820 8.71146640 10.37711860 0.29929600 -0.34356717 1.28869848 +H 6.91712460 7.54883620 11.75221100 -0.39039928 -1.10416252 0.40009974 +H 6.29546080 9.24152380 11.84842460 -0.62881080 -0.08733798 0.44647210 +H 10.91280340 8.55044420 13.26280640 0.07591119 0.37353122 -1.14178071 +H 11.14116580 9.84465340 11.93747980 -0.11444228 -0.39987928 0.39391657 +H 11.79161000 8.19914440 11.68457980 -0.59319043 0.27087893 0.39926302 +H 7.98701380 11.01819780 12.16029860 0.10631083 0.03377552 -0.12331178 +H 11.50134100 11.79862840 7.26817080 1.04081271 1.54770150 -1.52048650 +H 9.89766100 10.96682740 7.42704540 1.67188801 0.27693398 0.26059840 +H 11.12938580 8.97443320 8.37145420 -0.09895540 0.26722109 0.12377886 +H 12.72190160 9.81988920 8.26850460 -1.28329869 0.07420954 -0.20053796 +H 10.38944860 10.86902140 9.95042940 0.21272326 0.57583122 -0.51512448 +H 11.89105060 11.85008680 9.65692640 -0.81751753 -0.22264920 -0.23565545 +H 10.92373380 9.11118000 5.85963400 0.28014802 -0.11830072 -0.06567293 +H 12.49859560 9.90890460 5.79255260 0.53602381 0.69285969 -0.55312642 +H 12.41667860 8.27913420 6.38431220 0.37062958 -0.93918268 -0.02106130 +H 9.24013620 12.60728140 9.49623620 -0.93342711 0.22041435 0.10888692 +O 8.60425020 10.45001520 11.66067880 -0.11139697 1.12399573 0.40768461 +O 10.14134020 12.90272300 9.35717540 0.63763653 -0.76751842 -0.19746048 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=1.0 energy=-159.69383646 stress="0.0005859538441718348 0.00020101262608562465 8.033990031369205e-05 0.00020101262608562465 1.1457513336347394e-05 -0.00015349166677841464 8.033990031369205e-05 -0.00015349166677841464 0.0005593965786072217" free_energy=-159.69383646 pbc="T T T" +C 8.48541140 9.00101220 12.42936400 -0.74544348 -0.65414262 -1.16771650 +C 9.56841340 8.10419360 11.81740620 0.77925051 1.31300666 2.05023007 +C 7.09604040 8.48606180 12.02582160 -0.58407893 1.15882990 -1.53993374 +C 10.96983580 8.59988820 12.30056300 0.79210296 -1.77721467 -0.53280059 +C 10.95305980 11.29879780 7.81999980 -0.52894605 -2.32878989 -0.68251435 +C 10.08134280 10.26648980 8.63845780 -0.37843790 2.91785776 -0.42490380 +C 12.43884060 10.97711160 7.90621640 0.00223843 0.08391393 0.99241500 +C 8.60244100 10.60440880 8.48659720 -1.64332722 -1.32174752 -0.96283295 +H 8.52548720 9.00176580 13.50908760 0.34764738 -0.11225867 0.89236026 +H 9.36734100 7.08965700 12.18578820 0.15376918 -0.17727132 -0.31382242 +H 9.52536020 8.19307680 10.74644440 -0.19023831 -0.24601816 -0.78767768 +H 7.01032680 8.50448920 10.88846480 0.18337016 -0.03854832 0.96858204 +H 6.88731920 7.45422380 12.31888020 -0.04555402 -0.05088490 0.39453096 +H 6.28989280 9.20059760 12.36119740 0.43390153 -0.71367370 0.08022917 +H 11.09121540 8.57332780 13.40782060 -0.17190357 -0.25850543 -0.39291630 +H 11.16984920 9.63616500 12.02025700 -0.01663243 0.08734843 -0.35044766 +H 11.76914360 7.89384160 11.82668380 -0.94342860 1.23517048 0.80017686 +H 7.98243680 10.87604000 12.25118060 -0.84002630 0.70144234 0.33859767 +H 10.59631640 11.26504260 6.76681360 0.28427891 -0.23862047 0.07657369 +H 10.70867600 12.29480420 8.09601800 -0.01444217 1.30760515 0.84938398 +H 10.31486540 10.33722340 9.70007800 0.30247139 -0.18734841 0.30328114 +H 10.24065500 9.29533420 8.26389520 0.45924378 -1.57766242 -0.39308838 +H 12.72280500 11.00021920 8.99572860 -0.03701623 -0.04679318 -0.38138451 +H 12.67331180 9.94041320 7.57198740 -0.13866675 0.50572841 -0.17429004 +H 8.29007360 11.60525820 8.79712660 0.27632282 0.22563731 0.21770832 +H 8.20115260 10.48230880 7.41388160 0.75512476 0.18147859 1.03507809 +H 7.96493440 9.87395940 9.06867860 0.50007664 0.59438733 -0.23466478 +H 13.04857160 12.72637460 7.44643540 -0.96883922 4.03776245 1.25705629 +O 8.70311580 10.33286160 11.94973260 0.85391875 -0.47533938 -0.39551018 +O 13.26086880 11.88944860 7.17914100 1.12326397 -4.14534969 -1.52169966 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=1.0 energy=-159.74926636 stress="0.0004589936093517612 1.7204002131947725e-05 -0.00012278341067152338 1.7204002131947725e-05 0.00042979682830233945 5.1703744096975404e-05 -0.00012278341067152338 5.1703744096975404e-05 0.00012371827639141644" free_energy=-159.74926636 pbc="T T T" +C 8.51663760 9.22477260 11.93080840 0.55596817 -0.90101365 -1.86958451 +C 9.72976740 8.35934380 11.42178100 -1.56319114 -0.76828398 1.39166470 +C 7.16551100 8.68512840 11.42861500 0.04810079 0.71420334 0.64628814 +C 11.06266240 8.73659780 12.07452380 -0.28931366 -0.32107501 -0.74465884 +C 10.92659680 10.70615000 8.62440560 -1.30668926 -0.51804927 -0.14397253 +C 11.81249200 11.92797980 8.75906240 -0.17030223 -1.75573889 2.84965048 +C 10.65222720 10.40731380 7.16719880 -1.36054324 -0.44848914 -0.31590754 +C 11.98024120 12.28916420 10.23867340 0.79930316 -0.86523527 1.76771673 +H 8.47577700 9.22418500 12.99730940 0.23837635 -0.01618177 1.38310138 +H 9.41299600 7.30909400 11.71040260 0.55427005 0.60393011 -0.23836469 +H 9.72242900 8.36673940 10.33157280 0.18913553 0.23211048 -0.32157828 +H 7.13547120 8.70474200 10.34644920 0.07955085 -0.22477141 -0.61602446 +H 7.00251740 7.65412240 11.80917300 -0.24806362 0.45940554 -0.10121980 +H 6.37495800 9.41782240 11.75127360 0.21700369 -0.79211214 0.05115116 +H 10.98498120 8.53967500 13.15948000 0.34719022 0.18433558 -0.20383222 +H 11.26940140 9.79137520 11.85277160 0.04995794 0.08359954 0.32865002 +H 11.88407400 8.15206480 11.60674880 -0.18598195 0.06705749 0.42490582 +H 8.10912980 11.14738820 11.78871400 -0.36254878 0.29316989 0.19488167 +H 11.38324900 9.79163960 9.06736880 -0.09226685 0.40163393 0.02366375 +H 9.89014600 10.82943680 9.11280980 1.34723234 0.07083350 -0.21225766 +H 11.34563580 12.73179280 8.34175840 -1.28745106 2.46547359 -1.84041942 +H 12.75618400 11.73312920 8.29666460 0.97562451 0.01217498 -0.46507713 +H 10.20165280 11.26555100 6.61645120 0.09977303 0.01734179 0.33158225 +H 11.52173660 10.11576560 6.61668760 1.13471673 -0.01336551 -0.37280643 +H 11.01625860 12.43371020 10.82567200 0.70201216 -0.15910427 -0.89473150 +H 12.50357680 11.40405280 10.76912240 -0.56218218 1.15398331 -0.51543206 +H 12.61418800 13.19046240 10.44162820 -0.29319937 -0.44456123 -0.31476334 +H 8.99165420 9.32506800 7.41855120 -1.47722975 0.41804857 0.92748171 +O 8.77030280 10.53661560 11.44403100 0.32270142 0.36648654 -0.30713192 +O 9.81533500 9.23985800 6.97202940 1.53804617 -0.31580661 -0.84297546 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=1.0 energy=-143.1718801 stress="0.00020040711856079532 -0.0005263970582587096 -1.0213605533595365e-06 -0.0005263970582587096 6.8405941378220374e-06 0.0002658931134491811 -1.0213605533595365e-06 0.0002658931134491811 0.0002462281966160619" free_energy=-143.1718801 pbc="T T T" +C 8.65461160 8.95050880 11.54272400 0.77996028 -2.60054424 0.13535321 +C 9.77566600 7.78607500 11.24632020 -1.06817035 2.63854345 0.23615054 +C 7.26630160 8.55190480 11.03810580 0.42573428 -1.12945709 2.57967653 +C 11.17044100 8.16167500 11.80515260 -1.13240203 -1.60792664 -1.06588993 +C 10.60943100 12.25854220 8.45709860 2.17969804 -2.07640525 3.31615983 +C 11.30221200 10.87559960 8.14767000 1.43895042 2.09038385 0.21954698 +C 11.43554100 13.45653660 8.22384760 2.97250950 -0.57013855 -0.18795792 +H 8.65202240 9.12977760 12.63714520 -0.17557428 -0.17102366 0.05736963 +H 9.38582920 6.92367060 11.74412480 -0.24917586 -1.05576720 0.21468440 +H 9.77818520 7.66921320 10.14397080 0.10460368 -0.22441057 0.29311949 +H 7.26662640 8.28533500 10.02168420 0.10266705 -0.19359863 -1.76001960 +H 6.94410160 7.61185860 11.60760360 0.04609919 1.15744270 -0.47752975 +H 6.59042300 9.38100760 11.23206460 -0.56918420 0.11125109 0.03657172 +H 11.09926860 8.31213620 12.86957040 0.21503000 -0.11280207 0.74237262 +H 11.48743960 9.07245820 11.34966580 0.61831672 0.81654839 -0.48178134 +H 11.82253560 7.30217820 11.51632200 0.12361971 0.67559504 0.47389133 +H 8.44562660 10.77646520 10.84807380 -0.36138498 0.24544477 0.03478213 +H 9.73145340 12.30451560 7.96026960 -3.16400691 0.07430266 -2.04780070 +H 10.30878420 12.18966000 9.55648020 0.29115770 0.17736657 -0.80057873 +H 11.62956600 10.91440980 7.08782640 -0.04782838 -0.27015509 0.12766962 +H 12.26326700 10.80814660 8.78164960 -0.82997121 0.10581277 -0.57177420 +H 11.76608840 13.51486080 7.17437160 -0.24587712 0.18625958 -0.15843098 +H 10.96841680 14.35823540 8.50990960 -0.72723407 1.33316196 0.29680092 +H 12.43462720 13.40796240 8.78075240 -1.03753110 0.01231062 -0.29724760 +H 10.10627780 9.83481680 9.26628340 0.20030212 -0.02145911 -0.85169337 +O 9.11586460 10.08491840 10.90644340 1.24024792 1.37831280 -1.08064790 +O 10.47873420 9.79009360 8.33232420 -1.13055612 -0.96904815 1.01720307 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=1.0 energy=-142.85024771 stress="-0.00019318869466803797 0.00016862996656704182 0.00015509482336343428 0.00016862996656704182 0.00014410755780764917 -0.00015739052531804363 0.00015509482336343428 -0.00015739052531804363 0.00015898071204709967" free_energy=-142.85024771 pbc="T T T" +C 8.61377680 9.05770880 11.54322300 1.10141453 0.45004950 -1.08960225 +C 9.75923880 8.15635240 11.01422060 -0.69607343 0.41955101 -1.55433958 +C 7.27334100 8.69285900 10.92101260 0.28061773 -2.01485749 2.42492785 +C 11.09805200 8.43409980 11.57657320 2.62061517 2.59902111 -0.34788831 +C 10.83775880 12.03529460 8.56733640 -0.02779686 -1.15886363 1.74204631 +C 11.28035680 10.56927500 8.24339920 -0.87808988 1.16264859 3.40691677 +C 11.53542360 12.56038320 9.89453880 -1.00449492 -0.86669122 -2.51196669 +H 8.67720400 9.03658400 12.64799040 -0.52324110 -0.17986252 0.00065645 +H 9.54078100 7.11774680 11.20934180 -0.54039055 -0.71034785 0.27795328 +H 9.77839440 8.20938500 9.88248560 -0.08075993 0.18258147 0.76615010 +H 7.28322120 8.76149540 9.85386300 -0.00242089 -0.01373350 -0.84479096 +H 6.99950540 7.64680640 11.30629800 0.31022942 0.85109435 -0.87337220 +H 6.50705060 9.28657980 11.37619980 -0.80570567 0.86561470 0.03279927 +H 11.10242420 8.36753020 12.64907540 0.00740775 -0.45170933 0.96996643 +H 11.46319940 9.55074180 11.43705220 -0.84972750 -1.72658669 -0.09470468 +H 11.97190580 7.84480800 11.17519880 -0.94162840 0.10075942 0.20579690 +H 8.31783000 10.97908180 11.45306000 -3.63874051 3.17989534 1.90921774 +H 11.10783240 12.64126920 7.73055720 0.12297275 0.84214036 -0.81280338 +H 9.71053720 12.07059640 8.71727420 0.98261917 -0.08375273 -0.19680993 +H 12.34485620 10.57286280 8.04082500 0.47483939 -0.23179318 -0.33141349 +H 11.09735720 10.00629160 9.24062580 0.46021422 0.36990445 -1.18784474 +H 12.59602500 12.54253600 9.81281240 1.24334422 -0.14314275 -0.11841236 +H 11.23442560 13.56115760 9.97678920 -0.41189948 1.83059036 0.49727779 +H 11.21759860 12.01578340 10.74317960 -0.45053747 -0.80717351 1.09212589 +H 9.65629520 10.01814880 7.39085580 -1.55105325 0.06863126 0.41974865 +O 8.94246320 10.42897520 11.12747400 3.75700002 -3.57680193 -1.74268243 +O 10.58019240 10.01394600 7.20616600 1.04128548 -0.95716556 -2.03895242 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=1.0 energy=-143.03011659 stress="0.0007273611066788074 -9.140128379034702e-06 -0.00021243611695572685 -9.140128379034702e-06 0.0004321498397937427 -2.266976033008408e-05 -0.00021243611695572685 -2.266976033008408e-05 0.0005487919113193442" free_energy=-143.03011659 pbc="T T T" +C 8.66528440 8.96189120 11.56730960 -1.74122063 1.71422768 -3.26820390 +C 9.80600420 8.15786140 10.95968100 -2.21662657 0.86152094 -0.53452672 +C 7.24410240 8.63084180 10.94939240 1.77097933 -1.85330162 -0.70964800 +C 11.06740080 8.46550220 11.64889680 3.19897534 -1.82207032 -0.68772854 +C 11.78436500 11.22408500 8.77245400 -1.72491725 1.71066864 1.28280248 +C 10.37331520 11.26610960 8.14584740 0.89769654 1.45293348 -0.14712655 +C 11.77372500 12.07800820 10.05205080 1.52841325 -0.16326859 1.36719437 +H 8.58878260 8.86519700 12.59790180 0.11192681 -0.49081420 2.43479710 +H 9.45538760 7.14721640 11.10038560 0.22147897 -0.98982300 0.04846882 +H 9.77981660 8.33634160 9.84586380 0.36506449 0.00218687 0.76578933 +H 7.28140900 8.75434520 9.81965980 -0.12657539 -0.06487287 1.10293557 +H 6.98428600 7.53951460 11.18611360 0.24926125 1.10110768 -0.34680771 +H 6.46915660 9.22711060 11.37919060 -0.69692223 0.73590642 0.35327711 +H 11.06618600 8.20831480 12.74162760 -0.08026056 0.28307456 -0.68577743 +H 11.39278120 9.49921360 11.47813000 -0.03035149 0.00741756 0.21934459 +H 11.89466680 7.76501920 11.13461140 -1.21333932 1.39534326 1.19974131 +H 8.16703600 10.93174340 11.58830520 0.05056162 -0.20348499 0.02326747 +H 11.97920520 10.22698860 9.05068420 0.54061940 -1.64071525 0.16636472 +H 12.57125560 11.61688700 8.13383620 0.11862143 -0.02951988 -0.59783603 +H 9.60225580 10.83915640 8.82343480 0.38854385 0.02019438 -0.21544799 +H 10.08931500 12.36605720 7.96961840 0.14904381 -0.96960045 0.12837235 +H 10.99971340 11.80083420 10.82484760 0.55449329 0.03635512 -0.75243379 +H 12.81108320 12.05886340 10.55974540 -1.24449085 -0.31226596 -0.42609861 +H 11.68423200 13.13855540 9.83799800 -0.44016978 0.49923379 -0.28107078 +H 11.01214480 10.84218380 6.28864200 -0.12900082 0.17538599 0.50672599 +O 8.93617760 10.40615340 11.29765640 0.13104380 -0.69448854 0.06991957 +O 10.36510820 10.52527460 6.95063040 -0.63284830 -0.76133070 -1.01629473 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=1.0 energy=-142.92408443 stress="0.0002443820206317169 1.888389807167008e-05 -0.0002461665866794803 1.888389807167008e-05 0.0005318895987725051 7.478636153120929e-05 -0.0002461665866794803 7.478636153120929e-05 0.0007077907861580002" free_energy=-142.92408443 pbc="T T T" +C 8.44154620 8.80253640 11.86677780 0.44593389 0.46817692 3.11963478 +C 9.51811200 7.85975740 11.55470540 1.04901119 -1.02376633 -2.25958548 +C 7.19235760 8.53839440 11.17852860 -3.56844594 -0.12437113 -2.43033352 +C 10.81772140 8.05904480 12.26525280 2.35886776 0.63412202 0.10190303 +C 11.63904240 10.98190700 7.90176720 0.98452444 -2.67713492 -0.47313817 +C 10.86574260 12.20416500 7.90496020 0.23642877 3.13725877 1.94603874 +C 11.25395480 10.06595560 9.08471980 1.48339041 -1.44124823 0.74806386 +H 8.26505700 8.65526000 13.00290580 0.07751676 0.50942200 -0.91342155 +H 9.12824420 6.84931300 11.66219160 -0.03789247 -0.48768011 0.33618538 +H 9.71558760 7.92451580 10.45129660 -0.08914069 0.04663592 0.34651063 +H 7.32417080 8.67209700 10.05765380 0.06234117 -0.15397116 0.79006441 +H 6.72971580 7.49019460 11.28010420 0.77277244 1.18961945 0.25508730 +H 6.33725100 9.29005080 11.40613900 1.19487123 -0.96669908 0.06146997 +H 10.72310120 7.90215360 13.34506540 -0.05300646 0.05794106 0.26037061 +H 11.26813000 9.10947660 12.11440760 -0.82006480 -1.22835789 0.17789137 +H 11.66235780 7.36019700 11.93051460 -1.14928054 0.54960524 0.18146272 +H 8.26034080 10.76791440 11.94375940 1.34500333 -1.06023977 -0.70969762 +H 11.44021500 10.44340820 6.91902680 0.14224304 0.29193586 0.80637035 +H 12.74838640 11.13107620 7.90993080 -0.47439008 0.24999789 0.07762059 +H 9.81301480 12.02861440 7.90972680 -1.15319575 -0.36334184 -0.35579785 +H 11.01120020 12.80702480 8.88297380 0.01287985 -0.89000321 -0.66863996 +H 10.19313220 9.77494120 9.10397100 0.06583071 0.09780438 -0.15358304 +H 11.89258720 9.08471880 9.08927440 -1.05851710 1.37197004 -0.28366727 +H 11.48241880 10.47885360 10.11068300 -0.24508364 0.15040978 -0.90057324 +H 12.08213940 13.30025000 6.87574160 0.70241694 0.19034914 -0.05205360 +O 8.96148520 10.11089820 11.60118460 -1.63704589 1.54594967 0.75113765 +O 11.14090340 13.11740040 6.85334760 -0.64796857 -0.07438450 -0.75932009 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=1.0 energy=-143.39479871 stress="0.00048439613331299465 5.085828799531064e-05 -0.00035875023548464954 5.085828799531064e-05 0.00014375898824749598 -1.1928247954621508e-05 -0.00035875023548464954 -1.1928247954621508e-05 0.0010486933638820953" free_energy=-143.39479871 pbc="T T T" +C 8.50450480 8.90761300 11.43407340 1.24853494 0.18734073 0.96406099 +C 9.62896280 7.86780460 11.36364060 0.53860358 -0.29946711 -0.79961521 +C 7.14828240 8.39398180 11.00320920 1.24987464 -1.95226557 -0.83748793 +C 11.01356260 8.33447380 11.87125060 -0.01669708 0.71870141 -0.03784805 +C 10.82446220 12.17868400 8.04358300 -3.44324886 2.15041298 -1.38850493 +C 11.43299880 10.97038080 8.56202440 2.51955754 -1.61631724 0.40779200 +C 11.62078320 13.45706140 8.24144260 -0.53811485 -0.47177483 0.85226365 +H 8.50351600 9.23604300 12.52413720 -0.30808161 0.09361373 -0.82654288 +H 9.34333680 6.93430040 11.88457840 -0.18254204 0.24283106 0.00349696 +H 9.75460540 7.59711700 10.29129560 -0.11969826 -0.06116541 0.20503809 +H 7.21599040 8.05453800 9.91682640 -0.15456304 0.23472414 1.06237881 +H 6.88717620 7.51038100 11.64611460 0.00280760 0.53746286 -0.47061460 +H 6.38781740 9.12336580 11.08105380 -1.10732234 1.04737309 0.17945462 +H 10.94201400 8.62327780 12.95559580 0.17837272 -0.04942505 -0.65899592 +H 11.35541860 9.23362420 11.25596780 -0.23540824 -0.95590627 0.78985970 +H 11.78425980 7.52516740 11.78268040 -0.52438690 0.48105418 -0.02152246 +H 8.19329780 10.64331760 10.65810200 -0.49389518 0.90954760 -0.27017245 +H 10.56723060 12.05451880 6.94309000 0.30012415 -0.00617745 0.81982493 +H 9.76453620 12.35974800 8.52932000 1.52217137 -0.49681044 -0.57588019 +H 12.43543400 10.74966040 8.04801260 -0.81689518 0.51380286 0.51698398 +H 11.64319480 11.08179160 9.64100200 0.29603296 0.23641181 0.17262588 +H 12.57079020 13.34622960 7.79449720 1.55839452 -0.05940355 -0.64720106 +H 11.17767200 14.35552960 7.83793380 -0.51438523 0.32881438 -0.30699703 +H 11.77621140 13.62287500 9.31004040 0.12548088 0.13152882 0.31282734 +H 9.95320420 9.85263140 9.11931500 1.36627699 -0.41344312 -1.61391982 +O 8.94268060 10.05143960 10.59688100 -0.04288953 -1.12586643 0.71214292 +O 10.70381620 9.78337780 8.38930300 -2.40810354 -0.30559717 1.45655265 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=1.0 energy=-143.20014325 stress="0.0005758455953122843 -8.835908486126375e-05 -5.957938641767004e-06 -8.835908486126375e-05 0.000559290585299246 -4.904815672616761e-05 -5.957938641767004e-06 -4.904815672616761e-05 0.0001389024200645732" free_energy=-143.20014325 pbc="T T T" +C 8.42557600 8.79335840 11.67431580 -0.63405715 2.28736174 -1.17029746 +C 9.62014480 8.04903680 11.15023020 -1.58683847 -1.34954427 -1.37096546 +C 7.09175140 8.48123040 10.97088100 0.85325554 -3.01688117 0.30406516 +C 10.88183300 8.30549460 11.85382220 2.47156611 -0.48114267 -1.59424068 +C 11.16659860 12.15206080 7.85027720 -0.38584354 1.67792915 0.25246568 +C 11.58531340 10.98981240 8.69787520 0.89455269 -0.96359048 0.13237486 +C 11.08376620 11.84369100 6.36709380 -1.35658833 0.49624560 -0.03395965 +H 8.34026280 8.67275280 12.75150300 -0.12466510 -0.21846190 0.58074153 +H 9.29452780 6.97211400 11.20371740 0.49272885 0.38381977 -0.04212148 +H 9.70670540 8.27142200 10.05876180 -0.02577751 -0.03923732 0.37277445 +H 7.14236580 8.57560240 9.87493860 0.20691425 0.18712359 0.10848349 +H 6.88605280 7.34215780 11.17686560 -0.01868647 1.69646983 -0.31882281 +H 6.25874140 9.04888500 11.34135820 -0.54269447 0.46294604 0.39459154 +H 10.81699760 8.12007280 12.88316860 -0.03136249 -0.47417745 1.86420601 +H 11.22895680 9.31366480 11.71660960 -0.05927030 0.97786288 -0.03816191 +H 11.76139900 7.71310420 11.41317620 -1.09784673 0.26159868 0.59251787 +H 8.02578260 10.77374880 11.82392120 -0.08980620 -0.04596466 0.05870592 +H 10.20313420 12.62916920 8.23617780 0.80884977 -0.75091240 -0.29250195 +H 11.91736920 12.94645300 7.99381840 0.13607292 0.19904357 -0.00679026 +H 10.78173180 10.24643460 8.64400940 -0.05032008 -0.31816346 0.32571537 +H 12.53876760 10.46873220 8.30733940 -0.99484803 0.66958845 0.14728929 +H 10.32017520 11.06218160 6.20786440 0.25177706 -0.12766093 -0.20196968 +H 10.74479040 12.72051480 5.75998020 0.23800763 -0.34028929 0.42296599 +H 12.04347680 11.53872600 5.99760720 0.69696363 -0.45255632 -0.44218303 +H 12.48483200 12.00394360 10.16649080 -0.89007684 -0.86438519 -0.22123479 +O 8.71987860 10.23355680 11.41024400 0.15292469 -0.62775523 0.22744404 +O 11.76834160 11.30646100 10.08889740 0.68506857 0.77073342 -0.05109207 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=1.0 energy=-143.07464811 stress="1.9828026191105932e-05 -0.00024032572002438747 2.2199961938178843e-05 -0.00024032572002438747 0.0005817560298280943 0.00020953490747628817 2.2199961938178843e-05 0.00020953490747628817 0.00012971976828386386" free_energy=-143.07464811 pbc="T T T" +C 8.54658020 8.96012520 11.78730160 2.70564401 -0.33641588 0.29601968 +C 9.72510740 8.08852700 11.25505160 -0.92564782 -0.67717102 1.52205281 +C 7.24592020 8.54034720 11.22554280 -2.04166727 -0.01180375 1.11905896 +C 11.11986540 8.43378300 11.74002000 -0.77176630 2.02794079 -0.78350850 +C 10.38136000 11.25622480 8.30728800 -1.98768795 -1.77464602 0.14007624 +C 11.83460840 11.38094500 8.18299760 1.50887815 0.61035198 1.96885715 +C 9.84302800 9.85890400 7.72476540 3.38826112 1.08710189 2.13067535 +H 8.55798520 8.86813020 12.92461640 -0.11516216 0.35380499 -0.84398626 +H 9.51054100 7.06206680 11.56564600 -0.20296144 -0.41507710 0.10529028 +H 9.62681060 8.07298140 10.19629260 0.17635779 0.15045299 -1.35972118 +H 7.18507580 8.60188760 10.16311180 0.27853462 0.21919745 -1.24294112 +H 6.97387620 7.48247480 11.46969940 0.14247216 0.58406651 0.21285989 +H 6.43069180 9.23493940 11.61417960 0.52079940 -0.79480644 -0.23635704 +H 11.14282860 8.49641820 12.82334960 0.16714718 -0.17870297 0.48374017 +H 11.31144220 9.48349660 11.36278160 0.35822852 -0.86876983 0.31602948 +H 11.85021820 7.73596820 11.35675200 0.47137257 -0.25407889 -0.10402677 +H 8.18073760 10.88246360 11.71770020 1.62147949 -0.73992002 -0.88672463 +H 10.05778500 11.41871040 9.36886000 0.23922979 -0.46328810 -0.53923519 +H 9.85319060 12.01649700 7.75927080 -0.17560290 0.88894604 -0.65106206 +H 12.39862840 10.70259240 8.85923660 -0.45121672 -0.15592849 -0.05950047 +H 12.23030120 11.14987720 7.21518840 0.23449088 0.13502417 -1.28866906 +H 10.38563160 9.09616540 8.34907120 -0.57239004 0.10877122 -0.65319761 +H 8.82497320 9.78793060 7.87439780 -2.45398898 -0.30030290 0.31061116 +H 10.10768300 9.74210260 6.69286800 0.19595622 -0.09379192 -0.84942715 +H 11.85197540 13.34923980 8.12055060 0.07179369 0.06030117 0.09399884 +O 8.93785540 10.29699100 11.34682300 -2.40074469 0.93338523 1.43753829 +O 12.27440820 12.67852880 8.69012340 0.01819067 -0.09464112 -0.63845125 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=1.0 energy=-143.41766409 stress="0.00022688138453705244 2.737039689051491e-05 0.00013059284930491978 2.737039689051491e-05 0.00041982998083203585 4.848735088969787e-06 0.00013059284930491978 4.848735088969787e-06 0.00017347144902240733" free_energy=-143.41766409 pbc="T T T" +C 8.47989560 8.92636900 11.66629060 2.10058481 1.44964928 0.29103846 +C 9.65956320 8.18170400 11.09632820 0.87770790 -0.84164568 -1.45338641 +C 7.20415420 8.63671400 11.00175960 -1.35038731 -1.37987425 1.79187322 +C 11.02857140 8.41277940 11.73092400 -0.75388411 0.19327635 1.49688630 +C 11.27928020 11.10474380 9.02523300 0.55432071 -0.52703203 0.43465890 +C 11.09860020 11.56528240 7.58014240 -0.98428908 -1.45799558 0.72490362 +C 12.43341920 11.85437380 9.73541100 -0.26594051 0.67705527 -0.45465507 +H 8.48080980 8.71044620 12.74261940 -0.36864776 0.00631260 0.34132068 +H 9.48258160 7.09136720 11.10596120 -0.29791875 0.01078212 0.22122005 +H 9.75483440 8.39010540 9.99319540 -0.23302750 0.16757759 0.57174470 +H 7.24975900 8.80795560 9.97315820 0.08021881 0.49941189 -1.99220694 +H 6.97943520 7.54347520 11.14615660 -0.11843576 0.65935776 -0.04295697 +H 6.38846960 9.23040720 11.45825400 0.01089009 -0.20549030 -0.19714843 +H 11.01669640 8.17845240 12.82495620 -0.01036603 -0.36954111 -0.46996199 +H 11.32258820 9.44510640 11.75678340 0.06379808 0.98258829 -0.40997646 +H 11.82332340 7.86980600 11.24999320 0.40283911 -0.57561683 -0.31047382 +H 8.13895280 10.90877760 11.81486700 -0.07732145 -0.00867056 0.04315212 +H 10.33563640 11.22236860 9.55604360 -0.30460878 0.27996593 0.26204434 +H 11.46220560 9.99737420 9.10124640 0.08800148 0.51116031 -0.34196727 +H 10.85883220 12.60546920 7.59934760 -0.00331861 1.12161258 -0.27575793 +H 11.99511900 11.34464600 7.02157040 0.68613060 0.15585101 -0.57703059 +H 12.23364940 12.96846180 9.73031440 0.21602023 -0.83371920 0.00366144 +H 12.58662540 11.55702820 10.78143160 -0.19980162 -0.11288754 0.01021716 +H 13.39389500 11.67882540 9.21147200 -0.16839657 0.11014663 0.05446916 +H 10.09077120 9.97357880 7.05752380 -0.16971014 0.08976753 -0.11170117 +O 8.87133140 10.35316160 11.49627540 -0.34111623 -0.58975393 0.12662299 +O 9.94723920 10.93322900 6.94024500 0.56665842 -0.01228814 0.26340992 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=1.0 energy=-142.84625656 stress="0.00029819155004361927 0.00019101956427699238 6.766767695428352e-05 0.00019101956427699238 0.00039587231630137145 0.0001556010846516529 6.766767695428352e-05 0.0001556010846516529 0.00034475318315667185" free_energy=-142.84625656 pbc="T T T" +C 8.61947060 8.97964640 11.59104840 -0.60784191 0.33980484 -0.83252376 +C 9.69876380 8.06881620 11.03697140 0.68891380 0.20981640 1.22681534 +C 7.26297060 8.68768760 10.99089900 0.04426699 -1.44058872 -1.66327593 +C 11.03682120 8.30110180 11.77197440 0.95144802 -1.92972764 -1.81820496 +C 11.64581780 11.87418700 8.61594820 -0.95687794 0.91804847 -0.90360784 +C 10.61105680 10.77062260 8.16778040 2.44150879 0.51380361 -0.37545681 +C 12.24951740 11.62192140 9.97112700 1.82863089 -1.76976300 0.30188944 +H 8.51540800 8.81474660 12.65286140 0.27588276 0.13825496 1.02168828 +H 9.42155360 7.01291740 11.18027900 -0.26687940 0.07344493 -0.17935653 +H 9.81389640 8.28470160 9.98532300 0.03893692 -0.03808697 -0.72671358 +H 7.32944860 8.75893200 9.86005620 -0.11593597 0.01200294 0.89640227 +H 6.91875800 7.63378700 11.21217080 0.30949099 0.76390920 -0.03571296 +H 6.48729440 9.35724920 11.31733860 -0.52660037 0.57525009 0.35654632 +H 10.95681840 8.07453200 12.82806860 0.05689592 -0.21607313 0.47677588 +H 11.34160760 9.31479860 11.64778380 0.38076869 1.04049649 -0.01873645 +H 11.87543400 7.63186920 11.27078600 -1.39056424 1.08749397 1.07751308 +H 8.29651280 10.95574880 11.65091760 0.11735028 -0.21907073 -0.04540230 +H 12.42529640 11.93811800 7.81817560 -0.28969364 0.11849044 0.38647814 +H 11.11133600 12.88913880 8.66054460 0.43768285 -0.98334030 -0.29930768 +H 11.20006260 9.79844320 8.13044860 -0.74735524 0.74768604 -0.38787220 +H 9.92046040 10.68576860 8.96982040 -1.35828171 -0.23814398 0.75202968 +H 12.81126860 10.58149520 9.90985640 -0.78683915 1.70881628 0.37086756 +H 13.00898520 12.38776280 10.30315700 -0.56367272 -0.53316416 -0.43543889 +H 11.50637620 11.52793060 10.77041900 -0.19355794 -0.00059306 0.01694152 +H 9.60429540 11.79857900 6.92423120 -4.45864324 7.68109351 0.52182845 +O 8.99158180 10.36627840 11.29634580 0.04503206 -0.41000710 0.27790318 +O 10.03405760 11.05920060 6.88266280 4.64593451 -8.14985338 0.03793075 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=1.0 energy=-143.23783694 stress="0.00022791012255419875 -0.0001558893175430862 -0.00024177599708487772 -0.0001558893175430862 0.00046082119812192933 0.00044398860323202643 -0.00024177599708487772 0.00044398860323202643 0.00040163249896799395" free_energy=-143.23783694 pbc="T T T" +C 8.54079960 8.96265520 11.75322640 1.82322974 -0.77074213 -3.68808814 +C 9.78892740 8.19963540 11.05181200 -1.47433219 3.00627982 0.47900851 +C 7.29182800 8.58718800 11.01044860 -2.36527381 1.83344461 0.15277997 +C 11.08030620 8.52982120 11.77247900 0.62587512 -1.37894184 0.08195581 +C 11.46226980 11.84225540 7.64495280 -0.05681221 2.11503152 3.57446839 +C 10.78237420 10.90222820 8.63713480 -0.71325453 -0.23458233 -0.72670577 +C 12.81721640 11.39576060 7.26935420 0.45051284 -0.90527219 -2.53360278 +H 8.51054040 8.72727760 12.76514360 -0.20228206 -0.83953681 2.25746041 +H 9.51306980 7.18120800 11.06329860 -0.00906346 -1.64074010 0.05539373 +H 9.77971560 8.54761320 9.97956460 0.13656169 -0.24831778 0.72446053 +H 7.24024320 8.90635180 9.92755980 0.61646043 -0.49501453 0.74954466 +H 7.02157140 7.53280540 11.13169740 -0.02921971 -0.07604143 -0.06495676 +H 6.42497860 9.23614520 11.45326900 0.90087978 -1.13882980 -0.40362184 +H 11.02044200 8.17880940 12.84931880 0.18806509 0.35382159 -0.87667050 +H 11.34482720 9.59870520 11.74900680 -0.11654146 -0.18289093 -0.03995415 +H 11.87257020 7.92501360 11.24612600 -0.12962766 0.60025249 0.63690409 +H 8.09687480 10.87036600 11.97089400 0.13745569 -0.09165842 -0.02452013 +H 10.78288120 12.02228820 6.86179800 -0.78347651 0.14248599 -1.58963557 +H 11.52440560 12.87768360 8.21005980 -0.08366278 -1.49310837 -0.89145265 +H 10.67540260 9.89017420 8.13557880 0.03285165 0.47563980 0.44411492 +H 11.40753080 10.80213520 9.51823000 0.35930630 -0.23365459 0.50246087 +H 12.72779560 10.45088140 6.67148860 0.17049732 0.16048894 0.41500289 +H 13.29206400 12.07285640 6.53941640 -0.01335705 0.20581017 0.16468102 +H 13.54006120 11.21749860 8.04314720 0.24716765 -0.04758098 0.90386868 +H 9.22235040 11.08175440 9.85316440 -0.05184727 -0.42969647 0.71889135 +O 8.84778700 10.34107120 11.63321940 -0.12517294 1.10016295 -0.08626086 +O 9.49436520 11.43626120 8.99767300 0.46506033 0.21319082 -0.93552669 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=1.0 energy=-160.0165011 stress="0.00015568551354559873 -0.0002507237184620888 -0.0001654087299486826 -0.0002507237184620888 0.00019080327726125315 -0.00037484945929377024 -0.0001654087299486826 -0.00037484945929377024 0.00045300532449262415" free_energy=-160.0165011 pbc="T T T" +C 9.97323080 8.53884680 8.37959160 0.84464738 -0.80970581 -0.22473706 +C 11.14557860 8.07441540 7.46736980 0.01012017 2.05040955 -0.41435863 +C 8.67244440 7.91966540 7.95629180 -0.72992212 -0.54454787 0.17713987 +C 12.53650240 8.56300780 7.95765700 -1.27766078 1.53924155 -0.40228403 +C 10.06092700 11.18117400 11.79319640 0.73636177 -0.35121050 3.14286676 +C 9.15656600 12.32005440 12.30014500 -1.86660516 -2.42744357 -1.02947477 +C 11.22886360 11.65753980 11.01637240 -1.33571876 -0.49363331 -3.34978845 +C 8.08076140 11.84332620 13.30929820 0.58050077 0.12636858 1.07048509 +H 10.20171580 8.15007640 9.43893980 -0.02887194 0.66120870 -0.71543932 +H 11.10451380 7.00733300 7.37317860 0.09495733 -0.96989595 -0.04610938 +H 10.96048440 8.51373120 6.43300240 0.02027137 -0.44231474 0.87379930 +H 8.41966840 8.16398200 6.93745820 0.03280196 0.27472449 -0.79457575 +H 8.64312340 6.83334140 8.03407720 0.33293580 -0.48565703 0.02489604 +H 7.81292400 8.23958620 8.54601940 -0.10348922 0.40582160 0.40990171 +H 12.68927040 8.21221660 8.95778560 0.50240371 -0.57324964 0.84990197 +H 12.57645640 9.69967140 8.04619420 -0.24879345 -1.07318327 -0.26603362 +H 13.32944000 8.27549520 7.27930500 0.42434652 -0.33036233 -0.14533358 +H 9.46453660 10.19840620 9.13531040 -0.28936291 0.68107227 0.46772152 +H 10.46641820 10.67443320 12.74447080 -0.26210926 0.46333143 -0.69237767 +H 9.72966740 13.10508920 12.66345400 1.35442650 1.58404095 1.01595426 +H 8.65131980 12.71014780 11.41043320 -0.24161179 0.18202494 -0.27582379 +H 10.84069620 12.16606260 10.06160620 0.47122140 -0.42979057 0.93563537 +H 11.79326660 12.35833580 11.53075080 1.36675343 1.42676571 1.23141406 +H 11.84368280 10.82716880 10.64815500 0.19727137 -0.05810574 0.14566208 +H 8.54413620 11.52052080 14.29537420 -0.14003171 0.23656802 -0.84931381 +H 7.51318740 10.95756960 12.95896580 0.05417345 0.49735656 -0.13334705 +H 7.40661760 12.68397860 13.60096040 0.08755597 -0.47703773 -0.37321797 +H 9.68759020 9.33501440 11.10708240 0.31306040 0.13314530 0.24407203 +O 9.87162920 9.95884420 8.28866460 0.38723146 -0.34596300 0.19883234 +O 9.28584240 10.21949780 11.13256760 -1.28686367 -0.44997862 -1.07606753 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=1.0 energy=-159.67420742 stress="0.0003988305482081842 0.0001127561516343904 0.0002108650230030869 0.0001127561516343904 4.4798974762321045e-05 0.00019679575017301365 0.0002108650230030869 0.00019679575017301365 0.0005426832152661506" free_energy=-159.67420742 pbc="T T T" +C 10.05344460 8.81300280 8.24028700 1.69760159 -2.39457784 -0.29663215 +C 11.22449120 8.10125700 7.37734680 -1.42558006 -1.21128558 3.03633476 +C 8.66548600 8.32451140 7.85700540 2.57331103 -2.94977385 -3.26009859 +C 12.62577980 8.46459240 7.90913780 -0.59922231 -1.02316736 -0.92769380 +C 9.17890300 11.39266680 12.51800240 0.11298797 -1.05565974 0.62003990 +C 9.85591380 10.30528440 11.73870540 -1.74325308 -1.77097565 -1.27634541 +C 7.71475720 11.10492820 12.79513660 -1.32136533 1.14550416 -2.40009557 +C 11.31791560 10.45868040 11.49036440 0.80931104 -0.40860909 0.75468934 +H 10.27562580 8.54150280 9.32178380 -0.24837641 0.24996594 -0.58535930 +H 11.00181940 6.98893540 7.46711640 0.46273501 0.81444764 0.05409390 +H 11.02528400 8.31330260 6.36732600 0.03937481 0.72094884 -1.72315950 +H 8.49861840 8.49717400 6.74209660 0.15785597 -0.06705862 1.00785329 +H 8.53608240 7.19734820 8.00322760 0.26350498 1.16993943 0.02366211 +H 7.93671400 8.79558380 8.35495480 -3.00811388 1.97662899 2.15955833 +H 12.71818140 8.13562180 8.95910380 0.12033153 0.19812954 -0.15485709 +H 12.76523200 9.53330140 7.80036280 0.25171829 0.45507501 0.18536684 +H 13.37828760 7.92842300 7.28627800 -0.08848567 0.28587661 0.39514990 +H 9.64248220 10.66885680 8.54866080 -0.11739488 0.34909882 0.14139050 +H 9.71675180 11.41953620 13.46213960 0.29053197 0.33429310 0.87240169 +H 9.65450100 9.31719520 12.22710040 0.11336454 0.46722771 0.00519432 +H 9.25565240 10.20197920 10.76457320 0.72890794 0.18980959 0.70726854 +H 7.17457200 11.01430360 11.76642800 0.68440894 0.14039177 1.30324814 +H 7.47477040 10.19549680 13.30992380 0.20541168 -0.71893173 0.64426734 +H 7.20875380 11.95770420 13.29615780 0.23070490 -0.24557694 0.05412095 +H 11.85282020 10.49491840 12.46775460 -0.06263865 -0.18221807 -0.28480813 +H 11.55341640 11.39399340 11.01303240 0.13420635 0.52135218 -0.59804103 +H 11.71412980 9.60612040 10.90753580 0.01187293 0.30741114 0.08131288 +H 8.96948940 13.34508460 12.25839600 0.83322119 -1.42186481 -0.90661765 +O 10.25103540 10.15930000 7.99274100 -0.06638435 1.42937022 -0.07054009 +O 9.41047540 12.55811340 11.78084640 -1.04054805 2.69422857 0.43829560 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=1.0 energy=-159.37632127 stress="0.00013393871013599553 0.00031410946425414226 0.000303678548097311 0.00031410946425414226 -0.0001514554805317504 -0.0001587723704724777 0.000303678548097311 -0.0001587723704724777 -0.000736820631804341" free_energy=-159.37632127 pbc="T T T" +C 9.84230120 8.52957980 8.55659800 -0.79304478 1.02505964 -2.97135795 +C 11.05382060 8.08849440 7.71118940 -0.06981645 4.02353753 -1.29749492 +C 8.53387340 7.81770260 8.06177320 1.79835995 -1.19080280 4.93405293 +C 12.39906200 8.79476640 8.13892200 -2.36143754 -4.31006472 2.42519661 +C 9.21683880 11.43861600 11.98923040 -1.51110671 1.29515911 2.24544250 +C 10.70380100 11.62911220 11.85239760 0.17612403 -2.93549335 0.48204921 +C 8.80127200 10.84141900 13.40008020 2.65738937 0.46937397 -0.09146120 +C 11.12819840 12.29053940 10.61781300 1.37933811 0.45997603 -1.08757052 +H 10.09853980 8.34355500 9.55460620 0.01255137 -0.59059837 2.06673965 +H 11.08634940 7.05344800 7.72317540 0.41410156 -2.38528351 0.05787856 +H 10.84581460 8.42137880 6.63350020 0.07920714 -0.49947940 0.98437475 +H 8.32074580 8.00214960 7.10182200 -0.70006582 0.88655577 -3.88022504 +H 8.65432780 6.72813960 8.23160520 0.03202646 0.06865916 -0.29116355 +H 7.68828200 8.07338840 8.70541760 -0.20364867 0.35961854 0.04989478 +H 12.56465460 8.44283600 9.20667820 0.22485785 0.38295981 -0.76750591 +H 12.29992880 9.79779520 8.17469780 -0.36907850 3.57913475 -0.15749032 +H 13.19787500 8.46423080 7.56276720 1.69203107 -0.53261723 -1.25623395 +H 9.29642960 10.23965460 9.22360820 -1.79112427 1.48323563 3.90700384 +H 8.71096460 12.43815640 11.89560200 0.31519221 -0.11786878 0.19983204 +H 11.12793260 12.12360620 12.71181260 -0.09930272 0.43433221 0.72253608 +H 11.11519420 10.56301880 11.92336020 -0.09602788 0.89557442 -0.18132214 +H 9.31464140 9.83090040 13.48790520 -0.55617543 0.86905504 0.11378571 +H 9.18631340 11.53139960 14.23980020 -0.50709912 -0.92044734 -1.00174358 +H 7.74229160 10.72607380 13.50217520 -0.95714359 -0.09051995 0.02263215 +H 10.70795540 13.26778540 10.55801320 -0.70481567 1.13973950 -0.23594432 +H 10.92716040 11.76018260 9.70346120 -0.56593693 -0.47519715 -0.54678791 +H 12.20740380 12.47332320 10.54639540 0.29860002 -0.11903542 0.38773286 +H 7.74636580 10.57187580 11.06985540 -1.71380518 -0.07713322 0.24207160 +O 9.65412360 9.99025660 8.42966960 2.06095834 -2.29859549 -3.88544737 +O 8.67785960 10.64121820 10.96776860 1.85889179 -0.82883439 -1.18947459 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=1.0 energy=-159.57033533 stress="-7.2888780477703505e-06 -0.00011263114668961721 -0.00016400879690080171 -0.00011263114668961721 0.0009564618719968781 -3.892634506728661e-05 -0.00016400879690080171 -3.892634506728661e-05 -2.0046572633148738e-05" free_energy=-159.57033533 pbc="T T T" +C 10.09740900 8.65587520 8.31079300 -0.48837574 1.51598882 -0.98102733 +C 11.25582740 8.07874580 7.56938300 -1.15765521 -2.52789933 -0.62528627 +C 8.73799380 8.12559740 7.88840820 -0.72253154 0.21922210 -0.82508243 +C 12.58834940 8.44101600 8.06950140 1.53573318 2.14311608 1.29253513 +C 9.98775120 11.11071600 12.31575480 -3.52771369 -2.61936086 -2.90534562 +C 9.24916280 11.63509400 10.99243140 0.45729861 1.78547351 2.23785035 +C 10.75258740 9.80504260 11.98936240 -0.58536273 0.22548328 -0.54910599 +C 8.49695100 13.01921080 11.24511400 1.87211236 -3.30576508 3.33568364 +H 10.19022400 8.45803040 9.35326400 0.34033225 -0.03542412 1.43291677 +H 11.13211880 6.93281260 7.59998220 0.13314591 1.13989915 -0.00270704 +H 11.10008740 8.32688960 6.51518360 0.21076706 0.18583241 -0.33206458 +H 8.57908820 8.31341960 6.77536640 0.10571612 -0.31477080 1.03495557 +H 8.67511600 7.02544960 8.10162620 -0.10580309 0.65872755 -0.15573515 +H 7.90113780 8.66550760 8.43228480 0.70322705 -0.56442167 -0.36903922 +H 12.77531700 8.12170920 9.13748140 -0.26535949 0.20596581 -0.74625815 +H 12.74019660 9.58805340 8.03902260 -0.23181970 -1.43339938 0.12540077 +H 13.39764240 8.03088180 7.47296540 0.27240697 -0.29464578 -0.28188951 +H 9.44750320 10.49412200 8.57488320 -0.13949489 0.36732291 0.11578208 +H 10.58720880 11.85141660 12.69064780 1.99172674 2.13968514 0.96495517 +H 10.04394640 11.84959800 10.29958520 0.42983105 -0.23677614 -0.88951726 +H 8.51266740 10.92155800 10.64143700 -0.03658707 -0.59730662 -0.19022452 +H 10.06167700 8.99610120 11.59703840 0.39466664 0.81258674 0.45481660 +H 11.47143500 10.02060760 11.15816940 -0.03950046 -0.25328633 0.69450108 +H 11.22477240 9.43167380 12.90883120 0.37593828 -0.13012090 -0.18425893 +H 9.19963940 13.72016280 11.67861280 0.22416086 0.56362075 -0.07700770 +H 7.74296760 12.79175140 12.00722720 -0.24793638 0.28350743 0.01177192 +H 8.07024100 13.30963420 10.38453720 -1.59678310 1.50230358 -3.21225408 +H 9.29478040 10.45762440 13.98639780 0.78638389 -1.09268306 2.10644513 +O 10.19269620 10.13112740 8.07297740 -0.16741147 -1.27288473 0.28127311 +O 8.90405200 10.87083080 13.24950660 -0.52111243 0.93000952 -1.76208355 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=1.0 energy=-159.6439046 stress="6.461015512029621e-05 -0.00020841841384083192 -0.000309604455314244 -0.00020841841384083192 -1.3243770833083924e-05 0.00010352823642950015 -0.000309604455314244 0.00010352823642950015 0.000609479689893625" free_energy=-159.6439046 pbc="T T T" +C 10.21679160 8.82693120 8.34476680 2.04847137 -0.96346257 2.08780452 +C 11.35946160 8.03439380 7.64287540 -2.31827234 -1.82521901 0.27412939 +C 8.84353160 8.29843360 8.07129240 -0.15271885 1.19656749 0.04977336 +C 12.71295600 8.40225240 8.06002140 2.02479193 -2.36304549 1.68839238 +C 9.34542580 11.21542380 11.28874120 -2.43647068 0.00075355 1.03540819 +C 9.67572320 11.90874680 12.55706800 -0.19465491 0.95385203 2.30774050 +C 8.49941300 12.07357640 10.38770840 -0.06920192 2.07009249 -0.51378604 +C 10.52302480 11.09409160 13.53131920 1.54906880 -0.62628914 0.65551210 +H 10.38108560 8.70894900 9.51444900 -0.01599113 0.12060290 -1.56220581 +H 11.13955800 6.93166140 7.89067600 0.34539651 1.10870550 -0.37736348 +H 11.24667920 8.12708420 6.55175040 -0.17826747 0.09893935 -0.08685872 +H 8.69520420 8.31478480 7.00599260 -0.56718602 0.08939175 -0.81603926 +H 8.71247380 7.29648920 8.42097860 0.00918387 -0.93517645 0.39864041 +H 8.11174280 8.94138900 8.60142080 -0.11457081 -0.15865260 -0.35030992 +H 12.88428340 8.21437020 9.15971180 -0.30600371 -0.00409973 -0.55505616 +H 12.90738180 9.41399980 7.95818140 0.52539825 2.32978008 -0.62024544 +H 13.53298140 7.78809620 7.57441100 -0.77780569 0.62213008 0.10789320 +H 9.74305920 10.67054020 8.36791780 -2.08626126 1.80421073 1.05729624 +H 10.21904860 10.81364520 10.86949080 1.74197149 -0.26320793 -1.25856916 +H 10.21104840 12.83559760 12.33779520 0.16209546 0.31007429 -0.14609049 +H 8.74752920 12.22996860 13.14242200 0.59772599 -0.33996762 -0.96534537 +H 7.58247220 12.54531560 10.89815140 1.09014213 -0.94590245 -0.43937285 +H 9.08404340 12.96749180 9.99240280 -0.37201949 -0.79967566 0.30876615 +H 8.17946680 11.51271580 9.50536620 -0.32691226 -0.10644448 -0.20123356 +H 11.48883340 10.76825400 13.02173200 -0.70022654 0.39639976 0.50631378 +H 10.07024800 10.13659760 13.87289160 -0.19159847 0.45985816 -0.29639603 +H 10.81977200 11.64160580 14.49376820 -0.38113984 -0.33790635 -1.23576787 +H 8.25044860 9.52705820 10.98075940 0.39825990 0.58177891 0.33526344 +O 10.43796720 10.18268720 8.00363480 1.58523730 -1.09674502 -1.30219097 +O 8.56737340 10.09584280 11.72466120 -0.88844161 -1.37734253 -0.08610253 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=1.0 energy=-160.00513359 stress="0.00097814084892681 -7.89360600810984e-05 -5.617776394406366e-05 -7.89360600810984e-05 0.0008097511180460237 0.0001444013768497501 -5.617776394406366e-05 0.0001444013768497501 -1.7136806044698465e-05" free_energy=-160.00513359 pbc="T T T" +C 9.97418960 8.64695780 8.49046320 1.22703458 -0.36133057 -3.18049525 +C 11.12256300 8.05427320 7.60319600 1.30203806 0.04321944 1.09483076 +C 8.68285520 8.04286160 8.06959060 -1.15973578 -1.11735349 0.08514159 +C 12.53031040 8.58077420 8.07653600 -0.49023624 -0.52515801 0.80656820 +C 9.96643940 11.35631180 11.34707740 -0.30323957 -0.56731928 -2.00702077 +C 9.77862720 11.27966500 12.78666220 -2.82616238 -0.91925389 2.82025880 +C 10.50203640 12.66545940 10.86552860 -0.12688985 1.86260166 1.13544530 +C 9.20201240 9.88868840 13.29850360 0.91419621 -1.00552409 -2.51604901 +H 10.15718460 8.36258360 9.48210700 0.54716728 -0.21668124 2.12980132 +H 11.15437420 6.93710800 7.66539320 -0.27241759 0.50475485 0.02349477 +H 11.01409220 8.31685960 6.54038780 -0.37085182 0.11454870 0.04452575 +H 8.47617220 8.21736140 7.00924980 -0.01320794 0.10690378 -0.19016136 +H 8.67584120 6.91931280 8.23132020 0.01998607 0.93609617 -0.04895198 +H 7.86000500 8.47501080 8.65686280 -0.19089412 -0.06470652 0.00538559 +H 12.75672820 8.24330160 9.13539280 -0.44666435 0.43605422 -0.64540325 +H 12.57278480 9.68937380 8.03777060 0.08499832 -0.44456028 -0.04864389 +H 13.35143220 8.11805480 7.51492520 0.00091771 0.21511546 -0.40742977 +H 9.41635980 10.47595380 8.96930180 0.75473359 -0.46655087 -0.93543285 +H 10.69365000 10.58542080 11.04499600 -0.24441116 -0.30324360 -0.19232144 +H 10.71321920 11.43921520 13.30377080 0.57334149 0.34863494 0.29392679 +H 9.00085500 12.03677540 13.17703220 1.10971707 -0.41601535 -0.59747536 +H 9.76257420 13.50075300 11.11107320 0.74519888 -0.65716445 -0.04960916 +H 11.48468460 12.92006100 11.36291900 -0.78258703 -0.18478572 -0.34130219 +H 10.63898420 12.70969880 9.80306880 0.20690937 -0.22574633 -0.89458771 +H 9.94454080 9.04147740 13.00894580 -0.97496620 1.09531524 0.30160744 +H 8.21801540 9.61022460 12.79892240 0.96994707 0.46716683 0.48830682 +H 9.09594120 9.81682380 14.35793860 -0.14901133 0.26426142 1.05367999 +H 8.14963220 11.78154840 10.73215000 -1.11284382 1.27647647 0.08562177 +O 10.03022020 10.05056840 8.27330660 -1.06113339 0.87780651 1.31646379 +O 8.69777120 11.02306320 10.60242880 2.06906687 -1.07356201 0.36982530 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=1.0 energy=-159.81413016 stress="0.0003310395327920641 0.0002229842611369604 -0.00011641987380072 0.0002229842611369604 0.0009963763603059563 4.378177729554846e-05 -0.00011641987380072 4.378177729554846e-05 0.00037163283515065506" free_energy=-159.81413016 pbc="T T T" +C 9.99106800 8.74810660 8.44300220 0.75655190 0.77434623 1.77579069 +C 11.17464360 8.17311320 7.65694920 -1.57560941 0.45479557 -0.57829618 +C 8.63062660 8.23584600 8.05212540 -0.54221473 -1.35124177 -0.00405563 +C 12.50783400 8.63763740 8.19572320 0.07220891 0.43215679 -2.83981842 +C 9.02680460 10.99961300 11.67788780 -0.62058406 2.49589217 -0.92206883 +C 10.44470180 11.60429160 11.50064860 -1.66010572 1.49384290 -0.12834568 +C 7.92538260 12.05918520 11.22679200 0.97195914 -1.56704363 0.35249530 +C 11.49191620 10.63393780 11.78989940 2.77057864 -2.94861827 -0.87253451 +H 10.14125620 8.53459260 9.56399060 -0.00617893 0.04754745 -1.01567312 +H 11.05837900 7.07143120 7.68806540 0.26027790 0.15325040 -0.04795910 +H 10.96854000 8.49632560 6.59203020 0.48639774 -0.28413506 0.62361026 +H 8.47975640 8.45211180 6.98904840 -0.22178189 -0.13301789 -0.23808286 +H 8.53937920 7.08992780 8.22606940 0.22394799 1.58541309 -0.29942278 +H 7.78725620 8.69933480 8.61414520 0.43482943 -0.05901195 -0.08176705 +H 12.65144560 8.25160180 9.13554060 0.42089989 -0.85252501 2.73805426 +H 12.63488980 9.72870600 8.19974500 -0.15284689 -0.07610126 -0.01014182 +H 13.28481220 8.19084060 7.55688220 0.23346420 0.19453529 0.01404458 +H 9.28597020 10.54334940 8.76374580 -0.07414635 0.34087444 0.03398102 +H 8.90515660 10.14199200 11.01775600 0.14393443 -0.72810929 -0.16312105 +H 10.53347660 12.02202380 10.46428840 -0.05542387 -0.43498962 0.41959983 +H 10.53937640 12.51708280 12.16207940 -0.22835116 -0.67962507 -0.25530093 +H 7.99362240 12.91430700 11.86654640 0.24626067 0.96814552 0.36088871 +H 8.02831700 12.31102840 10.17356440 0.05966849 0.24083629 -0.31642341 +H 6.93752720 11.64769180 11.39376740 -0.58211007 -0.35900204 -0.06013772 +H 11.46001960 9.70316240 11.03373500 -0.04943572 1.74857363 1.33713757 +H 11.47467760 10.15919980 12.81423020 -0.12263007 0.64385027 -0.70630244 +H 12.52948820 11.07700720 11.61357100 -0.95649771 -0.45906594 0.34222109 +H 8.00791140 10.27762200 13.19604400 -0.55642368 -0.24694679 -0.02819868 +O 10.08866980 10.23179640 8.31463460 -0.33024094 -1.22490010 -0.12297429 +O 8.86268160 10.68557260 13.03516760 0.65360187 -0.16972633 0.69280120 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=1.0 energy=-160.02301705 stress="0.000633115198930757 0.00032349824187373385 0.00010721204377219685 0.00032349824187373385 0.00029889963052942336 -0.0002101487911063644 0.00010721204377219685 -0.0002101487911063644 0.00032973457678855185" free_energy=-160.02301705 pbc="T T T" +C 10.37462780 8.75159780 8.60712340 -0.76007408 0.40964801 0.91463624 +C 11.37992860 8.05073620 7.74823460 0.73994799 -0.98390311 -1.51486362 +C 8.91054680 8.45020320 8.21674180 3.28798621 -2.83845706 -1.43481205 +C 12.82339960 8.30512000 8.18107540 1.08986214 0.34950432 -1.83884723 +C 9.31537140 10.64065000 11.85645700 0.40355563 -1.84956191 -0.52421929 +C 8.16911680 11.59179900 11.73852240 -1.11513924 0.18262233 -0.00809725 +C 9.73406660 10.33741020 13.29765120 -1.13346401 -0.13998376 0.50650885 +C 7.83217420 12.00129260 10.30702940 2.88257031 -0.00914176 -0.96047958 +H 10.60894440 8.44676000 9.67139840 -0.47199674 0.00779373 -0.43021783 +H 11.19303320 6.93428520 7.72280020 -0.04865669 0.83545246 0.09785673 +H 11.28946720 8.40411200 6.67189120 -0.14908141 -0.26154597 0.85158136 +H 8.74979940 8.71601240 7.18569000 -0.10027489 0.44060376 -0.66377415 +H 8.80265380 7.34810960 8.25758760 -0.33273479 0.11952046 0.11556725 +H 8.24484100 8.89619980 8.82562640 -2.44606463 1.68546166 2.24595672 +H 13.03256500 7.99241040 9.18334140 0.06537509 -0.39017204 1.01325055 +H 13.03307220 9.40344460 8.12490720 -0.03198067 -0.58286171 0.00815999 +H 13.59780960 7.76801800 7.49933940 -1.18011150 0.75111951 0.88136690 +H 10.49324860 10.61107060 9.33178720 -0.22731091 0.40181024 1.30838890 +H 8.99463280 9.69267620 11.29637020 0.37950385 0.53694590 0.72789874 +H 7.25512520 11.14376420 12.25304100 0.92804386 0.39480504 -0.42092145 +H 8.46889620 12.48279820 12.28064940 -0.14567599 0.58713259 0.45160264 +H 10.04698340 11.28121540 13.80230800 -0.01411720 -0.42921381 -0.19293399 +H 8.85064820 9.91681540 13.88019760 0.80527738 0.39274201 -0.52317904 +H 10.53377560 9.57814820 13.35519160 -0.00741858 0.18614509 -0.06084921 +H 7.65884620 11.17694220 9.62137600 -0.20062686 -0.64419188 -0.03290357 +H 8.72788680 12.54281000 9.79907880 -1.12745628 -0.65511253 0.92041625 +H 7.02080800 12.65657380 10.20910820 -1.50770372 1.13694299 0.16811287 +H 11.27935780 10.70047380 11.40861920 -0.84037284 0.37286577 -0.11554191 +O 10.57449740 10.15429240 8.49787060 0.53873914 0.04975821 -1.59041976 +O 10.45257160 11.17698540 11.13069460 0.71939941 -0.05672853 0.10075594 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=1.0 energy=-94.02589769 stress="0.0001415389146589649 0.0002306352216121415 0.0003262126055359801 0.0002306352216121415 0.0001527021033909722 -3.573382563241557e-06 0.0003262126055359801 -3.573382563241557e-06 -5.9644710052181535e-05" free_energy=-94.02589769 pbc="T T T" +C 9.38261320 9.83709020 10.75695300 -1.06674766 -0.41011367 1.91659446 +C 10.53143500 8.98060000 10.29324720 -0.84934643 -1.27811210 -2.11199956 +C 7.94148840 9.25574020 10.47635340 2.16207314 -0.33594871 -1.47573188 +C 11.90664280 9.41040080 10.77616020 0.20311156 -0.70543640 -3.12962139 +H 9.41345680 9.88111460 11.87900940 0.28610085 0.06658954 -0.20749699 +H 10.28714560 7.92154320 10.61499520 0.32137379 0.76656765 -0.20949794 +H 10.45743500 8.95247200 9.12021440 0.33419217 0.04822108 1.68525849 +H 7.90363620 9.15528080 9.36421860 -0.46237523 -0.05625023 0.42874282 +H 7.84354180 8.24938880 10.92572120 -0.02573466 0.30858859 -0.02795363 +H 7.17326980 9.91766400 10.82504540 -0.63013523 0.48709095 0.30101108 +H 11.94906820 9.26010220 11.79854660 0.48669006 -0.13300956 2.41181174 +H 12.09438400 10.43162180 10.47824760 0.07628441 0.68259199 0.17903120 +H 12.70448100 8.81838460 10.23323060 -0.63145071 0.27347766 0.68935322 +H 8.88153540 11.68979900 10.59671500 -2.01556453 1.71107743 0.89301144 +H 10.48292640 11.35696840 8.58165720 -3.47161280 -0.54710591 4.45183164 +H 10.43109960 11.43226400 7.04974240 0.47940673 0.00691472 1.00823214 +O 9.57512800 11.16934840 10.27534880 1.78066264 -1.48110000 -1.28424997 +O 11.00009340 11.45455660 7.86119400 3.02307191 0.59595698 -5.51832686 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=1.0 energy=-94.10494173 stress="-6.770359683930298e-05 0.00014042594123465568 0.00039354671127653993 0.00014042594123465568 0.00043477159818508824 -8.051318957306309e-05 0.00039354671127653993 -8.051318957306309e-05 -7.553797654316639e-05" free_energy=-94.10494173 pbc="T T T" +C 9.31045040 9.81767920 10.78173580 -0.88874737 -1.08638465 -2.09551685 +C 10.41181580 8.87248260 10.23742160 1.05543299 0.14838213 2.37384517 +C 7.92324660 9.18565260 10.47214240 1.07196496 0.22569242 -0.42299986 +C 11.80024540 9.37145080 10.67208020 1.49002390 1.17979539 0.42311093 +H 9.36532980 9.98825180 11.85610980 0.43321477 0.08595021 0.39624021 +H 10.32932600 7.83591100 10.65293380 -0.49878694 0.53531976 -0.13761031 +H 10.40142120 8.77843920 9.16943800 -0.34393378 0.14255839 -0.93081734 +H 7.77972080 9.00691500 9.40099740 0.26614427 0.03750707 -0.23841669 +H 7.82735760 8.22423700 10.95884000 -0.14584541 -0.41682526 0.46781531 +H 7.13398020 9.84455680 10.76229840 -0.89191702 0.55951720 0.54819530 +H 11.96517180 9.50774280 11.80078060 -0.65618097 -0.31070885 -1.12347066 +H 12.00101000 10.41156900 10.24077700 -0.12727019 -1.16533720 0.30867516 +H 12.66121220 8.70639220 10.36626940 -0.80870054 0.43265224 -0.05049492 +H 8.77587400 11.62474280 10.36837180 -3.31977483 2.93670435 1.49417152 +H 10.45944140 11.32861080 8.48230960 -2.28638573 -0.40676586 3.08692877 +H 10.63965720 11.01268620 7.06557700 -0.36323713 -0.53654298 -1.14954099 +O 9.42866260 11.08955500 10.05573140 3.33284088 -3.34055694 -0.95068581 +O 11.04308360 11.47106800 7.79037960 2.68115814 0.97904259 -1.99942894 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=1.0 energy=-94.31768195 stress="-0.00016785465878644285 -7.322114083865679e-06 -0.00013853978214285027 -7.322114083865679e-06 0.0003360966469047106 -0.0001947020359367361 -0.00013853978214285027 -0.0001947020359367361 0.0003920069247336754" free_energy=-94.31768195 pbc="T T T" +C 9.30286780 9.75564220 10.72531320 0.76960250 0.71930301 0.90020125 +C 10.49972120 8.89171720 10.28922380 -1.90756699 0.78285710 -1.06074451 +C 7.94843360 9.18107980 10.46913860 -0.65326592 -0.78215257 -0.80182859 +C 11.80261020 9.39290020 10.73812220 1.51891294 2.41546708 -1.40998941 +H 9.42477740 9.92489540 11.82022820 -0.07539934 -0.00892815 -0.08502857 +H 10.34486080 7.90666460 10.68181520 -0.34886087 -1.00052439 0.25316808 +H 10.43193020 8.84141400 9.18297340 0.22558034 -0.17044390 0.14158694 +H 7.78439420 9.10846360 9.34594400 0.03617413 -0.19600734 1.04245665 +H 7.85396500 8.17201780 10.96878780 -0.02925608 0.71616739 -0.55045760 +H 7.16057860 9.84011060 10.88031840 0.06251459 -0.15153551 -0.06053875 +H 11.90834600 9.42815220 11.81087840 0.20910742 -0.15404144 0.65501624 +H 12.00130160 10.46050720 10.33164920 -0.39358557 -1.26752051 0.67511385 +H 12.58935040 8.82175360 10.24194880 0.38641544 -0.33488376 0.34585319 +H 8.77127600 11.64252140 10.42000820 -2.33100558 1.92759411 1.19147696 +H 10.47201120 11.39395720 7.03247660 -0.43989691 0.30611445 -0.97370951 +H 10.37768160 11.16150840 8.54378640 1.15577721 -0.11518249 -1.05580242 +O 9.41972900 11.08061820 10.09493520 2.55241481 -2.53009845 -1.24007440 +O 11.02883680 11.09910600 7.74801280 -0.73766214 -0.15618462 2.03330061 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=1.0 energy=-94.3640599 stress="0.0005397964673633566 -7.952185692010817e-05 3.0448010142378433e-05 -7.952185692010817e-05 0.0005557112545778075 -4.937663486844459e-05 3.0448010142378433e-05 -4.937663486844459e-05 -0.0001801808466384033" free_energy=-94.3640599 pbc="T T T" +C 9.33434620 9.80794140 10.82790420 0.11380605 -0.64039105 -1.33870331 +C 10.48634420 8.92811880 10.32107120 0.05676937 -0.84025030 -0.17654085 +C 7.93954520 9.30588560 10.44995080 1.67856132 -2.66022623 -0.38591132 +C 11.88996300 9.36928940 10.76348060 0.10148497 0.90682871 -2.97246411 +H 9.47505080 9.90958220 11.88633640 -0.16615215 0.16963469 1.19158104 +H 10.31924920 7.88577660 10.63297420 -0.14522884 -0.04175162 0.48423113 +H 10.43965360 8.80425180 9.22789760 -0.03056565 0.50606158 -0.15828873 +H 7.89847300 9.18734440 9.35387340 -0.08309876 0.24772789 0.04201315 +H 7.78027960 8.24929960 10.84323380 0.01304952 1.04295974 -0.09659612 +H 7.17140360 9.93636960 10.78528680 -1.32760135 1.06384219 0.61908071 +H 11.94336960 9.43868340 11.80125880 0.23540599 0.05572484 2.17559680 +H 12.09216540 10.41667700 10.33490700 -0.04698145 -1.27743255 0.48182064 +H 12.68494320 8.66872960 10.38020080 -0.61601963 0.54524580 0.29156394 +H 8.77104320 11.69802320 10.38240060 1.30106105 -1.14563680 -0.22903798 +H 10.33077200 11.17146560 8.52307020 -0.27762223 0.13833209 0.52280100 +H 10.89918540 11.93113920 7.26581600 -0.17548027 -0.89102068 0.48952999 +O 9.54837140 11.07104980 10.19768480 -1.10744924 2.09076776 0.12721164 +O 10.75945840 11.03174900 7.66238500 0.47606131 0.72958393 -1.06788762 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=1.0 energy=-94.38808179 stress="0.0004876816761998778 8.297205081773217e-05 0.0002536358568240069 8.297205081773217e-05 -0.00015478687354467233 0.00018511665702118828 0.0002536358568240069 0.00018511665702118828 0.00021013654526545942" free_energy=-94.38808179 pbc="T T T" +C 9.38054040 9.73251540 10.81077000 -1.11580160 0.29390726 1.26187050 +C 10.46349460 8.82751640 10.34054240 1.68778183 1.85015093 -1.50026427 +C 7.99030840 9.19583480 10.47494320 -1.29955267 1.47859130 -0.64005849 +C 11.89960280 9.38134500 10.70965260 -1.93997758 -2.29559566 0.73521333 +H 9.47098480 9.88028300 11.91518340 -0.12512380 -0.42672306 -0.08512415 +H 10.29039340 7.86022340 10.75291300 -0.01499736 -1.12475891 0.20237698 +H 10.41638540 8.84183840 9.20563780 -0.07164739 -0.50833072 0.88571545 +H 7.83428700 9.11578200 9.36816780 0.36567568 -0.18039020 0.50043329 +H 7.79913620 8.23727220 10.94121680 -0.06679573 -0.47200531 0.19961034 +H 7.13425200 9.90891960 10.78622180 1.17481518 -0.78933346 -0.03442169 +H 12.02311620 9.40578880 11.78617320 -0.02535001 0.20483958 0.61384674 +H 12.05116980 10.33250700 10.31443060 0.38095128 1.78500966 -0.83721667 +H 12.61097040 8.66307780 10.36088620 0.86595313 -0.41323208 -0.54904363 +H 8.81074840 11.59201020 10.46630100 -0.06608372 0.00701430 0.02217688 +H 10.26175140 11.05640860 8.52154600 -0.44398098 0.06970311 0.54145821 +H 11.58582200 11.11088120 7.76793140 -0.93677110 -0.11464535 -0.35064840 +O 9.58465780 11.03821560 10.27200700 0.27540533 0.52720318 -0.72713376 +O 10.60923720 10.99535220 7.61524680 1.35549951 0.10859542 -0.23879066 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=1.0 energy=-94.02379039 stress="-0.00023035849806353636 0.0003364481749401895 0.00043826032716005544 0.0003364481749401895 0.0005188080260370755 -0.00023929341810553027 0.00043826032716005544 -0.00023929341810553027 -7.833955281242862e-05" free_energy=-94.02379039 pbc="T T T" +C 9.35713600 9.74662260 10.70692760 -2.35940257 2.07876463 2.03963932 +C 10.41561380 8.84453020 10.27550200 1.48743172 1.44316749 -1.70124116 +C 7.92617260 9.24108940 10.44994260 1.29537625 -3.05802926 -0.18843454 +C 11.79967960 9.40154520 10.62941620 1.32601228 -0.94396712 -2.02716352 +H 9.48268080 9.93205960 11.84138320 -0.24747462 -0.07926285 -1.11991202 +H 10.25998620 7.84383700 10.60811100 -0.12917863 -0.95022730 0.56178215 +H 10.31285860 8.84624800 9.17827860 0.24465368 -0.37301987 -0.24183631 +H 7.76664740 9.04889480 9.34876420 0.18178259 0.09410790 0.79821797 +H 7.83468580 8.19789640 11.01646220 -0.14460988 1.88691844 -1.02529456 +H 7.16792260 9.90522720 10.78319760 -0.84656614 0.76538250 0.58182764 +H 12.03645960 9.37332000 11.65196040 0.04052657 -0.19834607 1.95140664 +H 12.01047740 10.44804520 10.33426100 -0.47284086 -0.28576960 -0.26177718 +H 12.61482020 8.75758720 10.14618240 -0.84326226 0.70263013 0.35679685 +H 8.77642960 11.61411460 10.34326760 -1.97248736 1.43903775 0.87224426 +H 11.74242020 11.05642020 7.78284740 1.32034967 -0.15920290 0.28980152 +H 10.37752100 11.19090460 8.37452500 -1.74324275 0.07543631 3.04982983 +O 9.47476920 11.08480220 10.04123620 2.43381840 -2.56154296 -0.52122610 +O 10.82936480 11.17987840 7.57288400 0.42911390 0.12392278 -3.41466078 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=1.0 energy=-94.12603417 stress="0.00011308638364073175 5.204671502344269e-05 4.28400833646717e-05 5.204671502344269e-05 9.129892304068254e-05 4.42591716040599e-05 4.28400833646717e-05 4.42591716040599e-05 -0.00018850351832571194" free_energy=-94.12603417 pbc="T T T" +C 9.36001840 9.77347380 10.88276960 -2.14630107 -0.68927392 -2.23126524 +C 10.43670960 8.88322860 10.32979700 1.06709411 -1.20020723 1.74486077 +C 7.96844220 9.19006420 10.43097800 0.19665792 1.04481815 4.70314858 +C 11.82860720 9.37057840 10.68601300 0.73536988 -3.43046228 1.29256253 +H 9.37967420 9.83823740 11.95888140 0.22449745 0.19242406 0.80173626 +H 10.33465060 7.81573020 10.73936140 -0.17405550 1.21551809 -0.26966427 +H 10.36457020 8.76480360 9.27296840 -0.37494393 0.10041592 -1.23597952 +H 7.85301840 9.12672340 9.42459920 -0.09647424 -0.38189456 -3.26499220 +H 7.75324700 8.25023900 10.96739440 0.19049787 -0.16059858 -0.35069475 +H 7.17974640 9.87159080 10.82877380 0.15534143 -0.07708136 -0.26018823 +H 11.99817440 9.40617580 11.77605740 -0.23944549 -0.05493862 0.06124770 +H 12.06811280 10.29568620 10.34534220 0.52478698 3.11085727 -1.36221862 +H 12.63119060 8.66860480 10.31945120 -0.60556850 0.38791999 0.07808716 +H 8.77971900 11.64207800 10.41131120 -1.65833615 0.95762904 0.53279742 +H 10.30074220 11.23678220 8.54799040 0.33886380 0.23565330 -0.82354504 +H 11.29847760 10.65363860 7.51465960 0.26343186 -0.25534666 -0.10237670 +O 9.50301940 11.06793840 10.25504760 2.22615940 -1.03841881 -0.28297074 +O 10.70286660 11.40279280 7.63857860 -0.62757582 0.04298621 0.96945490 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=1.0 energy=-94.25429162 stress="0.0005022512184694089 0.00014936256520864096 -0.0002246171397884375 0.00014936256520864096 0.0006243951553234399 -9.624066909864624e-05 -0.0002246171397884375 -9.624066909864624e-05 0.0004172037972107202" free_energy=-94.25429162 pbc="T T T" +C 9.30134900 9.70106120 10.85722840 0.34811757 0.72619605 -0.28039286 +C 10.42978540 8.82398860 10.35193840 0.76498340 0.73353978 -1.68872119 +C 7.92629700 9.15011160 10.47909400 0.52163961 -0.84755086 -0.01144618 +C 11.83546880 9.28882480 10.77194960 -0.07648488 1.62963936 -4.36581071 +H 9.38868640 9.86385700 11.96222920 -0.07026801 -0.15577713 -0.41656220 +H 10.30857260 7.80308880 10.66537740 -0.42571659 -0.80641929 0.38760521 +H 10.37169100 8.79953280 9.19688700 0.02335536 0.07224598 1.38324889 +H 7.85384640 9.07047280 9.37241100 -0.01342098 -0.09924238 0.39764938 +H 7.76190280 8.12807680 10.95425200 0.18314082 0.96883970 -0.51275227 +H 7.14411720 9.80875060 10.82941560 -0.55954323 0.33941794 0.20308273 +H 11.92385120 9.36959160 11.78910620 0.49679509 0.11354158 2.83274415 +H 12.06259900 10.31465800 10.27370360 -0.53963872 -1.14656611 0.99673182 +H 12.62688520 8.69338800 10.28960000 -0.13644475 -0.44073460 0.46664809 +H 8.76692880 11.61374140 10.60802620 1.20610637 -0.53935104 -0.72502125 +H 10.25381720 11.28212620 8.54655680 0.78470208 -0.29414044 -0.43127591 +H 10.32817800 11.82078340 7.15123540 -0.38628941 0.68104990 -1.05360266 +O 9.53154400 11.07267580 10.23022800 -1.74176776 -0.49491235 1.31118645 +O 10.83948280 11.26051320 7.72534200 -0.37926598 -0.43977610 1.50668850 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=1.0 energy=-94.26775352 stress="0.0003211344949866342 -1.9393548499344077e-05 -0.00023525174759559195 -1.9393548499344077e-05 0.0002139343600138495 -0.00020513375100673548 -0.00023525174759559195 -0.00020513375100673548 0.0002886663767250997" free_energy=-94.26775352 pbc="T T T" +C 9.30197560 9.75552720 10.85132840 3.11484103 1.73764816 -0.93289697 +C 10.47268620 8.88878860 10.39961820 0.04424438 -0.70334357 -1.45272220 +C 8.00679640 9.26024240 10.47203300 -3.26431917 -1.37379665 0.62841806 +C 11.89737840 9.30616360 10.80213860 -1.84481381 1.89952319 -0.47232224 +H 9.42344400 9.91557880 11.90437120 -0.25362476 0.02007227 1.18631997 +H 10.26955840 7.87822480 10.78416560 0.01479509 -0.17574577 0.00647715 +H 10.41179380 8.80208320 9.26175920 0.03442924 0.05547049 1.01815227 +H 7.82766480 9.04528880 9.42101160 0.34825546 0.20876252 -0.53585000 +H 7.81546260 8.27326920 10.97451440 0.23590868 0.42754847 -0.14559904 +H 7.12315900 9.86966860 10.82615000 0.78409603 -0.08683507 -0.22682553 +H 11.92407360 9.39759400 11.87602000 0.45573242 -0.02943131 0.70650658 +H 12.13557840 10.29280760 10.34838980 -0.16286942 -0.16691525 0.31528592 +H 12.62384320 8.66102160 10.40313600 1.08055907 -1.36294176 -0.29681119 +H 8.78152780 11.64425580 10.41653280 0.92859924 -0.33084717 -0.27869670 +H 10.71626420 10.91633320 7.20341800 -0.31744098 -0.37669860 -0.15938744 +H 10.45754120 11.36707740 8.73475780 0.78950740 0.07047193 -1.59506614 +O 9.60682100 11.10734720 10.25409000 -1.52121517 -0.09575821 0.51244019 +O 11.01076840 11.53648980 7.87638140 -0.46668471 0.28281632 1.72257732 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=1.0 energy=-94.18453962 stress="0.00034787939904009865 -3.0389339956595128e-05 -0.0002865815628808357 -3.0389339956595128e-05 0.00018701450021807732 0.00033069912088433845 -0.0002865815628808357 0.00033069912088433845 9.195760198175524e-05" free_energy=-94.18453962 pbc="T T T" +C 9.35084780 9.81349080 10.73917760 -2.18078332 -1.95472358 3.14619266 +C 10.46270860 8.91034420 10.30135420 -0.13166206 -0.58455288 -1.56183386 +C 7.94363620 9.16090760 10.41572100 0.20389309 1.58264138 1.60781130 +C 11.83488460 9.40813660 10.66777380 0.78034709 -0.93820304 -0.02036407 +H 9.40673340 9.90712780 11.92357180 -0.02962549 0.03627377 -1.69899665 +H 10.26382580 7.84879380 10.61271640 0.14269858 0.77124033 0.10932949 +H 10.37119800 8.89124120 9.18792600 0.17361502 -0.14842425 0.20183292 +H 7.86352440 9.06688540 9.35133460 -0.23506157 -0.32370622 -0.86987814 +H 7.80235380 8.22982200 10.95880880 0.14001755 -0.53579258 -0.10428388 +H 7.10233360 9.82067060 10.80347040 0.76958580 -0.34208540 -0.49852588 +H 11.90960200 9.43973440 11.74608520 0.28564171 -0.23689277 0.78680122 +H 11.98181800 10.43986380 10.37693600 0.19524505 0.38291053 -0.59160432 +H 12.65489860 8.73898480 10.25709040 -0.71986331 0.78485479 0.35490258 +H 8.78706020 11.69019440 10.51045560 0.35773557 -0.52146045 -0.18346352 +H 10.41426340 11.22591460 8.57609260 0.32279023 -0.03206354 -1.05284854 +H 10.48511420 11.40033080 7.02107380 -2.32032335 1.26929764 -3.00765674 +O 9.43701220 11.05116880 10.13847520 0.27123003 1.98908154 -0.63358386 +O 10.96445300 11.12700820 7.74016400 1.97451937 -1.19839528 4.01616931 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=1.0 energy=-135.70089208 stress="0.0003782443659035572 0.0003098709677539192 -0.00022388115975684072 0.0003098709677539192 0.0006497193296206162 0.00014280464901913017 -0.00022388115975684072 0.00014280464901913017 0.0009294539070582849" free_energy=-135.70089208 pbc="T T T" +C 9.50213720 9.64835120 12.25635980 0.61681028 1.95150610 -0.27924836 +C 10.88817780 9.12076660 11.88984980 -0.47612259 -1.77270596 -0.72863543 +C 8.34441320 8.66898240 12.08751040 1.15028231 0.71740135 0.85324726 +C 12.08556580 10.05719160 12.07608280 -1.50299148 0.90874845 1.64793837 +C 9.19432940 9.89930840 8.09500500 -1.49218057 0.39455234 2.67983529 +C 8.37988620 9.87013120 6.81520040 0.54927495 -1.46303908 0.57733791 +H 9.54355300 10.11582720 13.28019860 -0.13509832 -0.76956776 -0.21097722 +H 10.96060120 8.14885800 12.49791200 0.39597247 0.96626798 -0.69660255 +H 10.82568920 8.81223860 10.78440480 0.11527115 0.17922844 1.17059318 +H 8.28795860 8.27511720 11.09888820 0.05696145 -0.35846748 -1.11393868 +H 8.50871440 7.85291980 12.78336800 -0.24009168 -0.44486319 0.34520712 +H 7.43331320 9.19564840 12.30882220 -0.80608259 0.13777431 0.26483155 +H 12.12831800 10.34319600 13.19432100 -0.00314553 0.08386223 -1.43629560 +H 12.01672700 10.94930820 11.40750860 -0.08831974 -0.36780984 0.59204827 +H 13.00388080 9.57097900 11.87320240 1.14407118 -0.77915202 -0.38514587 +H 8.60596500 11.38408620 11.72591540 0.22178351 -0.22892997 -0.06527085 +H 9.33561400 8.91316300 8.59591100 0.03186515 0.32250898 -0.51558950 +H 8.66931020 10.54955260 8.94098320 0.94752484 -1.01484562 -1.51188745 +H 8.26683220 10.86281480 6.46086600 0.02208540 1.13219290 -0.75074894 +H 8.93016960 9.20518420 6.09515740 -0.77950505 0.50227108 0.16351317 +H 7.35852200 9.50035360 7.06209760 0.53100849 -0.16187605 -0.24461169 +N 10.54377020 10.51560260 7.99278960 -2.07333019 2.98408113 -2.11343819 +O 9.34230480 10.83660220 11.38095020 -0.49014160 -0.22076397 0.00718144 +O 10.57089700 11.65592560 7.42716380 -0.05944309 -1.02962991 0.46820771 +O 11.50168220 9.96125780 8.43585600 2.36354120 -1.66874443 1.28244905 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=1.0 energy=-135.21762356 stress="0.0005201265698059548 -0.00020567640653466714 -0.00033938820036488206 -0.00020567640653466714 8.043962714650543e-05 0.0007677567841339457 -0.00033938820036488206 0.0007677567841339457 -4.031196009323269e-05" free_energy=-135.21762356 pbc="T T T" +C 9.69676360 9.71055820 12.78258440 -0.13984040 -0.62019535 -2.33536741 +C 11.02396680 9.09914880 12.36070280 -1.78652224 -0.46695194 -3.11053878 +C 8.57083100 8.74846080 12.86785120 -0.05751771 -3.26876449 -1.28370497 +C 12.13977100 10.05937440 12.26021080 1.60822220 -2.49662229 1.70810019 +C 10.06610080 10.35892840 8.38246600 1.87610740 1.52866520 2.58433273 +C 9.11497640 9.25670240 8.64424740 -0.74695641 -1.50778471 -2.82672378 +H 9.76418220 10.21828820 13.68744280 0.57272166 1.04348886 2.28343081 +H 11.17060720 8.30537300 13.01529940 0.86645102 -1.69267299 1.49911698 +H 10.86974020 8.56967080 11.31018540 0.00467791 0.87930268 1.66734425 +H 8.41040540 8.11763260 11.89581680 0.43582729 1.17763078 1.12463832 +H 8.78193160 7.94694460 13.60348960 -0.08351532 0.24715327 0.18942677 +H 7.60121860 9.14899340 13.08780940 -0.68328226 0.70020423 0.36213293 +H 12.28907680 10.48575720 13.22345520 0.46078130 0.68469294 1.17252017 +H 12.00958560 10.81150300 11.60602300 -0.88922209 2.80073451 -2.52165497 +H 13.08051660 9.57070900 11.96253960 0.01317043 -0.14460959 0.14255859 +H 8.52065900 11.17202260 12.06629880 2.56333730 -1.39942052 -0.93887541 +H 11.11724540 10.09620420 8.73915780 -0.93980881 0.27963794 -0.39193709 +H 9.82753200 11.31893980 9.00421220 0.22653566 -1.38267521 -0.96888410 +H 8.12499360 9.47995180 8.20620660 0.04827403 0.15753733 0.21607120 +H 9.40764760 8.30229120 8.06527640 -0.11618225 1.06772567 0.97584169 +H 8.98649580 9.06764160 9.68038540 0.11711420 -0.18395778 1.19012799 +N 10.23750860 10.83277560 6.99989280 -0.10444675 0.97688787 -0.67945413 +O 9.40721380 10.66681920 11.77301440 -2.87175303 2.57147642 0.04366719 +O 9.42276940 10.41930560 6.16184200 0.18672928 -0.07351215 -0.27716001 +O 11.12050200 11.70166660 6.78426040 -0.56090241 -0.87797069 0.17499083 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=1.0 energy=-135.61965194 stress="0.00037733117694485835 0.0001421159858682167 -3.582432751474088e-05 0.0001421159858682167 0.0008854143928848921 6.0058284929880816e-05 -3.582432751474088e-05 6.0058284929880816e-05 0.00010290978401474375" free_energy=-135.61965194 pbc="T T T" +C 9.68090220 9.69107540 12.17814020 -0.81530486 -0.12742450 -0.57167191 +C 11.02759120 9.03804620 11.81618520 -0.82724761 1.48057541 -1.02062395 +C 8.50475700 8.71094360 11.94586860 -0.72696565 0.86374491 -1.82988048 +C 12.16337360 10.07422580 11.99723880 0.82403997 -2.90053590 -2.40723299 +C 10.08620600 11.29251520 7.82888960 -2.71592826 -0.15551373 2.11294753 +C 8.63780580 11.86331280 8.15837720 2.26359894 0.50523404 -4.57025879 +H 9.73342400 9.96908740 13.24016820 -0.10867863 0.09037907 0.25290164 +H 11.10853300 8.12895360 12.42580800 0.30332898 0.05399367 0.12509204 +H 10.97329960 8.71778580 10.73473700 0.13396291 0.13738677 0.76001237 +H 8.44745840 8.39728060 10.82535820 0.19871470 0.52978625 1.55803234 +H 8.62134200 7.80323780 12.52293680 0.06376749 -0.42296331 0.42707270 +H 7.49748460 9.17617160 12.18797920 0.89581037 -0.38189975 -0.07011554 +H 12.28214100 10.39216300 12.97515420 0.17976771 0.73686281 2.27680990 +H 12.06386400 10.91816480 11.32960620 -0.22108238 0.36558661 -0.29048063 +H 13.08919340 9.50009220 11.68569380 -0.37984971 0.80416981 0.35386552 +H 8.68663240 11.36523580 11.66638040 -1.44437281 0.50259746 0.64982805 +H 10.77469400 11.71251380 8.54187640 0.74248698 0.49348018 0.06633984 +H 10.41000760 11.34036140 6.80750260 0.17761273 0.28943298 -0.71088735 +H 7.89295200 11.38351220 7.51408580 -0.02713305 -0.05168992 -0.04827620 +H 8.36558420 11.74392100 9.12785260 -0.53127828 -0.33791487 3.18996491 +H 8.70804540 12.92966540 7.84833160 -0.29664664 -0.23643523 0.37803449 +N 10.14444160 9.82778480 8.17835960 -2.53339952 -0.75713857 -0.85761190 +O 9.49093140 10.95171200 11.40229200 1.94133805 -1.71917150 -0.26676767 +O 9.08962480 9.14897120 8.28904600 0.35162935 0.96067208 0.16496243 +O 11.23955760 9.32785280 8.19684100 2.55182921 -0.72321477 0.32794365 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=1.0 energy=-135.41156369 stress="0.000503798625894916 -0.00015006761856251898 6.855848386125696e-06 -0.00015006761856251898 -0.0005818356590015222 8.933962594494002e-05 6.855848386125696e-06 8.933962594494002e-05 -6.657059441220877e-05" free_energy=-135.41156369 pbc="T T T" +C 9.44272680 9.45955620 12.35843520 2.89976034 -1.38882746 2.80806939 +C 10.86149380 8.83326960 12.08514900 -3.30846214 -1.44771743 -2.01211242 +C 8.36426300 8.42390300 12.43432320 -0.79641886 0.14522291 1.55431561 +C 11.98528280 9.73859660 12.07128960 1.66567623 1.23608615 1.14606983 +C 10.39447460 10.06301240 8.19683780 0.68320820 4.12307032 2.21087227 +C 10.20086180 8.73123480 7.75434480 -1.72570021 -2.85218941 0.58294511 +H 9.61475260 9.99710000 13.33506960 -0.56178058 -0.52650135 0.12169254 +H 10.94773920 7.98597580 12.72638320 0.38338377 -0.72890335 1.07390851 +H 10.67884240 8.32212200 11.08583180 0.49805464 0.44495646 0.39168975 +H 8.20039840 7.88598460 11.52538620 0.06368201 -0.39799712 -1.07845647 +H 8.51415400 7.66338140 13.24305060 0.03261586 0.56408151 -0.33237902 +H 7.43039680 8.97506260 12.65942420 -0.11308204 -0.32961950 0.05188039 +H 12.09397800 10.24424040 13.07089760 0.16763667 -0.33945692 -0.51866764 +H 11.89256620 10.53432440 11.35716820 -0.31974835 0.66995679 -0.64205067 +H 12.92394780 9.23781680 11.81311100 0.21416323 -0.15231720 0.21760877 +H 8.43083940 10.92527000 11.56712640 0.89701823 -0.59254573 -0.11216622 +H 11.46880180 10.38633760 8.41064640 -0.99681644 -0.62582800 0.06892558 +H 9.76679760 10.33192100 9.10746860 0.84047579 -0.32340752 -0.54218739 +H 9.13933180 8.46729740 7.53648520 0.31542985 0.37587174 0.16194060 +H 10.72185420 8.49407360 6.87965760 1.16483794 -0.49193672 -1.53710666 +H 10.49771340 8.03317520 8.57272180 0.07632419 0.26232524 -0.35067212 +N 9.98396680 11.17391220 7.24627920 -1.61288103 -2.17858461 -3.13197021 +O 9.27033400 10.40444560 11.42261900 -1.75053005 2.84995333 -2.71480961 +O 9.51199060 10.82181100 6.11580600 0.60922553 -0.34423195 1.02197121 +O 10.03823480 12.33379840 7.55352400 0.67392723 2.04853981 1.56068887 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=1.0 energy=-136.0003003 stress="0.0005030674268593098 -0.00010601035353717228 1.0552812830059741e-05 -0.00010601035353717228 0.000991401765185463 0.00010797764600610504 1.0552812830059741e-05 0.00010797764600610504 0.0009188519610683862" free_energy=-136.0003003 pbc="T T T" +C 9.70049860 9.83374540 12.14301880 -0.32698513 -1.12022718 -0.88405823 +C 10.98737660 9.07248500 11.84046800 1.45183062 1.21189877 -1.51801134 +C 8.51652580 8.86693240 11.94034120 -1.11885776 0.82977628 0.21492655 +C 12.25243660 9.97599260 11.95949640 -1.73759783 1.33638908 1.72852696 +C 10.46592760 10.75196480 7.77519780 1.46895620 -0.07950422 -0.68177344 +C 11.34430300 9.58565520 7.15711700 -0.90663791 1.82200851 -0.43009218 +H 9.75858480 10.16860760 13.18835460 -0.20324526 0.33385408 0.15515539 +H 11.14674700 8.15629120 12.40347880 -0.32809343 -0.17227694 0.60003360 +H 10.99230400 8.73905340 10.77540840 -0.43570046 0.05266368 0.24783955 +H 8.46162300 8.52164320 10.86355520 0.08588712 0.17239204 1.00264513 +H 8.56742480 8.01383460 12.66384920 0.02049479 0.36241465 -0.55393511 +H 7.55158300 9.44092760 12.18589560 0.88139591 -0.76308645 -0.35428254 +H 12.34368880 10.35536960 13.03037940 0.11292658 -0.51546576 -0.83228343 +H 12.16263300 10.91898140 11.38115840 -0.08714485 -0.45863285 -0.13193739 +H 13.13748180 9.47027620 11.68924840 1.30314637 -0.73817856 -0.35715372 +H 8.69799600 11.16013180 11.01695860 -1.18646606 0.05111506 -0.09494017 +H 10.24316020 11.58728960 7.05316820 0.32412411 -0.65227319 0.53253384 +H 10.94739940 11.17846400 8.68417460 -0.14242409 -0.04245810 -0.33221992 +H 11.58993900 8.83381340 7.87766340 0.08748564 -0.54409159 0.73790783 +H 10.75599600 9.11341660 6.34512740 0.42973354 0.13872505 0.08574404 +H 12.29477360 10.04120540 6.78624140 -0.57455178 -0.26299326 -0.00765956 +N 9.15305660 10.30839460 8.25857940 -1.32918985 -0.30520011 0.25469387 +O 9.60540760 10.96602420 11.22568200 1.58682106 -0.58299787 0.71617492 +O 8.95235340 9.10062160 8.44749500 0.27036685 -0.17170429 -0.02897018 +O 8.28922380 11.18235000 8.46868400 0.35372562 0.09785317 -0.06886447 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=1.0 energy=-135.7044881 stress="-0.00014378714993667195 0.00016660727446310772 0.0001281206561967578 0.00016660727446310772 9.52914354247454e-05 0.0004589534202744996 0.0001281206561967578 0.0004589534202744996 0.0001898273985848939" free_energy=-135.7044881 pbc="T T T" +C 9.60944000 9.60436360 12.19095060 0.14785272 0.53596105 1.61128690 +C 10.98326600 8.94521280 12.07013140 -0.03674917 1.80111740 -0.66024135 +C 8.44634020 8.63400340 12.10083000 2.32712325 -1.16255616 -1.38045040 +C 12.15277440 9.96863020 12.13124560 -0.11331165 -2.58124242 3.51767320 +C 10.61316540 9.86581920 8.26359220 1.84974829 0.88140218 -1.12692901 +C 10.50462840 8.77797480 7.18921520 1.50379732 -1.28173874 3.36529695 +H 9.56643320 10.06804400 13.22332000 0.08320601 -0.06672585 -0.49431842 +H 11.10898960 8.24925800 12.86305520 -0.01263802 -0.96719437 0.88545426 +H 10.97597180 8.40576220 11.12908400 0.27608375 -0.42184211 -0.53137393 +H 8.48247920 8.23003120 11.05768340 -0.31046998 -0.10878766 0.51888360 +H 8.55818600 7.81510480 12.82686400 -0.10254181 0.03088544 -0.04496267 +H 7.55380920 9.14263380 12.23999400 -2.12955781 0.95504016 0.37478028 +H 12.15539660 10.47211300 13.15879440 -0.00850269 -0.44416560 -1.09241866 +H 12.07827640 10.67847900 11.41520180 -0.22594842 2.45541496 -2.47128539 +H 13.10592220 9.42295160 12.04374980 0.01074328 0.14606312 -0.05009168 +H 8.65541720 11.06344340 11.26917440 -0.81427638 0.35263549 0.05243788 +H 11.62710820 10.36872800 8.22916380 -0.75346993 -0.52974726 0.02464663 +H 10.44006800 9.59482180 9.29927700 -0.31703990 -0.42006792 0.22655408 +H 9.57672080 8.28101160 7.15253780 -1.58528755 -0.40264267 0.07988917 +H 10.77985600 9.07085700 6.24073740 0.69648581 1.06522015 -2.27075378 +H 11.22965540 7.97304600 7.51202560 -0.34730245 0.54365895 -0.34135691 +N 9.64719280 10.96891180 7.98852460 0.10652773 -1.12576919 0.21507281 +O 9.51826320 10.65599240 11.21471360 0.91510519 -0.56270361 -0.19291349 +O 8.50068900 10.54073160 7.83449160 -1.09886237 0.65910716 -0.17456580 +O 10.03148060 12.13250860 7.94835360 -0.06071523 0.64867751 -0.04031425 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=1.0 energy=-135.50434671 stress="0.00037979783383442563 0.0002623931684823147 0.00029469121810318707 0.0002623931684823147 0.000441890182897868 -0.00012776606358029814 0.00029469121810318707 -0.00012776606358029814 -0.00012604687734062833" free_energy=-135.50434671 pbc="T T T" +C 9.61912380 9.85261300 12.53586980 1.06384052 -2.39733460 -1.20354406 +C 10.95536040 9.11738320 12.07947020 -1.27133314 0.31170030 0.24696947 +C 8.40773480 8.93781540 12.40942000 1.10229154 -1.42116294 2.07774829 +C 12.14741840 10.08748960 12.16083520 0.15042557 -0.98870082 0.62115246 +C 9.27078720 9.88533860 8.51431900 -1.38494287 -2.04505213 -0.92726174 +C 9.55881400 8.36550660 8.30207160 0.78922423 1.63938621 3.39584829 +H 9.79706820 10.15451120 13.55993520 -0.14623698 0.39170747 0.79596960 +H 11.02393600 8.21511620 12.73788360 0.35629349 0.44991668 -0.33588211 +H 10.77763200 8.75222360 11.03312100 0.23434269 0.17497298 0.52894071 +H 8.25734480 8.50413900 11.43563100 -0.11370539 0.19607870 -0.84551119 +H 8.59858480 8.03588240 13.07403940 -0.31606165 0.67533680 -0.35702356 +H 7.52816340 9.42162140 12.80940540 -0.69612559 0.24247403 -0.04548572 +H 12.28906460 10.42038920 13.22625180 -0.04933638 -0.03636786 -0.75611817 +H 11.97546960 10.94216020 11.50260140 0.04916959 0.19605047 0.04265393 +H 13.07329220 9.56310580 11.84500280 -0.16813569 0.27798453 0.09100968 +H 8.65135020 11.42752680 11.94214320 1.07612704 -0.50186155 -0.54439379 +H 9.52188540 10.25343640 9.50886380 -0.03923260 0.16721403 0.21214871 +H 8.16378600 10.02276660 8.29178880 1.15172610 0.44319667 0.31561096 +H 9.32311860 8.03018300 7.36331080 -0.72769185 -0.76863198 -2.60822577 +H 10.62423540 8.19178620 8.49059120 0.09149262 -0.20860350 -0.03676723 +H 8.98663260 7.79934860 9.06124300 0.07577616 0.08704168 -0.18072189 +N 10.03477680 10.67997720 7.52575880 -3.73243196 5.49447179 2.37806673 +O 9.46843420 10.91572600 11.65908060 -1.25193720 2.41753827 -0.27538771 +O 10.83352340 10.24266240 6.80576660 4.23966529 -3.70970761 -3.43001616 +O 9.77017120 11.93594420 7.48921120 -0.48320353 -1.08764763 0.84022026 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=1.0 energy=-135.60761225 stress="0.00023947523950787637 8.8353742129452e-06 -0.00018371070715851007 8.8353742129452e-06 7.961197182886767e-05 -0.0003020747361538332 -0.00018371070715851007 -0.0003020747361538332 0.0006229186015095297" free_energy=-135.60761225 pbc="T T T" +C 9.62221180 9.76428180 12.12352340 1.79443982 -0.54158971 -0.79060877 +C 10.97837420 9.10598980 11.77361020 0.14814314 -1.73840134 2.01830557 +C 8.51291740 8.78589580 11.90079080 -1.86749041 0.25237846 1.71149980 +C 12.20202160 9.97661040 11.98204120 -0.67270516 1.65991887 0.41847076 +C 10.66287940 9.82516300 7.66738480 -1.78212722 -1.61773986 -1.70465124 +C 11.77971460 10.72449540 7.90041940 -1.52406135 2.61728570 2.41770753 +H 9.64579580 10.03714400 13.18879520 0.00468546 0.33243578 0.17370998 +H 11.08852440 8.12057200 12.43439100 -0.25568386 1.71998906 -0.95272129 +H 10.96756080 8.70408740 10.76956460 -0.24551733 -0.00880194 -0.77463814 +H 8.38638560 8.46974380 10.88293820 -0.00415759 -0.03583336 -0.88731260 +H 8.62221260 7.85769700 12.52938220 0.01985780 0.73866264 -0.28445644 +H 7.55353460 9.31473000 12.25823020 0.78289302 -0.87369411 -0.54351415 +H 12.29098020 10.29691220 13.05884660 0.13096601 -0.45768037 -0.61987708 +H 12.03957360 10.96819220 11.44460840 0.42446142 -1.00235328 0.21786166 +H 13.11169720 9.47367040 11.64684940 0.22632654 0.12011966 -0.00271767 +H 8.59722320 11.10962380 11.17912600 -0.64087053 0.37478359 -0.25923876 +H 10.73355100 8.82865940 8.06071160 0.34041466 -0.68505799 0.53371864 +H 10.41342420 9.65631180 6.59296240 0.33084936 0.15781015 0.13054902 +H 11.55092100 11.72833240 7.48494260 0.07538146 -0.22137296 0.18616851 +H 11.85785300 10.84241820 9.02243840 0.32629188 0.10002734 -0.85530510 +H 12.68893060 10.43524960 7.50332080 1.98654494 -1.06539645 -0.90789018 +N 9.30321140 10.28354440 8.15171880 -0.79052446 -4.19682739 1.14549921 +O 9.53885900 10.94217740 11.27529260 0.20905486 -0.54254349 0.54941574 +O 9.04570100 11.43197620 8.12777860 -0.54093435 4.54590612 -0.26488278 +O 8.45496780 9.40623180 8.54090380 1.52376190 0.36797488 -0.65509223 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=1.0 energy=-135.43162821 stress="0.000755388590925568 9.914462484210032e-06 8.383611909961032e-05 9.914462484210032e-06 -0.0004967560377972531 0.0003622123132156492 8.383611909961032e-05 0.0003622123132156492 0.000560936252802922" free_energy=-135.43162821 pbc="T T T" +C 9.65137540 9.65891500 12.40351240 -1.65035053 0.01520938 1.34437258 +C 10.93857020 9.16270460 11.87722580 0.67256853 -2.29273909 -1.89035869 +C 8.44493880 8.70942920 12.11607780 0.40806839 2.37250519 -2.00007246 +C 12.14274400 10.00321280 12.16458180 1.17645332 1.79513971 -2.16455839 +C 9.36131500 10.83191260 8.49444300 -2.70633302 -0.14417093 -0.15234036 +C 9.35385280 12.18260620 7.79558700 0.77435123 -1.83865737 -0.88031906 +H 9.70630280 9.76878800 13.54934840 0.08578436 -0.00087569 -1.02805655 +H 11.13666140 8.12969020 12.26935560 -0.33452398 0.43375014 -0.04354879 +H 10.79775000 8.96053540 10.72674360 0.33969248 0.49574234 1.66255388 +H 8.32304060 8.56968200 10.99139820 0.28973436 -0.14872118 1.12557576 +H 8.60871860 7.82448080 12.63638040 0.12315298 -2.08013993 0.81990635 +H 7.51560060 9.17512420 12.46037440 -0.14301682 0.04983664 0.21956416 +H 12.31845240 10.21871100 13.19751740 -0.09264365 0.03342798 1.12069167 +H 12.01294580 11.02971200 11.65258480 0.24734402 -1.17538043 0.65571860 +H 13.12373720 9.59362280 11.76418700 -1.04109546 0.12037116 0.23154837 +H 8.56012280 11.31517200 12.15898760 1.39572019 -0.60329119 -0.54692827 +H 8.27038360 10.42520820 8.58007920 1.60738764 0.51331653 0.07091130 +H 9.74708460 10.92529660 9.49736060 0.19611567 -0.15816903 0.74226459 +H 10.35919940 12.52083240 7.65316100 0.92057338 0.38850054 -0.08099419 +H 8.90355720 12.13474380 6.81138060 -0.29332844 -0.08600951 -0.41472517 +H 8.83677280 12.87956620 8.38203940 -0.96449530 1.15002779 1.11964114 +N 10.10350560 9.69406460 7.87179940 2.27975477 7.05538231 -4.70341145 +O 9.43399480 10.94576060 11.80746720 -1.44245050 0.97621347 0.51470974 +O 10.85196360 10.00388200 6.86573320 -1.01314999 -0.22985748 1.14400709 +O 10.03521780 8.63807040 8.32121220 -0.83531363 -6.64141133 3.13384817 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=1.0 energy=-135.6086783 stress="0.0005559996060579142 -3.85300029962839e-05 -0.0002268251984719012 -3.85300029962839e-05 0.0004975604559764151 0.00046773842550879897 -0.0002268251984719012 0.00046773842550879897 0.0004924455579722812" free_energy=-135.6086783 pbc="T T T" +C 9.44788380 9.62885000 12.02804380 1.17491783 1.72594020 0.99401723 +C 10.84753060 9.10476200 11.65908980 -0.72215917 -1.04283269 2.14735705 +C 8.35719440 8.61493840 12.13940340 -1.44473910 0.38600176 -3.30378232 +C 11.98561500 10.13018080 11.77115320 -1.07072994 -0.99065224 -1.29534356 +C 9.24384440 10.61884740 7.77451240 -2.03155637 2.81815171 2.17856501 +C 8.53950140 9.32677600 7.76196160 0.78834313 -1.96848864 -1.37109830 +H 9.55633100 10.17457900 13.01895600 -0.07565180 -0.56837859 -0.38295517 +H 10.99439340 8.21090480 12.35040120 0.18759076 0.82282855 -0.32443344 +H 10.75597340 8.61475060 10.70854000 0.23349807 -0.00909436 -1.15035119 +H 8.27650540 8.03010820 11.12999360 -0.01252557 0.85089101 1.37200245 +H 8.56808160 7.89996800 12.86556780 0.33731933 -1.37384743 1.67182240 +H 7.34945500 9.09290780 12.32588500 0.80777746 -0.40255872 -0.05385639 +H 12.07697300 10.57047480 12.73850820 0.08916624 0.22225081 1.08361881 +H 11.76339280 10.92336280 11.06224340 0.21746134 0.36295976 -0.29356538 +H 12.88931840 9.61136100 11.47526060 0.63196400 0.10444998 -0.03571527 +H 8.34874520 11.20896260 11.35503340 1.95344358 -1.32542873 -0.58028633 +H 8.83214300 11.30060000 8.68407920 0.68483111 -1.27925212 -1.86811265 +H 9.08603980 11.23141060 6.85782460 0.42063538 -0.28888306 0.35897926 +H 8.96240900 8.66137420 6.96510600 -0.07568051 0.36627989 0.21520730 +H 8.65314500 8.71849460 8.64687240 0.03163376 0.08363673 0.77895107 +H 7.49706600 9.38484380 7.50688800 -0.79975795 0.48824829 0.01417086 +N 10.66606840 10.57207040 8.12145740 1.02316812 1.57550382 -0.66366034 +O 9.19152600 10.67753220 11.06668820 -2.33198209 1.23754255 0.15005831 +O 11.19150860 9.48281420 8.28611880 0.51038450 -1.07765140 0.32754316 +O 11.27094300 11.67482980 8.18504480 -0.52735209 -0.71761707 0.03086741 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=1.0 energy=-148.48957682 stress="0.00032688898539693387 -9.841523584414047e-05 -0.00025885233538916464 -9.841523584414047e-05 0.0007837294363795026 1.8364666927487847e-05 -0.00025885233538916464 1.8364666927487847e-05 0.00027625952360919636" free_energy=-148.48957682 pbc="T T T" +C 8.54351580 9.13986880 12.17867580 3.90902632 -0.08677016 -1.19685165 +C 9.79058520 8.36676640 11.56914140 -1.33401219 -0.18373969 -0.54032371 +C 7.30887040 8.57995840 11.67687860 -2.09802616 -1.04986160 -1.25384985 +C 11.11094620 8.81307000 12.07963800 2.35464385 1.76035774 0.71925891 +C 10.99233840 10.85498980 8.53625120 0.14694238 -0.90405661 -0.20775354 +C 11.12455680 11.26270360 7.07265880 3.02416737 -2.51852227 0.45564288 +C 10.81656620 12.05461200 9.44046060 -0.25021107 0.70771449 -1.01582288 +H 8.65852020 9.05698140 13.24472480 -0.21077469 -0.00101146 1.07418990 +H 9.69975220 7.27341800 11.74050300 -0.27818982 0.22633028 0.19223157 +H 9.70779040 8.46190840 10.45885120 0.13406613 0.17328559 0.37326122 +H 7.22865240 8.59184900 10.55788320 0.20134212 0.23619758 0.56275759 +H 7.15877440 7.50504540 11.94490960 0.21187815 0.51977842 0.16334388 +H 6.45387380 9.13386800 12.07102300 -0.45757856 0.06302958 0.05300742 +H 11.19230560 8.72175400 13.20890120 -0.06743185 -0.21011724 -0.92340625 +H 11.33870600 9.94391560 11.91075980 -0.53720620 -1.60037414 0.00069816 +H 12.00019160 8.26573520 11.61318900 -1.03087807 0.41468005 0.52792611 +H 7.99828920 10.97995660 12.14357260 -0.13088121 0.62294968 -0.03711037 +H 10.14132100 10.14790960 8.64800320 0.04256789 0.21651574 -0.02011956 +H 11.89666660 10.23231680 8.81597260 -0.53746041 0.59581389 -0.09089210 +H 12.01530160 11.88985780 6.98340420 0.00207657 0.60002434 -0.03355633 +H 10.29558880 11.74068520 6.71527300 -2.44772593 1.72239813 -0.82652253 +H 11.72406200 12.68722400 9.40191960 -0.21504064 -0.04798572 0.26484155 +H 9.94519520 12.68621960 9.11426020 0.52998747 -0.34276374 0.06061280 +H 10.57679420 11.72338260 10.42335480 0.00510413 -0.10874032 1.23135904 +H 10.58929400 9.47121340 6.14644600 0.95594158 0.60034237 -0.03218188 +H 12.27918860 9.62385700 6.34392920 -1.56629490 0.86701581 -0.24165071 +N 11.38334160 10.16537740 6.09781460 0.31365252 -1.37612820 0.44620768 +O 8.78838140 10.53993440 11.79583940 -0.66968477 -0.89636254 0.29470264 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=1.0 energy=-148.6253345 stress="0.0004365112316086544 0.00016603441003100675 -1.4285222804319678e-05 0.00016603441003100675 -0.0001367388820657044 -6.474266860054784e-05 -1.4285222804319678e-05 -6.474266860054784e-05 0.0005677879381024607" free_energy=-148.6253345 pbc="T T T" +C 8.85436600 9.37611380 11.88572300 -0.56714876 1.60440197 0.78246676 +C 9.98668780 8.49392460 11.53424180 0.60446210 -0.43549924 -0.63034229 +C 7.47722260 8.83652940 11.52911260 0.51659239 -0.40533379 -0.71755255 +C 11.31959180 8.96018200 12.03031880 1.66702572 -0.00956514 1.28704824 +C 10.12432120 10.94191460 7.55237980 2.01276872 2.50470076 -1.03154354 +C 11.43527120 10.69771700 8.32606700 -0.31718752 2.50059385 2.11611461 +C 9.24435000 9.76789120 7.52774060 -2.56558812 0.20509227 1.65464761 +H 8.91537500 9.61515840 12.95863380 -0.19620439 -0.43551466 0.45329033 +H 9.78772900 7.53207800 11.98468760 -0.20558695 -0.83453728 -0.08123437 +H 10.04716280 8.41527320 10.43123660 -0.20211327 -0.29905726 0.11750365 +H 7.45243320 8.65672620 10.44580100 -0.04345117 -0.06007287 -0.18723001 +H 7.26646680 7.87141920 12.00750740 0.06495992 -0.00815957 0.19978130 +H 6.66121580 9.51478620 11.74129740 -0.31333246 0.46484149 0.34198814 +H 11.40191620 9.05738220 13.15220980 -0.36054488 -0.27643565 -0.63641231 +H 11.58003120 9.94857700 11.68408320 0.00558010 0.65533369 -0.43505207 +H 12.18911500 8.31494980 11.73608320 -0.70078065 0.11789370 0.03305016 +H 8.36782180 11.26006760 11.43843100 0.38793166 -0.29750207 -0.06666610 +H 9.66319120 11.89494300 7.94520540 0.00627769 -0.83155459 -0.04617099 +H 10.48998600 11.27310800 6.51279360 -0.60798927 -0.52878910 0.76577826 +H 11.95162340 9.87266560 7.96813900 1.03214663 -1.96743114 -0.99683238 +H 11.22377920 10.48268940 9.42249880 -0.00463522 0.15820636 -0.98650054 +H 9.72277580 8.90499860 7.14885100 0.70530139 -1.27838042 -0.43499640 +H 8.88834800 9.57695460 8.59890980 0.44056289 -0.09587610 -1.04563664 +H 8.29943920 9.90623760 6.95720640 0.37399602 0.09489154 0.00990406 +H 11.93984480 12.65285300 8.80478520 0.76798349 -0.77586933 -0.57265910 +H 12.69489180 12.13019140 7.42318880 -0.01083084 0.10577263 -0.47114378 +N 12.45504840 11.83837340 8.36527060 -1.84038770 -0.08011941 1.02737079 +O 9.13633440 10.66918040 11.27062120 -0.64980751 0.20796938 -0.44897085 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=1.0 energy=-148.21761218 stress="0.00022642419399358148 0.0001606239890527805 9.849891575699118e-05 0.0001606239890527805 7.767258514723673e-06 0.0002654379763622126 9.849891575699118e-05 0.0002654379763622126 0.0006738005011338636" free_energy=-148.21761218 pbc="T T T" +C 8.71569680 9.36873040 11.98372540 0.57967186 -0.51684753 -0.77389516 +C 9.94588680 8.50473640 11.45131520 -1.80088924 1.08818677 0.75296802 +C 7.35721520 8.79357680 11.54834120 0.42559386 -0.22372102 -1.77168224 +C 11.29314440 9.03137460 11.88713480 -2.01118693 0.63823993 2.23621485 +C 11.21745500 10.50982900 7.30069980 0.24956485 -1.66132933 1.00049835 +C 10.81962340 11.32168540 8.60167780 -0.26344096 0.09246684 -2.46044440 +C 10.01983220 9.75107580 6.66055000 0.41542634 3.22449465 -1.02283786 +H 8.75241060 9.36019920 13.10676500 0.13550049 0.39961895 -0.43339284 +H 9.71897260 7.47892480 11.73301060 0.28255446 -0.47649870 0.47218571 +H 9.86401920 8.48358900 10.37989940 -0.03898874 0.22099572 -1.03253845 +H 7.35078540 8.68986880 10.38423000 -0.09776713 0.34662851 1.68001977 +H 7.21034140 7.76644720 11.92262220 -0.09949521 0.15905377 0.21852198 +H 6.52037560 9.45267920 11.85877400 0.18508119 -0.28788185 -0.08078220 +H 11.34227260 9.01809020 13.01402920 0.25871337 -0.23134263 -0.73259838 +H 11.40207740 10.07151380 11.63204200 0.10138259 0.68022480 -0.44579207 +H 12.03385620 8.45299200 11.45868900 2.04564104 -1.24551797 -0.77749149 +H 8.17752920 11.26298080 11.76639840 0.04399565 0.06559228 -0.05335465 +H 11.74492440 11.14359680 6.56738120 -0.10598701 0.00794233 0.07082240 +H 11.93698100 9.67508080 7.61144600 -0.32475486 0.97400809 -0.23245146 +H 10.23219380 10.68346960 9.21786640 -0.56507707 -0.77399685 0.86429050 +H 10.05731760 12.05894080 8.18930020 0.92070895 0.02944237 0.83720165 +H 9.54401420 9.08802240 7.31338460 -0.77991866 -1.25559719 1.18581513 +H 9.27952020 10.50440140 6.29345320 -0.07624239 -0.15850089 0.57040113 +H 10.25540960 9.30103380 5.71907540 0.66432159 -0.92450726 -0.61592791 +H 12.44181100 12.52917900 8.77277900 -0.00534333 -0.15824778 0.34498807 +H 12.49298580 11.20524180 9.64536180 3.58091103 -4.19601146 1.74794423 +N 11.91935780 11.87390080 9.37233580 -3.68434827 4.82488299 -2.28975482 +O 8.88147780 10.69984640 11.39642300 -0.03562747 -0.64177750 0.74107212 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=1.0 energy=-148.31546994 stress="0.00016035886846964034 -0.0002955365181671237 0.0002845649250407537 -0.0002955365181671237 0.000446009135773803 -0.00019221504421043666 0.0002845649250407537 -0.00019221504421043666 0.00037053144596728345" free_energy=-148.31546994 pbc="T T T" +C 8.74580720 9.40997180 11.86418600 -0.01076806 -2.18583193 1.66299219 +C 9.86849180 8.40330520 11.55633560 0.10123302 1.69655073 -1.83560426 +C 7.40194160 8.81660500 11.49759760 -1.92849423 1.68970948 -1.06566362 +C 11.21144440 8.85481940 12.03681220 1.32663910 2.21648005 0.25963226 +C 11.64214600 10.77074300 8.45158180 -2.23363900 -1.53140622 -0.65067824 +C 10.37414640 11.01809680 7.57936580 -0.06342107 1.07222704 -0.02867445 +C 11.94874540 11.88677200 9.32522260 0.34425232 2.45153308 1.61557866 +H 8.79164140 9.50999900 12.98253380 -0.23315897 0.32923179 -0.22188398 +H 9.65506880 7.44448800 11.92932920 -0.67320369 -1.53035201 0.66941206 +H 9.86287740 8.34674820 10.43959720 0.17407113 -0.25019896 0.29357232 +H 7.29438520 8.58034060 10.40542840 0.32033705 0.45157056 0.40685210 +H 7.12942340 7.88889680 11.96092700 0.11245054 -0.70582294 0.88158237 +H 6.54209660 9.56839040 11.74615860 1.19083677 -1.03815413 -0.35195948 +H 11.23359480 8.97461560 13.16333820 -0.03859496 0.03871867 -0.87593448 +H 11.49055300 9.88716980 11.54886940 -0.50476644 -1.55005267 0.99335792 +H 12.05723320 8.20305920 11.78076340 -0.15889974 -0.29943616 -0.09055819 +H 8.31234720 11.29336940 11.38896860 1.30279261 -1.45618908 -0.25202055 +H 11.44366000 9.85997720 9.06433740 0.09998486 0.17383107 -0.18453538 +H 12.45459060 10.53107700 7.80643320 1.03143880 -0.29326579 -0.81808258 +H 10.54085760 11.96625500 6.98949100 0.04894757 -0.63697145 0.13417389 +H 9.52088740 11.33253580 8.26251120 0.55276843 -0.73425890 -0.57615310 +H 12.08233020 12.87766600 8.80491160 0.26496752 -0.73604195 0.04952479 +H 11.12352300 12.12366040 10.03483340 0.16866739 -0.39284635 -0.09253713 +H 12.84501500 11.67210000 9.94168660 -0.12433271 0.29508168 -0.12545118 +H 9.69593660 9.12200120 7.23611360 0.21824809 0.62898054 -0.75190519 +H 10.67556020 9.67772720 6.09924600 4.02213100 -1.40687157 -3.02950650 +N 9.97020420 9.94451600 6.64360220 -4.33387546 1.09585966 4.48734982 +O 9.03574140 10.59349340 11.21667680 -0.97661189 2.60792576 -0.50288007 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=1.0 energy=-148.52854128 stress="0.0006722782906806976 0.0002556083796775872 0.00016241980229998872 0.0002556083796775872 0.0005195564828454149 -0.0003182876802592275 0.00016241980229998872 -0.0003182876802592275 -2.7301047482617215e-06" free_energy=-148.52854128 pbc="T T T" +C 8.79110340 9.37115320 11.93660080 0.26370429 1.64799906 -2.94637796 +C 9.98108200 8.55476940 11.51475160 -0.38794171 -3.29577066 -0.10010012 +C 7.41072520 8.85177500 11.47888080 1.90570215 0.73223726 0.66600797 +C 11.36996360 8.95680780 12.01405560 -1.56618789 2.44594821 -1.44779809 +C 11.05129680 11.53691180 7.59131260 -1.32008178 -2.14106340 -1.84968769 +C 10.72911360 10.22218060 8.36164420 0.39279024 0.72177341 0.57061105 +C 10.42849640 12.74211540 8.17510020 -1.23151231 0.81278129 0.80801005 +H 8.85120300 9.49872720 12.97457560 -0.20130328 0.40514009 2.04230157 +H 9.75325900 7.47843380 11.90446840 0.26767157 1.25308785 -0.30489842 +H 9.96579500 8.36010520 10.41203140 0.14500289 0.51666565 0.42145515 +H 7.41791180 8.69389060 10.42575600 -0.02594105 -0.09823894 -1.17168304 +H 7.25791160 7.91961600 11.96672220 -0.57551529 -1.08940162 0.61012027 +H 6.66745980 9.58088480 11.74197320 -0.75476164 0.35234679 0.23880102 +H 11.43584560 8.99833380 13.07729840 0.14659453 -0.19089875 1.11445826 +H 11.47146780 10.02272920 11.64360560 0.33457626 -0.70181638 0.42892901 +H 12.14836040 8.39218880 11.56095420 0.79528744 -0.80095217 -0.31389149 +H 8.31055340 11.32442380 11.58379340 0.19305517 -0.11837307 -0.05972549 +H 12.11178520 11.60433140 7.45821780 1.12559721 0.27852840 0.13400098 +H 10.66876300 11.36681160 6.53455680 0.20838449 0.22140300 0.62155287 +H 9.62754300 10.13132440 8.47466420 0.33376735 -0.01944442 0.06459838 +H 11.16306820 10.37570460 9.38646180 -0.46277148 -0.31651235 -0.42360421 +H 9.29373880 12.64139020 8.30678140 1.20034125 0.20899968 -0.50318830 +H 10.78603760 12.85264900 9.19775840 0.18901908 0.23144658 0.50087192 +H 10.70768760 13.66826160 7.63699620 -0.35639191 -0.17542763 0.04332346 +H 12.30465400 9.03685860 7.73204500 -0.87773882 -0.07204504 0.16440741 +H 10.92698080 8.80477900 6.86277260 0.05030719 0.10068713 0.45612627 +N 11.26241780 8.96099880 7.83279280 0.75605848 0.16259381 -0.61072895 +O 9.04018820 10.74411660 11.28302240 -0.54771244 -1.07169379 0.84610815 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=1.0 energy=-148.59004786 stress="0.00022059735200949453 0.00025132500672674904 0.0001220132334114259 0.00025132500672674904 0.0003513111367952374 -4.574063124414304e-05 0.0001220132334114259 -4.574063124414304e-05 -0.0001093399115464112" free_energy=-148.59004786 pbc="T T T" +C 8.79402780 9.40147860 11.87882960 -0.52609702 0.51812358 0.92230008 +C 9.94003080 8.46227300 11.74371800 1.95457323 0.97051581 0.49819350 +C 7.48425580 8.68887140 11.60626880 0.00209353 0.68899881 -1.53421847 +C 11.30914920 9.13495020 12.17507300 -0.48198799 -3.88049948 -2.34956903 +C 10.66286460 11.56182000 7.60335520 0.14698350 1.26343149 -0.28265539 +C 11.05237840 10.16960740 8.08714440 -1.21219738 -0.51884259 -0.72692891 +C 11.92006020 12.46336240 7.54852780 -1.18545919 1.88821884 -0.43799919 +H 8.77590920 9.78997000 12.93210520 -0.01685217 -0.09007185 -0.31867650 +H 9.78909980 7.56646220 12.33546600 -0.26733933 -0.32502631 0.42587449 +H 10.00906760 8.13476220 10.71687500 0.12023222 -0.16097172 -0.75638547 +H 7.48636200 8.29427080 10.56318480 0.03086583 -0.01364926 0.40302669 +H 7.26207280 7.89356940 12.28945520 0.04756579 -0.68430634 0.62864885 +H 6.66490740 9.39724920 11.65409200 -0.55458213 0.35979595 0.08603828 +H 11.31846140 9.42522640 13.15488980 -0.12160675 0.87851326 2.88986873 +H 11.52365800 9.93692960 11.54510540 0.42106535 1.63079684 -1.16486279 +H 12.11737380 8.35394900 12.03274560 -0.51096256 0.71968005 0.15494699 +H 8.28054240 11.15784420 11.09999480 -0.53787689 0.37282933 0.13898467 +H 10.24115800 11.55926100 6.55313100 0.01110812 -0.26649404 0.86899929 +H 9.90839940 12.05309180 8.30217680 0.55476039 -0.63636734 -0.68448521 +H 11.47442300 10.26883120 9.08748680 0.46144261 -0.12899567 0.15956129 +H 11.80229900 9.75401720 7.34495780 -0.54495535 0.05468531 0.88048934 +H 12.33512440 12.63602800 8.54685900 0.39282761 -0.32385771 0.06169456 +H 12.64593020 12.11894000 6.81300000 0.43117418 -0.35008263 0.11364234 +H 11.66189600 13.52843920 7.18859260 0.08068433 -1.22271677 0.35673229 +H 9.42468680 9.17368980 7.32678840 -0.37814056 -0.12431886 -0.52448463 +H 9.26033320 9.61976600 8.84511740 -2.53946685 1.63207291 2.65396692 +N 9.87279880 9.24347300 8.22714140 3.78106836 -1.28354697 -2.42929792 +O 9.01535260 10.54847520 10.99803800 0.44107913 -0.96791463 -0.03340479 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=1.0 energy=-148.57627657 stress="0.0006002263467805559 -0.00017475090221963125 0.00036614194863677797 -0.00017475090221963125 0.0005006496846767619 0.0002080307599505324 0.00036614194863677797 0.0002080307599505324 -6.7449804595226305e-06" free_energy=-148.57627657 pbc="T T T" +C 8.90694000 9.51332620 11.82405180 -1.08284397 0.26378977 0.05148458 +C 9.99847500 8.57321520 11.38063320 0.81647380 0.91864360 0.87444685 +C 7.49897020 9.05970580 11.39501000 0.59999074 -2.63412288 -0.89591479 +C 11.36606680 9.03060140 11.88434880 1.14116249 -2.02945819 -0.12683219 +C 10.04857340 10.69677260 7.73123500 2.98733477 0.32859809 -1.92935200 +C 11.51119920 10.72448740 8.38548520 -3.43951109 0.68226280 2.38590498 +C 9.85871460 9.41182040 6.89180280 -2.07031977 1.59911589 1.20839485 +H 8.91362600 9.58863560 12.94074420 0.17611176 0.21274810 -0.28625371 +H 9.78435180 7.59056920 11.73874500 -0.25719609 -1.06596577 0.32891325 +H 10.03881520 8.55223940 10.31994100 -0.23838267 -0.13560445 -1.43809518 +H 7.52736360 8.86514800 10.26828060 -0.18323525 0.37734363 1.06842763 +H 7.27008280 8.00655760 11.85081660 0.22117328 1.64102506 -0.48501039 +H 6.67742280 9.73308140 11.62492220 -0.12525402 0.33370023 0.21237492 +H 11.39098000 9.04159480 12.96298380 -0.08549769 0.12606992 0.81364845 +H 11.64077720 9.99981240 11.54002740 0.21998388 1.01515663 -0.47199649 +H 12.22760420 8.30995500 11.60863240 -1.21687936 0.83155300 0.06412400 +H 8.46740440 11.42957400 11.45402620 1.18055752 -1.00396458 -0.41012962 +H 9.33013320 10.82709440 8.48943120 -1.12204547 0.03367521 1.17871546 +H 10.02387180 11.58522740 7.04876880 -0.27320195 -0.30538917 0.32777426 +H 12.26231840 10.79821440 7.67964980 1.67410867 -0.08438287 -1.81864520 +H 11.57140380 9.77253520 8.93939540 0.45440133 0.09813614 0.04931212 +H 10.59480060 9.31182540 6.16090320 1.44190815 -0.03217520 -1.58801660 +H 9.96793280 8.57626220 7.55328280 -0.30907290 -0.99645466 0.47074145 +H 8.84935220 9.45932520 6.40333180 0.60728774 -0.44530049 0.29619016 +H 10.97325000 11.91321580 10.05634180 0.28551590 -0.57924399 -0.25219224 +H 11.64616360 12.75744300 8.88760200 0.24244776 -0.05484283 -0.38948788 +N 11.73611380 11.85074780 9.35522020 -0.47040863 -0.26788079 0.05703991 +O 9.20315120 10.78409380 11.19623680 -1.17460893 1.17296780 0.70443342 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=1.0 energy=-148.48747136 stress="0.0002708335487902284 -2.774481878146752e-05 0.0001371592102562779 -2.774481878146752e-05 0.0006351864187681449 -0.00023755759824404003 0.0001371592102562779 -0.00023755759824404003 -0.0002914360463997104" free_energy=-148.48747136 pbc="T T T" +C 8.79676120 9.40697820 11.95818540 0.24345152 0.20114887 -1.29219640 +C 9.95963780 8.52766720 11.48591220 -1.19673763 -0.60448662 0.69089961 +C 7.42207420 8.89499020 11.53549560 1.32813984 1.08678099 -1.43352065 +C 11.30250400 9.08502120 11.90296920 1.00475811 -0.91069863 -1.44102525 +C 11.34419880 11.40031860 7.64691640 1.89545001 -2.73364520 0.95431988 +C 10.48057300 10.28572420 8.25131760 0.39003899 -1.09455460 1.15622266 +C 12.65860860 11.63104680 8.46382080 -2.05757681 -1.37274587 0.87345565 +H 8.84484380 9.41219160 13.02293440 0.05193441 0.51943228 1.44109780 +H 9.80283540 7.47926660 11.90690160 0.11780681 0.96092428 -0.30432424 +H 9.81437760 8.44197780 10.41042760 0.42064715 -0.10661760 -0.51682964 +H 7.41842400 8.87000540 10.43209380 -0.19183975 0.08998285 -0.01273559 +H 7.25248240 7.90156800 11.85112660 -0.30654946 -1.35114951 0.75455647 +H 6.65070020 9.56304620 11.87220920 -0.72670091 0.35735264 0.32029682 +H 11.39349060 9.14603280 12.99126020 0.04269329 0.27226636 0.11164992 +H 11.47802480 10.06089060 11.38235520 0.07611140 -0.52528979 0.61996601 +H 12.07399280 8.32644300 11.53298680 -0.44762814 0.99817977 0.46054146 +H 8.30009940 11.31401460 11.69232980 0.21073057 0.00322509 -0.12638052 +H 11.63185700 11.10017560 6.65312280 0.16708609 -0.22988825 -0.92340441 +H 10.76602100 12.24844380 7.54557500 -1.30098435 2.35977873 -0.04567780 +H 10.21500660 10.54752420 9.31721240 0.01604251 -0.01581649 -0.82560770 +H 11.04294180 9.30764420 8.38149580 0.05927314 0.89339295 -0.25309730 +H 12.35046920 11.94409820 9.47794080 0.27472959 0.23519473 -0.06222252 +H 13.23000780 10.68811200 8.62126520 -0.17006554 0.35587712 -0.38557315 +H 13.23506080 12.37217180 7.99264600 1.15285747 1.13954882 -0.53873576 +H 9.38363620 9.70212980 6.64237700 0.74892043 -0.85786153 -3.85248440 +H 8.60025240 10.75194320 7.59177560 0.79875210 -1.44370317 -0.16495815 +N 9.25216580 9.90023960 7.56001160 -1.96830589 2.76697410 4.01708192 +O 9.05962520 10.77107320 11.39865720 -0.63303497 -0.99360230 0.77868528 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=1.0 energy=-148.57039251 stress="0.0003069108509113504 -0.00010271835068834379 -1.918992550562126e-05 -0.00010271835068834379 0.0002139615230615653 3.252170161738014e-05 -1.918992550562126e-05 3.252170161738014e-05 0.0001136458163451938" free_energy=-148.57039251 pbc="T T T" +C 8.75700480 9.45302200 12.03404140 2.21224382 -1.06754300 -0.91971622 +C 9.95748580 8.55194640 11.56721040 0.61396449 0.53054925 0.89277499 +C 7.48434000 8.79643120 11.59982800 -1.59572574 1.69155323 1.76635844 +C 11.38912340 9.08330200 11.90020300 -1.73423688 -0.67521612 2.35096241 +C 10.09933540 10.85842040 8.09258720 -0.24676274 0.94031267 -0.47191382 +C 11.59633740 10.74040100 7.89504340 0.01205684 -0.17303613 -1.06193399 +C 9.34428320 9.54733480 7.81565620 -0.81676408 1.99053705 2.44566746 +H 8.78837480 9.55161100 13.13978460 0.07701125 0.09321093 -0.11648982 +H 9.85740280 7.57997260 12.04604320 -0.19099853 -0.40083640 0.36623623 +H 9.92920800 8.31320580 10.50565920 -0.41212228 0.30933231 -0.49866101 +H 7.43926620 8.67959940 10.55294200 -0.05419190 -0.13347551 -1.57892692 +H 7.31515740 7.83662240 12.08149860 0.01218650 -0.31064456 0.25027187 +H 6.64316600 9.50429960 11.93109440 0.51324265 -0.95010273 -0.49047785 +H 11.43095560 9.18911040 13.06528380 0.27052162 -0.09598035 -1.75037960 +H 11.51162400 10.05484260 11.47093320 0.44405336 0.78127078 -0.43864367 +H 12.12023320 8.34552140 11.57290860 0.37526706 0.07566532 -0.07728569 +H 8.23503540 11.26099680 11.65185780 -0.78014208 0.92752015 0.11443163 +H 9.97287920 11.20356080 9.12892440 -0.50467340 -0.00379836 0.03670614 +H 9.69323180 11.66843260 7.39397580 0.35442289 -0.67610724 0.72187399 +H 11.75936440 10.29417980 6.90161360 0.21309021 -0.13548525 -0.11104633 +H 11.98562640 10.04350320 8.60916620 0.32539224 -0.88496268 0.71387360 +H 9.35330980 9.32296240 6.80981800 0.10464601 -0.72324668 -2.51994621 +H 9.72389220 8.73230120 8.40398220 0.31779549 -0.66321247 0.36019678 +H 8.29181040 9.73638400 8.12303080 0.23436091 -0.36740251 -0.14162170 +H 12.32602760 12.40219240 8.85538300 -0.09312015 0.12164868 0.34801931 +H 12.12838020 12.61316140 7.21561700 0.64327655 -1.12933491 1.38338123 +N 12.45034940 11.90990820 7.97386200 -0.55599233 1.69655283 -1.77341669 +O 8.98371140 10.73013100 11.39337980 0.26119823 -0.76776830 0.19970546 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=1.0 energy=-148.7068102 stress="0.0002368043666812193 0.0002285299106519081 7.311428620242166e-06 0.0002285299106519081 0.00023159620180621725 2.9500305638213444e-05 7.311428620242166e-06 2.9500305638213444e-05 0.0004260736869691315" free_energy=-148.7068102 pbc="T T T" +C 8.65266140 9.32520580 11.97629400 -0.03698177 1.18075118 1.89087012 +C 9.80711820 8.47950240 11.60011900 1.35663051 1.05579868 -1.88584328 +C 7.30738480 8.79049680 11.53673920 0.71605079 0.88009708 -2.93501531 +C 11.12282120 8.89128580 12.25194020 1.00560786 -1.42298956 -0.67599663 +C 11.12020840 10.55572620 8.57271320 0.20543896 0.43395021 0.13713202 +C 10.83381140 11.18969020 7.20795240 1.78861700 0.25597661 -0.54868563 +C 12.41084780 11.09010720 9.23849660 -0.18796996 -0.65398991 -0.80869592 +H 8.67392200 9.40230960 13.11957320 -0.17887432 -0.02834804 -0.82140566 +H 9.58439460 7.45917620 11.77640660 -0.23700190 -1.40972552 0.42740522 +H 9.95786480 8.56295980 10.48368160 -0.29716267 -0.07532775 0.59182401 +H 7.35923300 8.77820320 10.37800120 -0.17200177 -0.25605270 1.33167602 +H 7.07977920 7.79389160 11.86927120 -0.08577350 -0.61589049 0.43376484 +H 6.49867560 9.47960440 11.73190900 -0.51601598 0.29230485 0.50405319 +H 11.08894680 8.68135680 13.31014920 0.01579250 0.06390122 0.79865381 +H 11.41231240 9.92446400 12.09043220 -0.17652883 0.40365429 -0.08581761 +H 11.97524860 8.24749060 11.84779200 -0.82063097 0.62434584 0.33082802 +H 8.23331960 11.24444820 11.80537560 0.02135260 0.19515408 -0.05035557 +H 10.27563960 10.80295640 9.23363700 -0.12547963 -0.36985272 0.10783247 +H 11.18615540 9.44702740 8.40768600 -0.11142372 0.55054646 0.36626056 +H 11.72082160 10.92132980 6.54394740 -0.76278186 0.21892259 0.34800127 +H 10.90813600 12.32275260 7.25700300 -0.43894023 -0.87750552 0.07765891 +H 13.27397580 10.81464560 8.62461480 0.27230532 0.00572161 -0.22258191 +H 12.44113300 12.17906540 9.34510120 -0.23849008 0.12269720 0.14880642 +H 12.57166420 10.59631900 10.19077400 -0.00122553 0.04311215 0.54271312 +H 8.81142720 10.94708700 7.06997280 -0.99909677 0.25784658 0.69887897 +H 9.63147060 9.79295460 6.31099500 0.15182296 -1.62975911 -0.31775502 +N 9.63180680 10.74908280 6.54505060 0.47332524 1.65982977 -0.56196677 +O 8.95328280 10.68388560 11.46765740 -0.62056425 -0.90516907 0.17776033 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2,4-trimethylbenzene perturbation=1.0 energy=-139.93596429 stress="0.000719474217158668 -0.0001929324245448383 3.964594113742794e-05 -0.0001929324245448383 0.0003280399758533289 -7.147021028357276e-06 3.964594113742794e-05 -7.147021028357276e-06 0.0005607306949413701" free_energy=-139.93596429 pbc="T T T" +C 9.80659940 9.38146060 8.96121740 1.19541086 0.91619079 3.05808665 +C 10.76615520 10.48329780 8.93442060 -1.28651445 -1.29083003 -1.31827346 +C 10.21765820 9.26803880 11.40080020 -1.06662070 -1.84351972 1.99913348 +C 9.60075640 8.80247400 10.24148720 -1.11746643 -0.42130689 -0.99198120 +C 11.40615800 10.88656660 10.10394140 -1.98921133 -1.53037277 0.13437489 +C 11.07248560 10.31990340 11.36069180 1.56505659 1.19113055 -1.50457335 +C 9.06203280 8.90084540 7.80693040 -0.85981173 0.08117471 -0.77566713 +C 10.99523700 11.13448260 7.57484340 0.94393148 -1.47875896 0.25513204 +C 9.93772960 8.57447000 12.76791480 -0.92717733 0.20432253 -0.31734481 +H 7.64571600 11.10072480 10.31443260 0.63646317 1.04974516 0.80790026 +H 8.98998780 11.63377840 11.02028000 -2.58389020 0.47742722 -0.48634553 +H 8.81495140 7.99615040 10.34426020 0.84520570 0.60396330 -0.13393566 +H 12.07484320 11.67226040 10.04091600 1.53334619 1.74286086 -0.03070703 +H 11.62118300 10.68804840 12.21478940 -0.03001113 0.02448312 0.53965690 +H 8.36810240 8.07176000 7.99287900 0.07365208 -0.04013271 0.38575498 +H 8.45901300 9.69530240 7.33753960 0.07891956 0.09842256 -0.08906694 +H 9.75699740 8.55323460 7.06648160 0.52248349 -0.27016509 -0.92710036 +H 11.45294440 10.40046040 6.83885960 -0.48188456 0.41431356 0.60049881 +H 10.07969560 11.49736120 7.11332700 -0.24102754 0.34133985 -0.02080721 +H 11.75104000 11.89019320 7.69863980 0.24713023 0.90804054 -0.15854661 +H 8.81686880 8.38949480 12.92406240 1.22896526 0.10824301 -0.30276258 +H 10.46512060 7.59073740 12.86207160 -0.26143069 0.56441627 -0.09348533 +H 10.24765680 9.24218620 13.60156220 0.02999564 -0.33376721 -0.29815940 +O 7.98072060 11.87661880 10.86229540 1.94448583 -1.51722067 -0.33178141 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2,4-trimethylbenzene perturbation=1.0 energy=-139.65970231 stress="0.0002443752735603518 -4.028837343024598e-05 -2.8977179792336662e-05 -4.028837343024598e-05 -0.00017991292361766565 -2.6739617495234893e-05 -2.8977179792336662e-05 -2.6739617495234893e-05 0.0004033122763190429" free_energy=-139.65970231 pbc="T T T" +C 10.46497620 9.01679120 10.62049080 1.77508291 0.30185609 -0.74319285 +C 9.24228740 8.92280200 9.92825020 0.83185227 -0.91798813 1.90161492 +C 11.18048200 10.88573920 9.16592640 -1.40221962 -0.93381996 -0.42531922 +C 11.42551500 9.96918280 10.18582780 -1.08069925 0.03524265 0.25174094 +C 9.01032500 9.84575020 8.94865340 -2.44684844 -0.36973485 -2.83355043 +C 9.96195280 10.74721380 8.48679580 -0.61780023 1.39676245 -0.14372895 +C 10.88817700 8.06397520 11.69132640 -1.05711145 1.20523025 2.65203424 +C 8.27324100 7.86834520 10.38427940 -2.19476568 2.88016680 -0.97420586 +C 12.12366200 11.90491780 8.73793100 2.91284651 1.21969168 0.67376593 +H 7.61915120 11.39463000 10.63329740 -0.27561291 -1.32788985 -1.56142242 +H 8.98960520 11.86207420 11.23985000 2.14801859 -0.61526352 -0.60371439 +H 12.34718800 10.10341140 10.70921600 0.79647683 -0.25516889 0.59821648 +H 8.00989300 9.71442380 8.33717640 1.68255230 0.46920377 1.12646351 +H 9.67191560 11.51240280 7.70744480 0.33662246 -0.89638200 0.59160051 +H 11.91358240 8.25713800 12.10078720 -0.64054394 -0.00669747 -0.39908795 +H 10.14596660 8.15981640 12.60871560 1.21720953 -0.06418635 -1.31066949 +H 10.80901420 7.02834520 11.45323700 -0.01534664 -1.12019888 -0.61673813 +H 8.60326540 6.89482520 10.27189860 0.91277709 -2.26081721 -0.39546933 +H 7.98275720 8.00235620 11.43041420 -0.01156877 0.09388621 0.24789884 +H 7.33858480 8.02420820 9.75810820 0.61919575 -0.48036767 0.64158972 +H 12.69214700 12.37539960 9.63930000 -0.77806868 -0.66545357 -1.16786960 +H 12.95573700 11.46308020 8.09453860 -0.80171819 0.48594799 0.42981741 +H 11.66438200 12.74941980 8.20795860 -0.05142536 -0.13644663 -0.14755031 +O 8.06253020 11.91991420 11.26289820 -1.85890506 1.96242708 2.20777643 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2,4-trimethylbenzene perturbation=1.0 energy=-139.96364204 stress="2.728770313610608e-05 -0.00036986769892080054 -0.00046919274082569365 -0.00036986769892080054 0.0003371615919162962 -6.06590114587197e-05 -0.00046919274082569365 -6.06590114587197e-05 -4.022737516155872e-05" free_energy=-139.96364204 pbc="T T T" +C 10.94676940 9.85131240 10.61209540 3.15735737 2.75962590 1.03116152 +C 11.03269820 10.73490020 9.48201480 0.40636136 -0.42661012 1.52739735 +C 9.10188180 8.59464840 9.71798220 0.62789174 1.05371515 -0.03054524 +C 10.01283960 8.90424740 10.75721000 -1.54294726 -2.76036355 0.02389502 +C 10.11842420 10.47587900 8.51854960 -0.73080817 0.75212726 -1.87248337 +C 9.18833860 9.44693200 8.60923780 -0.72745233 -0.63287688 -0.07078149 +C 11.96736840 10.08031820 11.73814880 -0.98836885 1.12422402 0.20976332 +C 12.00059280 11.88008240 9.35837820 0.98371463 -0.27504248 1.46177157 +C 8.10094300 7.50401140 9.82754640 -1.29210278 1.30494462 2.71511299 +H 7.66964460 11.26285280 10.24191420 -0.33515352 -1.13465095 -1.31174801 +H 8.98402080 11.60587820 10.99007500 -0.20914152 -0.23030831 -0.27223995 +H 10.03425740 8.22813400 11.64375460 -0.03658538 0.54378848 -0.36144458 +H 10.12164940 11.15696620 7.64206860 -0.21974936 -0.46715476 0.18875935 +H 8.47472160 9.32182120 7.79842780 -0.09155996 -0.10282949 -0.24481771 +H 11.86761920 9.38106780 12.54916980 -0.40480341 -0.63749439 0.54810279 +H 12.99302160 9.97200960 11.43116800 0.74518202 0.16008139 -0.56653567 +H 11.85545100 11.10583500 12.21887980 0.14194552 -0.79168405 -0.58866235 +H 11.92822360 12.61888240 10.21768560 -0.12857126 -0.58734541 -0.73247366 +H 13.06723360 11.51121440 9.41918020 -0.69992077 0.24340686 -0.15677825 +H 11.87210320 12.40807040 8.42222520 -0.08290361 0.24976236 -0.38771864 +H 8.51493320 6.59840120 10.27335840 0.04819675 -0.23984706 0.01018907 +H 7.21894260 7.86515720 10.55120680 1.56240144 -0.74595590 -1.19645108 +H 7.64179720 7.31642140 8.90217800 -0.68745789 -0.54504540 -1.52159237 +O 8.03198660 11.80199440 10.92037160 0.50447523 1.38553272 1.59811939 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2,4-trimethylbenzene perturbation=1.0 energy=-139.75103441 stress="0.0006979082864420239 6.662772294523799e-05 -4.73276160790175e-06 6.662772294523799e-05 0.00032144992837483807 -1.6299376523769582e-05 -4.73276160790175e-06 -1.6299376523769582e-05 0.0002731181970321758" free_energy=-139.75103441 pbc="T T T" +C 10.79382080 10.55566100 9.41077880 -1.38654443 -1.41999900 -1.69773067 +C 11.14591620 10.23547140 10.73347720 -0.40738860 0.51398184 -0.20126009 +C 9.19790640 8.64964300 9.30298240 0.22665605 0.34232655 0.83342214 +C 9.84650400 9.70246640 8.69414380 1.99713510 1.63796066 2.48899246 +C 10.50336860 9.16093440 11.34357980 -1.34091266 -1.23447720 -0.01316844 +C 9.48122660 8.41108200 10.63388680 1.49254977 -0.71266730 2.44616795 +C 11.36609600 11.72944600 8.67450200 1.53715522 0.60231342 0.33937097 +C 12.12986860 11.11237720 11.46846700 -1.64713033 -2.26255914 1.66253664 +C 8.21240780 7.84876880 8.58571280 -1.26084182 -2.27347935 0.53858060 +H 7.63498000 11.22377440 10.27643240 -1.11344375 -1.65287009 -1.54185187 +H 8.91174500 11.50470700 11.00461060 -1.85283032 0.89088285 -0.20228800 +H 9.60112160 9.98382440 7.72242160 -0.39623122 0.44553307 -1.92399321 +H 10.75993540 8.89606760 12.40919380 -0.32987199 0.19781293 -0.98297427 +H 9.01342920 7.51811740 11.16437240 0.41243809 1.13375828 -0.57637741 +H 10.96528740 11.83436660 7.63307760 0.33551839 -0.03037248 0.73768192 +H 11.19594600 12.67557540 9.26086100 -0.12400514 -0.45064736 -0.54265937 +H 12.53059060 11.66873020 8.65735840 -1.57160941 -0.01120595 -0.26630087 +H 13.04393140 11.00834560 10.97079980 1.89442647 0.40904111 -0.69381313 +H 11.76021480 12.11025260 11.55900660 -0.00220269 1.07761660 -0.02396785 +H 12.21069420 10.65489620 12.49533360 0.24927284 0.63092127 -0.58564856 +H 7.56067360 8.46662420 7.99931380 -0.67164835 0.49599930 -0.52007197 +H 8.71657720 7.16838620 7.87047660 -0.18688695 -0.06014898 0.16268765 +H 7.54119140 7.20269740 9.30064440 1.16606290 1.00921062 -1.17936764 +O 7.96738900 11.88431540 10.84303880 2.98033282 0.72106837 1.74203303 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2,4-trimethylbenzene perturbation=1.0 energy=-139.79479245 stress="0.0008412027628558441 -0.00018104950242948896 0.0003575068769347006 -0.00018104950242948896 0.0002857553680763334 6.618932558574506e-05 0.0003575068769347006 6.618932558574506e-05 0.00046217159231187803" free_energy=-139.79479245 pbc="T T T" +C 9.22094640 9.59558460 9.64846280 0.35234157 -0.75551953 0.79924926 +C 9.87203140 8.59672040 10.39459760 1.34561272 -1.22580710 1.16933327 +C 11.38730800 10.78309320 9.33971520 -2.73206041 -3.26879762 1.13128113 +C 9.93952180 10.66061580 9.15955780 2.37383957 1.43974029 -0.66671882 +C 11.30457960 8.66690620 10.61133720 -2.62788903 0.87205929 -1.13520672 +C 12.01985760 9.70924060 10.07121440 0.30231140 2.11110878 -1.03656113 +C 7.76355640 9.54775860 9.47151780 -1.36193142 -1.77581214 -1.17644838 +C 9.10778660 7.39325740 11.03711280 1.34106184 2.18270808 -0.18931677 +C 12.10433260 11.87155580 8.77180260 1.87730801 3.24112411 -2.59828062 +H 7.47705320 12.20968140 11.12927880 0.90920902 0.39787156 0.53483248 +H 8.93875740 11.83817200 11.02157860 0.85888562 -0.62684181 -0.45843604 +H 9.41453460 11.44363740 8.55211500 0.41253980 -0.51236926 0.44967446 +H 11.81994620 7.92525560 11.15523540 0.44779440 -1.08988295 0.75044725 +H 13.11808460 9.79252740 10.18173480 -0.38249789 -0.21258810 0.07946760 +H 7.39473080 10.41388740 8.93036640 -0.15848640 0.27028153 -0.34857964 +H 7.39768080 8.58373580 8.90407260 0.62158587 1.52075733 0.80388707 +H 7.23856780 9.52165040 10.42152980 -0.23798525 -0.07263315 0.52632378 +H 8.40154480 7.76295500 11.79179720 -0.05788032 -0.18153942 0.10141739 +H 8.59355180 6.87376620 10.27325640 -0.94069904 -0.81258783 -0.93466251 +H 9.85465540 6.73328900 11.46342400 0.07740043 -0.31683206 0.40716837 +H 11.68603680 12.25514800 7.73251700 0.50191743 -0.76268175 1.79004599 +H 12.12600040 12.79708220 9.41103020 -0.20320008 -0.48414379 -0.20372572 +H 13.20734340 11.68855760 8.56362680 -0.98142373 -0.17710799 0.28185742 +O 8.37360040 12.44269560 11.50237220 -1.73775412 0.23949353 -0.07704915 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2,4-trimethylbenzene perturbation=1.0 energy=-139.66365621 stress="7.472946393401773e-05 3.26547768334531e-05 -0.00033481739967728785 3.26547768334531e-05 -0.000391609752541959 1.2153510260483762e-05 -0.00033481739967728785 1.2153510260483762e-05 0.00022269620300778266" free_energy=-139.66365621 pbc="T T T" +C 10.42990360 10.59568700 9.26308520 -1.15431699 2.85440282 1.91047171 +C 10.38884980 9.36344900 8.65048740 0.72763926 0.32664568 -0.13167764 +C 10.44080580 9.57794000 11.49006980 -0.79872254 -0.60266720 1.20567786 +C 10.35302560 10.73907760 10.67624000 1.12984210 -1.53617971 0.43724204 +C 10.45135740 8.26991520 9.45097840 -0.58317090 -3.20683016 2.30470873 +C 10.41713340 8.29261040 10.88701360 0.45418862 2.78229038 -2.30021343 +C 10.36115100 11.89281180 8.50901780 1.24671614 0.36691959 0.04328638 +C 10.42019200 9.23715460 7.19435420 -0.00185314 3.91915899 -0.95084298 +C 10.41313700 9.67395660 13.05803300 -2.64339170 -1.30301846 -2.38677806 +H 6.64205600 11.26666980 10.28425660 -1.46238580 -0.89810449 -1.19970316 +H 8.09126900 11.12442800 10.67672880 1.97542623 -1.37194064 -0.39983128 +H 10.43092760 11.69701460 11.23008920 -0.21535071 -0.18152616 -0.73468992 +H 10.42506680 7.23295840 9.02167940 0.11954706 0.83146379 -0.01475539 +H 10.45642400 7.38468560 11.42150480 0.02639913 -1.03197625 0.81489547 +H 10.29552440 12.81293320 9.13127140 0.11951933 -0.61172315 0.03018963 +H 11.26597480 11.98528240 7.88109740 -0.00837391 0.16152570 -0.06246390 +H 9.53890520 11.94407380 7.83274900 -1.00519058 -0.10837508 -0.81203529 +H 9.51559420 9.72699080 6.75072700 0.30887779 -0.24493878 0.09682725 +H 11.28363120 9.82500480 6.72745640 -0.71786234 -0.77382638 0.46064451 +H 10.42682980 8.26567780 6.89051580 0.20532514 -2.97840424 -1.03031471 +H 10.94531800 10.51004020 13.37009120 1.15779634 1.54802866 0.95489549 +H 9.33200580 9.73696780 13.41091320 0.93894800 0.25944000 -0.36249559 +H 10.74643820 8.73020060 13.44634760 0.69058251 -0.47320626 0.51783674 +O 7.32118400 11.63350140 10.80895820 -0.51018902 2.27284135 1.60912553 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=1.0 energy=-67.44207965 stress="0.00030153503285971806 0.00013984189201820114 -0.0002656817821916878 0.00013984189201820114 0.0005476816404684865 0.0002868722174778098 -0.0002656817821916878 0.0002868722174778098 3.265706122579317e-05" free_energy=-67.44207965 pbc="T T T" +C 10.99895420 10.75825240 9.54469300 2.15286438 -0.05801007 1.17329029 +C 11.11433020 9.92187700 10.82930580 -1.49763880 0.15940824 -0.51191519 +H 7.55131100 8.32958040 9.08362800 2.54791366 -0.30150765 -1.00786264 +H 8.81065720 7.48312360 9.31133260 1.01823606 -1.96495320 1.55207613 +H 11.69442400 10.29986860 8.84682020 0.71384531 0.03144328 -0.64516670 +H 11.34199660 11.81497520 9.78512020 -0.48277821 -0.82022387 -0.37928700 +H 12.10610580 10.00462520 11.28815280 0.03220762 0.09554842 0.15588019 +H 10.93855700 8.82464320 10.56704400 0.03032075 0.75727820 0.32153636 +H 9.37563740 9.84058880 8.87191000 0.55058306 0.70659376 0.18854101 +H 9.34477220 10.75539320 11.32082340 -0.75377009 0.27005743 -1.19015940 +O 8.53256440 8.16978760 8.75052880 -3.56206761 2.32424600 -0.55398298 +O 9.73334920 10.76784200 9.03709200 -2.40059864 -0.22462409 -0.71763590 +O 10.12569020 10.42307840 11.74687840 1.65088250 -0.97525645 1.61468582 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=1.0 energy=-67.54716693 stress="0.00012280817073822577 3.497562582833065e-05 -4.957929042825289e-05 3.497562582833065e-05 9.415351468846e-05 -6.979942070566506e-06 -4.957929042825289e-05 -6.979942070566506e-06 9.558684605167347e-05" free_energy=-67.54716693 pbc="T T T" +C 10.28932760 9.90237920 10.73999400 -0.45235388 -2.03932324 0.00968628 +C 9.88973520 10.73339420 9.57754560 -1.60559586 -0.28655629 -0.29317440 +H 7.32381740 7.50842580 9.27953320 -0.21893257 0.18658424 -0.02450184 +H 8.67004240 6.86232640 9.14687240 0.50734150 -0.52427237 0.03534853 +H 9.96390560 8.82402100 10.58393660 0.31758725 0.73468044 -0.12373238 +H 9.77123740 10.19167940 11.64598200 -0.10369590 0.48311706 0.53146400 +H 8.79567080 10.64241300 9.35966100 0.38859355 -0.00844264 0.34887599 +H 10.34822120 10.33111960 8.68570140 0.68435577 -0.21991009 -0.86950261 +H 12.21867340 9.61454720 10.27919900 -0.60587657 0.21193567 0.41731509 +H 11.02773000 12.12693120 10.18887420 0.91663729 0.16704798 0.42027467 +O 8.21703740 7.68453000 8.94110820 -0.30123607 0.32599983 -0.01371989 +O 11.67942200 9.99883020 11.01457280 0.98797078 0.02111565 -0.10506756 +O 10.16525760 12.08620060 9.77615800 -0.51479529 0.94802380 -0.33326590 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=1.0 energy=-67.53679525 stress="0.00039101191583184534 -7.169084763117273e-05 -0.0003434437083005524 -7.169084763117273e-05 0.00020381458308694353 6.958086178060401e-05 -0.0003434437083005524 6.958086178060401e-05 3.780256134917133e-05" free_energy=-67.53679525 pbc="T T T" +C 9.78214720 11.29119380 10.10246920 0.36438465 -1.46096465 -1.47484573 +C 10.94279600 10.54763300 9.29168260 -1.71536777 4.11137101 -0.62860576 +H 7.48705340 7.66209840 9.46455440 0.87058216 0.21159408 0.06130874 +H 9.08581700 7.51122820 9.52183320 -0.79121717 0.30089294 -0.05345140 +H 8.95377120 11.56618160 9.40189460 0.50009952 0.33308392 0.21219851 +H 10.23203120 12.14047460 10.63210260 -0.23742504 0.11827996 0.01831240 +H 11.36754580 11.35743540 8.64164860 0.07679931 -0.39650687 0.10714165 +H 10.53000740 9.83322660 8.63477580 -0.84806733 -1.45366940 -0.99518797 +H 8.86171040 9.63175520 10.65585520 -0.58002150 -0.83089531 -0.82374619 +H 11.39709700 9.80828120 10.94876560 0.53612567 0.10449803 -0.53539316 +O 8.34087120 8.16160140 9.49937320 -0.04456387 -0.49975012 0.03624227 +O 9.28170340 10.38537440 11.06855100 0.55129283 0.84265667 1.60403753 +O 11.89046640 10.08318100 10.12371160 1.31737855 -1.38059027 2.47198911 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=1.0 energy=-67.23995296 stress="0.0002162117930712474 0.0003850189997729369 0.00018603257351937512 0.0003850189997729369 0.0002397618121578822 4.127453811364466e-05 0.00018603257351937512 4.127453811364466e-05 0.0004757558062602333" free_energy=-67.23995296 pbc="T T T" +C 10.94159120 9.80424940 10.00334860 -1.50232462 0.89296293 2.04060658 +C 10.52231560 11.12323200 9.37860780 2.83582598 0.41189963 -0.94825604 +H 7.60902660 7.90004640 9.34738120 -0.89659117 0.45683504 0.31261595 +H 8.58393580 6.77500020 9.44339800 0.43978052 -2.00993308 1.03634146 +H 11.79362660 9.33125520 9.58354500 1.36291756 -0.21909623 -0.46163368 +H 10.13483320 9.09432500 9.94871940 -0.71561238 -0.49342757 -0.32566354 +H 10.32568260 10.98356060 8.30104480 -0.00545094 -0.09519946 -0.00449231 +H 11.42887840 11.86938420 9.42021420 -0.89821089 -0.92826001 -0.00414342 +H 11.93919860 10.50572120 11.65632720 -2.64318777 -1.45639185 -0.36197650 +H 9.43308660 11.54823400 10.92590160 0.18009555 0.06869551 -1.00568356 +O 8.43763180 7.58238100 9.00046600 0.44986863 1.54789213 -1.36570328 +O 11.02683260 9.98248600 11.49291440 3.06295515 1.45023450 -0.66945114 +O 9.41557600 11.69581660 9.93598160 -1.67006562 0.37378845 1.75743946 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=1.0 energy=-67.38643134 stress="0.0002675473380618687 5.874635716067491e-05 -0.00014138969890029244 5.874635716067491e-05 0.0003345013358966622 -0.00014623211758202684 -0.00014138969890029244 -0.00014623211758202684 0.0003583536999268639" free_energy=-67.38643134 pbc="T T T" +C 10.39128620 10.03380200 9.52692240 2.42943567 -2.41249416 2.18086906 +C 9.63130480 10.87174080 10.49314600 0.18147991 1.24030806 0.49689348 +H 7.24752780 7.31579940 9.45656500 1.50958355 0.43837547 -0.29764706 +H 8.81900960 7.15198900 9.42047360 1.16537469 -1.37731841 0.51531252 +H 9.84866280 9.79371040 8.65998940 -1.07278878 -0.30098419 -1.45201483 +H 10.66053280 9.01436060 10.07422560 -0.57541169 1.65611731 -0.98759610 +H 8.71346460 10.37307600 10.78037760 -0.54477320 -0.19233277 -0.08795879 +H 9.38944060 11.85619880 9.99345620 -0.01443269 -0.37228986 0.41438734 +H 11.57555440 11.31878540 8.64155760 0.02367640 0.70939255 -0.51868671 +H 11.25265720 11.26588500 11.40695180 0.30368075 0.07489440 0.35695402 +O 8.12296920 7.74559680 9.21180040 -2.68838477 0.96170055 -0.22551259 +O 11.71752960 10.54030700 9.18375500 -0.56883103 -0.34811496 0.68130574 +O 10.35223180 11.09125400 11.74114100 -0.14860882 -0.07725399 -1.07630607 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=1.0 energy=-67.56806573 stress="0.00031289104053315125 0.00017333187015382517 -5.2943026941465156e-05 0.00017333187015382517 0.0004785447559565338 -8.343435315717722e-05 -5.2943026941465156e-05 -8.343435315717722e-05 0.00043723798668976314" free_energy=-67.56806573 pbc="T T T" +C 9.55854800 11.15237460 10.42324360 -1.39500729 -2.01196709 -0.92559346 +C 10.67504160 10.28586700 10.91956040 1.27681999 -0.87149167 2.12850262 +H 8.37217360 7.05197260 9.48137660 0.39939813 1.40315735 0.21745358 +H 9.38291900 8.24833140 9.76452940 2.00414741 0.16046449 0.31283301 +H 9.29501700 11.89476060 11.15736740 0.02015406 1.03149613 0.28369597 +H 8.61768460 10.47574760 10.35002820 1.22833107 0.95654054 -0.30313429 +H 10.43702700 9.76266820 11.93529700 0.07104138 0.95251552 -1.40097941 +H 11.64961300 10.86213960 11.12017940 -0.97363243 -0.32677163 -0.32336126 +H 10.49682600 12.36809400 9.24174300 0.07435624 0.13956290 -0.30347875 +H 11.09605060 9.57959220 9.17628200 0.15067443 0.49575456 -1.24595473 +O 8.47676340 8.04067920 9.59648220 -2.49360186 -1.64198671 -0.53367137 +O 9.88043180 11.63139420 9.07921320 -0.27623843 0.09336777 1.10213997 +O 10.95504460 9.19251860 10.03486400 -0.08644271 -0.38064215 0.99154813 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=1.0 energy=-67.63138002 stress="0.00048428147054884303 -0.0004192262833448531 7.955868182395088e-05 -0.0004192262833448531 0.00041936529423610477 8.097440588992023e-06 7.955868182395088e-05 8.097440588992023e-06 0.000537023083990816" free_energy=-67.63138002 pbc="T T T" +C 10.67815440 10.77364720 10.85162700 2.27977717 -0.30508914 -2.08164020 +C 10.67078660 11.01645920 9.30150700 -0.43853162 0.25549747 -0.55073377 +H 8.82762180 8.86894580 10.37491600 -0.02104480 -0.57095479 -0.46516710 +H 8.62925920 7.44835740 9.69306960 0.20756579 -2.47594846 0.62343963 +H 10.86760180 11.75028220 11.28951980 0.16489236 0.36189928 0.61443320 +H 11.55836340 10.06238820 11.02349640 -0.95121021 0.80266726 0.11911220 +H 11.54303400 11.66182660 8.98109360 -0.45729201 -0.57753424 0.52977689 +H 9.75332180 11.64600740 8.98721080 0.68025600 -0.74997635 0.46085568 +H 8.77330500 10.89603900 11.33985580 1.96026596 -2.13344305 0.09748103 +H 9.98417180 9.26166080 8.67524520 -0.63773941 -0.39230335 0.23019199 +O 8.58051540 8.36138220 9.54448940 -0.19843126 2.97084811 -0.23505369 +O 9.53407740 10.16084000 11.35936160 -3.22357191 1.75003541 0.49331616 +O 10.77229520 9.80854000 8.52791640 0.63506393 1.06430185 0.16398798 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=1.0 energy=-67.50128496 stress="0.0005556708283231991 -6.233772775321726e-05 5.523645698675271e-05 -6.233772775321726e-05 0.0004089610418062593 6.3684751528238e-05 5.523645698675271e-05 6.3684751528238e-05 8.075683312330106e-05" free_energy=-67.50128496 pbc="T T T" +C 10.08564580 11.51128360 10.34556780 -1.31185799 1.21032426 1.80789960 +C 9.49886380 10.12461660 10.32112680 -0.69815136 0.63230142 -4.19431309 +H 8.19652800 6.76406440 9.49862560 0.51569485 0.75872411 -0.56149579 +H 9.14442860 7.92556080 8.89670960 0.58517762 0.03276054 0.51813804 +H 9.35386280 12.18722980 10.94372480 0.80381041 -0.69225217 -0.64127206 +H 10.16690240 11.99392820 9.35108640 0.20265195 -0.49266745 0.20178123 +H 8.48181320 10.13840900 9.79409880 0.98889991 0.08832458 0.60380055 +H 9.35389280 9.66274380 11.23674800 -0.11198422 -0.81931505 2.40694432 +H 11.35740240 11.33118120 11.87539060 -0.45096077 -0.42663455 2.10183715 +H 11.25135780 9.38818720 9.81390940 -0.98899314 -0.23561804 -0.56254810 +O 8.34168740 7.40183220 8.75740760 -1.08954627 -0.85809761 0.04394191 +O 11.37727800 11.52305400 10.96192800 0.62878744 0.49781097 -2.68075430 +O 10.32011720 9.27681800 9.45410460 0.92647157 0.30433898 0.95604055 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=1.0 energy=-67.28984444 stress="0.0008311494455181106 -1.8954651819121091e-06 5.0759509871884415e-06 -1.8954651819121091e-06 0.0006501188923103277 3.67568713932391e-07 5.0759509871884415e-06 3.67568713932391e-07 0.0004338174025114323" free_energy=-67.28984444 pbc="T T T" +C 10.71445380 9.95292040 10.83875920 0.50525461 0.88493250 0.42159527 +C 9.58843140 10.63735740 10.08676180 -2.03538488 -0.08227485 2.66156021 +H 7.51889840 7.48346420 9.21412100 1.84222515 0.16226370 0.00865453 +H 8.77406960 6.58688720 9.47110620 -0.13856389 0.83884646 -0.22274008 +H 10.56143200 8.85472680 10.94707860 0.00874520 0.34257707 -0.22863044 +H 10.80567820 10.40122960 11.84569320 -0.20292574 -0.16391218 -0.03595606 +H 8.62454060 10.39480120 10.65707300 0.86648070 0.20777797 -0.39490493 +H 9.39564040 10.20316220 9.14351560 0.15858552 -0.54921580 -1.78317390 +H 11.92597120 9.76308680 9.32548920 0.66232243 1.54665591 2.17299565 +H 10.61265720 12.22021920 9.77652780 -1.50682793 0.17776229 0.46696231 +O 8.53705380 7.52205560 9.23014340 -1.66853649 -0.98580811 0.21201443 +O 11.99883920 10.29632040 10.23053600 -0.74809608 -2.05116780 -2.60521999 +O 9.64570520 12.06911100 10.06052360 2.25672140 -0.32843716 -0.67315701 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=1.0 energy=-67.30964974 stress="0.0003379678513406504 2.466219983928504e-06 3.4153063582139624e-05 2.466219983928504e-06 0.00025268815856135105 2.8836645972858277e-06 3.4153063582139624e-05 2.8836645972858277e-06 9.431691739737563e-05" free_energy=-67.30964974 pbc="T T T" +C 10.14706220 9.82394760 10.59707220 -3.44446603 1.41867027 -1.03623548 +C 11.17491640 10.29288920 9.61243320 0.40204654 2.11604431 2.02800509 +H 7.43524740 7.47976200 9.25663240 0.42747940 -0.04217151 -0.09786016 +H 8.94658240 7.16899320 9.41035200 0.49514125 -0.36288526 0.68550297 +H 10.37706260 8.88737660 11.04105680 0.41460253 -1.29392041 0.52400109 +H 9.11282060 9.73992940 10.03787460 1.70521601 -0.08919570 0.88731190 +H 11.34321440 9.56109880 8.85303500 0.10582239 -0.42754969 -0.97204414 +H 12.10969400 10.43689860 10.23043220 -0.06219181 -0.21252493 -0.60933975 +H 10.59046840 10.80272160 12.22536080 1.28873973 0.13949700 1.19012184 +H 10.44687020 12.11544380 9.74393020 -0.77657819 0.92144425 1.71608211 +O 8.29898560 7.50219940 8.79340880 -0.93576265 0.38302654 -0.60855581 +O 9.84410880 10.81425740 11.64767780 -0.66448036 -0.56462573 -1.67391386 +O 10.80544860 11.58148040 9.06218280 1.04443120 -1.98580914 -2.03307581 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=1.0 energy=-92.40218231 stress="0.000407025506135759 0.00028251058224404224 -0.0002413702740256588 0.00028251058224404224 0.0006502869886341061 1.3682324230304986e-05 -0.0002413702740256588 1.3682324230304986e-05 0.0006501926981557414" free_energy=-92.40218231 pbc="T T T" +C 11.00973140 11.23069880 9.43579440 1.12115312 0.18027538 3.53297825 +C 9.87070300 11.18255900 10.50405180 1.84535447 -1.90318847 0.12111246 +C 11.37224000 8.88086780 9.68835000 1.05092845 0.56253376 -0.71557757 +C 10.25022840 8.81408500 10.71076480 0.72230124 -1.43609966 -0.28523587 +H 6.08156620 9.28201220 9.92869960 1.25183503 0.93084624 -1.28133129 +H 7.59454160 9.68234420 9.75149460 -0.01656680 0.00345814 -0.06512018 +H 11.58799460 12.17736100 9.55904600 -0.39985677 -0.30652339 -0.37786803 +H 10.59957020 11.09446800 8.49040900 -0.85064463 -0.10407718 -2.22417286 +H 11.02113120 8.72915900 8.61429620 0.03112954 -0.32358653 0.99705714 +H 12.24093220 8.21850880 9.93593760 -0.73516571 -0.01272163 -0.21025886 +H 10.27674320 11.32895080 11.54638340 -0.17975348 0.13939360 -0.70850563 +H 9.11767940 11.90768120 10.26564020 -0.95140683 0.21490228 -0.07274372 +H 9.72079940 7.82682480 10.54482480 0.34908932 0.68598810 0.59278373 +H 10.65265620 8.94686540 11.74277580 0.04938156 -0.45636060 -0.18163794 +O 6.72640840 9.74420500 9.28598280 -1.18178190 -0.92203752 1.35916118 +O 9.31424160 9.80030640 10.47919880 -1.61312980 2.39649823 -0.50279662 +O 11.99040360 10.19101280 9.70741940 -0.49286680 0.35069924 0.02215580 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=1.0 energy=-92.55799699 stress="0.0006101512201019879 7.68244888872117e-06 -0.00012843298755492615 7.68244888872117e-06 0.00037697124783809605 0.00010326365885765396 -0.00012843298755492615 0.00010326365885765396 0.0004892547112618559" free_energy=-92.55799699 pbc="T T T" +C 11.18586500 10.80912260 9.26242380 1.06028450 -1.17385850 -0.58716747 +C 10.81685580 11.06412460 10.67586840 -2.12257046 -0.98226631 0.03701036 +C 10.35260080 8.60671560 9.32553300 0.01541222 0.75682042 0.94819616 +C 9.92835140 8.87746080 10.82013340 -1.40325315 -0.71850075 -1.63605992 +H 6.49850240 10.85464080 10.17288560 0.53697200 -0.34250942 -0.49030993 +H 8.05436920 10.57024560 10.16941880 -1.12822707 -0.28474601 -0.73133185 +H 12.11572880 11.29842620 9.01655040 0.57315032 0.67854043 -0.03916696 +H 10.44830700 11.13123140 8.52957660 -0.59076925 0.03972220 -0.15833086 +H 9.49433500 8.87886000 8.63849320 0.68731834 -0.23630436 0.36593729 +H 10.65925740 7.55236700 9.21740020 -0.17410853 0.13319688 -0.09848512 +H 11.59096260 10.75068580 11.33599980 1.02847150 -0.19020040 0.79278980 +H 10.52177040 12.07842640 10.85341460 -0.12789874 0.91635629 0.16354380 +H 9.00234060 8.28713600 11.02349280 0.34418105 0.33074494 0.03239561 +H 10.71419100 8.52678060 11.46419780 0.75024640 -0.09543792 0.69136480 +O 7.20348660 10.44655920 9.60974120 0.61040182 0.57714797 1.22645655 +O 9.60335420 10.25523080 11.06088400 1.24808154 0.35518025 -0.50864600 +O 11.54305820 9.40341660 9.05030140 -1.30769248 0.23611430 -0.00819629 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=1.0 energy=-92.46343229 stress="0.0007407242151663782 0.00013218733019225443 2.365956381330315e-05 0.00013218733019225443 0.00021165210226989728 -0.00011199778955106821 2.365956381330315e-05 -0.00011199778955106821 0.0003716246275661545" free_energy=-92.46343229 pbc="T T T" +C 10.55932240 11.06918700 9.18728540 0.27328418 -2.18527531 0.87049550 +C 11.59670620 9.92342920 9.13036280 0.16858419 -0.72846219 0.88394899 +C 9.67182320 10.12344820 11.16803480 -1.99828456 0.85459035 0.41106576 +C 10.62177380 9.02024680 11.09109820 1.87690288 -1.64512606 1.71642179 +H 6.58621140 9.01467800 8.91542660 0.36993828 -0.21706595 -0.25072591 +H 7.62996940 10.14015820 9.44466660 -0.95010763 -0.69716825 -0.28227880 +H 10.28402980 11.36088980 8.19240640 -0.28867929 0.44422684 -0.65924071 +H 11.04976640 11.83556800 9.76308700 -0.07723223 1.05147416 0.40344875 +H 10.04223780 10.98144100 11.74722720 0.25930393 0.02660140 0.28509748 +H 8.66801500 9.82989720 11.59513380 0.84237829 -0.02761099 -0.11261821 +H 11.20422760 9.07636880 8.51490060 0.18289625 0.27228816 0.21554763 +H 12.57882300 10.25594340 8.72973300 -0.39452250 -0.05726105 0.17406357 +H 10.95009780 8.69064580 12.11687480 -0.59901614 0.11149970 -0.41905904 +H 10.20559220 8.13352100 10.58876180 -0.17269134 -0.04192486 -0.25586078 +O 6.67690340 9.80871240 9.45299400 0.61005001 0.91462447 0.48303046 +O 11.88517980 9.38236480 10.52150340 -0.69413947 1.10808073 -2.25545355 +O 9.34902080 10.59153280 9.86552740 0.59133516 0.81650884 -1.20788293 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=1.0 energy=-92.38654564 stress="0.00020295439702374166 -9.217919428025149e-05 -0.00017354772650543475 -9.217919428025149e-05 0.0002594005833092731 -0.0001319818721948486 -0.00017354772650543475 -0.0001319818721948486 0.00014528031864787528" free_energy=-92.38654564 pbc="T T T" +C 11.25177400 11.19925280 10.47228280 1.43572541 -0.12094155 0.01447747 +C 9.82878240 11.17465280 9.98723360 0.91180000 -2.87500592 1.44424762 +C 11.38774480 8.84670060 10.43184560 1.55797367 -0.81947551 2.75152662 +C 9.99789620 8.79227960 10.01203360 -1.19666346 -0.48092537 -2.26465268 +H 6.29982960 9.38812820 8.77461740 -0.31878945 -0.56867595 -0.60569358 +H 7.77325700 9.89679000 9.06062460 -0.80999331 -0.05027417 0.13680543 +H 11.39574040 12.07739500 11.09569780 0.13638862 0.23470118 0.55594561 +H 12.02494580 11.29168960 9.65163760 -0.77673081 -0.05974036 0.12780873 +H 12.08998780 8.86900640 9.58027540 0.02388254 -0.28439395 -0.01200223 +H 11.58941660 7.97506240 11.19199020 -0.02516320 1.12425701 -1.52285261 +H 9.13789780 11.18483140 10.84975940 -0.10456386 0.08574851 -0.08933738 +H 9.64869700 11.93263680 9.31979420 -0.63852858 2.20495274 -1.64751171 +H 9.79422480 7.92766860 9.34604700 0.37167960 0.14410841 -0.12069750 +H 9.26837520 8.64336400 10.77241280 -0.62956427 0.21952886 1.47221122 +O 6.80825040 9.97294340 9.33079020 1.20225440 0.62590456 0.48478860 +O 9.65034300 9.95228480 9.22525340 -0.52788524 0.05994884 -0.12021524 +O 11.62667840 10.02291460 11.25173540 -0.61182205 0.56028265 -0.60484839 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=1.0 energy=-92.40222437 stress="0.0001219170642388143 0.00031787951676994045 -0.00023789375344254182 0.00031787951676994045 0.0007430566296776661 0.00036625770366502657 -0.00023789375344254182 0.00036625770366502657 0.00031255886117596257" free_energy=-92.40222437 pbc="T T T" +C 10.76280880 11.59618140 9.78778960 -1.82735976 1.95381933 1.00270236 +C 9.38361160 10.96445780 10.02292000 1.71292502 -1.46796168 2.18804802 +C 11.81874540 9.56979420 10.01775080 0.34304377 -0.59845742 2.09967092 +C 10.50661260 8.89276500 10.32763360 -0.52842981 -1.18488726 0.81736076 +H 6.42380660 8.08257160 9.41031300 0.93547524 1.08711108 0.94741121 +H 7.74338720 8.94413640 9.86985600 -0.48442693 -0.42185646 -0.20240692 +H 10.76148540 12.67394280 10.16770000 -0.14045886 -1.00132026 -0.31356480 +H 10.94894900 11.64560800 8.74504880 0.40971691 -0.02297906 -1.67834344 +H 12.08614500 9.45618680 8.97778820 0.00139193 0.32022838 -0.90529112 +H 12.60636060 9.02351520 10.60045160 -0.23823192 0.61738770 -0.16996782 +H 9.17671780 11.03497440 11.14957480 0.00248739 -0.19705007 -1.10436046 +H 8.61398040 11.44254700 9.48873440 -1.22309122 0.43425669 -0.98938356 +H 10.47783100 7.85743240 9.93944660 0.31746414 -0.00348707 0.12131574 +H 10.23803440 8.82088400 11.44324700 0.69449320 0.29298006 -0.93780913 +O 6.79244420 8.73321280 10.08469900 -0.45461888 -0.71325577 -0.75139982 +O 9.43898760 9.50996220 9.65470780 -1.01210504 2.23939255 -0.37645155 +O 11.75979320 10.94036240 10.47095100 1.49172481 -1.33392074 0.25246963 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=1.0 energy=-92.03048872 stress="-4.822560696299483e-05 -8.18519121409464e-05 0.00020185843171180047 -8.18519121409464e-05 0.00023463440616945997 7.31179374852603e-05 0.00020185843171180047 7.31179374852603e-05 0.00037632074527397825" free_energy=-92.03048872 pbc="T T T" +C 9.98620820 9.79895880 11.19120840 2.17658167 2.07182294 -0.85359911 +C 9.44854940 10.34876940 9.87669960 -2.39216985 3.00440568 3.02171320 +C 12.12564080 9.86570200 10.18033840 0.15822870 -0.77653227 -0.61012000 +C 11.51466860 10.38657940 8.84767740 0.15119231 -0.64124154 1.60424311 +H 5.58239980 8.72054560 9.90323540 -0.36577497 -0.38633036 -0.06138016 +H 6.95686260 9.19024740 9.54694700 3.23628533 -1.03505605 -2.16692219 +H 9.32657380 9.14164320 11.68612380 -1.03752570 -0.78316631 0.78704596 +H 10.31501820 10.69370020 11.81700180 -0.69532217 -0.68255283 -0.13124217 +H 12.52329880 10.67112660 10.84154420 -0.23934880 0.04614068 -0.36988463 +H 12.96454460 9.19332180 9.89961080 -0.14584284 0.06763763 0.35008271 +H 9.05511620 9.57302900 9.30256800 -0.58621313 -1.75068741 -1.63679080 +H 8.52069160 11.05688880 10.17687460 1.70274656 -1.29888298 -0.73423208 +H 12.25372420 11.04214600 8.39890560 0.07002536 0.33685413 -0.50840636 +H 11.26325220 9.50398220 8.18232300 0.06331323 0.71304391 0.37533631 +O 6.22351580 9.42499960 10.02739780 -2.90834553 1.40211373 2.23237941 +O 10.36584840 11.16256420 9.21065820 0.31812283 0.11379060 -1.04529615 +O 11.18362240 9.06425940 10.91749320 0.49404701 -0.40135956 -0.25292705 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=1.0 energy=-92.27244834 stress="0.0001288547325680712 0.00012427490665828096 -6.671553473713004e-05 0.00012427490665828096 0.0007176690291647526 4.178438826961068e-05 -6.671553473713004e-05 4.178438826961068e-05 4.747791161876877e-07" free_energy=-92.27244834 pbc="T T T" +C 9.50540840 10.36418600 9.17490340 2.31687517 2.81617825 -0.93369408 +C 10.88346720 9.97435100 8.57331300 -0.60094200 0.60304117 -1.57311900 +C 10.51799340 10.11895800 11.28655080 -2.75370144 1.37744575 0.81972402 +C 11.80099020 9.71472360 10.72122580 0.67159521 1.05862479 -2.06431058 +H 6.17718860 8.76362520 10.42109200 0.54063086 1.43062762 -0.21964565 +H 7.46719220 9.55836000 10.60232740 2.66424914 -0.18093987 0.86674454 +H 8.68409240 10.09700620 8.57763460 -1.26633167 -0.71348670 -1.13121866 +H 9.47657760 11.52117600 9.23360020 0.09016807 -1.02711773 0.00403486 +H 10.43288780 11.24374280 11.46097340 0.43951321 -0.93894105 -0.09000696 +H 10.27949280 9.60943160 12.23584700 0.10703299 0.01102190 -0.09266571 +H 10.84386840 8.87634060 8.32031080 0.45129543 0.36642335 0.46153807 +H 11.05190160 10.51471800 7.58818360 -0.25801943 -0.42106809 0.83967249 +H 12.65502820 10.07275180 11.28466640 0.26466956 -0.08747882 0.54046928 +H 11.83421760 8.65605800 10.52433300 0.19293186 -0.93604005 0.13158130 +O 6.59388700 9.67244660 10.29960540 -3.32412640 -1.25529437 -0.63080635 +O 11.97104440 10.38530000 9.40658860 -0.51878189 -0.94429191 0.53992765 +O 9.34196660 9.81654460 10.41119460 0.98294133 -1.15870424 2.53177477 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=1.0 energy=-92.27136878 stress="0.0003951089797352759 -9.183026271256898e-05 -7.562125699943306e-05 -9.183026271256898e-05 0.0010031163725242147 -0.0002779807196148047 -7.562125699943306e-05 -0.0002779807196148047 0.0006654395689956132" free_energy=-92.27136878 pbc="T T T" +C 11.77240420 10.21856700 11.06096380 -1.75089163 0.25069711 -0.71723051 +C 11.98696580 9.57705500 9.69999360 2.47085515 -1.61980770 0.77277845 +C 9.54692500 10.64477660 10.33486120 -0.55315902 0.57983489 -0.06132790 +C 9.82221280 9.96197900 8.96920880 1.61278865 0.85877831 1.58911658 +H 5.56111760 8.94070160 9.84492300 1.12814946 0.92204343 -0.26974577 +H 6.98367420 9.13023260 10.44463920 -0.69302734 0.59789028 -0.92207471 +H 12.65390940 10.75736340 11.40499800 0.25213494 -0.12601189 0.30508300 +H 11.35960220 9.44051100 11.76703260 0.52163386 0.56108160 -0.14609165 +H 9.07436640 9.89119960 11.07381120 0.64055557 0.83135552 -0.66586544 +H 8.85346100 11.52350880 10.17508600 0.27839939 -0.85260807 0.21621034 +H 12.43382440 10.30306460 8.99851160 -0.03469705 0.14561539 -0.10001229 +H 12.72630540 8.70411520 9.83217440 -0.49202287 1.07997718 -0.16427433 +H 8.96887220 9.43929960 8.64297080 -1.32061037 -0.64182404 -0.72890370 +H 10.15049000 10.77835800 8.26771120 -0.07383235 -0.67799335 0.10453926 +O 6.38081960 9.52083620 9.74061180 -0.42816969 -1.51974435 1.20434484 +O 10.86326500 8.95196540 9.16927040 -1.45800801 0.70952119 -0.64369847 +O 10.74360680 11.26185580 10.87155160 -0.10009868 -1.09880550 0.22715230 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=1.0 energy=-92.53999624 stress="0.0001284467688070761 -0.00016875449091561232 0.00020361493593453391 -0.00016875449091561232 0.00033840820853400886 0.00012771246774143417 0.00020361493593453391 0.00012771246774143417 0.00010908165662330953" free_energy=-92.53999624 pbc="T T T" +C 10.06745280 11.02884480 9.25333320 1.10817526 0.44799622 -1.04468018 +C 10.96155160 9.89454380 8.70798120 -1.14786768 -0.13359771 0.52848988 +C 10.24083320 10.16230680 11.45531080 1.98232274 1.04748245 -3.65376334 +C 11.08120540 9.03094960 10.90864820 0.15144735 -1.02599364 -0.34016676 +H 6.55223020 8.93246600 9.89207480 -0.46378572 -0.82329076 0.43105316 +H 7.71731120 9.90694760 9.89201000 0.62204109 0.26170419 0.28572829 +H 9.36633460 11.40063380 8.46134920 0.18554585 -0.36610013 0.58496981 +H 10.77101540 11.87483780 9.49576760 -0.50952917 -0.21782320 0.19849540 +H 10.92331020 10.99758620 11.71897960 -0.26217981 0.02826007 0.03310943 +H 9.69051460 9.86802180 12.25354440 -2.04202507 -0.86341666 2.59478037 +H 10.29930920 9.06913880 8.37930760 -0.00078837 0.06318426 -0.38349361 +H 11.59746840 10.26460660 7.90422220 0.16121457 -0.05295352 -0.25105667 +H 11.84433680 8.69670800 11.61602840 0.17603716 0.10560123 0.33154683 +H 10.48279500 8.11740140 10.67407780 -0.28493716 0.32623000 0.17058924 +O 6.89648460 9.68828100 9.42648580 -0.24020146 0.51545041 -0.76816937 +O 11.80348980 9.36935820 9.72584980 0.56315000 0.58048469 0.24078100 +O 9.33642720 10.60026340 10.38222280 0.00138042 0.10678209 1.04178652 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=1.0 energy=-93.99545411 stress="-0.00031356798212992627 -1.903540446419177e-05 -2.7814548921421885e-05 -1.903540446419177e-05 -0.00012977934348847042 -0.0002606258851733209 -2.7814548921421885e-05 -0.0002606258851733209 0.00021393424766668522" free_energy=-93.99545411 pbc="T T T" +C 10.52698820 10.23389720 9.68760280 2.20417132 -1.80229219 -2.75090516 +C 10.32592960 10.91424800 8.33765500 -1.66936003 -1.16318318 -1.40053870 +C 9.72067940 10.74187540 10.74071100 1.42686764 1.81317817 3.82433064 +C 11.23889060 10.41160440 7.17803500 -2.32752638 1.45119857 -0.04022212 +H 7.53341680 7.66586640 11.56305840 0.52031656 0.06767865 -0.24454985 +H 8.87456200 8.42063500 11.53030640 1.14165472 1.66341388 1.15171629 +H 10.40069660 9.13154100 9.57521020 -0.26700316 0.30564439 -0.04873716 +H 11.60662240 10.33327520 9.87502260 0.21886282 0.10718679 0.54101406 +H 10.38009880 11.97939640 8.42460760 0.28349582 1.09865153 0.18680449 +H 9.26168000 10.72425360 8.00607680 0.55582932 0.13915049 0.29167439 +H 10.05692320 11.78615400 11.03827040 -0.44372235 -0.56336235 -0.42259749 +H 8.70166360 10.76049980 10.57264700 -2.43299274 0.09671455 -0.80632881 +H 12.21368980 10.67619200 7.44036180 2.14024801 0.10636635 0.16751416 +H 11.08424700 9.36791800 7.05371440 0.20089857 -1.29673271 -0.11593782 +H 10.97718180 10.89772200 6.19334800 0.15712772 -0.21334436 0.84072086 +H 10.72833500 9.84756340 12.27614780 -0.79162473 0.18496550 -0.42263303 +O 8.38761080 7.74957520 11.08551520 -1.72465836 -1.83066456 -0.93394657 +O 9.78515400 9.95155220 11.98015980 0.80741526 -0.16456952 0.18262182 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=1.0 energy=-93.79389159 stress="0.00037642390493681084 -0.00019619642798372806 4.402693129099491e-05 -0.00019619642798372806 0.0006682984797677057 -2.970647516765962e-05 4.402693129099491e-05 -2.970647516765962e-05 0.0005818766906825158" free_energy=-93.79389159 pbc="T T T" +C 10.66583460 10.80323300 9.62069740 -2.71213629 1.09253745 -0.67206119 +C 10.68074880 9.70111420 8.57069540 0.03698934 0.77273606 -1.23976922 +C 10.29120840 10.28387840 11.01167680 -0.02285985 1.79460962 -0.39309894 +C 11.09461440 10.26905880 7.15195880 -2.95288199 -1.63002269 -0.18457919 +H 6.78658560 7.64882500 11.33559580 -0.63940191 0.31667854 0.46551128 +H 7.98726780 7.25923460 10.59750080 0.27654638 0.97840184 0.54518378 +H 11.55984480 11.38790720 9.61531100 1.29459212 0.16699451 0.27970735 +H 9.90354540 11.64242820 9.28153040 0.74988298 -1.42395867 0.55611018 +H 9.67883980 9.18434560 8.51863880 0.78696008 0.29357419 0.00903877 +H 11.46109440 8.98446280 8.82644680 0.04647368 -0.54030295 0.25116513 +H 9.31176320 9.77562080 10.98171060 0.22372881 -0.14510374 0.19356259 +H 11.10297960 9.66591580 11.31699280 0.55714698 -1.20309233 0.48832311 +H 10.32095000 11.00321900 6.78359640 0.67376316 -0.34134924 0.33295512 +H 12.05250560 10.70185800 7.15665040 1.48270779 0.75439142 0.07283547 +H 11.07305440 9.42193700 6.39953020 0.17672215 0.68681747 0.55779093 +H 9.50628680 11.95792040 11.80785440 2.13809973 -1.48943303 0.57416337 +O 7.68084720 7.99409460 11.20351120 0.34563270 -1.31536891 -1.01921848 +O 10.33100300 11.34690360 12.01279300 -2.46196585 1.23189044 -0.81762006 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=1.0 energy=-94.09539464 stress="0.0002129463790512952 9.646678024974962e-05 0.00012060488680924336 9.646678024974962e-05 0.00023307352956725906 -0.0001042689100759596 0.00012060488680924336 -0.0001042689100759596 0.00013731316332037693" free_energy=-94.09539464 pbc="T T T" +C 10.62285660 10.65478520 9.41262120 1.58276164 0.41081080 1.25334046 +C 10.05864200 11.32322040 10.65734300 1.60736251 0.99295557 1.06822422 +C 10.61734840 9.13992220 9.51814560 0.11502240 0.27357334 -0.65104112 +C 10.01325720 12.88280140 10.58451600 0.89129175 -1.44166477 -1.00352643 +H 6.85618420 7.95673360 11.44215560 0.47524206 0.06077004 -0.13372418 +H 8.09704460 7.27663320 10.83777140 0.25193065 -0.76206512 -0.30565105 +H 10.04450720 10.98117820 8.58643600 -0.72760425 0.23837273 -1.31420555 +H 11.69236800 11.03120140 9.22590020 -1.01034880 -0.44051684 0.19713413 +H 10.68436500 11.06779680 11.57462640 -0.46915626 0.02329965 -0.81082595 +H 9.08939100 10.92174400 10.85914420 -1.11731778 -0.32533309 0.19289315 +H 11.16759080 8.83548300 10.43613880 -0.15665849 -0.17040179 -0.20727771 +H 9.57088220 8.76837260 9.55364380 0.41678159 0.05262902 0.13872669 +H 11.04843920 13.27762520 10.51244020 -0.31552357 -0.03316897 -0.35648544 +H 9.39252580 13.18978160 9.73267100 0.12998915 0.26475807 -0.05556890 +H 9.62645740 13.28706380 11.48059780 -0.78852499 0.55918104 1.22960856 +H 12.07488440 8.84829340 8.22410040 1.74621251 0.62103923 -0.05758792 +O 7.79559040 8.11059940 11.19686080 -0.75000266 0.70299019 0.46505831 +O 11.18041400 8.57679360 8.31478160 -1.88145745 -1.02722911 0.35090873 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=1.0 energy=-93.89381859 stress="-0.00018338684773298625 2.379330687085258e-05 -0.0002016126722899688 2.379330687085258e-05 0.0005691732036038958 0.00021769108690766387 -0.0002016126722899688 0.00021769108690766387 0.00047750268607589465" free_energy=-93.89381859 pbc="T T T" +C 10.50252560 10.11757740 9.68117020 -0.65693504 -0.58411150 1.04276928 +C 9.32298020 10.87836540 9.08371600 -0.74670426 -2.05828732 -0.91954058 +C 11.49305840 11.12938040 10.20591560 0.27085287 -0.27311402 0.98903175 +C 8.34795120 9.85649100 8.43161060 -1.37470533 0.67025650 0.22784556 +H 7.02283600 7.83400120 11.54446300 -2.78667872 -0.14963377 0.02485081 +H 8.25694860 7.24728360 10.87247320 -0.57768667 1.70584518 1.78847604 +H 10.09091760 9.45901240 10.56019900 0.83509631 0.90069869 -1.32526387 +H 10.98863840 9.43522520 8.92189000 -0.39386138 0.47531731 0.48566118 +H 9.64888520 11.47518700 8.24597260 0.37941366 0.85828116 -0.26299607 +H 8.80703060 11.48892920 9.83220880 0.00765377 0.10668459 0.03859345 +H 11.87908120 11.79117400 9.43091720 -0.24037500 0.43393209 -0.54007821 +H 11.04405240 11.73711380 11.01978940 -0.08637317 0.00310377 -0.41014031 +H 8.79225340 9.22310320 7.67313780 0.63700614 -0.12504761 -0.38163486 +H 7.89272500 9.15930280 9.15084260 0.11034404 0.10167093 0.29519782 +H 7.47493680 10.34580180 7.91872000 0.53129351 -0.06918254 0.33129433 +H 13.05439540 9.97039840 10.20069900 0.35363424 -0.41054090 -0.38979368 +O 7.94400320 7.93191200 11.58954400 3.37363517 -1.55590595 -1.79120763 +O 12.61418300 10.53230100 10.84339980 0.36438987 -0.02996660 0.79693497 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=1.0 energy=-93.92492242 stress="0.0006502616106580003 -0.00022313441936351093 -7.53448704923207e-05 -0.00022313441936351093 0.000404767952284927 -3.315766146523464e-05 -7.53448704923207e-05 -3.315766146523464e-05 0.00039002525806922577" free_energy=-93.92492242 pbc="T T T" +C 10.62325100 10.77555940 9.66410860 -1.40635678 1.34392304 2.00692741 +C 9.87224080 10.13861700 8.53252260 0.06644469 1.88507019 -1.56957079 +C 11.03513580 9.81660540 10.76564200 -1.50319807 -1.39349810 -0.05410773 +C 9.44981600 11.19990200 7.40677000 2.18505258 0.11241040 1.50346291 +H 6.87378540 7.96111060 11.46136320 0.50829669 -0.22596948 -0.32321101 +H 8.14103080 7.38524240 10.64301500 -0.77163836 0.81882524 0.70405070 +H 11.48760200 11.34732200 9.41393100 1.03461544 0.48683523 -0.93533920 +H 9.96351000 11.57191460 10.16737480 0.40678203 -0.75674905 -0.45883338 +H 8.98260180 9.64182140 8.86354440 -0.68887164 -0.56494763 0.47074275 +H 10.54851060 9.43158160 8.09299520 0.34739496 -0.90125597 -0.62763815 +H 10.05130300 9.26742640 11.05726280 1.34604097 0.54141615 0.12225261 +H 11.70474060 9.03764580 10.35526120 0.05801914 0.09923384 0.09589764 +H 8.77785880 11.95560340 7.84793700 0.07900469 -0.06585916 -0.20924778 +H 10.40829480 11.70575220 7.04080800 -1.05185246 -0.28164903 0.44693937 +H 9.02292960 10.74694300 6.54001100 -0.67335592 -0.55885314 -0.69164012 +H 11.06257120 10.95325360 12.38485840 1.13584001 -0.86778356 -0.84661015 +O 7.77537600 8.17397260 11.13532200 0.25457410 -0.58572824 -0.38594525 +O 11.73385620 10.39691820 11.86679760 -1.32679207 0.91457928 0.75187016 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=1.0 energy=-93.95980949 stress="3.387612158071506e-05 0.00011297934800073198 0.00016699527787791824 0.00011297934800073198 0.0006481337803328407 9.019713440072687e-05 0.00016699527787791824 9.019713440072687e-05 0.00044169444293017113" free_energy=-93.95980949 pbc="T T T" +C 10.34977880 10.45866300 9.46635720 -1.07405460 0.62162027 0.67273654 +C 11.06129100 9.15203320 9.73918740 -0.48646191 -0.75636665 2.17744407 +C 11.22723760 11.68422900 9.81035980 -0.56916869 -0.00789152 -1.77021642 +C 10.15118040 7.91019420 9.47611360 2.12425621 -0.02646394 1.01166865 +H 6.19329740 8.04143860 11.72689820 -2.62939090 0.40185859 -0.02583557 +H 7.27025920 7.02054020 11.47521220 -0.02726186 1.47791487 0.45560787 +H 9.95799240 10.51997080 8.41187140 0.40612398 0.03267509 0.61584147 +H 9.42374940 10.50507100 10.14742720 0.83968495 -0.05658611 -0.76090855 +H 11.42267020 9.14712260 10.85817140 -0.71551200 -0.05010041 -1.56100380 +H 11.98737840 9.09623000 9.20236460 0.75961456 -0.14970826 -0.80442143 +H 11.54666460 11.64561280 10.84360560 0.39847864 -0.14445307 0.60235513 +H 12.11309200 11.68750320 9.10354940 -0.56037648 0.13191505 0.78669845 +H 9.29107700 7.95361420 10.10321080 -1.05279921 0.18881198 0.61578804 +H 9.84668860 7.87789100 8.45665360 -0.32962670 -0.11986493 -1.16381666 +H 10.67694500 6.95544040 9.74722420 -0.19566671 0.55792261 -0.34620600 +H 9.73907960 12.99622880 10.05719940 -0.90660047 -0.19871506 0.72450801 +O 7.11948060 7.97807940 11.75832300 2.67658242 -1.87693630 -0.42215200 +O 10.54394180 12.93113160 9.55474740 1.34217877 -0.02563221 -0.80808779 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=1.0 energy=-93.93707142 stress="0.00035598266295710514 -9.315971039789125e-05 5.158009355968254e-05 -9.315971039789125e-05 -0.0001218158581683381 -0.00025988591681739263 5.158009355968254e-05 -0.00025988591681739263 0.00016912488703317872" free_energy=-93.93707142 pbc="T T T" +C 10.76964480 10.61446520 9.89630800 2.08685385 0.04922886 1.37258574 +C 10.93240500 11.15408760 8.46415740 -2.28569947 1.87225446 2.06853018 +C 9.79494420 9.45170280 10.03516080 1.09264483 -1.33125368 -1.02835081 +C 11.88157480 12.29638880 8.31890420 0.01375111 1.75967878 1.26822981 +H 6.84921000 7.19221040 11.26711880 -0.49968925 -1.04132406 0.03680009 +H 7.97715120 8.16599000 11.36805140 0.50073834 0.33582042 0.01675260 +H 11.85038520 10.26140440 10.26154380 -1.94344435 0.49972237 -0.46574443 +H 10.47023940 11.43710840 10.64336600 0.29208772 -0.69537145 -0.96266995 +H 9.91532360 11.53024180 8.19558540 0.27515042 -0.20960735 -0.25362714 +H 11.15264780 10.38181340 7.82520100 0.66333992 -2.19020864 -1.78200578 +H 8.80012320 9.68470360 9.63685340 -0.32736609 0.24915887 0.17904068 +H 10.15048680 8.55483760 9.42011720 -0.26577138 0.99556576 0.43544430 +H 11.62421780 13.12927420 9.06214980 -0.07365188 -0.66967903 -0.91671352 +H 12.88836160 12.06530780 8.64261480 0.70999751 -0.45993025 -0.18113611 +H 11.90091700 12.73550500 7.31232240 0.02579102 -0.07601275 0.00483224 +H 9.59870500 9.58090120 11.94294560 -0.80971395 3.69921145 3.23858210 +O 7.01973960 8.12599540 11.18818580 -0.01533028 0.69129990 -0.04355449 +O 9.74916260 8.91170020 11.36381520 0.56031194 -3.47855367 -2.98699551 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=1.0 energy=-94.02929055 stress="0.0003541959872792572 5.694822207207182e-05 0.0002458254195491504 5.694822207207182e-05 0.00031911564765232155 -0.00018320385916843358 0.0002458254195491504 -0.00018320385916843358 0.0005998137206122437" free_energy=-94.02929055 pbc="T T T" +C 10.43645980 10.20293620 9.52743540 -0.51864094 1.93492108 -2.25359740 +C 11.91893780 10.63458740 9.38292620 -1.90371408 0.70723909 0.79035069 +C 9.64644640 11.04829560 10.48118100 0.81065719 1.51560486 2.17643753 +C 12.63281160 9.80538760 8.39907500 1.52679409 0.91900178 -2.62110192 +H 7.00240220 7.79722060 11.43706620 1.00397001 0.36700414 0.11366764 +H 8.13588200 7.37476780 10.50887740 0.18505584 0.56320206 0.58924716 +H 9.90725180 10.35252820 8.50825600 0.69590849 -0.48078641 1.04410414 +H 10.32418340 9.19029500 9.81395300 0.06249998 -1.56949810 0.27792284 +H 12.33056440 10.54867420 10.39408460 0.47617472 0.15289127 0.12692257 +H 11.89218480 11.71556220 9.09350980 0.29020875 -0.47432033 0.19716896 +H 10.08395400 10.95610100 11.55339380 -0.07744863 0.17062074 -1.14828178 +H 9.68128680 12.14788500 10.24022360 0.31716006 -0.65079444 -0.05977013 +H 12.61562740 8.76559120 8.61284880 0.11421316 -1.30456962 0.58322385 +H 12.16160660 9.85917420 7.35630840 0.44210994 0.21225356 1.02339331 +H 13.72320980 10.13353600 8.27229680 -1.11332992 -0.44830014 0.11535349 +H 8.22345480 9.78540720 10.91619560 -0.19735695 1.98251698 -0.78545425 +O 7.98080620 7.95464180 11.30110580 -1.17612572 -0.87256075 -0.68972512 +O 8.27924520 10.77275800 10.57588980 -0.93813597 -2.72442576 0.52013841 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=1.0 energy=-93.78374633 stress="0.000585481836285699 0.0001288512123569242 -0.0004377650446863892 0.0001288512123569242 0.0004388573899230374 -0.0005394615417421525 -0.0004377650446863892 -0.0005394615417421525 0.0004706290119397054" free_energy=-93.78374633 pbc="T T T" +C 10.75982700 10.32516000 9.58007180 2.84722894 -1.39208625 -0.22568365 +C 9.52017440 9.99830280 8.83971920 -3.10848704 1.23111347 0.78888156 +C 10.64437360 11.37032560 10.62915120 -2.08461824 -0.53951824 1.50962737 +C 9.59285640 8.90643740 7.82799620 2.29263558 -1.97352775 0.50253048 +H 6.97791000 7.87811800 11.53287940 1.55081514 0.48637040 -0.07475519 +H 8.14835460 7.38518060 10.70066740 0.36970070 -0.24418189 -0.33478374 +H 11.20195760 9.39569220 10.08280980 -0.51875433 0.71461535 -0.48677446 +H 11.60085380 10.63878960 8.86023280 -0.83112527 -0.23040286 0.48000212 +H 9.14053260 10.95987920 8.33920620 0.29022270 -0.92056962 0.42716064 +H 8.68043380 9.72574800 9.61225480 1.21540335 0.46840936 -1.02439659 +H 10.18689540 12.25745960 10.22507220 -0.17275572 1.07318443 -0.54855807 +H 9.89189280 11.05086840 11.42138460 0.51340314 -0.00540388 -0.68386997 +H 10.39749940 9.14613940 7.08335720 -0.57899630 -0.25532513 0.13037597 +H 9.96741120 7.91463560 8.35760840 -0.65805807 1.52424848 -0.91604214 +H 8.66047680 8.67271540 7.33515980 -0.46822968 0.03800263 -0.30429608 +H 12.52092120 11.98543660 10.72744460 -1.58017244 -0.80475984 1.47290852 +O 7.96112080 8.06006900 11.36710460 -1.91703443 -0.26355240 0.41763917 +O 11.79225480 11.62940260 11.37231720 2.83882196 1.09338375 -1.12996594 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=1.0 energy=-77.4588731 stress="-3.0681448825195596e-05 -0.00013166054682202987 -0.00013303075780345328 -0.00013166054682202987 0.0003684144758680029 1.5920853961321267e-05 -0.00013303075780345328 1.5920853961321267e-05 0.0003526982185758281" free_energy=-77.4588731 pbc="T T T" +C 10.51941260 10.86990320 10.20188620 -3.15318848 -1.94373496 0.27880452 +C 10.92644780 9.51474540 9.65097200 -0.87473837 -0.96676742 -2.87939930 +C 11.50600440 11.89217000 9.85900220 -0.46943040 3.19057228 2.43302203 +H 6.63519900 9.24179060 10.15672640 -1.26932024 -0.66170694 -0.75837412 +H 8.16783640 9.12166420 10.20462780 0.56935455 -0.42729879 -0.38377929 +H 9.45096320 11.08149220 9.79604360 1.48482973 -0.08586606 0.32923753 +H 10.29143900 10.68791980 11.29421420 0.56998629 0.61877375 -0.50509381 +H 11.02231800 9.54772540 8.47451920 -0.29887430 0.11784393 1.83541575 +H 11.88541400 9.14198100 9.95391880 1.01726370 0.06830436 0.64446088 +H 11.66108800 12.07100340 8.83420980 0.26299075 -0.06944007 -1.68022241 +H 11.19792880 12.92911700 10.29430000 0.16509057 -1.34777395 -0.67149987 +H 12.43011580 11.73943300 10.37855380 1.10876020 -0.40916694 0.13418049 +H 10.08506200 8.11304440 10.79219860 0.01700213 -0.04611018 0.07153112 +O 7.40545400 9.59073060 10.56996680 0.75131550 1.04873198 1.09955120 +O 9.97945780 8.39561900 9.86649020 0.11895837 0.91363901 0.05216529 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=1.0 energy=-77.61349417 stress="0.00013524799150533204 -2.2315766898500484e-06 0.0003010184418738961 -2.2315766898500484e-06 0.0003075237671075122 -0.00024797320397898547 0.0003010184418738961 -0.00024797320397898547 0.00033841513036762946" free_energy=-77.61349417 pbc="T T T" +C 11.18719760 10.25662480 10.47180040 -0.90941462 -1.19779890 1.43949457 +C 10.45251920 9.87049980 9.21910280 -0.12975086 0.07467292 -0.58359502 +C 11.85112140 11.60207880 10.34064760 1.02791080 0.41428486 2.20152321 +H 6.67160820 9.71273920 10.22243800 0.21323717 0.03488047 0.13064624 +H 8.12745660 9.31285600 10.24008660 2.76566190 -2.38045015 -2.03027607 +H 10.41485960 10.23466000 11.32232060 0.82298127 0.26894379 -0.83781979 +H 11.88006980 9.40301940 10.73621360 -0.07296805 0.76634723 -0.19734743 +H 9.72008000 10.65073620 8.95939860 0.02602671 0.07946341 -0.05738973 +H 11.14738180 9.76589260 8.36703240 0.11085018 0.05621201 -0.06169668 +H 11.12980600 12.40401180 10.16908540 -0.23696291 0.13415059 0.08295053 +H 12.45350460 11.85675140 11.30859500 -0.95198342 -0.27572525 -1.44956844 +H 12.55631280 11.63426760 9.52916720 0.58769994 -0.05885649 -0.65892766 +H 10.20360920 7.90506000 9.73759980 -1.17335129 2.04040988 -1.01789691 +O 7.52174740 9.82982460 10.68528680 -3.05163898 2.35057664 1.93146699 +O 9.65555760 8.68908300 9.32425820 0.97170214 -2.30711100 1.10843619 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=1.0 energy=-77.27440562 stress="0.0003913121449038186 -0.00013577380120013296 0.00019105668877327314 -0.00013577380120013296 0.0004711152754326847 -0.0001668951952790847 0.00019105668877327314 -0.0001668951952790847 0.0004873983179270719" free_energy=-77.27440562 pbc="T T T" +C 10.26163800 10.20701960 10.10952320 -0.40798411 2.28159369 -1.32678761 +C 11.54154160 9.68106240 9.52693080 1.57388893 0.63494114 0.22963234 +C 10.37888240 10.66370860 11.52241860 0.23050656 0.52765160 2.87709346 +H 6.06141360 9.59280620 10.25462120 2.12385381 1.17711944 2.19990440 +H 7.54447820 10.08738400 10.39504300 0.80561240 0.17022857 -0.49326576 +H 9.91181920 11.10568780 9.44578960 0.41035649 -1.34807766 0.84724807 +H 9.50014400 9.46164600 10.07380580 -0.92469471 -1.00057035 -0.30117221 +H 12.32945800 10.50519140 9.58008020 -0.67969937 -0.81603370 0.02140767 +H 11.92863160 8.83619660 10.15767640 -0.13797192 0.20048419 -0.34902375 +H 11.17005160 11.46992800 11.68328340 -0.79616268 -0.70668329 -0.30264622 +H 9.40045480 11.05754400 11.98865960 1.14206006 -0.40555871 -0.83444288 +H 10.68135200 9.81421880 12.23528840 -0.25115249 0.78773896 -0.87652551 +H 10.88924020 8.63902480 8.03517920 -1.64311997 -2.00827756 -0.35636405 +O 6.77293900 9.97465220 10.95106540 -2.93503486 -1.31168231 -1.70880261 +O 11.47923160 9.34766320 8.14111020 1.48954186 1.81712598 0.37374465 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=1.0 energy=-77.40925428 stress="-0.00012246737809844341 -6.886219569532244e-06 7.294799367478076e-05 -6.886219569532244e-06 -5.548302156326161e-06 -0.0001969869588050851 7.294799367478076e-05 -0.0001969869588050851 -0.00029056790865388216" free_energy=-77.40925428 pbc="T T T" +C 11.43207160 10.30507720 10.17879320 1.70024522 -0.10560301 1.81367362 +C 10.28761180 9.68376600 9.42994880 0.05099095 2.89589537 1.09703423 +C 12.65012580 9.32470500 10.41477440 -2.41643681 -0.53271947 -0.54291018 +H 6.23831720 9.68946140 10.59484740 -2.78639754 1.73408900 -0.07251426 +H 7.65494740 9.70799080 10.01062700 0.44848747 0.61456552 -0.67686284 +H 11.79316300 11.19876300 9.65974800 -0.00775903 0.16603828 -0.20898176 +H 11.15323680 10.66116660 11.22365680 -0.25947641 -0.31555057 -0.93298840 +H 10.57830540 9.51493980 8.42979200 0.22443008 -0.45093762 -1.49879578 +H 9.97945900 8.80243860 9.90838940 -0.80949591 -1.63014718 0.70859607 +H 13.02720820 9.05818640 9.42951180 0.37220736 -0.36184548 -0.21013688 +H 13.43202580 9.75723300 10.99908300 0.64264907 0.43976344 0.57453655 +H 12.23353020 8.40375760 10.92479980 0.63615591 0.63393797 -0.38796506 +H 9.15003740 11.14107660 10.14072160 0.00781058 2.13909330 3.98725297 +O 7.03441400 9.23761600 10.57434600 2.33200242 -2.35265187 0.68539497 +O 9.22032100 10.68167000 9.36746140 -0.13541338 -2.87392767 -4.33533326 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=1.0 energy=-77.40893093 stress="0.0005929512437434264 1.133859386297194e-05 -5.2406269639657445e-06 1.133859386297194e-05 0.000672455668128546 0.00010613226893492815 -5.2406269639657445e-06 0.00010613226893492815 0.0006112874306647729" free_energy=-77.40893093 pbc="T T T" +C 10.33680620 10.36372240 10.28425120 1.16906988 1.70620592 -1.56327916 +C 11.42021780 9.67720440 9.40709360 0.38416948 0.37554074 1.00269168 +C 10.41701000 11.94717360 10.16075880 0.18040432 -1.15903960 -0.86160848 +H 6.12011420 9.41252120 10.17874800 0.96717791 0.82957277 0.67220798 +H 7.58084460 9.27911860 10.74781700 -1.28876552 1.21984602 -0.14266412 +H 9.35822400 10.10610100 9.90804020 -0.58558103 -0.43699897 -0.07006801 +H 10.45046580 10.07306960 11.31319280 0.03390090 -0.33086054 0.81417086 +H 11.36728300 9.93538160 8.36498420 -0.48080910 0.37561484 -0.81495767 +H 12.45227460 10.07149540 9.70771380 -0.75768237 -0.66333991 0.05237171 +H 10.28758800 12.21311880 9.07018180 -0.06094212 -0.04079670 0.90103337 +H 9.62313780 12.39123760 10.76372880 -0.13865612 0.21955524 -0.01928317 +H 11.39052840 12.35615520 10.47424360 -0.03736753 -0.11736065 0.10269605 +H 11.47460560 8.01650020 10.42131220 -0.45373950 0.08259835 -2.42420963 +O 6.82748780 9.95688840 10.64778900 0.30602045 -2.05745763 -0.52715865 +O 11.30273600 8.23754220 9.41914660 0.76280033 -0.00307991 2.87805723 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=1.0 energy=-77.53713644 stress="0.00015239718070413628 3.166418692008416e-05 -1.2411590421329908e-05 3.166418692008416e-05 0.0001876457227605053 9.577772388376123e-05 -1.2411590421329908e-05 9.577772388376123e-05 0.00034105216797331516" free_energy=-77.53713644 pbc="T T T" +C 10.97100460 9.89114680 10.62372720 2.32805544 0.34433109 -1.42277869 +C 10.62206320 10.19710800 9.12070380 0.31637578 0.01320924 0.87487902 +C 10.88612220 11.12637800 11.55185340 -1.20096281 -1.28601461 -1.61144451 +H 6.64481480 9.78066540 10.25429140 -1.50414049 -0.12632622 -0.72010300 +H 8.02079200 9.17575200 10.24030800 1.24576614 -1.64940292 -1.06101470 +H 10.35172580 9.06662180 10.93363200 -0.38706019 -0.52926725 0.48939468 +H 12.07624260 9.52867060 10.58659400 -1.43009665 0.18355629 0.27328847 +H 9.63046640 10.67992800 9.10399440 0.00352817 -0.17231029 -0.30829666 +H 11.37455940 10.92988780 8.74673500 -0.26398888 -0.18787212 -0.10427841 +H 9.83827100 11.41494080 11.52631060 -0.45479872 0.39989952 0.24214262 +H 11.12899800 10.84509140 12.54917620 0.51418815 -0.00074254 1.04816499 +H 11.45949720 11.93921900 11.14728040 0.65655467 0.60544029 0.01596471 +H 11.46428500 8.62925020 8.24398920 -0.42601628 0.18079040 0.04915348 +O 7.49892620 9.83307220 10.64488360 0.27141228 1.75630193 1.74471637 +O 10.55926800 9.01413820 8.27634180 0.33118339 0.46840719 0.49021162 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=1.0 energy=-77.21065658 stress="0.0003278878390683855 -6.24897521909964e-05 -0.00017854090884010483 -6.24897521909964e-05 0.00014734932899103257 -0.0001574607797447646 -0.00017854090884010483 -0.0001574607797447646 0.0007269870031048202" free_energy=-77.21065658 pbc="T T T" +C 10.34335440 10.59028900 9.87408660 0.63117406 0.93240765 2.45672528 +C 11.40608260 9.57966700 9.81428020 3.22378761 -2.80677909 -0.39372954 +C 9.86569920 10.73646240 11.35536140 0.12746408 1.04049748 0.23098904 +H 6.13473320 9.13855120 9.98432580 -1.77327555 -2.46971870 -1.08899702 +H 7.50279180 9.45518080 10.54797420 0.12407534 -0.11117392 0.06415399 +H 10.72113260 11.55762800 9.50580860 -0.13436968 -0.07278411 -0.05001077 +H 9.52008860 10.28355280 9.31640000 -1.73169563 -0.47515507 -1.46253130 +H 12.35108820 9.82354200 10.43525100 -1.25543467 0.09911006 -0.84638783 +H 11.14921260 8.50625200 10.23048440 -0.15574699 1.71694686 -0.69051996 +H 10.69728540 11.10574760 12.02348380 -0.66552986 -0.09544204 -0.54040359 +H 8.97349340 11.40515360 11.45454500 0.68014543 0.00510388 -0.18269208 +H 9.51535260 9.81674820 11.82233040 0.10478427 -0.68738251 -0.13187483 +H 11.18813780 9.09132400 7.86722540 1.04643863 0.32800589 0.54249834 +O 6.64749400 9.83267820 10.29804920 1.65786327 2.57551907 1.02577536 +O 11.98553320 9.37175480 8.40895120 -1.87968030 0.02084457 1.06700491 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=1.0 energy=-77.44792741 stress="7.785447520618322e-05 -6.738839438693675e-05 3.074755264834782e-05 -6.738839438693675e-05 0.00030769728106121174 6.683356167470049e-05 3.074755264834782e-05 6.683356167470049e-05 0.00020111159145432466" free_energy=-77.44792741 pbc="T T T" +C 10.97986080 10.09146920 9.08604280 0.18086303 -1.86234370 -0.93084223 +C 10.82221340 10.00023380 10.56672840 -0.60303059 1.05784187 0.70650636 +C 10.09961360 9.04833420 8.30012200 1.11280746 -0.50528267 1.11293965 +H 6.27500660 9.51297100 10.20305420 -1.96970630 -1.06069349 -0.47650291 +H 7.79292060 9.21062220 10.33344980 -1.91807941 2.00618419 0.20748783 +H 10.75516520 11.07958020 8.75962940 -0.37802479 1.15466469 -0.31414219 +H 12.04739900 9.93558320 8.83842300 -0.05271805 -0.12943449 -0.08593071 +H 9.78791540 10.21202240 10.85309540 -0.34102935 0.44618111 -0.00529420 +H 10.95731320 9.02479120 10.99585840 0.64590164 -1.15426622 0.05362160 +H 9.04129000 9.24969140 8.43378580 -0.46516728 0.21205846 -0.04476623 +H 10.33341600 9.02595080 7.23188220 0.00242099 0.10582345 -0.11227903 +H 10.28503480 8.00494440 8.70418760 -0.08597799 0.80318324 -0.34968960 +H 12.53322120 10.76007660 11.12401860 0.84362182 -0.15509881 -0.10429483 +O 7.06860840 9.96329000 10.40362400 3.86944809 -0.96535889 0.27608351 +O 11.61270040 10.97814940 11.27059920 -0.84132927 0.04654126 0.06710299 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=1.0 energy=-77.39375943 stress="0.0001448674677852346 0.00014253115857225222 1.0304956261161793e-05 0.00014253115857225222 -9.821273008055119e-05 1.9343641392373513e-05 1.0304956261161793e-05 1.9343641392373513e-05 -0.00028662034761854394" free_energy=-77.39375943 pbc="T T T" +C 10.20342980 9.64629440 9.69811100 1.07783943 0.66602583 2.04421143 +C 11.59088940 10.35935600 9.87152040 -0.76143988 -2.16784877 2.51140027 +C 10.14581760 8.39458800 10.58859220 -2.56745481 1.08670702 -0.44663863 +H 6.08415380 9.47801660 10.23901920 -0.63592809 -0.36979875 -0.29176711 +H 7.54015880 9.42492080 10.63267420 0.80184305 -0.53637909 0.05533857 +H 9.41431700 10.38455040 9.94701560 0.11646481 -0.24873485 -0.11047591 +H 10.13407140 9.38096220 8.68661500 -0.39079937 -0.46898556 -1.91450884 +H 11.74005580 10.58332900 10.99490360 -0.18031010 -0.10050161 -1.32144508 +H 12.37838100 9.61089200 9.62904800 0.07875858 0.09857860 -0.12409890 +H 10.17110620 8.68822860 11.62218500 0.09762082 0.15044904 0.87987396 +H 9.18675440 7.82152780 10.44645300 0.55045618 0.33061926 0.02036322 +H 10.92136660 7.72495800 10.40610700 1.68920960 -1.31708028 -0.45235792 +H 11.59906740 11.39278020 8.27659720 -0.26971465 -0.37952845 -2.48562302 +O 6.78744500 10.01236680 10.60873200 -0.18358995 0.89805818 0.25321013 +O 11.70055260 11.52511180 9.18983520 0.57704436 2.35841943 1.38251782 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=1.0 energy=-94.25893491 stress="0.0002763070152521352 -0.00018678606098407002 0.0001825693286261689 -0.00018678606098407002 0.0003612310668414417 -0.0002011886928165567 0.0001825693286261689 -0.0002011886928165567 0.0002721533595854603" free_energy=-94.25893491 pbc="T T T" +C 10.95588540 9.48193640 10.13507040 -3.36813165 0.63635677 -2.06170826 +C 10.64699460 10.74972480 9.23234660 -0.99041868 -2.22490764 1.12246329 +C 11.26713480 8.26840420 9.34165300 0.64890476 -0.39506205 -0.45983196 +C 10.37646960 11.98097460 10.05205120 1.18872765 0.72934738 -0.13268956 +H 6.65668200 10.31271420 10.48087340 1.02192446 -0.60140515 -1.35704391 +H 8.09581740 9.64520440 10.22082380 -1.48443630 0.59304569 -0.93159753 +H 11.69966320 9.71706560 10.80693500 2.12293239 0.62267870 1.79128486 +H 11.54290600 10.80254340 8.64949920 0.62366394 0.53638654 -0.93702094 +H 9.75312460 10.46095080 8.60863480 0.74248811 0.31324915 0.19353267 +H 10.52168120 7.98624500 8.59427020 -0.29164278 0.13887265 0.00838280 +H 12.21549360 8.38913580 8.83740780 0.60606688 0.23221967 -0.57697954 +H 11.46598740 7.42221680 9.98446040 -0.17536301 -0.65904559 0.53272180 +H 11.28054900 12.20516960 10.68081440 -0.55941906 0.03450127 -0.27093011 +H 9.51967760 11.89149460 10.70877900 -0.40219888 -0.13396029 0.17328965 +H 10.22412220 12.83303020 9.36661940 -0.05831621 0.05589783 0.25857696 +H 9.84590640 8.37159860 11.40941100 -0.26442589 1.57649035 -0.95888202 +O 7.23950420 9.96799680 9.72361620 0.51446468 0.00400874 2.28981279 +O 9.72717920 9.23773160 10.88376700 0.12517959 -1.45867403 1.31661899 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=1.0 energy=-93.96499505 stress="0.0007298526734312962 0.0002258797284280033 -7.67349045067279e-05 0.0002258797284280033 0.00016153851993594138 3.462493415507465e-05 -7.67349045067279e-05 3.462493415507465e-05 0.0008422209964131317" free_energy=-93.96499505 pbc="T T T" +C 11.08872620 10.04674920 9.94352560 -0.13740211 1.52422982 -0.82962076 +C 9.70257020 9.69764060 10.48541140 -0.58606973 0.83415232 -0.90822130 +C 10.99325360 10.98235140 8.68613520 1.06760080 -3.47436059 -0.51696741 +C 9.75976120 8.86332020 11.71222920 1.97153941 -1.04469703 1.22109181 +H 6.34742240 11.17149380 10.27842280 1.40992438 0.94430198 -2.87314857 +H 7.51897000 10.87239560 9.19456380 -0.71135024 0.50140547 0.28621778 +H 11.67952380 10.61741160 10.70741540 -0.31570117 -0.24978992 0.00963369 +H 9.15666180 10.65426520 10.71628440 0.35178475 -0.43134666 -0.30950474 +H 9.13353980 9.17010960 9.65778080 0.39034612 0.35850538 0.58480582 +H 10.47290620 10.43999700 7.84381520 0.28157884 0.43170789 0.64879956 +H 10.51112080 11.85322040 8.91848340 -1.50948801 2.57229013 0.59705803 +H 12.00459500 11.22428700 8.34037080 0.17197525 0.06025011 -0.08229187 +H 10.35693260 9.36769540 12.53874120 -0.53249233 -0.23587025 -0.72657311 +H 10.35736860 7.92225440 11.48877140 -0.80150317 0.65842657 0.30326550 +H 8.79879620 8.62019800 12.14360780 -0.54793797 -0.26044997 0.05433603 +H 12.67762060 9.04521600 9.23892340 -2.09824292 -0.36484428 0.85957674 +O 6.77021720 11.50733460 9.35826880 -0.70523422 -1.45574688 2.58373598 +O 11.74331920 8.83996180 9.62362240 2.30067231 -0.36816408 -0.90219318 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=1.0 energy=-94.02922248 stress="0.0004041946259811508 7.811274261230314e-05 -0.0003532839030676736 7.811274261230314e-05 0.00034717775979171246 7.836002496236151e-06 -0.0003532839030676736 7.836002496236151e-06 8.407058763143325e-05" free_energy=-94.02922248 pbc="T T T" +C 10.20522880 9.48153920 9.67987360 -0.34996894 1.91454135 1.12673114 +C 10.94045880 9.99414140 10.95925540 -0.96424793 1.27162336 -0.24251981 +C 9.21886000 8.38641040 9.96788100 0.69906435 0.54555955 1.69631562 +C 11.79592280 11.29169260 10.70632580 0.14230020 -1.84183374 1.10612775 +H 6.34230560 11.00489040 10.43194160 1.85286019 1.25385949 -1.09889667 +H 7.83498620 10.88688600 9.86905360 -0.73403667 0.59074343 0.12620372 +H 9.60782620 10.37973060 9.30261660 0.51154170 -0.45222931 -0.07475940 +H 10.18212020 10.23735260 11.77890020 0.66645917 -0.49886273 -0.84750774 +H 11.58571240 9.18879240 11.28004700 0.36608253 -0.47800609 0.42351248 +H 9.73623420 7.55449080 10.41008100 0.43909845 -0.75415853 0.45101922 +H 8.47387460 8.72150160 10.70050040 -0.18857187 0.04597669 -0.03492271 +H 8.75154080 8.02353020 9.11192100 -1.14670621 -0.57826975 -1.86702299 +H 11.15490440 12.11714400 10.45986480 -0.37433708 0.61725450 -0.56474190 +H 12.53760440 11.02915340 9.92945520 -0.08692636 0.55607047 0.17977078 +H 12.28225180 11.55663660 11.68157720 0.03040549 -0.14085435 -0.71039558 +H 10.74139640 8.82323740 8.00033720 -1.16207128 -0.99357866 -2.63214336 +O 7.09814580 11.55016800 9.97693640 -1.13271092 -1.83534240 0.98215477 +O 11.19804960 9.10464560 8.75102660 1.43176517 0.77750674 1.98107468 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=1.0 energy=-94.23090016 stress="0.0004947752324610628 0.0001872765374957093 0.0003074986949653535 0.0001872765374957093 1.4852488602734704e-05 -0.0001477360528964723 0.0003074986949653535 -0.0001477360528964723 0.0003180525750934738" free_energy=-94.23090016 pbc="T T T" +C 10.35253220 9.55149540 10.55532920 -1.02510840 1.90303733 0.40998167 +C 11.55212520 9.98433940 9.78757400 0.85048529 -0.87926080 -2.80923872 +C 10.55076740 8.38509340 11.44735620 1.96736118 0.04026997 1.74738207 +C 11.37055200 11.19714920 8.80058460 -1.57259596 -2.19105404 -0.35545067 +H 6.68140080 11.51475740 9.95414040 2.41785982 -0.10641869 0.18024149 +H 8.09932520 10.77161380 9.76265580 0.41036938 -1.44393592 -0.57749455 +H 10.05735360 10.45843900 11.14307180 -0.26496465 -0.39100814 0.06218651 +H 12.39104060 10.20881460 10.41921340 0.52778987 0.10179072 0.85296561 +H 11.86429620 9.06816740 9.18496260 -0.04674738 0.76962670 0.33826726 +H 10.86922380 7.54426880 10.85718220 0.25326569 -0.83152623 -0.44363530 +H 11.40063420 8.56055780 12.22524220 -1.19492675 -0.09619440 -1.13923071 +H 9.68330880 8.09393580 12.02924920 -0.56424072 0.05401972 0.18105828 +H 11.03083620 12.01310140 9.38595100 -0.18335409 1.38947225 0.59957472 +H 10.49957380 10.96977720 8.09076100 1.12773379 0.21081890 0.60497231 +H 12.26826120 11.43324720 8.22710240 0.14386720 -0.00733235 0.04533864 +H 8.80605920 8.51401740 9.96737400 -0.50739343 -0.62414927 0.17903651 +O 7.69861760 11.57269240 10.08676720 -2.82460191 1.58688908 0.39164375 +O 9.26488700 9.27882800 9.61909900 0.48520108 0.51495518 -0.26759888 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=1.0 energy=-94.28918694 stress="0.00015221476635842322 -1.6292229995820446e-05 0.00019876039624207705 -1.6292229995820446e-05 0.000672908945245795 -0.0001510367688920405 0.00019876039624207705 -0.0001510367688920405 0.0006433965872534595" free_energy=-94.28918694 pbc="T T T" +C 10.64620480 9.27191440 10.23216640 -0.34050637 -0.95038105 -0.28891151 +C 10.66812800 10.01731500 8.87111560 2.73088789 0.06836734 1.44457181 +C 9.92499380 7.89902500 10.11918540 -2.73230048 1.29293403 -0.10203645 +C 11.50286160 11.33992880 8.95026240 -0.86067768 -0.93610165 0.17457269 +H 6.87285700 11.01072540 10.56745360 -2.05400118 -0.05229748 1.89470745 +H 8.41453900 10.69595400 10.49004640 -1.18124202 0.41491791 -0.37210387 +H 11.66921960 9.00698260 10.58039180 -0.00214396 0.62201600 -0.01688691 +H 11.13917820 9.34610280 8.12683100 -0.27771926 0.06570690 0.10243338 +H 9.69304680 10.25219800 8.60415140 -2.21221586 0.26283672 -0.74895045 +H 8.82554040 8.10946700 9.72072880 1.76920038 -0.37300726 0.85081945 +H 10.34618480 7.25665640 9.35583420 0.55364951 -0.35332483 -0.12040627 +H 9.82070880 7.37476760 11.10638720 0.23851054 0.24718339 -0.64111279 +H 12.50182240 11.05864180 9.26680740 0.61947183 0.17820643 -0.05318203 +H 11.07903140 11.99325880 9.72773460 -0.00025371 0.09732118 -0.19889727 +H 11.50904080 11.83986080 7.97281160 0.12213885 0.09666446 0.10617508 +H 9.94304820 9.64096680 12.08549620 0.01250342 0.57089893 -1.03187681 +O 7.58862740 11.01048640 9.98453480 3.19426265 -0.33933157 -1.46220680 +O 9.97418540 10.13705380 11.21660380 0.42043544 -0.91260946 0.46329129 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=1.0 energy=-94.16006505 stress="5.869471491416735e-05 -0.0004600368776021526 0.0002553854766621745 -0.0004600368776021526 0.000794407872063739 0.00025085673126307054 0.0002553854766621745 0.00025085673126307054 0.0005611059282285091" free_energy=-94.16006505 pbc="T T T" +C 10.65435900 9.54463760 9.45800260 2.28108495 -1.34762811 -1.38307060 +C 11.19217840 10.05496040 10.80627560 0.08578656 2.62400621 -1.56914850 +C 10.87479800 10.52053980 8.26959700 -4.20090529 0.26909847 0.71434753 +C 11.08454380 9.09022700 11.92281820 1.52472011 -0.56181782 0.09806152 +H 6.78118160 11.11651020 10.36921480 -1.03016486 0.01293009 0.41794050 +H 8.11805100 10.53656440 9.91776640 -0.60063082 1.97089629 0.05406298 +H 11.30733640 8.60262220 9.19851880 -1.09314698 0.91477470 0.38509783 +H 12.26857000 10.40007620 10.66850280 -0.93093519 -0.41461087 -0.11947656 +H 10.61672700 11.03834000 10.93770200 0.48056211 -0.96044109 0.46097062 +H 10.32314580 11.49109000 8.53759060 0.54411399 -0.95566317 -0.47230474 +H 11.85892820 10.75388500 8.12388360 2.95765277 0.52585149 -0.37223476 +H 10.43394640 10.14677020 7.28782380 0.39165569 0.18741664 1.04518359 +H 11.68283560 8.17541500 11.66221220 -0.39023839 0.41589987 0.36198572 +H 10.07400700 8.82796240 12.03418940 -1.64097766 -0.71036863 0.41905698 +H 11.45150700 9.50586040 12.86846260 0.08195599 -0.02706540 0.05732929 +H 8.97043620 8.73122000 8.75170560 0.41811141 0.43191875 0.67048209 +O 7.60545420 11.44663260 10.01639600 1.70784916 -1.95946663 -0.48187406 +O 9.28044760 9.17466780 9.58375320 -0.58649356 -0.41573080 -0.28640942 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=1.0 energy=-94.3603448 stress="-9.073554570245294e-05 0.00011619152194784043 -9.255532634470458e-05 0.00011619152194784043 0.00037227933690742323 0.00016648874196329805 -9.255532634470458e-05 0.00016648874196329805 0.0004293429395171961" free_energy=-94.3603448 pbc="T T T" +C 10.90636000 9.72178860 10.47010240 1.34202167 -0.51472930 1.33586245 +C 10.57835120 9.11356880 9.15649820 -0.02982702 -1.50136239 -0.60902028 +C 10.95182060 8.67445180 11.61041400 2.20368002 1.89403485 0.73749516 +C 10.58805780 10.08323420 8.02007140 -0.01090755 -0.89723456 -2.11697284 +H 6.73057020 10.79284080 10.14745240 0.91078630 0.55383756 -0.79450471 +H 8.24909020 10.98418780 9.99328620 1.69140558 -0.40899956 0.87914291 +H 11.95732580 10.18207000 10.40864060 -1.07124861 -0.12101649 0.03090287 +H 11.24239440 8.22479480 8.95629800 0.00270540 0.78617977 0.18896911 +H 9.60620920 8.60765260 9.22254760 -0.43942707 0.17711465 0.10426718 +H 10.04910440 8.16976420 11.75691040 -1.84824436 -0.82935440 0.10709106 +H 11.74505660 7.93091640 11.45245020 0.08949571 0.00951904 -0.09334028 +H 11.21101020 9.22225880 12.58567360 -0.28806452 -0.66842384 -0.96816447 +H 11.54606580 10.56247540 7.87340200 0.73234316 0.20547219 0.07734444 +H 9.87437800 10.87095780 8.12183460 -0.82790132 0.67503845 0.24850531 +H 10.35929280 9.57576600 7.02110760 0.16103123 0.41300640 1.05826808 +H 10.21281640 11.22646000 11.57819380 -0.46025349 -0.68001762 -1.04416685 +O 7.43434040 11.20559880 9.56766740 -2.67273607 -0.10823311 -0.11164519 +O 9.90791760 10.70433800 10.77756840 0.51514094 1.01516836 0.96996606 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=1.0 energy=-94.19259091 stress="0.000516682679832548 -0.00014275305670469562 -2.1038148704959558e-05 -0.00014275305670469562 0.0007282069185464924 0.00022387963682861403 -2.1038148704959558e-05 0.00022387963682861403 0.000412130043234744" free_energy=-94.19259091 pbc="T T T" +C 10.85818960 10.21970500 9.73898500 1.43101215 0.51227120 1.08190718 +C 10.00359020 9.37927140 10.65864220 0.67686270 -1.76326656 -0.61991599 +C 10.01096980 11.07845100 8.83018680 0.73052414 0.86250580 -0.14284408 +C 10.78212160 8.49026800 11.63228280 0.73537883 0.26999401 1.56945812 +H 6.11488760 10.68303880 10.64246000 0.54480295 0.28890171 -0.34071439 +H 7.52327520 10.52280680 9.89672000 -1.77094275 1.56945212 0.71647926 +H 11.50921440 10.91033000 10.41444280 -0.70016229 -0.72255663 -0.81850218 +H 9.29803880 10.01773880 11.14452180 -0.66716210 0.56807561 0.68427019 +H 9.45441740 8.67056120 10.01599920 -0.34000227 0.13843457 -0.20175444 +H 9.42116600 10.45119540 8.15428940 -0.42226924 0.06583158 0.04383450 +H 9.44020120 11.81761100 9.43898400 -0.18151268 -0.53712130 -0.34130806 +H 10.66403360 11.71640500 8.19773500 -0.10417078 -0.20566685 -0.00374809 +H 11.33069680 9.14971960 12.39180280 -0.37872907 -0.69537131 -0.78286567 +H 11.54973580 7.84361240 11.13393180 -0.53636088 0.51236055 0.13610873 +H 10.13948300 7.81332100 12.27008540 0.25568260 0.56315590 -0.69071789 +H 12.29772020 9.84684480 8.45578360 0.64900430 0.57863621 -0.68417817 +O 6.81126080 11.21846100 10.18850000 1.20340857 -1.86544209 -0.38174841 +O 11.75233820 9.31294860 9.02559500 -1.12536417 -0.14019452 0.77623939 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=1.0 energy=-28.49911399 stress="0.0003019157961239425 -0.00010107767015045936 -6.419001417499651e-05 -0.00010107767015045936 0.00033342962508918424 0.0001306394921026175 -6.419001417499651e-05 0.0001306394921026175 0.0003522274527500083" free_energy=-28.49911399 pbc="T T T" +H 8.05426700 10.18924820 10.11184000 0.14740539 -0.40910416 -0.07912633 +H 8.35670880 8.67752260 9.79597880 -0.49544807 -0.54611099 -0.18145604 +H 12.03514800 9.70014820 9.59381040 -0.81638704 1.76261313 1.72041911 +H 10.61396240 10.04606140 10.04597160 0.62177177 0.51734855 0.55703664 +O 8.75638120 9.51138060 10.04104700 0.37125851 0.96183595 0.22375438 +O 11.55139780 10.35279320 10.24994560 0.17139944 -2.28658247 -2.24062776 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=1.0 energy=-28.6340682 stress="9.529150408134579e-05 5.8982161375450775e-05 -1.7528666712148796e-05 5.8982161375450775e-05 0.00018540734282570804 1.3504204042870527e-05 -1.7528666712148796e-05 1.3504204042870527e-05 0.00014998894433998722" free_energy=-28.6340682 pbc="T T T" +H 7.82643680 9.38779020 10.02945160 0.13387115 0.14414930 -0.02127031 +H 9.35358300 9.59961060 10.11802700 0.92246868 -0.44715698 0.29505021 +H 11.00444100 10.77204360 9.63538500 0.13228854 -0.06773318 -0.20211029 +H 11.74192680 9.42514760 9.31099080 0.09150492 0.01853120 -0.38353921 +O 8.53820780 10.03208040 9.85811460 -1.10558515 0.29548463 -0.27844369 +O 11.34696660 9.94637220 10.02077560 -0.17454814 0.05672503 0.59031329 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=1.0 energy=-28.57278993 stress="0.00032665491008018586 0.00012180991625165026 -6.088229520618905e-05 0.00012180991625165026 0.0004263671127961575 -0.00013496211790434837 -6.088229520618905e-05 -0.00013496211790434837 0.00021724518725420164" free_energy=-28.57278993 pbc="T T T" +H 7.77439180 9.07815200 10.09686900 1.02017834 2.16870901 -0.23464642 +H 9.19741200 9.72609820 9.88633560 -0.35506451 0.23023842 0.08704351 +H 11.22870920 10.48459820 10.60418640 -0.02551045 0.52112802 0.80148584 +H 11.52715820 10.12970680 9.16894760 -0.50568135 -0.66898778 0.75687079 +O 8.24478360 9.99329360 9.99219220 -0.64789403 -2.38916522 0.16513485 +O 11.11703280 9.74940000 9.99860440 0.51397200 0.13807755 -1.57588857 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=1.0 energy=-28.63234347 stress="0.0002731071682855504 -0.00013440741002229462 9.813069168460058e-06 -0.00013440741002229462 0.000129026523865252 -5.492976171132506e-05 9.813069168460058e-06 -5.492976171132506e-05 0.0002529894986219487" free_energy=-28.63234347 pbc="T T T" +H 7.90577480 9.28495680 9.89611620 -0.72700037 -1.34641968 -0.24254882 +H 9.40006720 9.77038720 10.00387660 -0.88237906 0.09283627 -0.04576518 +H 11.75068060 9.49747100 10.76195980 -0.37328762 0.46132515 -0.57431125 +H 11.24186260 10.89371460 10.24761040 0.11927607 -0.36087912 -0.01759701 +O 8.43755380 10.05123200 10.03030700 1.62705254 1.22726829 0.26788278 +O 11.29103560 9.94326380 10.00557380 0.23633844 -0.07413090 0.61233948 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=1.0 energy=-28.5328694 stress="0.0003653510495663825 -4.0985556241116266e-05 -2.8552732205740098e-05 -4.0985556241116266e-05 0.0004000244490398196 -4.7461515174295075e-05 -2.8552732205740098e-05 -4.7461515174295075e-05 0.0003057417600784904" free_energy=-28.5328694 pbc="T T T" +H 7.67927440 9.63696300 10.06786940 1.15145616 0.20834071 -0.17729752 +H 9.14956100 8.98039460 9.95419700 -1.11255991 1.94188676 -0.11223688 +H 11.78557840 9.97972960 9.16805000 -0.23651761 -0.25173892 0.86140134 +H 10.76908140 10.47683500 10.19859140 -0.37967271 0.22971681 0.14974516 +O 8.63481260 9.87292480 9.89201960 -0.05949351 -2.10336328 0.29283502 +O 11.44503780 9.79322360 10.08283240 0.63678759 -0.02484208 -1.01444711 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=1.0 energy=-28.57017994 stress="-7.964040814444519e-07 4.415006378303033e-05 8.749047900225109e-05 4.415006378303033e-05 0.0004167826576239603 -6.184680185292091e-05 8.749047900225109e-05 -6.184680185292091e-05 6.344102683838139e-05" free_energy=-28.57017994 pbc="T T T" +H 8.08160620 9.23578580 10.07366580 -0.42324747 0.38544342 -0.08762586 +H 9.42330000 9.82933520 10.01897580 0.89331365 0.29977557 -0.09514875 +H 11.82884660 9.63405200 9.28509820 0.84340414 -0.65384767 -1.48492491 +H 11.45250900 10.81007420 10.14573800 -0.34196313 -1.54678362 0.13316132 +O 8.49972000 10.10693680 9.91237500 -0.53339831 -0.69415774 0.15079660 +O 11.32734680 9.80779400 10.06446140 -0.43810888 2.20957005 1.38374159 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=1.0 energy=-28.45045478 stress="0.00021735925707498628 4.7424752685543625e-05 -0.00015263216728121667 4.7424752685543625e-05 0.00012103218052400134 0.0002952195868167296 -0.00015263216728121667 0.0002952195868167296 -0.00022807405579139007" free_energy=-28.45045478 pbc="T T T" +H 8.02462940 9.39224800 9.61728920 -0.34683958 -0.01004506 -0.02476080 +H 9.44890260 9.79459820 9.94090860 -0.40292190 0.33293760 0.31363016 +H 11.60547640 9.16175600 10.64733140 1.23714388 -2.92913233 4.74513546 +H 11.67927840 10.54338260 10.08250120 -0.22202178 -0.74227526 -0.22738230 +O 8.50618640 10.02788520 10.17051140 0.81340514 -0.33471265 -0.29212632 +O 11.41172760 9.60745020 9.90299860 -1.07876575 3.68322770 -4.51449619 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=1.0 energy=-28.54003779 stress="-8.901758904008095e-06 -1.1635009372869261e-05 3.968237282619572e-05 -1.1635009372869261e-05 0.00017104488758746468 -6.8817600112618e-05 3.968237282619572e-05 -6.8817600112618e-05 -0.0002729901212649127" free_energy=-28.54003779 pbc="T T T" +H 7.74251660 9.42322980 9.76188360 -0.78535552 -0.37003584 -0.46145443 +H 9.21956980 9.72519580 9.83284680 1.01763079 0.02725975 -0.42570024 +H 11.80436000 9.27363620 9.65772420 0.12434926 -0.13998067 -0.20946987 +H 11.13934360 10.01097140 10.76230260 -0.21234883 0.27950519 3.53760639 +O 8.40059940 9.82626560 10.32212740 -0.28364425 0.34802939 0.88710096 +O 11.17156620 9.98171160 9.84713540 0.13936855 -0.14477782 -3.32808280 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=1.0 energy=-28.50896966 stress="3.949774898625209e-05 -5.786211007979277e-05 -4.536647149657372e-06 -5.786211007979277e-05 0.0004889204534821284 -7.309895081449937e-05 -4.536647149657372e-06 -7.309895081449937e-05 0.00023616834441827353" free_energy=-28.50896966 pbc="T T T" +H 8.07009340 9.25090180 9.84551300 -0.82862082 -0.93232509 -0.24316081 +H 9.45272300 9.78276960 10.03615820 0.94364492 -0.00819771 0.06030091 +H 11.37009600 10.95019940 9.82735660 0.01199032 -3.04310529 0.36814242 +H 11.88129240 9.79471420 10.80139440 -0.23722820 0.01626262 -0.33579030 +O 8.52896980 10.06194840 10.02858220 -0.13629081 0.92564699 0.18393021 +O 11.37288420 9.89867600 9.96502080 0.24650458 3.04171848 -0.03342244 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=1.0 energy=-28.56794004 stress="0.00023208758333667978 5.676641939425309e-05 9.396268054693613e-05 5.676641939425309e-05 0.00022306769138944613 -2.1287166194554922e-05 9.396268054693613e-05 -2.1287166194554922e-05 0.00029100052637592454" free_energy=-28.56794004 pbc="T T T" +H 7.72236240 9.38377580 9.96724160 1.01734769 0.29812795 0.04821670 +H 9.28933200 9.60052620 10.35335040 -0.86261954 -0.00489916 -0.33314306 +H 12.29870360 9.68185560 9.89557500 1.41346859 -0.30203919 -0.22658513 +H 10.99967780 10.05810800 9.14920000 0.33150411 -0.13511393 0.68323124 +O 8.55890660 9.85805840 9.73079380 -0.11489430 -0.30039246 0.31872437 +O 11.38309620 9.86359540 10.04219420 -1.78480654 0.44431679 -0.49044412 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=1.0 energy=-70.18033529 stress="0.000353638333404896 4.648361424897907e-05 0.0001302112434369633 4.648361424897907e-05 0.00047164415594997555 -5.207272963347938e-05 0.0001302112434369633 -5.207272963347938e-05 0.0005087857165166793" free_energy=-70.18033529 pbc="T T T" +C 9.53891600 11.02030500 9.27185440 1.42898630 -1.35563987 1.51506366 +C 10.33585800 11.78696380 10.32771040 -0.44588592 -0.18208587 1.78558279 +H 11.71502620 9.02421540 10.02822320 1.29523670 -0.00845267 0.36758644 +H 13.26911200 8.68173080 10.49672840 -1.07808772 0.50794076 -0.41346451 +H 10.22000620 10.67184680 8.50383600 0.05670354 0.04520914 -0.60730870 +H 8.69213800 11.54646520 8.93626960 -1.18200805 0.74550640 -0.65404362 +H 9.66862620 12.07466240 11.20939180 0.53515462 -0.42013339 -0.87174011 +H 11.23502480 11.23302160 10.76565820 -0.93768889 0.59801441 -0.88131690 +H 10.60457320 12.74154960 9.88341920 0.49890267 0.25552614 -0.17613535 +N 9.01372300 9.71940000 9.88066640 0.73401651 -0.60096416 0.15598784 +O 12.65480560 9.38010660 10.14575900 -0.29944711 -0.51510407 0.07190590 +O 9.81028820 8.77492820 10.05469220 0.94640190 0.15852094 -0.33779138 +O 7.85240800 9.60872700 10.22188040 -1.55228457 0.77166225 0.04567394 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=1.0 energy=-69.89374584 stress="0.0004667334988489679 -0.00013167609442126245 -7.907184411213199e-05 -0.00013167609442126245 2.8461294097045908e-05 0.00024733578985950463 -7.907184411213199e-05 0.00024733578985950463 -5.6938266865016036e-05" free_energy=-69.89374584 pbc="T T T" +C 8.32208860 10.01060860 9.54770480 -2.33486748 -0.63254367 1.23387200 +C 7.69788700 11.36646840 9.81347640 -0.99522697 0.94880856 -1.72850044 +H 12.23094620 9.09425300 10.48636140 2.05463108 -0.28782118 -0.66732288 +H 13.37016260 8.12609360 10.81849760 0.38319633 -0.82706499 0.54071215 +H 8.31407000 9.78797200 8.49804920 -0.05073804 -0.22811018 -0.87752691 +H 7.77930960 9.16830900 10.12447400 1.00842502 1.14159638 -0.75729695 +H 7.67668420 11.62644020 10.85268360 0.32201473 0.18260873 0.92793939 +H 8.25115560 12.15826460 9.21545980 -0.57328018 -0.64945432 0.67711054 +H 6.59786240 11.40421520 9.50559240 1.22956015 -0.24880657 0.04612988 +N 9.72651720 10.03810060 9.92301440 -1.03129515 -3.38375933 2.07152512 +O 13.21792080 8.87272820 10.24242500 -2.50777582 1.11234943 0.13163859 +O 10.47937020 10.76333200 9.38704460 2.60723661 3.71030645 -2.61653032 +O 10.10496420 9.19485900 10.75507420 -0.11188028 -0.83810929 1.01824982 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=1.0 energy=-69.99335533 stress="0.0005500747723805508 -9.552938047715145e-05 -0.0003005336950676344 -9.552938047715145e-05 0.0004703961662002552 3.415683345365166e-05 -0.0003005336950676344 3.415683345365166e-05 0.00023732155061040823" free_energy=-69.99335533 pbc="T T T" +C 8.24378620 10.13828340 10.14591440 2.23684711 -0.32201970 2.37826260 +C 8.40013720 9.02607860 11.14681360 0.58289583 -2.58004041 0.70187767 +H 12.33247420 9.52514500 10.09088840 0.10046184 -0.06793894 -0.13467981 +H 12.85463700 8.50883580 11.10652420 0.16000582 0.09349838 -0.76299686 +H 7.90118320 11.02012080 10.66117280 -0.25174137 0.78988742 0.11754096 +H 7.64283140 9.90529320 9.34145220 -1.25602114 -0.47737109 -2.02750212 +H 8.89961520 8.05984680 10.66055160 -1.09425423 1.75663323 0.80790583 +H 9.06190060 9.27726460 12.02136180 -0.38305786 0.13740444 -0.77771050 +H 7.41625640 8.71833040 11.61717560 0.72443365 0.25808818 -0.67927200 +N 9.62609000 10.50751260 9.61752580 -0.69040514 1.38287696 -1.61047784 +O 12.93053620 8.74937120 10.14863420 -0.28306301 -0.00119574 0.89719735 +O 10.58249020 10.65693780 10.36857340 0.43336954 -0.51626650 1.22546879 +O 9.67363820 10.82170940 8.41523180 -0.27947105 -0.45355624 -0.13561406 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=1.0 energy=-70.22627527 stress="0.0005067373593272196 -7.22042554473405e-05 0.000114981855064153 -7.22042554473405e-05 0.0006242145447738641 -8.755654537634856e-05 0.000114981855064153 -8.755654537634856e-05 0.0006518114959626304" free_energy=-70.22627527 pbc="T T T" +C 9.87700320 10.23755340 8.96388800 -1.92382610 0.79778749 0.64886270 +C 8.54844780 10.38080000 8.21284620 -0.99162123 -0.16455775 -0.67900511 +H 11.86076760 8.70583340 10.53646840 -1.27498878 -0.36432712 0.91799298 +H 13.40390980 8.58704360 10.52345880 -0.68697307 0.28594733 -0.38765075 +H 10.48530520 11.13942060 8.84395380 0.29930446 -0.15180953 -0.06646277 +H 10.35750980 9.30875120 8.72623600 0.63092063 -0.44466601 0.00229909 +H 7.84599820 9.50348400 8.37360140 0.84786086 0.59143925 -0.12392265 +H 7.95278960 11.27901140 8.50843400 0.58456445 -0.32221377 -0.01140326 +H 8.72631980 10.46865900 7.10249680 -0.00631271 -0.14485017 0.82978715 +N 9.54027360 10.22094080 10.48556700 1.53432713 -1.34161853 -0.10014682 +O 12.62555400 8.94631740 10.03066600 1.95943715 0.10514424 -0.54915155 +O 8.97899100 11.20161900 10.96179180 -0.16665285 -0.17923008 0.12765302 +O 9.95946780 9.20449520 11.13477880 -0.80603993 1.33295465 -0.60885203 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=1.0 energy=-69.87102313 stress="0.0006150660340480734 0.00027975790195727216 0.00013299749055981232 0.00027975790195727216 0.0008431966878442171 0.00030490160925958256 0.00013299749055981232 0.00030490160925958256 0.00026020262971496736" free_energy=-69.87102313 pbc="T T T" +C 9.28311800 9.19487520 10.14212580 -3.47790766 -0.93054725 -2.48760694 +C 10.27770560 9.04650020 9.05137280 2.13717723 -0.62272825 -0.11218506 +H 13.30841060 9.19909040 11.57828580 -0.30738729 -0.37651905 -0.84620017 +H 14.26860520 8.50740540 10.62806460 -0.75183049 0.02424045 -0.22349419 +H 9.64313580 9.00172240 11.09769340 0.76911573 -0.11695202 1.92185378 +H 8.35386360 8.49526620 9.90682360 1.57202193 1.22678905 0.60636969 +H 9.87556520 9.22258200 8.06524380 -0.39172220 0.25489769 -0.47831958 +H 11.15845760 9.71177760 9.22008040 -0.42490922 -0.22046348 -0.12124560 +H 10.71438920 8.00875720 9.02335660 -0.42342049 0.62452974 0.22996221 +N 8.70151400 10.60050020 10.09272980 2.43295611 1.28788563 2.97287316 +O 13.30417300 8.72771520 10.69967360 1.02254681 0.37724701 1.07132964 +O 9.32647520 11.45724180 10.86552440 -1.48602031 -1.77292830 -1.88843008 +O 7.74292940 10.84174920 9.39190840 -0.67062016 0.24454877 -0.64490688 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=1.0 energy=-69.90380866 stress="0.0006752049780003881 0.00013445249244271084 -4.628222571552331e-06 0.00013445249244271084 0.0004028487506438092 0.0002888301788905994 -4.628222571552331e-06 0.0002888301788905994 0.00010015000713209757" free_energy=-69.90380866 pbc="T T T" +C 8.56138420 9.42833840 10.12640740 2.14894381 -0.32567475 1.51840189 +C 7.92741900 10.11590040 11.30722340 0.50071026 0.49475033 1.71605665 +H 12.41896440 9.31448740 10.13813460 0.54650056 -0.45374442 -0.17002339 +H 13.19856180 8.26321140 10.96493660 0.04274919 0.25252378 -0.68691115 +H 7.87303900 9.19259980 9.34164360 -0.47105037 -0.22435616 -0.63941360 +H 9.16863960 8.53259760 10.48581800 -0.67780271 0.84797027 -0.59812880 +H 8.67993580 10.46406600 12.09905120 -0.51378905 -0.81825496 -0.91495592 +H 7.44317260 11.06055140 11.05906960 -0.50833431 0.04249657 -0.41948105 +H 7.21106780 9.43964760 11.82293160 0.17599370 0.30266737 -0.27169135 +N 9.60050860 10.42880240 9.50924460 0.96353156 -4.07514872 4.66874154 +O 13.15895940 8.65431800 10.05726400 -0.62607749 0.19917303 0.83656343 +O 9.17493220 11.00032000 8.58175260 -0.50109486 3.21934656 -3.94192198 +O 10.72843360 10.48081540 10.09518600 -1.08028029 0.53825110 -1.09723628 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=1.0 energy=-69.99247586 stress="0.00011246311902243931 -5.344358973185187e-05 -0.00024103259589893026 -5.344358973185187e-05 0.0001320214683287432 -0.00016871828392117308 -0.00024103259589893026 -0.00016871828392117308 0.00016420325735912774" free_energy=-69.99247586 pbc="T T T" +C 8.44093200 10.55224360 10.69426120 0.72907528 -2.98964590 -2.50205024 +C 8.48081920 9.16615440 11.29075420 -0.66705221 -0.13183549 2.08715387 +H 12.50292260 9.45056820 9.99203080 -1.00244721 0.36741662 0.06525839 +H 12.92240340 8.23581260 10.92657100 -0.45549841 0.11892737 0.10401674 +H 8.76866040 11.27458700 11.33339520 0.75304808 2.26896339 1.90156965 +H 7.53973380 10.73333340 10.17937780 -1.51905056 0.54273061 -0.30308780 +H 8.18739180 8.37214800 10.62889160 -0.04988097 -0.38640878 -0.82749296 +H 9.43598900 8.90004360 11.78016280 -0.06485838 0.28168640 -0.33942577 +H 7.71599520 9.10881600 12.11762580 0.44141811 0.20595215 -0.46271809 +N 9.45710200 10.54017760 9.53924060 1.56097404 0.09896260 0.94471978 +O 13.20179080 8.84749360 10.23482220 1.44006617 -0.50106289 -0.20159974 +O 10.65546120 10.47989280 9.90899960 -0.37594432 0.07643538 0.06182475 +O 9.11530420 10.55360460 8.36805600 -0.78984961 0.04787854 -0.52816857 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=1.0 energy=-70.0067152 stress="5.4547669005656745e-06 -5.7807372044758774e-05 0.00028844996487917794 -5.7807372044758774e-05 0.0003872259100187215 0.00019306503788923596 0.00028844996487917794 0.00019306503788923596 -0.00010195348495251244" free_energy=-70.0067152 pbc="T T T" +C 9.73243500 9.79328880 10.57733340 1.69062308 -1.26637293 -1.12806736 +C 10.02263520 10.96796340 11.48395520 -0.27352931 -0.73887394 0.74159165 +H 13.17094220 7.78832380 10.92971380 -0.07974982 0.76566626 -0.23872801 +H 13.68192540 9.00210520 10.10438240 0.46066428 0.08460893 -0.34360008 +H 9.28857360 8.90830180 11.09020800 0.16381487 0.57778650 -0.20222157 +H 10.64952000 9.47998920 9.99245640 -0.49109411 0.08455803 0.92744242 +H 10.41667340 11.80473580 10.93151020 0.33643070 0.51822882 -0.29383426 +H 9.09481460 11.25708760 11.97989920 -0.21095515 0.25640093 0.14996415 +H 10.73660920 10.66237880 12.28412820 -0.19450847 0.11449171 -0.50805603 +N 8.80383460 10.16317480 9.44839620 -1.98783067 -0.81544872 5.32298576 +O 12.97634700 8.73040340 10.69827940 -0.37366853 -0.83927117 0.57110014 +O 7.61260520 10.16985680 9.79454620 -1.11053229 -0.08874415 -0.16755162 +O 9.22801620 10.50986420 8.41503360 2.07033542 1.34696972 -4.83102518 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=1.0 energy=-70.32270397 stress="0.0006855454858975308 1.8099852178294873e-05 -0.00021424514347775459 1.8099852178294873e-05 0.00042748941103510084 3.55082699756244e-05 -0.00021424514347775459 3.55082699756244e-05 0.00044166485817691444" free_energy=-70.32270397 pbc="T T T" +C 10.21452300 10.83463340 9.48850500 1.10238563 -0.69447220 -0.82155603 +C 10.86913520 11.39582860 10.73332960 -0.82928773 1.06508996 0.01796260 +H 11.52038240 8.42199860 9.83893100 1.36524464 0.00636362 0.04794583 +H 12.94629240 7.69879240 9.75825220 -0.20570099 0.08360933 0.01118164 +H 10.99623680 10.37521600 8.79591600 -0.88856987 0.18392585 0.82490779 +H 9.70412440 11.61030220 8.92710500 -0.58402333 0.10847347 -0.05031630 +H 10.07183180 11.76558960 11.42897620 0.55787437 -0.10055253 -0.29740220 +H 11.47441020 10.65922040 11.22325580 0.52350162 -0.55619493 0.40327387 +H 11.50543020 12.25419720 10.42679060 -0.19548941 -0.30797083 0.21188496 +N 9.21278300 9.74765560 9.89266220 1.17270666 1.06921196 -0.52958426 +O 12.52483000 8.57510980 9.81989820 -1.09931738 -0.10843269 -0.03551399 +O 9.70803580 8.61296280 10.06361520 -0.87475504 -0.06597832 0.11002780 +O 8.05083200 10.11491680 10.07099680 -0.04456915 -0.68307269 0.10718830 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=1.0 energy=-70.02965108 stress="0.0003512107920530206 -0.00032861242210431834 0.0002020031473423932 -0.00032861242210431834 6.700741266989284e-05 0.00021028807038250849 0.0002020031473423932 0.00021028807038250849 0.00015105599898165736" free_energy=-70.02965108 pbc="T T T" +C 9.82225860 10.45105260 10.95094080 0.54519217 0.80731454 0.49708152 +C 8.80679900 11.60817160 11.19986540 2.00056804 0.09892876 1.92156035 +H 12.18438800 8.05423080 9.92080880 -0.06823780 -0.62139315 -0.57719714 +H 13.38669960 8.87282240 10.44432960 0.37577308 -0.06816026 -0.15171499 +H 9.76871260 9.63323220 11.71604900 -0.05514996 0.59820192 -0.57081364 +H 10.88976020 10.86334080 10.90360520 -1.30607230 -0.62718075 -0.10705500 +H 8.88227440 12.39962700 10.47350280 0.10822599 0.29133049 -0.71229484 +H 7.79427220 11.28148040 11.29016740 -0.91749645 -0.44442645 0.05942229 +H 9.12018680 12.10200860 12.19353020 -0.51308993 -0.67273247 -1.08330381 +N 9.49019580 9.83424020 9.59654360 0.73016636 1.20261977 2.98823042 +O 12.43502000 8.74820300 10.52837260 -0.30039040 0.66605222 0.72174510 +O 8.84553560 8.81974580 9.61594000 -1.48738597 -2.64814770 -0.22925729 +O 9.82657980 10.46557740 8.63539260 0.88789716 1.41759308 -2.75640297 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=1.0 energy=-82.56086409 stress="0.0001240857140336572 0.00038631470585992467 -0.00025281618439654117 0.00038631470585992467 8.420576623608165e-05 0.00022829097319955103 -0.00025281618439654117 0.00022829097319955103 -4.277093368506604e-05" free_energy=-82.56086409 pbc="T T T" +C 9.59978680 10.47883180 9.44299600 0.47106726 -1.41489454 -1.15736078 +C 9.13258200 10.70272180 10.81006860 -2.50520246 2.12248074 2.24035141 +C 11.02473020 10.99367740 9.21235680 1.12976457 -2.48146575 -0.83998736 +H 11.45738840 7.57030460 9.63869760 -1.38194702 -0.20464807 0.33320937 +H 12.80918360 6.99189940 9.57748360 2.69638367 -4.34974486 0.99452562 +H 9.49487140 9.35545240 9.24418680 0.35453570 1.01185754 -0.10014419 +H 8.92166600 10.95999500 8.75161820 -0.45192459 0.29353888 -0.56377611 +H 9.23992920 11.79697000 11.12901700 -0.02140073 -0.92962030 -0.48746534 +H 9.69909840 10.17745980 11.53835580 0.90880653 -0.79686775 0.79543950 +H 11.11941540 12.04815320 9.37168640 0.07153790 0.88278240 0.17018746 +H 11.75555980 10.41962080 9.85706540 -0.57355936 0.68532158 -0.14049165 +H 11.42314320 10.71751680 8.17699700 -0.68197372 0.53479231 0.86434934 +H 7.53286300 9.37032600 10.90565300 -0.19164359 0.75049430 0.18174356 +H 7.08724240 10.91679940 10.56748840 -0.84760191 0.52082981 -0.77626859 +N 7.65893100 10.37317220 11.17928200 2.34590606 -1.19104215 -0.17660067 +O 12.35607020 7.74193140 9.40385860 -1.32274829 4.56618587 -1.33771157 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=1.0 energy=-82.94078627 stress="0.00026067465008412137 3.642254495691116e-05 -2.4644143153383858e-05 3.642254495691116e-05 0.00031400335235749315 -0.00022732906926212467 -2.4644143153383858e-05 -0.00022732906926212467 2.4016166195701364e-05" free_energy=-82.94078627 pbc="T T T" +C 9.13003060 11.24236680 10.33809760 0.33858066 0.39404139 1.58560389 +C 9.59059040 9.84121600 10.04052640 -1.15084320 -1.38656801 1.63967913 +C 8.84594760 11.46860480 11.83905620 -0.20596984 -1.43734563 0.48278628 +H 11.47205680 8.46993080 9.04781500 0.56628908 -0.61349810 0.10575740 +H 12.57344320 7.26237620 9.13894800 -0.42489293 0.47688677 -0.03325599 +H 9.93515520 11.92839800 10.11963760 0.62440907 0.52412277 -0.53050827 +H 8.26387640 11.56698440 9.76470880 -0.31799575 -0.13075576 -0.38968025 +H 8.71502540 9.15861640 10.23621740 0.49197307 0.23940913 0.09035774 +H 10.38001400 9.48574480 10.79282520 -0.60749797 0.58383225 -0.90424832 +H 7.96209760 10.85750280 12.18898380 0.62645965 0.44101220 -0.22623273 +H 9.70701500 11.20752200 12.51473920 -0.41293141 -0.03734921 -0.63895773 +H 8.63680460 12.50018280 12.04280060 -0.34189615 0.89753938 0.09927979 +H 10.61893440 10.38011060 8.34784660 -1.39310266 -1.65415547 0.33349006 +H 9.26443380 9.43346940 8.10115060 -3.45039379 -0.49693909 -2.93091664 +N 9.97629180 9.57259960 8.69384780 5.89500732 2.09576059 1.47619341 +O 12.31541920 8.13696760 9.49699040 -0.23719513 0.10400679 -0.15934778 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=1.0 energy=-82.93442266 stress="0.000422438382393852 1.0445802156096473e-05 0.00015394397646174916 1.0445802156096473e-05 0.00042530684891641635 -9.904789393366737e-05 0.00015394397646174916 -9.904789393366737e-05 0.000357674629975477" free_energy=-82.93442266 pbc="T T T" +C 9.78225580 10.19055460 10.65790320 0.73535373 0.80256839 0.17251190 +C 8.87073360 10.96242420 9.66109800 0.04197373 -1.57283860 1.45350721 +C 11.24687700 10.72986120 10.67642320 0.22734990 -1.00187536 0.33381353 +H 11.37446620 7.80218780 9.59776880 0.35051604 -0.02441212 -0.16346365 +H 12.86459380 7.37027820 9.44463540 -0.26430280 0.11326419 -0.06133121 +H 9.39628280 10.33308340 11.67514380 -0.30881900 -0.16219000 0.17166081 +H 9.77177840 9.09122920 10.45468240 -0.05401737 0.46210363 -0.04551713 +H 9.30671140 10.83370260 8.70685780 0.44334797 -0.06294888 -1.59113128 +H 8.90981200 12.01027560 9.89848880 -0.13411887 0.84948141 0.19928073 +H 11.69346200 10.62061680 9.68136860 0.21318494 -0.25001203 -0.08295958 +H 11.34727160 11.79874740 10.90363220 -0.35934061 0.08731185 0.26907598 +H 11.88391080 10.15424900 11.43066940 -0.61008903 0.60918602 -0.84807017 +H 7.10687380 10.60162100 10.63898600 0.40754825 -0.42264859 -1.69309251 +H 7.47383880 9.47781700 9.41652000 -0.08279218 0.36782883 0.22031302 +N 7.48323820 10.48808780 9.63737540 -0.52822904 0.30101310 1.45842976 +O 12.11825820 7.77555800 8.95968240 -0.07756565 -0.09583182 0.20697259 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=1.0 energy=-82.65997657 stress="-0.0002026020700750947 0.0003932499524836407 0.00011562356334191243 0.0003932499524836407 0.000341706440408945 -0.00017535134788055948 0.00011562356334191243 -0.00017535134788055948 0.00016136421331058284" free_energy=-82.65997657 pbc="T T T" +C 9.26965820 9.77109000 10.26769800 -2.27811784 1.48052066 -1.76648173 +C 9.33108180 11.32855660 10.17472360 1.05655377 -1.61261476 -1.71853939 +C 8.33549000 9.21050560 9.16226980 0.37640259 -1.22147300 0.75044759 +H 11.58052720 7.50550320 9.40977340 2.38387896 1.99227507 0.04030359 +H 13.13549120 7.59465740 9.42472280 1.91875433 -1.42842628 -0.00072932 +H 10.24897080 9.42844540 10.10817060 1.63253014 -0.82530284 0.04774025 +H 8.84640500 9.44649500 11.20046760 0.06896005 -0.10966115 1.00798037 +H 8.36116520 11.74096500 10.24625080 -1.53740229 0.59025083 0.33667664 +H 9.65403100 11.60975780 9.10687440 -0.12167348 -0.33237870 1.15141028 +H 7.30045620 9.56765300 9.22136040 -0.07731748 0.02035227 0.23469670 +H 8.68686580 9.43405820 8.17198860 0.39917569 0.37444398 -0.79742045 +H 8.33762000 8.08664400 9.21638300 -0.26702448 0.62425470 0.01009708 +H 11.15366060 11.63417060 11.05624220 0.75267420 -0.23235600 -0.62121648 +H 9.98381680 11.69044720 12.08840880 -0.54507240 0.09039542 -0.06388741 +N 10.19555720 11.93469420 11.11575620 0.54733273 1.14557279 1.44545955 +O 12.40296140 8.17218880 9.42461780 -4.30965451 -0.55585297 -0.05653728 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=1.0 energy=-82.80552277 stress="0.0003516981977421699 -5.236056930983773e-05 -9.470889041199022e-05 -5.236056930983773e-05 0.00012044749467361596 -4.132581835262291e-05 -9.470889041199022e-05 -4.132581835262291e-05 0.0004266278768059278" free_energy=-82.80552277 pbc="T T T" +C 9.68619120 10.40373460 9.59510900 -0.19345253 0.16920869 -0.42817916 +C 8.81922240 10.85035520 10.75440860 -0.62958634 0.97491165 0.11211934 +C 11.06945920 10.06493060 10.05933800 2.31645128 -1.35066889 -0.86997364 +H 11.88279060 7.65483460 9.38589520 0.45781032 -0.30956574 -0.07207099 +H 13.25173440 6.83711060 9.46075660 -1.31133738 0.32942445 -0.62473500 +H 9.20193240 9.54465380 9.07477920 0.22452657 0.30098524 0.08866958 +H 9.74415340 11.25833040 8.87319660 -0.13038331 -0.46949911 0.17682642 +H 9.35055380 11.68341580 11.28675120 -0.41046451 -0.19887435 -0.31275299 +H 8.67444440 10.10844660 11.54002960 0.17767090 -0.61745428 0.04993152 +H 11.61358320 10.92107980 10.52022860 -0.36919241 -0.27479004 -0.04306371 +H 11.06691340 9.21316680 10.80569080 0.00690208 0.67799055 -0.45728417 +H 11.77974140 9.72761040 9.17190500 -1.26028641 0.53708739 1.41301725 +H 6.94606660 10.62978020 9.93483120 -1.77888850 -2.54118963 -1.56107546 +H 7.52657000 12.11018780 9.78492680 -0.04442976 0.84852928 -0.69832950 +N 7.47398600 11.29939660 10.36104540 2.07280435 1.96296608 2.53384363 +O 12.40255380 6.95111540 8.93585020 0.87185566 -0.03906128 0.69305687 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=1.0 energy=-82.80093944 stress="0.00032250995507723243 9.896578063960725e-05 -0.0001515001947031282 9.896578063960725e-05 0.00019649225679176758 0.000200582373895541 -0.0001515001947031282 0.000200582373895541 0.0005235397952450262" free_energy=-82.80093944 pbc="T T T" +C 9.76378800 10.30566860 9.61326260 1.00768606 -0.12974926 2.30457215 +C 8.83894080 10.92232380 10.71693360 0.70638683 -0.67942732 -0.02221652 +C 10.97279360 11.19522960 9.27153700 -0.21690619 -0.89025187 -2.25367431 +H 11.66498520 7.63962880 9.40120780 -0.24871961 -0.27761964 0.02877008 +H 13.15277240 7.29061100 9.45941860 1.79159600 -2.40995447 0.33972822 +H 10.16263360 9.34452200 10.02784160 -0.17263374 0.29825439 -0.04937379 +H 9.15704520 10.00470780 8.79381620 -0.61113922 -0.01485255 -1.29249899 +H 8.44320360 11.86726700 10.31657420 -0.08954678 0.14116441 0.19293297 +H 9.46713100 11.15472300 11.62709340 -0.52391509 -0.08524728 -0.62567400 +H 10.57785660 12.13675440 8.81017860 0.49758208 -0.35123208 0.15244421 +H 11.54420540 11.44707800 10.16657040 0.25687897 -0.06153004 0.05578308 +H 11.63577880 10.61887360 8.46915220 -0.98506269 1.30606677 1.61587415 +H 7.96008900 9.19410560 11.51637620 0.49210322 -0.70078374 0.27483501 +H 7.09752040 9.88139960 10.29152260 0.50312297 0.12968701 0.75057477 +N 7.70346380 10.07890220 11.12178820 -0.87105831 1.03740662 -1.10356963 +O 12.56179440 7.98907980 9.35931460 -1.53637450 2.68806904 -0.36850741 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=1.0 energy=-82.81712527 stress="0.00038263582306792825 -5.172763035240016e-05 3.774445914071848e-05 -5.172763035240016e-05 0.00036869559343903266 -0.00014584415161627106 3.774445914071848e-05 -0.00014584415161627106 0.00040798279759794135" free_energy=-82.81712527 pbc="T T T" +C 9.60718180 11.23608060 9.76570820 1.54587400 -1.88407221 -1.57565900 +C 9.04811960 9.96130320 10.45100080 1.23831998 0.99424282 1.27773774 +C 11.18247680 11.17494020 9.71995560 -1.34913393 1.85653542 -2.51256019 +H 11.38510260 7.57639780 9.81251500 0.34605322 -0.15347162 -0.02153631 +H 12.86836240 7.06481580 9.52723720 -0.96638719 0.80190794 -0.03991436 +H 9.23018740 11.24527080 8.68431320 0.23012349 0.23567170 1.13899563 +H 9.30445180 12.11746500 10.28210080 -0.56589129 0.93523225 0.49489329 +H 9.49290980 9.92394940 11.51292820 -0.19841091 -0.16993908 -1.21037305 +H 9.40620840 9.05306580 9.89991720 -0.41239002 0.39015166 0.29598629 +H 11.61901500 11.22372520 10.67176240 0.69404543 -0.30115338 1.70419274 +H 11.50995620 10.32245580 9.13050000 0.24435716 -0.43151229 0.12885132 +H 11.58496220 12.09595800 9.16535060 -0.47890234 -0.92400761 0.53029040 +H 7.11825340 10.03470800 9.75107400 0.28871028 -0.22038229 0.22682274 +H 7.27992300 10.75230700 11.16585240 0.11295683 0.74929845 0.71989888 +N 7.63087600 9.97028580 10.64781440 -1.34540314 -1.21134757 -1.21787179 +O 12.23493880 7.82588460 9.39835660 0.61607843 -0.66715417 0.06024566 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=1.0 energy=-82.61759687 stress="-0.00030585145460137775 -0.0001521256376081056 0.00010841133726771707 -0.0001521256376081056 -0.0005883008700559863 -1.3886739895686788e-05 0.00010841133726771707 -1.3886739895686788e-05 0.00017428237085407856" free_energy=-82.61759687 pbc="T T T" +C 8.73221980 10.08171080 9.78982180 -1.31993341 -0.68990274 1.79488619 +C 9.70253160 11.09465400 10.25322380 0.36650448 1.34192402 1.82666723 +C 9.19117180 9.23116740 8.70443320 1.97798594 0.13132864 -2.30318237 +H 12.44861980 7.01980800 10.17464820 -1.20300604 -5.06706261 0.73839766 +H 13.52369680 7.90460020 9.59679380 1.77413887 -0.19318621 -0.91668390 +H 8.50899900 9.42246700 10.64281500 -0.06905925 -0.11704579 0.33866923 +H 7.75980280 10.50265260 9.56172020 -0.50140955 0.61516637 -0.24225236 +H 9.93805520 11.75553740 9.42717380 0.23048205 0.61409691 -0.31888218 +H 10.64705840 10.63110340 10.56854120 0.09823249 -0.16385941 -0.11371907 +H 9.42520420 9.83997620 7.78669260 -0.27161027 -0.29559581 0.34397986 +H 10.16169660 8.76785100 8.93527860 0.03885093 -0.21425018 0.16290119 +H 8.51372640 8.45917500 8.40126100 -0.69887487 -0.64349472 -0.14985237 +H 9.05898160 11.34255920 12.26291420 0.09603728 0.41535952 -0.71183408 +H 8.40401360 12.39179780 11.17148740 -0.83760104 0.43675945 0.02190283 +N 9.27026320 11.96398620 11.44855300 0.92940608 -1.43985191 -0.64185355 +O 12.69717000 7.86267540 10.02769240 -0.61014370 5.26961448 0.17085571 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=1.0 energy=-82.87821852 stress="0.0005952740213646238 -0.00018884898585582957 -0.00011398069203432483 -0.00018884898585582957 0.0005347455697937994 0.00022818003037483844 -0.00011398069203432483 0.00022818003037483844 0.00032417497125919865" free_energy=-82.87821852 pbc="T T T" +C 9.88120780 11.08094020 9.99255740 -1.53746627 1.98330659 -0.35872613 +C 8.90826380 9.95691260 10.31349540 -1.17264105 0.51222649 -0.18293752 +C 9.82604920 11.45637700 8.47452380 0.32649267 -0.54366281 1.16081216 +H 11.20516500 7.80929960 9.61054780 1.09592069 0.78172436 0.03238278 +H 12.78064840 7.84982020 9.50184800 -0.82770917 0.53206060 0.14358468 +H 9.56685000 12.02578380 10.60605860 0.65112746 -1.32762409 -0.72185591 +H 10.88831800 10.79427080 10.24968540 0.64732677 -0.15930992 0.31608786 +H 9.12915820 9.12769080 9.64419160 -0.08195583 -0.42064258 -0.44029737 +H 7.82718960 10.26995400 10.13162860 1.02571720 -0.18673252 -0.20699371 +H 10.15108360 10.59841660 7.86342700 -0.21261866 0.14684878 -0.07960196 +H 8.85212940 11.82957820 8.19881320 -0.84625334 -0.24959107 -0.25776168 +H 10.46130820 12.29780260 8.26975420 0.86711094 0.51509547 -0.14365742 +H 8.65753640 10.22824120 12.33410100 0.38932578 -1.33427684 -1.00727962 +H 9.94390060 9.23670780 11.90512400 -1.46742198 0.13491341 -0.17177948 +N 8.91555020 9.42482400 11.66110140 1.43391882 0.94505443 2.09288635 +O 11.98937620 8.43623740 9.64478540 -0.29087406 -1.32939029 -0.17486304 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=1.0 energy=-82.73501311 stress="-2.9207709931901166e-05 -9.323894635624432e-05 0.00015877242664605982 -9.323894635624432e-05 0.00012070174254785882 0.00015800210583125242 0.00015877242664605982 0.00015800210583125242 -3.975044896623173e-05" free_energy=-82.73501311 pbc="T T T" +C 8.90018720 10.05852580 10.49938560 -1.33896638 -2.50370380 -0.53930190 +C 9.85202080 10.96993040 9.84548200 -0.01473791 2.79609752 -0.72643928 +C 7.42676120 10.11606640 9.95763780 2.83868582 0.93189131 -2.22077199 +H 11.29695140 7.61086740 9.57762460 0.20970486 0.35164016 -0.15479328 +H 12.78363200 7.60955940 9.47259900 3.12634330 -2.14437965 0.67296599 +H 9.26242900 8.96943840 10.44804940 -0.26943196 1.00065776 -0.15310431 +H 8.89456360 10.24984880 11.55070560 -0.12957515 0.34638190 1.20718904 +H 9.38532880 12.03699740 9.86031020 0.50629438 -1.17123570 0.14108021 +H 9.92355760 10.80006740 8.76267920 0.17127171 -0.34247787 -0.11548626 +H 7.03579140 11.10687940 10.05813360 -0.41091215 0.98888170 0.30289873 +H 7.40252640 9.92509700 8.83797140 0.06401806 -0.09207027 0.96993629 +H 6.81778460 9.44566860 10.44515160 -1.58647168 -1.75493738 1.18402981 +H 11.73603780 10.21658620 10.17925380 -0.36667068 0.65129448 0.54424489 +H 11.15669260 11.27252020 11.37750220 0.12538998 0.03114808 1.47455342 +N 11.18900880 11.07598240 10.40936840 0.41298591 -0.90405801 -2.08593685 +O 12.06927840 8.14748220 9.29681900 -3.33792811 1.81486977 -0.50106449 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2,4-trimethylbenzene perturbation=1.0 energy=-181.35280653 stress="1.267557504980914e-05 -0.00019453037571124694 0.0002222318971439082 -0.00019453037571124694 0.0007047205441284142 0.00010363725062789283 0.0002222318971439082 0.00010363725062789283 0.00014597889955678974" free_energy=-181.35280653 pbc="T T T" +C 9.28188540 10.14120500 6.91838940 -0.12513154 -3.05302066 -0.55171753 +C 8.56305340 9.57090720 8.12351700 0.98895112 -1.77639286 -0.20557386 +C 10.79277260 9.54276980 11.08106060 -0.91229176 3.73307395 0.50092552 +C 10.48769100 10.98641980 11.18208420 3.29089924 -1.16607343 -1.50593861 +C 8.52245600 9.14782740 11.98566680 -0.07283116 0.86941679 0.36303814 +C 9.80489060 8.74022520 11.53320220 -1.64406325 -3.50458955 0.19393898 +C 9.27497540 11.37656060 11.65233860 0.21772738 3.40247194 -0.43622711 +C 8.28235740 10.54286280 12.04500640 0.46144447 -2.87844199 -0.08150791 +C 12.05858940 9.05090680 10.57818800 1.11057616 -1.93781656 0.46025136 +C 11.59653000 12.00223180 10.69589300 -0.37893752 -1.44422671 1.51850686 +C 7.46107600 8.17953100 12.48050260 -0.53912825 -0.02323602 -3.09457313 +H 8.97032660 11.08294540 6.59991860 -0.38295024 1.99404775 -0.17827948 +H 9.16320300 9.45924060 6.05353360 -0.17980852 -0.00628303 0.13296844 +H 8.94500440 8.53481380 8.40204660 -0.27152426 0.98072702 -0.52694050 +H 8.71554180 10.15895260 8.99214620 -0.01845626 0.94475411 1.03946047 +H 7.52647640 9.46769840 7.88471920 -1.01841232 0.03748279 -0.07015761 +H 9.99602620 7.60198440 11.43472240 -0.35774121 1.47871539 0.30117534 +H 9.09720980 12.48994900 11.64136900 0.01384637 -0.86688023 0.18885368 +H 7.36654200 10.90677060 12.39733480 -1.50598237 0.58110047 0.52558154 +H 12.09578080 7.91741540 10.64817560 -0.05018708 0.96575844 -0.21323125 +H 12.26840100 9.33330480 9.56169320 0.11995452 0.23125574 -0.80969643 +H 12.89990540 9.40040900 11.18723560 0.19929898 0.20328026 0.08800340 +H 12.51989900 11.88107660 11.33528720 -0.58896570 -0.04531470 -0.46331181 +H 11.89240640 11.81901220 9.66196960 -0.04025260 0.00627691 -0.24955141 +H 11.28193040 13.02772040 10.83863580 -0.32054235 0.48431839 -0.11616504 +H 7.41572880 7.28950020 11.75519420 -0.04248936 0.88336255 0.82804371 +H 7.73569740 7.78544080 13.41439940 0.14346685 -0.57657685 1.71128291 +H 6.43429640 8.65329660 12.46862220 0.92287435 -0.40381563 0.29057628 +N 10.71767600 10.13389820 7.13636040 3.15604738 2.06353967 1.14548361 +O 11.26859040 11.25214240 7.38059220 -1.08672899 -0.30140333 -0.38930268 +O 11.41712700 9.11284900 7.17355180 -1.08866206 -0.87551063 -0.39591586 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2,4-trimethylbenzene perturbation=1.0 energy=-181.163607 stress="-4.2573683272160755e-05 0.0006139448842468093 4.895384128176638e-05 0.0006139448842468093 0.0012350554141852075 -0.00014329870191549858 4.895384128176638e-05 -0.00014329870191549858 0.0006593231459541218" free_energy=-181.163607 pbc="T T T" +C 9.46377040 9.92408780 6.89554780 -0.87956616 -1.59581374 -1.03473543 +C 8.58002240 9.38205060 8.03508140 1.27113576 -3.79778106 -2.55552890 +C 9.11682820 10.77758840 11.46162820 -1.15139093 -0.17573524 1.91197122 +C 10.36829940 11.00204420 10.89824840 -2.04915073 3.81078639 -1.05126923 +C 9.75796660 8.49685660 12.11501620 0.29839341 0.24227971 -0.16454497 +C 8.84375760 9.53858920 12.14104920 -1.43371455 1.49666150 -0.86681264 +C 11.21213920 9.99656520 10.88744380 3.24201365 -3.94862848 0.47596558 +C 10.99140520 8.74447180 11.50381960 -1.01707797 0.22107531 -0.23205467 +C 8.11178880 11.89978980 11.51979320 -0.87485448 0.65162836 0.28470140 +C 10.68694500 12.38916020 10.23388300 -0.08976000 -0.99460988 2.12536072 +C 9.41951400 7.17439540 12.69149620 -2.46265168 0.67817287 0.91378691 +H 9.12604500 10.90901160 6.57696440 0.53392896 0.42060903 0.10978371 +H 9.35791940 9.24114480 5.97913240 0.28314458 0.66834681 1.02579297 +H 8.94217940 8.27760860 8.23333580 -0.76203335 1.82205900 -0.14852938 +H 8.73456360 9.91618880 8.88441200 0.24585455 1.74086498 2.81902940 +H 7.52768660 9.33924020 7.74307540 -0.05721296 0.14403180 -0.09232485 +H 7.79860860 9.39025420 12.57332060 1.27031034 0.17895859 -0.35654657 +H 12.17544380 10.06784380 10.43082540 0.81165209 0.40404486 -0.54438526 +H 11.66512780 7.89372480 11.43391660 0.48955968 0.20365853 -0.12939526 +H 7.18746940 11.56421700 12.02235680 0.11570473 -0.06081066 0.06139659 +H 8.40189240 12.86365340 12.06691180 0.13655715 -1.13870573 -0.63189639 +H 7.75932360 12.20793280 10.51170900 0.32339529 0.03377000 0.12948640 +H 9.99839600 12.59517800 9.43323080 -0.69664497 0.41252837 -0.31087990 +H 10.68769340 13.18632020 11.04680160 -0.19274471 -0.59816497 -1.00260015 +H 11.65932740 12.35594060 9.78249160 0.87231521 -0.03100962 -0.23792302 +H 8.82387160 7.32811820 13.65158620 0.44445172 -0.20796170 -0.87337297 +H 8.75984640 6.57423940 12.02308960 0.43333043 0.10415070 0.18748405 +H 10.28271520 6.65807140 12.97518780 1.53698090 -1.26225337 0.27490609 +N 10.94397340 9.91498900 7.23540380 0.32575891 2.96810177 -0.24701432 +O 11.49560640 11.09918320 7.15772120 -0.81229858 -2.94988343 0.30797876 +O 11.49297780 8.85873560 7.55473280 -0.15538632 0.55962932 -0.14782992 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2,4-trimethylbenzene perturbation=1.0 energy=-181.21741883 stress="0.00036351527817775033 1.4623843398926223e-05 -7.741859317486803e-05 1.4623843398926223e-05 0.0002570170945288082 -9.723315018928032e-05 -7.741859317486803e-05 -9.723315018928032e-05 0.0005540008251754412" free_energy=-181.21741883 pbc="T T T" +C 9.77530320 10.11923360 6.94770080 1.78103007 -3.97816296 -0.30559038 +C 8.64380620 9.32547780 7.61820520 0.67881973 -0.63109443 -1.42087598 +C 10.72822280 9.93794820 11.61367480 -1.16398445 1.89617184 -0.30727748 +C 10.05388900 11.21175680 11.33382540 1.08761576 -1.81893300 0.49534690 +C 8.56519660 8.80239920 11.52893460 0.30961156 -0.83418586 -0.93108512 +C 9.94162300 8.78277840 11.65545720 1.85248989 -0.30110641 1.01847628 +C 8.66775580 11.19330760 11.15580540 2.34214876 -0.22037977 -0.13502420 +C 8.00144560 10.00919460 11.16695260 -3.23955481 -0.85318777 0.59392172 +C 12.20549420 9.93083000 11.82937880 0.25555358 -2.97652473 -2.16523487 +C 10.83698340 12.47733980 11.28928960 3.02530056 -2.25397128 0.11502232 +C 7.77795860 7.52064900 11.59817700 0.93707338 0.30038832 0.39421493 +H 9.54801360 11.03388460 6.56538420 -1.05215988 2.85973481 -1.03178664 +H 10.24496280 9.48185240 6.08577420 -0.68703226 0.94554591 1.29257418 +H 9.05040200 8.35835820 7.99327580 -0.22286531 0.50430255 -0.08533260 +H 8.25919320 9.91022940 8.43041520 -0.67599742 0.24393182 0.60440858 +H 7.89291260 9.09622180 6.80446540 0.37545377 0.31122394 0.89725322 +H 10.52049760 7.86777280 11.92982920 -0.66395473 0.23326520 -0.29240765 +H 8.25106480 12.12365060 10.93331220 -1.26074223 1.46844827 -0.38079162 +H 6.88181640 9.97279360 11.06177320 0.78773144 0.33536029 -0.14372728 +H 12.57715920 8.87278140 12.09138100 -0.49356701 1.18059415 -0.36794401 +H 12.71698900 10.20345460 10.86493420 -0.20074345 -0.11032160 0.56391454 +H 12.57481240 10.55126980 12.57366940 0.52702919 1.61164105 1.67787523 +H 11.42164640 12.60816480 12.21895080 -0.20144886 0.03570198 0.13377517 +H 11.67193520 12.47876200 10.51145660 -1.05517634 -0.07759952 0.41592787 +H 10.23201680 13.28727160 11.17656820 -1.80205521 2.63492989 -0.52516052 +H 8.39963940 6.65810500 11.36374720 0.21227475 -0.22121574 -0.32976076 +H 7.45184560 7.33657260 12.60719380 -0.41261815 -0.04638143 0.88537525 +H 6.91131080 7.52710040 10.97756840 -0.87007507 0.03509614 -0.72994189 +N 10.93696420 10.35965680 7.86798660 1.94156016 -2.57107569 2.04814533 +O 11.32371400 11.50922300 8.12793960 -0.49437136 -0.50499008 -0.45692256 +O 11.50081180 9.28281960 8.39133360 -1.61734604 2.80279411 -1.52736796 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2,4-trimethylbenzene perturbation=1.0 energy=-181.32875538 stress="0.00042104982761710766 -0.0004260242292508179 0.00021212308654853642 -0.0004260242292508179 0.0004359597193792731 9.484174717524376e-05 0.00021212308654853642 9.484174717524376e-05 0.00042862612091861576" free_energy=-181.32875538 pbc="T T T" +C 9.36553360 9.95793260 6.73310420 -1.85411751 -2.29769119 0.02117838 +C 8.43157260 9.39497260 7.86235760 -0.52087886 1.34908578 -0.05236671 +C 10.20742880 10.88947460 11.13757220 -0.49226699 1.94441684 -1.09915527 +C 9.13035220 10.98671840 12.00182540 -0.33383068 -1.17070387 2.18289767 +C 10.31222420 8.48356420 11.29635500 -1.78901738 -1.89358962 1.32409788 +C 10.72462960 9.65445640 10.76575500 1.77932539 0.95051585 -1.48710606 +C 8.68036440 9.74728180 12.63055040 0.84483200 1.39420761 -1.69963548 +C 9.21496240 8.52562500 12.26027300 2.18588809 1.73402504 -1.83087302 +C 10.67962640 12.18881120 10.45226880 -0.14983417 -0.11000104 1.87908892 +C 8.56373520 12.33452240 12.49041980 0.32411019 -1.16134352 -2.10594176 +C 10.91175580 7.13792480 10.85736220 -0.66736536 1.06112282 3.23315856 +H 9.13807300 10.97107980 6.49791840 -0.19765521 1.00669144 -0.25742450 +H 9.20247620 9.28531760 5.84708600 0.42340236 0.58140951 0.42784575 +H 8.64547800 8.35458520 8.11538200 0.26416440 -0.01465582 0.03153881 +H 8.48965140 10.05886200 8.77459760 0.04167805 -0.70464457 -0.61279053 +H 7.36701940 9.44463260 7.49223320 0.80483092 0.01045739 0.18116193 +H 11.53136480 9.63768080 9.97971040 -0.58214175 0.02708436 0.65190780 +H 7.85858080 9.82961640 13.29898020 -0.79090303 -0.12872919 0.82803390 +H 8.89546200 7.61623900 12.64278100 -0.84058852 -1.74213365 0.95430402 +H 11.45364920 11.95404160 9.76756560 0.90708172 -0.15496627 -1.05235297 +H 9.86960760 12.73844140 9.94391220 0.06033447 -0.11974916 0.08809315 +H 11.13902380 12.87814280 11.22743400 -0.47333363 -0.41634141 -0.62984501 +H 9.34789380 12.98904000 12.86914880 0.07926661 0.18547545 0.21569521 +H 8.08031860 12.81854120 11.60753980 0.18006177 0.13153734 0.46599266 +H 7.80042160 12.11494860 13.20135000 -0.67747817 0.13680861 0.92329549 +H 11.03961980 7.10982540 9.83661380 0.28561832 -0.16634064 -2.65600017 +H 11.90475980 7.04506340 11.34061220 -0.22665801 -0.29867437 -0.08955026 +H 10.22226340 6.35175780 11.20620080 0.37621131 -0.18509312 -0.15070010 +N 10.76037360 9.89556260 7.11903440 0.73718430 -5.73435530 0.89584798 +O 11.39075120 10.88961020 7.23924680 1.81563217 3.49651751 0.20062943 +O 11.26774460 8.70800520 7.38928100 -1.51355280 2.28965719 -0.78102569 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2,4-trimethylbenzene perturbation=1.0 energy=-181.39520127 stress="0.0006545802793429452 3.5875139640534695e-05 0.00014276145777597905 3.5875139640534695e-05 0.0010371883901103547 6.379897114524167e-05 0.00014276145777597905 6.379897114524167e-05 0.0008549877224622151" free_energy=-181.39520127 pbc="T T T" +C 9.53673800 10.57432100 6.27721740 1.62284697 -1.26341752 -2.02020605 +C 8.32101620 9.86795820 6.79584960 -1.15385755 -1.49501832 -0.48673655 +C 10.40056900 10.16689180 12.62883640 -0.95301241 0.04279309 0.15824873 +C 9.07250680 10.65325020 12.25640260 2.58375900 -0.41272010 0.92475524 +C 10.24623680 8.55459760 10.73099860 0.69910374 0.18505274 1.53422456 +C 10.94455040 9.10368360 11.89448320 -2.26168014 0.63511807 -1.41683646 +C 8.45029280 10.10111700 11.17545720 -0.39273000 -0.57617635 -0.41890297 +C 8.96978480 9.06140460 10.42179460 2.93867637 0.37135271 2.01514646 +C 11.14576760 10.75178200 13.86077420 -1.26957579 -0.18531673 -1.96015016 +C 8.45767920 11.72474760 13.03020640 -1.31678812 2.35822772 2.07567222 +C 10.89546260 7.41388440 9.96837340 0.31118388 0.16124154 1.24647003 +H 9.38828640 11.61147660 5.97003400 -0.18298643 0.13216523 0.14676664 +H 10.01948400 9.98883620 5.39318180 -0.94351267 0.86583959 1.09548612 +H 8.51735300 8.78085840 7.08443880 0.07399179 1.18181886 -0.29207922 +H 7.89266700 10.36969720 7.67308320 -0.09609165 0.08956999 -0.08815003 +H 7.54656940 9.79815300 5.95196640 0.79812463 0.29826793 1.03964226 +H 11.88774300 8.73117500 12.20313120 1.10431734 -0.58105564 0.08788364 +H 7.46922080 10.42638400 10.92470640 -1.02029611 0.54548618 -0.22909776 +H 8.47955780 8.67149860 9.61481960 -1.52794683 -1.00882341 -2.17177103 +H 12.04937040 10.17431340 13.95840680 0.77931727 0.08741588 0.32649990 +H 11.28740500 11.83222040 13.68328500 0.40892593 -0.16469736 0.17176584 +H 10.52862340 10.65369960 14.74424280 -0.25795812 -0.10505783 0.55726001 +H 8.29466320 11.50986660 14.16134880 0.34474259 -0.06400505 -1.45274797 +H 9.02796740 12.72777140 13.07020580 -0.40165136 -1.24868511 -0.28942745 +H 7.42685460 11.99851340 12.66153300 0.74080532 -0.26595597 0.11213160 +H 11.99445380 7.55801920 9.96462080 -0.29700733 0.03008964 -0.40701904 +H 10.75440100 6.43055960 10.46701800 -0.19516771 0.25549482 -0.01187546 +H 10.47967920 7.34135640 8.98084000 -0.01475253 -0.07196588 -0.85791600 +N 10.65297640 10.56781340 7.27215860 0.03751731 0.86070943 1.96599292 +O 10.70519240 11.56826900 8.05637940 0.13346000 -1.27243607 -1.14056214 +O 11.36955280 9.55208420 7.35873660 -0.29175739 0.61468794 -0.21446789 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2,4-trimethylbenzene perturbation=1.0 energy=-181.4039401 stress="0.0005827738701703068 -0.00015174498044953622 -7.547277773883741e-05 -0.00015174498044953622 -2.2509378511585384e-07 -0.00019421853119079045 -7.547277773883741e-05 -0.00019421853119079045 5.9365277688615746e-05" free_energy=-181.4039401 pbc="T T T" +C 9.19601540 10.14347520 5.76047300 -0.88873700 -0.51321571 1.03099040 +C 8.09717700 9.55043920 6.68870060 -0.88769866 1.38335135 0.41146935 +C 10.30009460 8.95804500 12.44054720 0.36592332 1.05268425 -0.42096377 +C 10.21074520 9.07658280 11.03989860 0.11968417 -1.87395622 -0.52023657 +C 9.57260460 11.33843780 12.59625660 0.73899905 -1.28283364 0.80526345 +C 10.00954660 10.10573460 13.18647900 -0.30526817 0.38430817 -1.19124111 +C 9.73628080 10.23323340 10.49399680 -0.35987910 1.76247145 -2.11680377 +C 9.41919560 11.39411140 11.22304680 0.49004151 -1.34807407 0.32131007 +C 10.80500380 7.71562100 13.06637620 -0.66039385 0.16549561 0.60132498 +C 10.53935180 7.88699380 10.10997820 -0.65794017 0.10344474 1.73675742 +C 9.34320660 12.51849140 13.45633280 0.11877956 0.64796708 1.18416224 +H 8.92421020 11.12053560 5.37481140 -0.23551183 0.28472712 -0.16141692 +H 9.45723660 9.47018860 4.96458160 0.27576712 -0.49104336 -0.48688182 +H 8.37804340 8.59811920 7.17681600 0.16292728 0.35820674 -0.19277665 +H 7.85848460 10.35671600 7.49817200 0.27919007 -1.37819601 -1.07412500 +H 7.13960660 9.37285380 6.11106620 0.87607215 0.22253626 0.38996710 +H 10.15543800 10.02986740 14.24084840 -0.01674067 0.19254671 1.00994214 +H 9.67942680 10.31026420 9.36994220 0.00941536 -0.16138790 0.98515616 +H 9.12878080 12.31236900 10.75828740 -0.28724908 0.55931108 -0.50907327 +H 10.87146840 7.82403840 14.14558120 -0.07754984 -0.07724453 0.43150527 +H 10.16948440 6.87791500 12.82464880 -0.68253137 -0.60253588 0.03511561 +H 11.75707440 7.38489340 12.72631100 1.32134904 -0.01590028 -0.56512685 +H 11.56382360 7.52609820 10.24299120 0.13164971 -0.11111728 0.08072222 +H 9.83094120 7.05145260 10.31671820 0.37988418 0.12514044 0.05739327 +H 10.39952460 8.14371020 9.08974320 -0.02465329 0.46486612 -1.21774625 +H 8.99763840 12.21172300 14.46779100 0.26838295 0.07646264 -0.21015534 +H 10.23750820 13.19735840 13.60722960 -0.63163971 -0.60127809 -0.26926009 +H 8.52216160 13.10433160 13.05520700 -0.21523411 0.53287156 -0.23423737 +N 10.41829860 10.38084220 6.58488980 0.59844172 -7.65148100 -1.04255607 +O 10.68837100 11.45749200 6.91271520 1.33391452 5.88076149 1.81259047 +O 11.11477180 9.31259340 6.89771540 -1.53939487 1.91111115 -0.68106927 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=1.0 energy=-109.092773 stress="0.0005219323320187097 0.0001058836384188986 3.493254069083468e-05 0.0001058836384188986 0.0003014751018890913 -7.480524833782421e-05 3.493254069083468e-05 -7.480524833782421e-05 0.0006460882443055058" free_energy=-109.092773 pbc="T T T" +C 7.90647880 9.40141820 7.79290640 -0.95395071 1.36940313 2.15058765 +C 7.33469920 9.00418980 9.17420080 0.67677580 -0.31806984 -0.61106255 +C 11.10125520 10.21722380 11.03675520 1.12348003 1.75987198 -1.75603473 +C 12.28275520 10.25834600 12.02503480 -0.71676721 -0.62519214 0.41391773 +H 7.34753360 10.30227240 7.47569280 0.43704003 -0.31029562 -0.33000604 +H 7.86416720 8.59659800 7.11918760 0.01600596 -1.16329199 -1.15852016 +H 7.88235040 8.15038420 9.56846760 0.16628297 -0.28124822 0.17603357 +H 7.39021380 9.81065620 9.88810420 0.16529283 0.56826235 0.32468367 +H 6.30368920 8.72041920 9.07385860 -0.80401805 -0.23005840 -0.18456240 +H 11.30226980 9.49384040 10.17763920 -0.24230546 0.30915472 0.96278788 +H 11.04838460 11.24068780 10.51080840 -0.01821958 -1.11567934 0.66265734 +H 13.20970920 10.43444820 11.47888160 0.27897722 0.00721361 -0.11337895 +H 12.33119000 9.23163700 12.51625480 0.17177194 0.71459527 -0.15025848 +H 9.87320840 9.14048140 12.03581700 -0.35359618 0.37088239 -0.01180771 +H 11.13181660 11.25330120 13.21829660 2.21357230 0.40004950 -0.18236546 +N 9.33229740 9.79054640 7.99362680 -1.27605440 1.89934014 -0.83041670 +O 9.55821780 11.00260180 8.08047500 0.01846456 0.74206105 0.25408952 +O 10.18366020 8.94075860 8.01629020 1.58330431 -2.26036824 0.19286778 +O 9.83936380 10.05266880 11.66434060 0.04331016 -0.90235365 0.41039198 +O 12.15110980 11.31004380 13.01842760 -2.52936650 -0.93427672 -0.21960394 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=1.0 energy=-108.57359783 stress="0.0006348219396012299 -0.0003842012434887728 0.0003864958406962669 -0.0003842012434887728 0.0002859073800310943 -0.00029498670986973375 0.0003864958406962669 -0.00029498670986973375 0.00044081191850580775" free_energy=-108.57359783 pbc="T T T" +C 8.04605040 9.44280840 7.91071540 -2.24983863 2.34897642 -3.76085315 +C 7.30105620 9.04448040 9.12869660 1.64369205 -1.54310158 1.72749119 +C 11.99688600 10.57524320 11.32585000 1.54302960 -1.88726328 -0.33493515 +C 10.76379940 9.69754280 11.43500080 1.05420551 -0.74503490 -0.35982432 +H 7.49762480 10.40860760 7.39256040 1.12383595 -2.06425388 1.10367051 +H 8.06130440 8.63864020 7.09421860 0.33378761 0.87952647 1.14347200 +H 7.81952200 8.10758680 9.56219240 -0.69579815 1.12143949 -0.34482021 +H 7.37252080 9.83225680 9.89506520 -0.27556516 -0.06932344 -0.00740086 +H 6.27477540 8.76295980 8.93774460 -0.46957708 0.10575165 -0.24663320 +H 12.32839120 10.60360520 10.28440920 -0.15441636 0.47528385 -0.59401094 +H 12.90626800 10.11729840 11.82087440 -0.90984054 -0.04505798 0.02007682 +H 11.01483060 8.67597780 11.00743740 -0.40634017 0.87775270 0.24127481 +H 9.93165300 10.15123380 10.86220860 -0.06339538 -0.02734268 -0.03398744 +H 11.24984980 12.39452820 11.26704900 1.82977854 -1.65895999 2.35276720 +H 10.54316300 10.35343620 13.23663640 0.14603842 1.05820838 0.42745373 +N 9.43393220 9.93931840 8.16764120 -1.03896111 -4.93376289 -0.30121705 +O 9.63613280 11.07949300 8.40226080 0.80743373 3.95813596 0.66452168 +O 10.24647320 8.99423880 8.21278180 0.83819443 0.20478969 -0.00917150 +O 11.84431420 11.80467760 11.95050600 -2.28961160 3.30783778 -2.01346344 +O 10.44436920 9.51838280 12.78672500 -0.76665166 -1.36360177 0.32558931 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=1.0 energy=-108.79676799 stress="0.00012053359629200752 5.308865383239027e-05 -8.548290383341987e-05 5.308865383239027e-05 -0.0004267874222622036 -0.00011303665753752586 -8.548290383341987e-05 -0.00011303665753752586 0.0005911506744662642" free_energy=-108.79676799 pbc="T T T" +C 7.87065700 9.42796960 7.78027980 1.13826377 0.05999854 3.34076452 +C 7.29923720 8.96449760 9.16938140 1.23077593 0.05677967 -0.72085962 +C 10.99238180 11.03994580 12.73468160 -3.25480116 -2.38510998 -0.01780764 +C 10.75627260 10.82671020 11.22724160 2.18656394 1.37736102 0.99611716 +H 7.43278700 10.29907440 7.42483460 -1.30018919 1.65581574 -0.75949577 +H 7.86084900 8.64058000 7.10340420 0.05506410 -1.56461246 -1.48469037 +H 7.89330940 8.10176960 9.58709340 -0.62865097 0.58495943 -0.47788539 +H 7.30843580 9.78025640 9.89382700 0.15226561 0.25379010 0.11405197 +H 6.26380180 8.72518600 8.99020660 -0.62396075 -0.52398800 0.06895149 +H 10.00737200 11.37862020 13.20240660 0.74290542 -0.38414813 -0.21300672 +H 11.69189560 11.75070300 12.97221240 2.02588367 2.02334644 0.19021694 +H 10.47110160 11.78252500 10.77437300 -0.40014982 0.02727058 -0.11245047 +H 10.06805720 10.05287280 11.02282840 -1.55469378 -1.03209128 -0.08773978 +H 10.76687920 9.16238920 13.38347020 0.42519265 0.36316131 0.00116345 +H 12.38818400 9.81556840 11.13765020 0.83738591 -1.42944365 1.10093073 +N 9.32433420 9.84369540 7.96122360 0.13460246 0.08880538 -0.21491670 +O 9.63830860 11.03160600 7.98768140 -0.81355347 1.24454804 -0.05025113 +O 10.15959660 8.96410060 8.07263400 0.63265716 -1.84875853 0.16646540 +O 11.49960180 9.82288260 13.38108080 -0.73396284 0.14275128 -0.36128853 +O 11.98654560 10.48276860 10.61263720 -0.25159864 1.28956451 -1.47826955 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=1.0 energy=-109.03283317 stress="0.0006043154402768327 -2.97996234498543e-05 0.00010405134355084955 -2.97996234498543e-05 0.00019455325084219332 8.902389920580722e-05 0.00010405134355084955 8.902389920580722e-05 0.000544008855630906" free_energy=-109.03283317 pbc="T T T" +C 8.30089420 9.53515340 7.94897300 -1.18337698 -0.47668220 0.79757930 +C 7.46414080 9.01787780 9.19318620 -2.46059364 2.58610734 -2.99797772 +C 10.71580480 9.75713960 12.54438400 -0.54217678 -2.11881445 -0.76052898 +C 11.58491540 10.84956280 12.16790300 1.89377044 2.83966338 0.47580019 +H 7.79468020 10.46893780 7.57521680 0.69038040 -0.72919533 0.06312177 +H 8.44466420 8.74265500 7.17000240 -0.14361735 0.63475990 0.50922581 +H 7.91581160 8.21587300 9.63828620 1.21738428 -2.20076815 1.39246213 +H 7.30247820 9.87555340 9.88089340 0.14040329 -0.51533027 -0.13375821 +H 6.42634260 8.72071860 8.75879380 1.47176515 0.30941834 0.77226721 +H 10.44892560 9.76006280 13.56835620 -0.27718457 0.43932511 1.74293717 +H 11.20092260 8.76506400 12.40773960 0.06131254 0.32169810 -0.22184066 +H 12.44644420 10.94284620 12.90503860 -0.60113375 -0.31510382 -0.59464572 +H 11.05002260 11.85787280 12.32068440 0.20733747 -0.84932987 -0.28412594 +H 9.04623220 10.50698620 11.76299960 -0.05987198 0.58727494 0.17739840 +H 11.42138620 10.78280400 10.19724260 1.06325868 -0.00461597 0.84185273 +N 9.65703900 9.89150060 8.46254260 -0.06410926 0.45790804 -1.21310448 +O 9.77777540 10.98586340 9.01956200 -0.10031653 0.75036950 0.76439081 +O 10.59387620 9.14008200 8.22062480 0.43481122 -0.83257755 0.06045910 +O 9.53486020 9.67708980 11.75844920 -0.43567508 -0.80387381 -0.68963447 +O 12.17951740 10.77856400 10.87440340 -1.31236756 -0.08023325 -0.70187844 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=1.0 energy=-109.08505277 stress="0.000442382232269807 -8.026437181175974e-06 0.00018062247709962342 -8.026437181175974e-06 0.0009899031226707562 -0.0004212863371224148 0.00018062247709962342 -0.0004212863371224148 0.00046474672663005326" free_energy=-109.08505277 pbc="T T T" +C 7.93076420 9.44234840 7.83845560 -0.30043232 4.00555060 -1.39901981 +C 7.36978040 9.05996800 9.14358960 1.28672506 -1.90365653 1.07542051 +C 10.58778300 11.03876320 11.63727880 0.75474183 0.00828861 -1.65322686 +C 11.94631220 11.10046600 12.37577600 -0.51951023 -1.76584757 -1.37734465 +H 7.39198080 10.38023240 7.36669940 0.64289042 -1.67157943 0.83024483 +H 8.00044380 8.70129700 7.10005180 -0.10028062 -1.50108476 -1.02732801 +H 7.93161960 8.17464240 9.59488660 -0.32127979 1.02492157 -0.38170350 +H 7.37457800 9.87034780 9.84480900 0.01247719 0.62341552 0.57531905 +H 6.37844100 8.68812780 9.02347420 -1.20364383 -0.16216455 -0.25434948 +H 10.51364000 11.88059700 10.84559120 0.03339526 -1.01580300 1.01003862 +H 9.78887960 11.12695400 12.35488160 -0.62316000 -0.02114309 0.34233607 +H 12.07273720 12.05172180 12.84917060 0.00149358 0.67087161 0.89670184 +H 12.74837800 11.04230860 11.59120560 -0.13418678 -0.15316767 0.39430085 +H 10.96156380 9.74596960 10.17230920 0.06116008 -0.11848056 -0.25479210 +H 11.77854960 9.22559860 12.78963980 -0.24055212 -0.58978995 -0.32005716 +N 9.36528780 9.95869480 7.94404760 -0.30732606 0.83337030 1.30513374 +O 9.56225560 11.18351300 8.13601900 -0.27378877 -0.84033742 -0.41513991 +O 10.23747820 9.09350520 8.00908480 0.59915330 -0.38999621 -0.27319882 +O 10.39340060 9.71021260 10.96088460 0.24010934 1.44116476 1.00483010 +O 12.02623180 9.99323300 13.31659140 0.39201448 1.52546778 -0.07816531 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=1.0 energy=-108.72875399 stress="0.000638379537387892 2.555437987826617e-05 0.00016641042974829557 2.555437987826617e-05 0.0010615214564489044 -8.562283222651305e-05 0.00016641042974829557 -8.562283222651305e-05 0.0008997080354850227" free_energy=-108.72875399 pbc="T T T" +C 8.04092620 9.43712060 7.88477260 -0.34088605 0.20235440 0.18684086 +C 7.43703300 9.00413140 9.23478000 2.56241389 -0.06889147 -0.07025915 +C 10.41720360 10.91081360 12.13790600 -2.75982044 -0.05446663 -2.91685863 +C 10.91749600 9.46764320 12.01915740 -2.28536636 -0.45602306 3.11155453 +H 7.46993100 10.26685580 7.41480500 0.05526589 -0.32229311 0.23040216 +H 8.12007560 8.59453660 7.19613860 0.10799563 -0.01921486 -0.16799642 +H 8.04021540 8.18775660 9.72206460 -0.50499446 0.34897837 -0.59905648 +H 7.49475760 9.83018160 9.91535100 -0.15910778 0.80029880 0.57764961 +H 6.43616020 8.72260320 9.10135780 -1.64442301 -0.61361926 -0.20037932 +H 9.57936540 11.05284480 12.90333860 1.02053324 -0.29403771 -0.38668841 +H 9.88066580 11.12413000 11.09499900 0.97318353 -0.10177474 1.75320818 +H 10.03555220 8.77125820 11.85471140 0.47718874 0.62909331 0.17756947 +H 11.28619060 9.20566300 13.07543760 0.10108860 -0.07329995 -0.70357571 +H 11.77758120 11.72257880 13.16571720 0.16956487 0.47663858 -0.80524143 +H 12.41571080 10.09543760 10.97246920 -1.58345490 -2.44557270 0.05764218 +N 9.42853800 9.99283540 8.04146540 2.23619709 -0.05126146 0.25832453 +O 9.60266540 11.04017060 8.72506060 -0.67156147 -1.13114753 -0.83034793 +O 10.38838560 9.34465160 7.51294220 -1.60506148 0.88197463 0.60741923 +O 11.46190760 11.85134860 12.22971660 0.56300126 -0.18895348 1.45982877 +O 11.80813180 9.22175420 11.03793100 3.28824320 2.48121786 -1.74003604 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=1.0 energy=-108.91041402 stress="0.0007976649723935356 0.00016988313676933665 0.00026832056741992876 0.00016988313676933665 -0.00040014827433936803 -1.3233578448681356e-05 0.00026832056741992876 -1.3233578448681356e-05 0.0003038935368791521" free_energy=-108.91041402 pbc="T T T" +C 8.11744040 9.70846800 8.17504720 1.90404874 -0.14888471 -1.75319734 +C 7.46701860 9.08028560 9.30768840 -2.79476176 0.11558674 2.11038415 +C 10.65066360 10.11690640 12.59832560 0.82766358 0.41513368 -2.98029929 +C 11.95122720 10.66537340 11.93802220 -0.41574890 -3.04029865 0.63635377 +H 7.95958920 10.74410240 8.02217520 -0.65604963 1.39261176 0.19407227 +H 7.93018080 9.21899160 7.19601000 0.28826634 -0.10553444 0.36894604 +H 7.66325960 8.01104560 9.46579300 0.20214643 0.05174163 -0.33318337 +H 7.74486180 9.61191240 10.26071840 -0.31177896 -0.39506619 -0.56309647 +H 6.30383100 9.18147040 9.16869760 1.81546397 -0.13334648 0.29388465 +H 10.53883680 10.51085980 13.56346400 -0.40636830 0.68971982 1.82544289 +H 10.70731720 9.05759700 12.58122560 0.20609348 -1.33897495 0.40621062 +H 12.78307860 10.46437080 12.59868040 0.47566765 -0.02616722 0.73056438 +H 11.89929980 11.68777620 11.81605760 -0.31229314 2.89258542 -0.42650687 +H 9.50830740 11.35696900 11.64154360 -0.28633579 -0.34750706 -0.16392972 +H 11.62369640 10.19663880 10.00297000 1.52481235 -0.41149223 1.67823640 +N 9.67370500 9.67176620 8.39885680 -2.32324634 -2.10868992 -0.91278491 +O 10.25755200 10.68373080 8.72544720 0.94657471 1.36477592 0.46618516 +O 10.13635140 8.53730840 8.26112860 0.89037143 -0.06095236 0.14395273 +O 9.51696980 10.37763560 11.73126480 0.06514711 0.85767485 0.39613582 +O 12.32190480 9.99208800 10.75454500 -1.63967295 0.33708438 -2.11737091 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=1.0 energy=-108.69493114 stress="0.0005959722964395911 -0.00035289466383405617 0.00013863471549665495 -0.00035289466383405617 0.0012281849606677272 6.933163832120749e-05 0.00013863471549665495 6.933163832120749e-05 0.000617935355657388" free_energy=-108.69493114 pbc="T T T" +C 8.06104920 9.51700260 7.85993840 -0.75751156 -2.64266905 -0.55275113 +C 7.33929780 9.03613120 9.10716640 -0.30768523 -0.84518835 2.24637480 +C 10.32303760 10.19711080 11.76970320 -0.43102560 -3.48537540 -2.00679047 +C 11.73417280 9.76003740 11.33469120 -0.96617467 0.55771375 1.39624264 +H 7.58070300 10.37500800 7.42173060 0.11447088 0.74667353 -0.12123520 +H 8.07188600 8.66022720 7.07768900 0.12311781 1.20160445 1.06635094 +H 7.85906800 8.08588220 9.55634380 -0.80988950 1.49402328 -0.81633419 +H 7.33911280 9.82331920 9.95883820 0.06499446 -0.93896498 -1.29074940 +H 6.25574520 8.76484640 8.92309980 0.99367158 0.27126496 -0.06419234 +H 9.72345240 9.21287280 11.75775320 0.13615966 0.90231152 0.24633215 +H 9.84875700 10.85078200 11.04698280 0.01421994 0.36076723 -0.55075986 +H 11.76860100 9.27276240 10.36547260 -0.19352503 -0.28989777 -0.35359494 +H 12.11469640 9.07883440 12.13203720 -0.02381949 -0.25134061 -0.15777033 +H 10.53913400 10.28526680 13.75191660 -0.35725371 0.84593402 -1.63572697 +H 12.38269560 11.55252880 11.97682000 -0.26116838 -0.98919660 -0.45298883 +N 9.45812180 9.78469680 8.21746600 2.30681857 2.07504500 -1.04308104 +O 9.76127920 11.02714100 8.36920640 -0.49686554 -2.32268775 0.16142804 +O 10.29872880 8.84577900 8.20550660 -1.23965537 0.94933281 0.40844909 +O 10.30056240 10.86411840 12.94785700 0.33992537 0.44598323 3.73396840 +O 12.52356300 10.88813820 11.25174220 1.75119581 1.91466675 -0.21317136 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=1.0 energy=-108.96674417 stress="0.00011280436105087873 -0.00026722885257570225 -0.00021091222753660593 -0.00026722885257570225 0.001015027649815523 -9.073198804225119e-05 -0.00021091222753660593 -9.073198804225119e-05 0.00041662980930697654" free_energy=-108.96674417 pbc="T T T" +C 8.06435580 9.45231920 7.97989020 -1.80089462 -1.88531796 -2.84218867 +C 7.24057460 8.93662340 9.13337700 0.63076948 0.56837625 2.31287608 +C 12.13800840 10.32235560 11.36418800 -1.65946680 -2.15177006 -2.35279706 +C 10.98531180 9.63521900 12.09284720 2.72971765 -1.82852607 1.71759387 +H 7.59618100 10.34479000 7.46150380 0.53579049 -0.73999625 0.63736520 +H 8.19360640 8.57649760 7.19578000 -0.17010139 1.64474153 1.22724536 +H 7.68281860 8.03772740 9.64516080 0.11811967 0.70768217 -0.43851213 +H 7.16646580 9.77389060 9.91543980 -0.12923502 -1.05583538 -0.78997979 +H 6.25849280 8.60223600 8.86005240 -0.80708058 0.13986385 -0.52888489 +H 12.54486500 9.61396360 10.57322360 -0.28245283 0.34433121 0.51539536 +H 12.93453240 10.57267480 11.97194520 1.76193186 0.60288079 1.78342707 +H 11.43279820 8.68726960 12.65485860 -0.82639804 1.50595719 -0.89385841 +H 10.26291000 9.26624520 11.40744780 -1.02475852 -0.47356734 -1.13963388 +H 11.05091140 11.33491420 10.06047580 -0.16521133 -0.31950747 -0.31471703 +H 10.39538480 11.38027300 12.65334680 0.03668370 -0.90264425 0.38728887 +N 9.37790600 9.77827860 8.41319960 3.69120090 0.86062096 0.71855983 +O 9.62676100 10.95950800 8.78595120 -0.85897371 -0.47430773 -0.19928464 +O 10.28182860 8.90200960 8.41870140 -1.21360464 0.28581102 -0.06025728 +O 11.67757380 11.50291100 10.78399160 0.00632613 1.60664083 -0.06339159 +O 10.41930500 10.46303460 13.05786940 -0.57236241 1.56456672 0.32375373 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=1.0 energy=-108.77454898 stress="0.0006066367199358399 -5.548332739720877e-05 0.0001517083927230403 -5.548332739720877e-05 -0.00024164933189867703 -8.306465608863289e-05 0.0001517083927230403 -8.306465608863289e-05 0.0006381471784861535" free_energy=-108.77454898 pbc="T T T" +C 7.90355760 9.38142100 7.80665180 0.33441540 1.30873234 2.41125231 +C 7.42082580 9.01381240 9.24907660 -2.08741439 -0.22734610 -2.48883551 +C 11.04054040 10.53834380 10.96370840 0.63056536 1.71701820 1.66881976 +C 12.10078620 10.92885700 12.00812580 2.47229003 1.70466456 -1.14026675 +H 7.33625240 10.22101800 7.39789660 0.04226406 0.21024656 0.02177433 +H 7.86643660 8.56524080 7.14334400 0.25327358 -1.30060658 -0.86466046 +H 7.95481320 8.19753940 9.66585340 0.80858416 -0.79635148 0.48035343 +H 7.36845560 9.85518280 9.90184320 0.24643447 0.84479978 0.61453794 +H 6.35004720 8.66977740 9.09114000 0.81317247 0.20293054 0.32802307 +H 11.51816160 10.40663200 10.01465160 0.34808631 -0.16553121 -1.02285115 +H 10.33914480 11.40698700 10.92252180 0.00885202 -0.55362433 -0.19957861 +H 12.64214520 11.90876820 11.61223980 -0.88745579 -1.59407994 0.69130804 +H 12.93868260 10.13984480 12.04320980 -0.89182020 0.56477736 0.06484291 +H 10.82818400 8.58279580 11.24426600 -0.15513880 0.73140041 -0.02026290 +H 10.96215020 10.46069200 13.43744760 0.88376909 1.40345839 0.31256754 +N 9.38277360 9.85623100 7.97027640 -2.83526203 -6.04345578 -0.93094703 +O 9.57745840 11.00175200 7.98397640 1.59345156 5.78098990 0.24471491 +O 10.18294880 8.91537120 8.08082580 0.84950504 0.01278941 0.20125251 +O 10.34502440 9.42625980 11.41879320 -1.04540877 -1.77794320 0.25907747 +O 11.61428740 11.23987480 13.31877720 -1.38216355 -2.02286883 -0.63112179 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=1.0 energy=-133.59739455 stress="0.0005306706133156927 -0.00026808822100120864 -0.0004902285052741671 -0.00026808822100120864 -0.0004612107244649666 -0.00035347586692234924 -0.0004902285052741671 -0.00035347586692234924 1.1082230117135411e-05" free_energy=-133.59739455 pbc="T T T" +C 7.43725880 9.38668000 10.85471140 1.23790417 -1.51698778 -1.07133227 +C 6.21994340 8.78890720 11.53526040 3.32035040 -0.83046098 2.10181091 +C 10.53768780 11.24414520 8.29023000 -1.44676961 -2.85771285 -2.04991567 +C 11.78417880 10.87390020 7.43684720 -2.18438089 -1.93065278 0.14389221 +C 11.42782220 10.00729780 10.03458920 0.18064494 -1.69895808 0.40986948 +C 12.66760340 9.62630460 9.17393000 -1.93970637 0.31560291 0.84622096 +H 7.24530240 10.26971580 10.26160540 -0.10101573 0.62620846 0.02898021 +H 7.97538480 8.66059980 10.17937780 -0.77044787 0.34284494 0.34926049 +H 6.58272800 7.86683660 12.10826720 -0.64080365 0.95101005 -0.53325541 +H 5.79318080 9.48599640 12.21829280 -0.45617703 0.73117326 0.86628126 +H 5.49567800 8.51316920 10.86734080 -1.91115834 -0.83999696 -2.06941126 +H 9.58848920 11.25160840 7.63843960 1.23468529 0.22489946 0.60796952 +H 10.65402780 12.17207740 8.76561640 0.26393189 1.64728456 1.06939195 +H 11.59422720 10.88168680 10.63647280 0.37570541 1.08225661 0.35007349 +H 11.17143160 9.21124280 10.77556420 0.32018058 0.07137606 -0.42177813 +H 11.57403680 9.90920860 6.85021100 -0.15602132 0.88226318 0.40139300 +H 11.95918660 11.64421460 6.73934000 0.59968754 1.24372162 -1.00768061 +H 13.51081460 9.55314500 9.83606980 0.84724614 -0.04805411 0.22532449 +H 12.41793020 8.63650060 8.74377260 0.30653196 0.07418634 -0.43558457 +N 8.59065320 9.71131060 11.84064500 -3.18903377 -5.19503551 -2.31890797 +O 8.67487680 10.83844160 12.11498240 1.64464971 5.64321053 2.09698227 +O 9.18699420 8.71291180 12.26390220 0.86662941 0.12395244 0.53294495 +O 12.90217880 10.64698360 8.21887840 1.45154043 0.03914258 0.48430658 +O 10.26339280 10.16809520 9.24253620 0.14582674 0.91872605 -0.60683586 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=1.0 energy=-133.38154359 stress="0.0009964649460449798 0.00013029300096500325 -0.0002453431818295573 0.00013029300096500325 0.000736937304334431 -0.0004899931067574845 -0.0002453431818295573 -0.0004899931067574845 0.0006239925405357656" free_energy=-133.38154359 pbc="T T T" +C 7.51984940 9.41535660 10.96467620 -0.94901587 -0.73301581 -1.04694692 +C 6.28553000 8.84085280 11.77666300 2.69695005 0.98156906 1.01334592 +C 12.14980580 11.59267400 8.26121400 -0.51607408 0.59455955 -0.86549205 +C 12.64928060 10.77032620 9.41805180 -3.12039810 1.03263478 2.12163722 +C 10.41645940 9.94260360 7.82606500 2.50931369 3.62438703 2.17662706 +C 10.95918060 9.14790340 8.95130640 -1.71433796 -0.09347795 2.76963784 +H 7.21693740 10.29538320 10.30126240 0.46376035 -0.95561310 0.85472524 +H 7.93918360 8.56717280 10.33673420 -0.23113700 0.93532579 0.55738127 +H 6.64616720 7.96876740 12.38378280 -0.35860651 0.74211453 -0.17710017 +H 5.86604080 9.67033880 12.37826580 0.00963186 -0.49049071 0.06137768 +H 5.59240340 8.50709920 11.07326460 -1.46964790 -0.61618064 -1.30785295 +H 13.02913840 12.11366800 7.75421240 -1.00110366 -0.38660366 0.41121364 +H 11.35537280 12.37449700 8.61521900 1.16901094 -1.03158169 -0.46420046 +H 9.68761540 10.70313720 8.20127680 -0.08236168 -0.54070661 -0.27964114 +H 10.12734980 9.37714200 7.04904260 -1.63440912 -2.14660958 -2.89440778 +H 13.36816700 10.07465220 9.17767160 2.09324735 -1.66038756 -0.95672982 +H 12.99041220 11.38847780 10.27476700 -0.05000831 -0.06104210 -0.35825060 +H 10.14459840 8.56214420 9.49941160 0.60013951 0.46152654 -0.70196541 +H 11.70617520 8.45025720 8.69239920 1.12672774 -1.17982823 -0.95475930 +N 8.59988520 9.86501200 11.88158280 1.49715338 -1.87987298 1.83316061 +O 8.75666600 11.05574100 12.09593700 -0.25400497 1.18347503 -0.35030262 +O 9.28547180 8.97389580 12.50645580 -1.40331301 0.83991221 -1.44511607 +O 11.51006600 9.96641140 10.00896240 0.79501255 0.99679672 -1.01750725 +O 11.54869260 10.72102680 7.23395980 -0.17652925 0.38310938 1.02116605 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=1.0 energy=-133.76429958 stress="0.0005154470732369334 -0.00016071381061061107 -0.00039698417249554716 -0.00016071381061061107 0.0004131053040016997 -0.000400729321389933 -0.00039698417249554716 -0.000400729321389933 0.0003539525434573112" free_energy=-133.76429958 pbc="T T T" +C 7.59004160 9.24671340 10.72762840 -1.58535096 -1.76973593 -1.16475888 +C 6.44603420 8.76194660 11.67625140 0.22672666 -0.19197012 -0.80541002 +C 12.73116220 10.38941700 9.37517320 -0.40282997 -0.98169816 2.56294418 +C 11.60406720 11.30964040 9.87617220 1.03012190 0.19421325 1.41566977 +C 11.32853560 9.63736140 7.73966960 -1.40004115 -0.79403946 -1.48771074 +C 10.22051680 10.62215820 8.16427360 0.23389786 -2.27660413 2.87624071 +H 7.26162240 10.14036400 10.16670100 0.11485120 -0.34233741 -0.05074421 +H 7.92606700 8.38342840 10.06820360 -0.44814996 1.00879558 0.45907924 +H 6.77460080 7.88936560 12.26961320 -0.06876197 0.23881468 -0.09076168 +H 6.10610180 9.57191820 12.32409180 0.04469572 0.12553658 0.17974799 +H 5.59274500 8.45627240 11.03251740 0.30231620 0.05696196 0.26555534 +H 13.28952780 9.92686420 10.27041200 -0.35783214 1.08826414 -0.95682919 +H 13.39661480 10.90206220 8.69320520 0.50683197 0.31433975 -0.52128399 +H 11.89315700 10.10407420 6.93040140 0.65591358 0.37646836 -0.27275218 +H 10.88554200 8.70503400 7.23488260 0.28493854 0.91417871 0.87523396 +H 11.02666380 10.79000540 10.71727720 0.54654229 0.49254378 -0.79631295 +H 12.09518600 12.23079780 10.25383160 -0.29583841 -0.19390587 0.24311488 +H 9.60785340 10.94047600 7.36848360 -0.80339750 0.56309341 -1.21274741 +H 9.58065220 9.99830440 8.93819240 0.61044286 0.98478818 -1.17806720 +N 8.73122680 9.63750460 11.48831840 2.19538083 -1.55904244 0.91283398 +O 8.72821320 10.73982400 11.97537080 -0.35803492 2.83091003 0.93671482 +O 9.67618980 8.83542920 11.68566100 -0.50656731 -0.44067243 -0.54945467 +O 10.75183780 11.75174160 8.85294020 -0.39298836 -0.08682834 -0.93085624 +O 12.15020960 9.23766480 8.80506820 -0.13286696 -0.55207411 -0.70944549 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=1.0 energy=-133.64641513 stress="0.0003987947219458016 -0.0002707896085659822 0.00017469837992033693 -0.0002707896085659822 0.0015730449235625246 -0.0002104028517353335 0.00017469837992033693 -0.0002104028517353335 0.0007704208100250916" free_energy=-133.64641513 pbc="T T T" +C 7.55349740 9.19001260 10.84094700 0.08428891 2.58435715 -2.13882197 +C 6.31615180 8.73740700 11.54984960 1.68412350 -0.24800559 3.02445218 +C 11.52451000 9.62906060 7.58248640 1.07288992 0.05905681 0.70934209 +C 11.41570120 9.11949280 9.02298320 2.05938965 -0.33403209 -0.35039787 +C 11.57305920 11.81262820 8.40566880 -1.78530588 1.55350391 -0.31034173 +C 11.49204040 11.34105280 9.84643420 -1.17806125 -1.74145561 -0.73897624 +H 7.35199100 10.18539960 10.20470660 0.41948824 -1.94165168 1.30856991 +H 7.96577960 8.44982880 10.14756440 0.02808519 -0.23450701 0.05592076 +H 6.56560920 7.85387240 12.20650660 -0.21941831 0.40399650 -0.63417716 +H 5.97327800 9.50240880 12.27552920 -0.14644238 -0.02263190 -0.49784750 +H 5.58312240 8.46332140 10.86694680 -1.61533495 -0.43949759 -1.35467978 +H 11.03798800 8.97134420 6.88933500 -0.57749525 -0.57948195 -0.55390339 +H 12.61170960 9.66188560 7.29813980 -0.37617281 0.12605029 0.10750203 +H 12.61561300 11.98918480 8.17034500 0.71939185 -0.17130140 -0.53184159 +H 11.03483820 12.84279360 8.27563820 0.68622537 -1.56768847 0.26567346 +H 10.40157860 8.94983100 9.27031200 -1.73768802 0.02084748 0.54549513 +H 11.94390160 8.16152040 9.18146900 -0.09839987 -0.04962315 -0.40942349 +H 12.02536960 12.02282820 10.48377760 0.48669794 0.22570842 0.61974780 +H 10.41208460 11.26291980 10.16836220 0.70633646 0.18230237 -0.06978544 +N 8.65991080 9.54868480 11.77204240 1.00415755 2.76688586 2.33425070 +O 8.81488460 10.82510840 12.09383600 -0.61352281 -3.34615525 -1.26484658 +O 9.32557240 8.64541880 12.31490140 -0.65212848 0.47236798 -0.84464300 +O 12.08174920 9.97653320 9.95180700 -0.58105664 1.58736674 -0.02361695 +O 10.92179640 10.90987280 7.45584140 0.62995209 0.69358816 0.75234864 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=1.0 energy=-133.46453361 stress="0.0006418733968833606 -9.63197989513442e-05 -0.0003978462809435598 -9.63197989513442e-05 -2.6336871635869025e-05 -0.00028551453320520206 -0.0003978462809435598 -0.00028551453320520206 -0.00034039392593788125" free_energy=-133.46453361 pbc="T T T" +C 7.43371160 9.53891800 10.67517740 1.19311337 -5.32725547 2.86139741 +C 6.33002100 8.83203480 11.59293280 1.86470629 -0.07924404 -1.81455416 +C 11.89109780 11.59981240 8.34019340 0.53492244 -1.39026120 4.18641420 +C 10.60715420 11.33440680 9.20181120 2.10697222 -1.75119170 -3.61338171 +C 12.40610520 9.30750160 8.43319900 2.61872365 -0.43558204 3.20195360 +C 11.16655060 9.02788400 9.25137260 0.72336068 0.89213787 -0.35528575 +H 7.08182760 10.32151060 10.15294360 -1.06753043 3.05304611 -1.72824978 +H 7.90327800 8.76402160 10.02663820 -0.30617979 0.43748040 0.11185501 +H 6.83954460 7.98809180 12.11716000 -0.61426110 0.55620440 -0.03409163 +H 5.88981500 9.58887700 12.19863840 -0.38321838 0.50020882 1.06174988 +H 5.56815620 8.47720940 10.89815160 -0.22240197 -0.35541752 -0.01636958 +H 12.30759740 12.52741360 8.61370260 0.58095274 1.62246022 0.31306843 +H 11.76159660 11.55501180 7.32695720 -0.79320199 -0.25058174 -3.00544037 +H 12.26937720 9.19857540 7.40346400 -0.47363207 -0.22658595 -2.09865483 +H 13.24124260 8.59138840 8.78392780 -0.96995336 0.73193936 -0.58489214 +H 10.78676400 11.44489880 10.20187240 0.74827232 0.47054762 3.04708896 +H 9.86676120 11.99901740 8.88362320 -1.70933411 1.02292140 -0.55591607 +H 10.75662460 8.07708600 8.97938860 -0.41218989 -0.96946692 -0.15058126 +H 11.38005660 9.05550140 10.32223400 0.22408158 -0.09732789 0.43889419 +N 8.55778840 9.97052080 11.60220320 -0.43678737 0.40896887 -0.86827244 +O 8.54334300 11.20268460 11.75679980 0.77064831 0.19335595 0.74862013 +O 9.36216720 9.15330360 12.09753400 -0.76952497 0.60430685 -0.37081168 +O 10.19017480 9.98694660 8.93501200 -1.67678614 0.56925656 -0.12186070 +O 12.95407940 10.63495400 8.72526240 -1.53075201 -0.17991997 -0.65267971 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=1.0 energy=-133.84784494 stress="0.0002958396620238587 7.832261335666097e-05 6.630482471211954e-05 7.832261335666097e-05 0.0003946014389376865 -9.803218194606676e-05 6.630482471211954e-05 -9.803218194606676e-05 0.0004581316819075132" free_energy=-133.84784494 pbc="T T T" +C 7.65116780 9.16732660 10.73579420 1.42750209 2.56789669 0.24556393 +C 6.46888460 8.78499280 11.49513660 0.37066507 0.06646151 2.43890014 +C 10.54843480 11.48658540 8.28837680 -0.17170588 -2.58386747 2.18708476 +C 11.32896740 11.63999020 9.60933320 0.42707271 0.74359699 -0.20318475 +C 11.48468520 9.33884160 7.97379340 1.21353207 1.08564414 0.98596397 +C 12.32902700 9.55710860 9.29422900 -1.24090836 -1.90129886 -0.62497384 +H 7.54752120 10.10856840 10.17256340 -0.15799079 -0.06552973 0.04563356 +H 8.06521280 8.44565760 10.09481540 0.44675891 -1.42232072 -0.93433367 +H 6.70654720 7.86874660 12.05561260 -0.19262118 0.06532910 0.28429017 +H 6.11576960 9.59367280 12.18361360 0.31875940 -0.47133686 -0.28050701 +H 5.68098720 8.55405620 10.86652380 -1.90005966 -0.52147308 -1.58032730 +H 10.41882100 12.41854640 7.84491260 -0.50759876 1.88811887 -0.97389899 +H 9.57180580 10.97523200 8.57217360 0.37635788 0.60245738 -0.41748691 +H 10.56667060 8.77758660 8.25118580 -0.14849104 0.43687618 -0.26069705 +H 12.08832740 8.72863540 7.28205700 -0.19152354 0.27578993 -0.20715768 +H 12.30284520 12.18421480 9.35079940 -0.78052938 -0.35544802 0.45854698 +H 10.71016240 12.23396180 10.34131660 0.61669071 -0.49306409 -0.39830272 +H 12.45351240 8.55787260 9.79439040 -0.01377488 0.55873185 -0.24482739 +H 13.31076560 9.93873200 9.05505000 0.71863470 0.49223153 -0.24849086 +N 8.82119860 9.48746540 11.72862480 -1.61713487 -0.11643873 -1.52967740 +O 8.99452340 10.66725040 12.00245280 0.38011884 0.73161193 0.51627909 +O 9.42649400 8.51300500 12.13222740 0.95677566 -0.80726077 0.78523515 +O 11.63884220 10.36800860 10.21124420 -0.46364682 0.85475207 0.05855071 +O 11.24609280 10.66627040 7.37106920 0.13311710 -1.63145986 -0.10218289 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=1.0 energy=-133.74261211 stress="0.0007574154585991074 -0.0003739854596684926 -0.00011840474235935125 -0.0003739854596684926 0.000381229473748666 -0.00033657925287334216 -0.00011840474235935125 -0.00033657925287334216 0.0004821233501798955" free_energy=-133.74261211 pbc="T T T" +C 7.71546020 8.97437580 10.87480560 0.26243971 -2.11404000 -3.17777018 +C 6.36423660 8.60549720 11.49887700 2.41413342 -2.18471707 0.11807203 +C 10.82807900 11.16966420 9.86065120 1.11832632 -0.62055247 1.78085147 +C 11.78344000 11.98991260 9.03179340 -0.14956726 -1.31827037 -0.30627540 +C 11.16971500 9.27666780 8.41564340 -0.81602095 0.80784663 2.15408366 +C 12.08786000 10.11700080 7.58428500 0.11093740 1.45467664 -0.05847748 +H 7.64934840 9.78272080 10.11067580 -0.05935230 -0.05463878 0.62553602 +H 8.20759060 8.07114660 10.24600300 -1.04538056 1.71813851 1.59363167 +H 6.54635360 7.70844600 12.16498980 -0.33936830 0.85752456 -0.28907099 +H 6.04141700 9.43495460 12.03332080 -1.09054870 1.55747199 1.25384997 +H 5.67544260 8.28751960 10.74893120 -0.69351826 -0.05175518 -0.78708302 +H 10.06762100 11.78756680 10.34739420 -0.16653882 0.19603255 0.04495416 +H 11.38795580 10.60520860 10.66523700 0.01161753 0.75438673 -0.06736221 +H 11.73714940 8.75372840 9.24882100 -0.40905515 0.17307298 -0.80644600 +H 10.54976580 8.59361200 7.82152520 0.05673257 -0.06455560 0.08127232 +H 11.15746200 12.48630440 8.28876580 0.10561738 0.56897813 -0.55592130 +H 12.35791480 12.65462720 9.64169120 0.29968788 0.86406842 0.48166193 +H 12.91749040 9.52446260 7.18296300 -0.07822406 -0.09615125 -0.30647684 +H 11.48033360 10.64154080 6.76409960 0.75156037 -0.52258848 0.65654591 +N 8.69951720 9.38172340 11.87859240 1.40805409 -3.39987075 -0.62555615 +O 8.61357540 10.48194700 12.33450720 -0.25301729 3.00328193 1.32283306 +O 9.57241100 8.52202020 12.19563680 -0.57173363 0.65660461 -0.08507980 +O 12.76771500 11.13620920 8.41194380 -0.87781946 -0.54973873 -0.74353957 +O 10.16876400 10.17514700 9.15012300 0.01103808 -1.63520500 -2.30423325 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=1.0 energy=-133.74057085 stress="0.0005149723190867822 2.1816926764632514e-05 -0.00010101671557233599 2.1816926764632514e-05 0.0012445171363219532 0.0003875116400649953 -0.00010101671557233599 0.0003875116400649953 0.0007214030556898762" free_energy=-133.74057085 pbc="T T T" +C 7.31042000 9.30899940 11.00231240 2.08312042 -1.12420414 -2.61452764 +C 6.23244480 8.65680240 11.76290160 -1.65016443 1.83605579 2.22402119 +C 11.23260140 9.64971180 9.65383880 -1.66510079 -2.22319830 1.40933228 +C 10.28441160 10.05388120 8.59369420 -1.05039759 2.21813722 -1.50626735 +C 12.95609940 10.81881360 8.68141640 1.83960342 1.07228242 1.28880156 +C 12.04103940 11.33925120 7.59191660 0.51330520 -0.30919047 -0.26299031 +H 7.07296440 10.17511700 10.33663720 -0.17495212 -0.54249044 0.55850344 +H 7.81725000 8.45555800 10.34607540 -0.77796447 1.67029705 0.86254212 +H 6.60739740 7.84171880 12.39045820 -0.04467864 -0.14500948 -0.12360431 +H 5.75149840 9.45442680 12.48040780 0.64438717 -1.31703081 -0.96946990 +H 5.41960780 8.34332180 11.10731880 -0.02842690 -0.28430674 -0.18279811 +H 10.88600620 8.60755400 9.93882100 0.59841543 0.55972624 0.10136559 +H 11.09877900 10.27127560 10.56668500 0.19167974 0.15524369 -0.24748367 +H 13.00381680 11.58005960 9.55089480 -0.21182437 -0.66730277 -0.92474879 +H 14.03063000 10.68731380 8.35953100 -0.85150571 0.02878980 -0.03119038 +H 10.22468380 9.40382160 7.68293760 0.27904631 -0.12869951 0.57438699 +H 9.21001980 10.24579600 8.93220300 1.23706755 -0.31404386 -0.05380094 +H 12.34647540 12.38273460 7.26297060 -0.36500655 -0.96442654 0.27731030 +H 12.11174600 10.61517860 6.73063220 -0.12965062 0.48121274 0.13195461 +N 8.47292920 9.76024120 11.85536480 -0.15838355 0.97142632 -0.09470670 +O 8.79042160 10.97156300 11.83547800 -0.28142298 -0.64924012 -0.08155714 +O 9.04606940 8.88799340 12.50112340 0.34263914 -0.42514149 0.44570075 +O 10.72375640 11.38529640 8.10557320 -0.92245692 -0.10151547 -0.07197089 +O 12.55173020 9.55993520 9.22708780 0.58267127 0.20262887 -0.70880273 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=1.0 energy=-133.46858749 stress="0.0004551220199655032 -0.0001356024093595362 9.54802473173125e-05 -0.0001356024093595362 -0.00025452071557278337 -0.00045115415530097845 9.54802473173125e-05 -0.00045115415530097845 4.970058167509619e-05" free_energy=-133.46858749 pbc="T T T" +C 7.47070560 9.26848280 11.00597460 -0.88024373 1.12683597 -1.77840292 +C 6.20288660 8.77254120 11.69254660 1.23829192 -0.45207069 -1.35326683 +C 11.38002320 9.81239220 7.40496380 1.06197693 -1.48128563 0.72837911 +C 12.07835880 11.13047080 7.52768780 -0.41752786 -0.49602834 -0.74116946 +C 11.16021640 9.72338240 9.72880900 -3.34098827 2.63257737 3.03273006 +C 11.77789120 11.08399740 9.83915500 1.42485631 1.73785517 1.25568346 +H 7.24747760 10.22839760 10.42258060 0.22402596 -1.23836276 0.32644501 +H 7.96060600 8.48723940 10.34687760 -0.45772592 0.77468921 0.66026718 +H 6.44244460 7.89960500 12.24919440 0.19313554 -0.94644517 0.87533033 +H 5.80194300 9.52528160 12.30894580 -0.80397330 1.07071162 0.89946103 +H 5.52146360 8.46456620 10.91607720 -0.66619288 0.02568612 -0.39597130 +H 11.83751640 9.19263080 6.59946080 -0.24093415 0.08661397 0.43728564 +H 10.31172140 9.87471260 7.26329780 -0.79007679 0.36087912 -0.24425893 +H 9.98825820 9.94199920 9.61654880 1.42094928 -0.39113455 0.57275728 +H 11.36177820 9.17516860 10.67359340 -0.22724183 -0.17827798 -0.31717875 +H 13.16213860 10.95968300 7.54705200 0.38248035 0.09260742 0.30382046 +H 11.83958940 11.73074400 6.66740840 -0.00845261 0.51329065 -0.84626432 +H 11.39668160 11.70909320 10.72408680 0.01059815 -0.73170752 -1.22139291 +H 12.91633700 11.02038980 10.05184500 -1.13926035 -0.14376039 -0.48438254 +N 8.47251620 9.70176640 11.99367740 0.11171904 -4.65138167 -0.26676267 +O 8.77313480 10.84935080 12.07234920 0.95811615 3.13397000 0.74312580 +O 8.98188940 8.70735500 12.59336620 0.07948520 1.16925232 0.31254161 +O 11.56622540 11.82796280 8.61175600 0.03136272 0.63278963 1.79785091 +O 11.56771140 9.07155740 8.67446920 1.83562013 -2.64730388 -4.29662725 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=1.0 energy=-133.81903654 stress="0.00035213567135831226 0.00014942793877522546 -0.0003965221198164671 0.00014942793877522546 -0.00048324777053194165 -0.00021027318438324326 -0.0003965221198164671 -0.00021027318438324326 0.00010776127160923806" free_energy=-133.81903654 pbc="T T T" +C 7.50117280 9.18434820 10.98829680 -1.76556479 -1.08609111 0.89694804 +C 6.18136260 8.71413480 11.78680280 1.98027515 0.86822081 -1.18639270 +C 12.56761340 10.30960940 7.66483520 1.00658429 0.80060183 -0.95584915 +C 12.61472260 11.43754320 8.64366700 0.56924684 1.97157705 -2.19005058 +C 10.51616500 9.66505640 8.64269000 0.60984600 -1.33588197 -1.51877852 +C 10.57863680 10.75996140 9.61193720 0.58266577 1.62650929 -0.18954904 +H 7.33053120 10.11932700 10.48761220 -0.18470172 0.56889078 -0.41867488 +H 7.86095600 8.40224920 10.34692520 -0.01488630 -0.47736449 -0.71608103 +H 6.37933800 7.78302400 12.28766180 0.12994954 -0.65266305 0.29653819 +H 5.94160360 9.48275920 12.51421460 -0.35697740 0.26305071 0.09150451 +H 5.44641940 8.57380420 11.00961520 -0.72914780 -0.00048836 -0.12295411 +H 13.57783240 9.96950560 7.40581380 0.27926832 -0.17182639 0.15683293 +H 12.12694340 10.60510500 6.70287480 -0.32778370 0.41620684 -0.26345189 +H 9.90590380 9.90462100 7.74312420 0.33178664 0.30520403 0.06682990 +H 10.03225540 8.79045860 9.06542940 0.16069365 -0.63737563 0.29819110 +H 13.16490160 11.15747760 9.49683080 0.96186699 -0.55106375 1.60354889 +H 13.13394240 12.33883140 8.17220440 -0.46561555 -0.77549286 0.46899365 +H 9.58872920 11.18746000 9.82485040 -0.03254431 -0.05402449 0.11498712 +H 11.06815580 10.43558820 10.54705380 0.06438015 0.13007336 0.04830678 +N 8.56547980 9.39389660 11.94450840 0.24940437 0.66275812 1.18973763 +O 8.49047260 10.40596860 12.64558700 -0.17544127 0.98042118 0.33296667 +O 9.44027880 8.54854260 12.08584320 0.81728047 -1.13941051 -0.34558498 +O 11.32412440 11.85803760 8.97583960 -1.24351794 0.02082584 1.04201711 +O 11.88694520 9.25665840 8.20646160 -2.44706741 -1.73265723 1.29996435 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=1.0 energy=-135.25209989 stress="0.0011720500009932489 0.00023727558189569608 -0.000153888932592768 0.00023727558189569608 0.0002227971032443117 -0.0003275960048261866 -0.000153888932592768 -0.0003275960048261866 0.0006684503980998298" free_energy=-135.25209989 pbc="T T T" +C 7.41677640 9.96326500 10.78551120 -0.99217139 3.12076158 -1.79228830 +C 6.61282620 8.78313580 11.07829920 -2.42586085 -0.50358272 0.05500495 +C 11.67626800 10.33546900 8.37948920 0.50651681 3.04972694 -1.46326587 +C 12.07079700 9.07487660 7.74491180 -1.25204050 -1.69618713 -2.34435025 +C 11.80517860 10.30867040 9.84410500 -1.93774533 0.47915810 2.30988204 +C 12.02119480 9.10522640 6.15098140 1.15669882 3.64366210 1.75545699 +H 6.76498940 10.94521100 10.72626220 1.17926782 -1.59462714 -0.00069659 +H 7.94500220 9.88630820 9.79658340 -0.21195583 0.13181088 0.56084390 +H 7.24539640 7.92328580 11.16215860 0.20924051 -0.94695165 0.00301453 +H 6.00134120 8.89118440 12.00942800 0.54482172 -0.05076635 -0.33040373 +H 5.83174880 8.66602620 10.25977420 0.92363697 -0.09822106 0.59042939 +H 12.39876020 11.18471600 8.00747540 -1.04805005 -1.10205425 0.45090233 +H 10.64125860 10.69774220 8.05685820 0.92682699 -0.45827669 0.40789697 +H 11.29894080 8.29489700 7.99452420 0.69793237 0.11112301 0.27817105 +H 13.06248800 8.76147600 8.08430820 0.11332143 -0.24509937 0.01376603 +H 10.98585200 9.67396580 10.29889920 0.77513736 -0.13217705 -0.33490143 +H 12.76816800 10.00219720 10.24578980 0.48466728 -0.64246160 -0.28804704 +H 11.03436600 9.38754520 5.75601340 0.03533560 0.05152507 0.14454603 +H 12.81303780 9.89011060 5.79202980 -1.31771600 -1.08888203 0.35969487 +H 12.30886940 8.19449920 5.77204360 0.66881951 -2.45061432 -1.06142417 +H 10.80390220 11.66024540 11.04443660 1.73007720 -0.31727632 -1.46778066 +N 8.45507980 10.27150280 11.76735420 0.87537690 0.69300072 1.12534090 +O 8.94954140 11.44483100 11.75172760 -0.36750714 -1.57441111 0.04006596 +O 8.74630000 9.35848460 12.56556240 0.31934704 0.81274064 -0.28174466 +O 11.61541300 11.62382680 10.40325740 -1.59397724 0.80807974 1.26988678 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=1.0 energy=-135.50064946 stress="0.0009560803659930676 0.0004305402294882869 0.00010349636104239428 0.0004305402294882869 0.0006597044210220947 -0.00024966990830278384 0.00010349636104239428 -0.00024966990830278384 0.000192089471288333" free_energy=-135.50064946 pbc="T T T" +C 7.61759580 10.09848720 10.61732780 -2.85902053 -0.30590101 2.77566852 +C 6.74868720 8.83206160 11.01762700 0.14150024 1.65391796 -1.03012381 +C 11.55432860 9.66904680 8.66013580 -2.14857454 0.99964775 0.10962911 +C 11.45390440 10.56233840 7.40067440 0.75151816 -1.14806575 0.15820700 +C 12.13024140 10.40221600 9.82463940 3.46885345 0.24780271 0.41693359 +C 10.87632880 9.83122400 6.21249660 -0.59126089 -1.81166549 0.25002310 +H 6.94722760 11.00298780 10.56733940 0.56363445 -0.59135610 -0.02247505 +H 8.09161860 9.98986120 9.70416060 1.35301200 -0.21130886 -1.94942158 +H 7.34949260 7.93799440 11.13081020 0.22350887 -0.40975483 -0.39929005 +H 6.29361360 8.99422640 11.98791120 -0.30111417 0.22866898 0.35318901 +H 5.93251940 8.76403320 10.24133580 0.71065090 -0.30755514 0.59221583 +H 10.48784100 9.35231820 8.98485780 1.29085511 0.08144878 -0.55858836 +H 12.14927840 8.79810980 8.45528080 0.32053845 -0.85679433 -0.23911296 +H 12.45368780 10.89912280 7.11669120 0.45773723 0.08829371 0.07867986 +H 10.91409220 11.46258760 7.60353140 -0.73981783 0.82228149 0.34266885 +H 13.21885100 10.81070380 9.61671500 -1.43988361 -0.63862025 -0.28611962 +H 11.62999260 11.28782140 10.12131260 -1.18066063 1.01116918 0.13509918 +H 11.46935240 8.87545140 5.99715480 -0.52535918 1.06665425 0.10225770 +H 9.82260820 9.46721360 6.43634040 0.80795490 0.42741264 -0.32789580 +H 10.87007500 10.45618600 5.32403140 -0.10041638 0.10755600 -0.39843087 +H 12.77790960 8.85505120 10.87408340 -0.01446319 0.05471991 -0.07016546 +N 8.63574340 10.44158640 11.67392440 1.71367537 1.27128444 -0.47185665 +O 9.34389380 11.47606940 11.45532900 -1.14638195 -1.12597915 0.04244816 +O 8.79094940 9.70736760 12.64827820 -0.37154173 -0.18022005 0.09013901 +O 12.24039420 9.65164560 11.03335940 -0.38494450 -0.47363683 0.30632129 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=1.0 energy=-135.37882725 stress="0.0006856100168603833 0.00010459829947856897 -3.318333279226939e-05 0.00010459829947856897 0.0012086093723132176 0.00018243717715344656 -3.318333279226939e-05 0.00018243717715344656 0.00021159400630295355" free_energy=-135.37882725 pbc="T T T" +C 7.57166140 10.12577760 10.69087740 -1.51425729 -0.94123626 0.05245941 +C 6.70842000 8.90895380 11.16855200 0.75916002 -0.04545606 -3.62663423 +C 11.86032580 10.04370600 8.49937240 1.31023338 -1.00322128 -0.85255856 +C 12.12395040 9.58608800 9.94647200 -2.56062709 2.41754973 0.40502989 +C 10.39899280 10.21504220 8.09881720 -0.06398968 1.11888343 2.43941780 +C 13.52014800 9.39942140 10.34278200 3.18363933 2.10534484 -0.49334710 +H 6.96804840 11.03945160 10.81007920 0.46739902 0.11508858 -0.07551225 +H 7.86857440 10.01851980 9.64431780 0.04626111 0.07429970 -0.21721958 +H 7.26288880 7.96005000 11.00220240 -0.21948482 0.35688042 0.27834205 +H 6.44212500 9.02769540 12.16136140 -0.67616950 0.11977238 2.22055621 +H 5.78834140 8.86219200 10.49332300 0.87795013 0.15988524 0.82981422 +H 12.39273720 10.97015580 8.24846580 0.11926328 0.25530505 0.24828746 +H 12.37155800 9.26884620 7.82702980 -0.64846956 0.54568087 0.34066927 +H 11.54576680 8.69602780 10.13617540 -0.40891785 -0.81001178 0.09813679 +H 11.59878920 10.38989380 10.61053560 0.85584075 -1.07495074 -0.64378352 +H 9.89864320 9.25995880 8.33640400 -0.45279110 -0.04975834 -0.02561638 +H 9.96289500 11.07337360 8.77081400 0.45242996 -1.44211301 -0.91534756 +H 14.05236440 8.66762420 9.73075580 -0.02690157 -0.43320692 -0.24845267 +H 14.18379020 10.39256940 10.13947880 -1.42838719 -1.80020900 0.57963912 +H 13.69713380 9.11360480 11.38378500 -0.23743814 0.06969994 0.19867025 +H 10.66074580 10.01958820 6.20225700 -0.06338507 0.09768282 -0.09419067 +N 8.82014260 10.27999420 11.45320060 1.49963418 3.23551645 1.24442438 +O 9.37979340 11.45471440 11.46392060 -1.30968162 -2.15906037 -0.65474347 +O 9.24796220 9.36518100 12.14389580 0.04243950 -0.92001763 -0.05472769 +O 10.19202240 10.64142820 6.79084780 -0.00375017 0.00765194 -1.03331315 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=1.0 energy=-135.66197611 stress="0.00017459440261980886 -8.174073213888705e-05 0.00022529342602675435 -8.174073213888705e-05 0.00025626837557708547 -0.00017251574290354295 0.00022529342602675435 -0.00017251574290354295 0.0004159545716421929" free_energy=-135.66197611 pbc="T T T" +C 7.45433500 10.15578900 10.66802940 0.20340411 -0.50027986 2.71893583 +C 6.75042540 8.93049700 11.15176560 -2.65225366 0.23472750 -1.41036702 +C 11.61419360 9.80467660 8.39680080 1.17815236 0.20152719 -0.02283574 +C 11.48463400 11.31688900 8.20141880 2.20155058 -0.03213847 1.46552174 +C 11.82487200 9.34658260 9.84306360 0.10309136 -0.04455821 -1.03908419 +C 11.44665380 11.76127700 6.78805240 0.38517359 0.33344726 -1.79981665 +H 6.86705660 11.07473800 10.69402640 -0.09441458 0.11067393 -0.04575509 +H 7.92686440 10.03338320 9.73177840 0.55317466 -0.13373804 -1.38130587 +H 7.32632500 8.04452960 11.06670680 0.96757454 -0.94495838 0.11373313 +H 6.26637200 8.97743240 12.14658640 0.33131103 0.24983764 -0.30538381 +H 5.92336420 8.78589380 10.37528580 0.47284554 -0.01736295 0.90463339 +H 10.74638440 9.34827400 7.97924040 -1.07070297 -0.77039316 -0.36584191 +H 12.48125700 9.41527920 7.80246820 -0.32413447 0.24915012 0.09834420 +H 12.37588260 11.79013820 8.73119840 -0.57549437 -0.26790377 -0.52358310 +H 10.66589980 11.70122960 8.77264880 -1.10591472 0.23418132 0.44587532 +H 12.74819420 9.75642200 10.21354580 0.89042175 0.50558856 0.31114363 +H 11.05452360 9.74986000 10.47372800 -0.74298933 0.03045223 0.58192079 +H 12.39281980 11.53228080 6.22905980 -0.43562052 -0.17412207 0.38825483 +H 10.62744340 11.26809700 6.22027300 0.14892061 0.22809948 0.12548296 +H 11.35649260 12.85883760 6.65767480 -0.27402519 -0.22847942 0.23318587 +H 12.58787260 7.55507360 9.51263340 0.36482718 -0.00256386 -0.26545867 +N 8.62965080 10.42616520 11.62301720 1.26549192 2.25697671 -0.78674376 +O 9.23061360 11.50671320 11.33345240 -0.44935163 -0.89732249 0.34460689 +O 8.98625780 9.67689600 12.52930000 -0.58576163 -0.36814447 -0.18390666 +O 11.84245080 7.93324800 9.99289240 -0.75527616 -0.25269677 0.39844387 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=1.0 energy=-135.74390003 stress="0.0003082413846192606 -0.0002496731850950749 -1.3594418815776045e-05 -0.0002496731850950749 0.00033950625850999813 -0.00011281620743519964 -1.3594418815776045e-05 -0.00011281620743519964 0.0004347895986974073" free_energy=-135.74390003 pbc="T T T" +C 7.27703780 10.39179820 11.01573800 1.46539654 -0.72177263 -0.13653908 +C 6.55508880 9.10749140 11.24126300 1.39017568 -1.28055061 1.68896672 +C 11.75828060 9.53947880 8.52177920 -2.34342710 -0.42181667 -1.26726208 +C 13.03031560 10.26824400 8.57810740 0.97017812 1.49819580 0.92917087 +C 10.47839960 10.43904720 8.35194440 1.69846306 0.30395986 0.99814685 +C 14.24745740 9.40848320 8.69640860 0.56662067 -0.17037539 2.76181190 +H 6.87547020 11.25521760 11.49998780 -0.44399035 0.73526213 0.35689151 +H 7.43984900 10.56036220 9.93017420 0.10976814 0.15322198 0.32392845 +H 7.10164340 8.26263720 10.75460060 -0.51965006 0.44032049 0.14918554 +H 6.45492260 8.84190880 12.33761600 0.34528255 0.31213374 -0.76111287 +H 5.55917760 9.18033920 10.92380320 -1.66490329 0.04634465 -0.99949348 +H 11.69516120 8.79324620 7.68779840 0.35685185 0.29220105 0.26554995 +H 11.62004260 8.96600760 9.42652100 -0.14225208 -0.41684307 0.73571539 +H 13.03603940 11.01136320 9.42554000 -0.18577139 -0.47383661 -0.34499244 +H 13.17448000 10.88196340 7.71279660 -0.10925650 0.69875342 -1.06365573 +H 10.50885020 11.18769680 9.16102340 0.02227193 0.16760746 0.33886290 +H 10.53156180 11.06236680 7.44470660 -0.20955514 -0.44796438 -0.31390080 +H 14.18628420 8.78514840 9.63780180 0.02286949 0.37920723 -0.52297248 +H 14.32342900 8.70661420 7.92613120 0.22481963 -1.20556294 -1.68756908 +H 15.19993140 9.95981800 8.79801220 -0.23236973 0.08699497 -0.23146784 +H 9.25002280 9.10471100 9.17659740 0.39605962 0.73977638 -0.65178147 +N 8.73286540 10.29514940 11.59957000 0.79128204 -0.33816278 -1.17268374 +O 9.21279120 11.31669420 12.10233440 -0.37437798 -0.24843542 0.16819357 +O 9.40889640 9.24554300 11.37132260 -1.10809158 0.90553042 0.34919550 +O 9.27412060 9.73059460 8.39936720 -1.02639412 -1.03418907 0.08781193 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=1.0 energy=-135.25136654 stress="0.00012724646418707747 -0.00045115876777622243 0.0004325184383566809 -0.00045115876777622243 -0.00013390317722454187 0.0004966659353715119 0.0004325184383566809 0.0004966659353715119 0.00044048266017489003" free_energy=-135.25136654 pbc="T T T" +C 7.44153360 10.24670840 10.89377400 1.32904959 1.23054431 -0.57243172 +C 6.80226540 9.00732020 11.28590060 -0.46743985 -2.71428910 0.37671663 +C 11.48009640 9.59704160 8.60346620 -0.84258059 3.03263926 1.24959974 +C 10.69824680 10.79564120 7.89708720 -4.48028592 -3.94839946 4.38846726 +C 12.68075680 10.19463600 9.41841180 -0.88247217 -1.66603383 -1.93719733 +C 9.43651780 10.24584620 7.11413300 2.18119261 0.05078709 0.73995632 +H 6.93285800 11.15807320 11.24022960 0.04249332 0.00524819 -0.12512949 +H 7.63435460 10.30954100 9.79902720 -0.19753753 0.17402135 0.38550505 +H 7.33349280 8.08187780 10.86416640 -0.29712919 1.10081536 0.78505054 +H 6.69933300 8.92130800 12.40325740 0.00511120 -0.12499742 -0.87890241 +H 5.81815220 8.92744880 10.80291720 -0.27414806 0.23874753 0.23770006 +H 10.83314060 9.04104720 9.30642040 -0.02402657 0.08076969 -0.20846141 +H 11.79734960 8.96342700 7.83352520 0.87603508 -1.40665652 -1.26578227 +H 11.29521460 11.28616960 7.29883660 3.31778790 2.85130452 -3.24337466 +H 10.31171860 11.44086780 8.73958080 0.43027068 -0.12653076 -0.77534167 +H 13.28278220 10.74796740 8.67741680 0.31925493 0.28983479 0.27472975 +H 12.30546000 10.82815060 10.19260140 -0.21798189 0.69372084 0.70828037 +H 9.78331140 9.51921420 6.37366340 -0.14099911 0.08733965 -0.45289163 +H 8.82025660 9.69829020 7.79198280 -0.69914400 -0.57884272 0.78332053 +H 8.84776560 11.03642120 6.70648340 -0.47837316 0.72382315 -0.72391472 +H 13.74029740 8.53083980 9.33990960 -0.37961083 0.66285325 0.71682632 +N 8.88931380 10.37040140 11.46611200 -1.90109351 -2.67938831 -0.14128903 +O 9.46340460 11.38452040 11.20192560 1.61007495 2.61698414 -0.33630274 +O 9.35183400 9.37186080 12.03662200 0.17811135 0.16098728 0.24817870 +O 13.39483620 9.14467380 10.04445460 0.99344078 -0.75528227 -0.23331219 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=1.0 energy=-135.18839681 stress="0.0002838971834284302 0.0007662138768365181 -5.903699927463079e-06 0.0007662138768365181 0.0001651780812204447 1.8052004769335855e-05 -5.903699927463079e-06 1.8052004769335855e-05 0.0006851511910415215" free_energy=-135.18839681 pbc="T T T" +C 7.12397720 10.19492120 10.65746740 2.56931244 -4.20426450 0.89866431 +C 6.48404840 8.81559380 10.95269820 -1.57875489 2.78047819 0.46777763 +C 12.12921580 9.99004860 8.78269340 0.78007493 -0.74906934 -1.89959239 +C 11.10732020 9.91223240 9.87164500 -2.24906725 1.11927697 -2.00177714 +C 11.57854340 10.13001360 7.29971200 -0.00069804 -1.35410772 1.68461397 +C 11.69215100 9.75490300 11.20665060 -1.46651600 4.46587789 2.51447296 +H 6.45525860 10.95990200 10.61534580 -1.98921484 2.38549822 -0.49212459 +H 7.80421600 10.08814680 9.78040840 -0.42604145 0.51853548 0.26606050 +H 7.14157780 8.02133520 11.03519960 1.71058540 -1.53571512 0.25617420 +H 5.84923160 8.88396460 11.85711220 0.30449267 -0.09932936 -0.08241653 +H 5.80839400 8.62013320 10.14976680 -0.70859169 -0.31078308 -0.94995409 +H 12.83330380 10.81726220 8.91682200 0.03681482 0.32634039 0.22668058 +H 12.76944340 9.08248860 8.82072540 -0.05652295 -0.01234633 -0.08541528 +H 10.34560820 9.10154860 9.59744880 0.74077168 0.58134012 0.47393872 +H 10.51691080 10.89656780 9.77622660 0.39840934 -1.04090590 0.45732256 +H 10.85953380 9.28730800 7.08886840 0.39108886 0.31927653 0.05870318 +H 11.00104380 11.03024020 7.29404980 -0.44045964 1.00649571 -0.42211835 +H 12.21424900 8.90001300 11.32537660 1.94369675 -3.16629283 0.37226843 +H 12.41689500 10.65533380 11.46736260 -1.23101603 -1.52624139 -0.47919022 +H 10.86585180 9.78288680 12.00413900 1.04128666 -0.04138280 -0.75573663 +H 13.07754380 9.38670040 6.36093440 0.65321628 -0.92021112 -0.05744033 +N 8.06624920 10.56534940 11.78755960 1.96289663 0.08751339 1.80924851 +O 8.59326280 11.69585540 11.71599060 -0.66027670 -0.36494437 -0.34472890 +O 8.38704360 9.75634580 12.72423380 -1.17622643 0.74989773 -1.84743886 +O 12.60260200 10.21116020 6.32546280 -0.54926053 0.98506325 -0.06799224 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=1.0 energy=-135.25305974 stress="-0.0001162168811994189 0.0001849623357080508 -0.0007575005178854749 0.0001849623357080508 0.0002998116398428974 -2.8678473648590142e-05 -0.0007575005178854749 -2.8678473648590142e-05 0.00020798461023205565" free_energy=-135.25305974 pbc="T T T" +C 7.78601160 10.31168780 10.80963320 -1.86790764 1.04236288 -0.11018456 +C 6.90495400 9.04094240 10.93396900 -0.15000427 2.76636914 1.76966857 +C 11.51158300 9.80979560 8.86472100 -0.63821308 0.29386675 1.87796222 +C 11.48293040 8.75079380 7.78054700 1.01028514 -0.70170561 1.97483468 +C 11.55800220 11.26292380 8.34183800 3.50670074 -1.29169659 3.76498774 +C 11.33783460 7.32047060 8.34010180 0.12663608 2.59600313 2.21264332 +H 7.18525640 11.26171160 11.03050880 0.63439351 -1.08804425 -0.63635588 +H 8.28209180 10.36889620 9.81226300 -0.06362872 0.06672889 0.55731139 +H 7.55266420 8.23268640 10.82329540 0.82122319 -1.91336520 -0.15485768 +H 6.41430940 9.09302480 11.95296120 0.39695954 -0.43212741 -0.87470186 +H 6.14913220 9.11692360 10.18557880 -0.74017884 -0.24923781 -0.77597498 +H 10.57584440 9.73460100 9.54252520 0.96788680 -0.06300321 -0.95732747 +H 12.34865380 9.63527800 9.62386000 -0.56409011 0.17841801 -0.89130081 +H 12.38001780 8.79793100 7.18780860 0.87403414 0.05836853 -0.41918258 +H 10.71985220 9.01166120 7.12917100 -2.00311757 0.27395170 -1.56592087 +H 12.55067360 11.37632580 7.85844820 -0.11917456 0.36160343 -0.04387404 +H 10.83827060 11.39746520 7.64137860 -2.64481206 0.96192986 -2.03213107 +H 12.20730080 7.11150640 8.97867780 0.01314180 -0.12490354 0.06801048 +H 10.43869580 7.21400680 8.96931400 0.02127340 0.03879733 -0.08585082 +H 11.31428020 6.64549500 7.58160620 -0.13314637 -2.33056759 -2.39953457 +H 12.00968400 12.05130700 10.14810980 1.90454070 -0.80615891 1.65639959 +N 8.83216060 10.34239700 11.85051340 0.74677762 -0.50555801 -0.90142154 +O 8.93802240 11.36463500 12.52318400 0.19701665 0.23591447 0.64491011 +O 9.58730940 9.35074940 11.87021380 0.06550046 0.11811855 0.46934411 +O 11.40306160 12.19544600 9.46303240 -2.36209655 0.51393545 -3.14745348 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=1.0 energy=-135.59270777 stress="0.0005237101260290715 -0.00020745386974504527 3.7528140917433616e-05 -0.00020745386974504527 0.000691595855047943 -0.00013169063713752577 3.7528140917433616e-05 -0.00013169063713752577 0.0005732046317973585" free_energy=-135.59270777 pbc="T T T" +C 7.75571700 10.25141660 10.71425720 -0.85443119 0.57590555 -1.43473198 +C 6.81082400 9.12262660 11.11665740 1.05794083 -0.66404217 -0.74125458 +C 11.66346900 10.21803380 8.67175740 -0.86534433 2.87527659 -0.90533800 +C 10.84115000 9.68896060 7.50097500 3.58609795 0.14858207 -1.84037441 +C 11.73957640 9.32476860 9.83098740 2.46418238 -2.67095587 -0.11781827 +C 10.77836260 10.64528720 6.27279360 0.61888463 -0.65999070 0.73572614 +H 7.26800240 11.25774280 10.71942560 0.30519329 -0.39157968 0.48018425 +H 8.09536680 10.21439300 9.64806780 -0.01019182 -0.38550513 0.50477274 +H 7.40017860 8.17641820 10.98704660 -0.49174782 0.36961946 0.39872255 +H 6.53926800 9.24624420 12.17415000 -0.33528063 -0.20806472 -0.20789763 +H 5.95162140 9.01815120 10.40059880 0.42197557 0.45360183 0.70370053 +H 12.68350640 10.55914300 8.35335720 -0.48123007 -0.40998088 0.07512702 +H 11.14194340 11.19840680 8.95983640 0.51858708 -0.77375254 0.05107358 +H 9.89180740 9.40804200 7.76379540 -2.79591390 -0.59577859 1.01135175 +H 11.32684880 8.75061080 7.15491900 -0.10080790 0.02385590 0.02194836 +H 10.80866400 8.87240260 10.11946060 -1.15954596 -0.18060719 0.19707370 +H 12.38610820 8.41854660 9.51995940 -0.75496669 0.82857809 0.26654472 +H 10.29632340 11.54865180 6.60324140 -0.43682295 0.83625902 0.01448703 +H 11.79250400 10.93406560 5.89720420 -0.56110919 -0.36142947 0.11319660 +H 10.16880020 10.17872240 5.49042140 0.12399822 0.10771464 -0.24024903 +H 11.78521000 10.52401980 11.29142700 0.88968697 -0.41176586 0.15530703 +N 9.01157500 10.37563760 11.52155580 -1.01021112 -0.23049193 1.21978367 +O 9.69647500 11.37800000 11.24355760 0.49676156 -0.63644157 0.35923285 +O 9.17187360 9.55793180 12.47019420 0.41487292 1.12970307 -1.27153519 +O 12.42815820 9.83268580 10.96135560 -1.04057783 1.23129009 0.45096660 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=1.0 energy=-135.48630199 stress="0.0003006971851576777 -3.257974141074173e-05 -0.0002211702226831046 -3.257974141074173e-05 0.0006859900186604945 8.246109591465086e-05 -0.0002211702226831046 8.246109591465086e-05 0.0008355335252186948" free_energy=-135.48630199 pbc="T T T" +C 7.20380360 10.43501040 10.89509500 1.60185153 0.21887499 -0.18207820 +C 6.58764580 9.13156020 11.26346600 2.46189737 0.19778262 3.55699535 +C 11.45076440 9.85173540 8.38388680 0.27785768 -1.83827355 -0.05076365 +C 11.40924420 9.18047720 9.76228400 2.91564389 -0.34839479 0.44823455 +C 12.66516480 10.73005720 8.20942680 -0.12960494 0.80838643 -0.36016039 +C 10.35201160 8.15568260 9.94193700 -3.08035789 0.33507129 0.21512390 +H 6.61597600 11.28420740 11.13546940 -1.08420976 1.01279740 0.05710884 +H 7.53390680 10.50617700 9.85515220 -0.17217907 0.01494675 -0.23322032 +H 7.26719180 8.28312620 11.12275040 -0.03526483 -0.00956263 -0.19799126 +H 6.30215280 9.12880820 12.36731820 0.32899674 0.00327554 -1.05905894 +H 5.72759720 9.02836640 10.74575580 -3.04213059 -0.58846845 -2.03607823 +H 11.45430880 9.02072440 7.57226600 -0.04274045 1.22364799 0.94646686 +H 10.53488080 10.40943740 8.30251900 -0.76448082 0.60478668 -0.40922131 +H 11.39738760 9.94132000 10.56837780 -0.23669964 -0.05197807 -0.19589814 +H 12.45142840 8.65866940 9.91812600 -1.40996359 0.67198809 -0.19258606 +H 12.76910600 11.51851820 9.02071480 -0.23935382 -0.57972631 -0.56821435 +H 13.56046920 10.09794580 8.26183980 0.20684552 0.09578847 -0.15689047 +H 9.28807020 8.65951120 9.77192900 1.68783102 -0.88930392 0.01841467 +H 10.42193200 7.32060400 9.22483520 0.00910925 0.07388427 0.09809985 +H 10.23958680 7.75599880 10.97657900 0.43716330 0.08653818 -0.41394606 +H 11.87939500 11.90937920 6.82315420 -0.36569550 0.23981451 0.05263044 +N 8.51418720 10.78621700 11.64537640 0.36513348 -1.08739460 -0.75382324 +O 9.24999420 11.66452980 11.13198620 -0.76301708 -0.62344396 0.86356665 +O 8.78125540 10.04062460 12.60334560 0.34060630 0.85317287 -0.01710333 +O 12.65908360 11.34496720 6.88556560 0.73276190 -0.42420981 0.57039285 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=1.0 energy=-118.79116829 stress="0.0003264492086639241 -0.00010681388542203849 -0.00010829703651109476 -0.00010681388542203849 -0.00011365609611072413 -0.00046821633786256787 -0.00010829703651109476 -0.00046821633786256787 0.0010028954043766309" free_energy=-118.79116829 pbc="T T T" +C 9.63122580 7.57352620 10.22439820 -1.56736666 0.57782116 -2.18744183 +C 9.02966560 7.48346680 11.59949280 -1.37157279 -0.41743334 -0.64710431 +C 9.28403220 11.68494380 10.04419960 4.17611111 2.31853792 -1.20702299 +C 9.54032920 12.37517360 8.63777160 -0.55470632 -1.99054515 1.26745754 +C 10.67247580 11.60078040 10.81812360 -2.59656571 -4.18414281 -0.32261125 +H 9.05302360 8.32384880 9.52294460 0.79473418 -1.35810508 1.19345896 +H 9.65442480 6.58846520 9.64216900 0.15783121 1.03156653 0.72993814 +H 9.58114120 6.82282660 12.23624340 0.39468146 -0.60674361 0.53547184 +H 8.97752640 8.44488720 12.06601160 0.18879997 0.95164952 0.41509158 +H 7.95101160 7.15100480 11.54521240 0.90901783 -0.01320422 -0.15646676 +H 8.65416980 12.31560700 10.58043940 -1.58811669 1.07713371 1.14776687 +H 8.86821140 10.75272040 9.87031880 -0.96738812 -2.17513932 -0.21322299 +H 9.98223980 13.35497560 8.73695120 0.43457313 0.44938597 0.10529627 +H 10.16284100 11.67650740 8.06694640 0.68896621 0.14445721 -0.12095832 +H 11.07175200 12.52344600 11.00484580 1.06544052 2.61401982 0.62079759 +H 10.45352080 11.02550540 11.78255320 0.56048639 0.79470715 -0.81334740 +H 11.38236560 10.97469040 10.23487860 -0.12386350 0.31518952 0.21648904 +H 7.92685400 11.73687380 7.74955560 -0.72869896 -1.79999118 -0.35060567 +N 11.00850780 8.13947920 10.19562460 1.21343468 0.31483149 -1.09814053 +O 11.65410180 8.15141800 11.26252760 -0.21771917 0.16067725 -0.90407039 +O 11.42083100 8.55160460 9.05366620 -0.50728230 -0.63110125 2.11140769 +O 8.33942720 12.55365220 7.94533820 -0.36079644 2.42642871 -0.32218308 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=1.0 energy=-118.96576589 stress="0.0003429876974023063 0.0001181681704389529 2.0403349777802477e-05 0.0001181681704389529 0.0003333703994090887 0.0001773826220595417 2.0403349777802477e-05 0.0001773826220595417 0.0009345044426203126" free_energy=-118.96576589 pbc="T T T" +C 9.70694900 7.79971520 10.29141240 -0.44795785 -1.24290233 0.28735472 +C 9.00593560 7.51225060 11.64096620 -0.89930319 -0.07718830 -3.18145144 +C 9.62621060 12.61058160 9.64823980 2.09651314 -1.80064730 1.24211839 +C 9.14348940 11.43249680 8.81260560 1.15545010 -0.68190108 -0.25828879 +C 10.19610460 12.08575480 11.10400380 -0.93849319 2.89367552 -1.59974231 +H 9.08720660 8.44972160 9.68673080 -0.21877099 0.36441553 -0.43974933 +H 9.89994720 6.86165880 9.66482020 0.04272136 1.08557183 0.77114004 +H 9.56178040 6.88295140 12.23767220 1.30318170 -1.52063860 1.51664129 +H 8.78090760 8.40098080 12.12750400 -0.09809093 1.99497752 1.18257900 +H 8.01129380 7.08421740 11.43832900 0.15954050 -0.34547636 -0.17563043 +H 10.48327660 13.07917820 9.14401020 -0.25065875 0.33499380 -0.11476697 +H 8.81756660 13.28536000 9.81976180 -0.70516497 0.91955721 0.12561365 +H 9.96917040 10.65689000 8.65360540 -0.70943260 0.97488218 -0.00153756 +H 8.37963920 10.91405640 9.39835500 -0.60191904 -0.28420643 0.05573745 +H 11.00638600 11.38683860 10.93482080 0.35011796 -0.14592574 0.28805504 +H 10.47320380 13.03806000 11.69554000 0.04510547 -1.47814259 -0.71879811 +H 9.34028400 11.66536720 11.59934340 -0.37471247 -0.70106899 0.60390270 +H 7.99365740 12.46586680 7.68918000 -0.69760612 0.66001903 -0.18747400 +N 11.00708020 8.53747640 10.45234320 0.78177543 -0.26371632 0.80963738 +O 11.38634500 8.78460060 11.62639640 -0.27295903 -0.04134116 -1.09068268 +O 11.64293500 8.81518940 9.42060260 -0.33391792 0.01801445 0.33578858 +O 8.66273660 11.80715360 7.50072940 0.61458139 -0.66295186 0.54955338 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=1.0 energy=-119.10616137 stress="0.0004825556371019542 -0.00010028065440112058 0.00036142907871846043 -0.00010028065440112058 0.00046276411749772553 -9.246037426637251e-05 0.00036142907871846043 -9.246037426637251e-05 0.0006137972912805095" free_energy=-119.10616137 pbc="T T T" +C 9.78081120 8.01012260 10.26708040 -0.51690149 1.27824934 0.09496603 +C 9.20154940 7.72297460 11.60808580 -1.72912390 -0.56051658 1.15176713 +C 9.12311020 11.46766920 8.58723660 -1.08313182 -0.35925626 -0.68526702 +C 9.35895000 12.12511860 9.95190400 -1.05789226 -1.94454207 -1.26872399 +C 9.19833020 12.42914220 7.38221840 -0.68420086 0.18692526 1.60629526 +H 9.23498820 8.84406260 9.72218840 0.57143015 -0.89536460 0.48211860 +H 9.82546020 7.11834480 9.64156700 0.06025192 -0.14903048 -0.27748045 +H 9.68308320 6.85690680 12.11108040 -0.04279259 0.40430985 -0.19755207 +H 9.18734740 8.58660000 12.32772940 0.23152246 -0.48801173 -0.70842883 +H 8.11200180 7.42204860 11.45856240 0.94943076 0.26608098 0.12556526 +H 9.79468000 10.63773900 8.44725800 0.95460419 -0.41520600 -0.01360054 +H 8.13212940 10.92011320 8.55646880 0.31747726 0.71271259 0.24710192 +H 10.34874920 12.43957940 9.98865320 2.10645065 0.93522297 0.15769458 +H 8.69034340 12.96834660 9.99193960 -0.55828043 0.69576707 0.72462350 +H 10.13901700 12.95404040 7.35686180 0.70200375 0.28335599 -0.11959159 +H 9.01512140 11.95270320 6.44701060 -0.01514220 -0.67233202 -0.92917260 +H 8.40867680 13.18128480 7.49796640 -0.08678278 0.27291813 -0.04594750 +H 8.21413200 11.05565720 11.13559980 2.65582359 -0.04719503 -0.09463189 +N 11.19434620 8.49328060 10.38031060 1.17231823 -0.61568106 0.70260355 +O 11.84170980 8.30389440 11.45430080 -0.99064152 0.43333003 -1.42536225 +O 11.66084780 8.95803500 9.33362860 0.31442465 0.30709402 0.07284325 +O 9.24874980 11.14372840 11.00490380 -3.27084775 0.37116960 0.40017965 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=1.0 energy=-118.90240889 stress="0.0005831950846551762 6.635130523057999e-05 8.865014515633107e-05 6.635130523057999e-05 0.0003373212372367181 0.000441394369895926 8.865014515633107e-05 0.000441394369895926 0.0009950162356032802" free_energy=-118.90240889 pbc="T T T" +C 9.60550340 7.78035000 10.31223580 2.63318534 -2.69109834 1.18760844 +C 8.97627900 7.50082420 11.67828340 1.19422667 -0.98916041 -0.73973448 +C 9.57772520 12.69979560 9.08382660 1.68424916 3.11089653 0.05305438 +C 9.29820920 11.34578400 9.53078560 -2.14613012 -1.09626428 -1.88930095 +C 10.83252320 12.80456800 8.20772820 1.06587916 -2.74871922 0.35601569 +H 9.05617100 8.39009300 9.69393800 -1.38934265 1.75383335 -1.56426882 +H 9.85215920 6.82591520 9.75245700 -0.41981679 0.78840634 0.40399947 +H 9.68583520 6.80588000 12.24875280 -1.09999254 0.79087638 -0.44151826 +H 8.87916660 8.44961980 12.18565020 -0.33015886 0.27584939 0.55517412 +H 7.99389760 7.01109120 11.46296800 0.49796466 0.29221663 0.43876007 +H 8.74661500 13.17000380 8.52628200 -0.15998899 -0.34278667 0.26672560 +H 9.80048800 13.39738240 9.97300260 -0.51390748 -0.77209384 -0.70267760 +H 9.08497720 10.70926160 8.63187920 0.44986904 0.17070604 0.20365525 +H 10.05132640 10.86190900 10.07394120 1.74942920 -0.53510956 1.03085491 +H 10.77255860 12.16787040 7.28828840 -0.32181769 0.58613259 0.18956901 +H 11.13498880 13.79345160 7.96501180 0.12935606 1.14185295 -0.34404030 +H 11.72112460 12.29972040 8.72177060 -0.78658221 0.68932934 -0.19334922 +H 8.11333640 11.80669020 11.03510880 -0.03905587 -0.45014805 -0.70075412 +N 11.04713260 8.41928720 10.36960200 0.39650664 0.44605570 0.47112203 +O 11.47213000 8.82856180 11.50189980 -0.63906209 -0.70938999 -2.23510595 +O 11.66960860 8.47295280 9.26720320 -0.89015753 0.03319714 1.92756407 +O 8.06689280 11.25958560 10.20696240 -1.06465308 0.25541797 1.72664667 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=1.0 energy=-119.35207569 stress="0.00026440166115298744 -0.00010933528658814892 0.00010896059631230391 -0.00010933528658814892 0.00037103458025943004 1.8051355652386763e-05 0.00010896059631230391 1.8051355652386763e-05 0.00023858115580861183" free_energy=-119.35207569 pbc="T T T" +C 9.58762020 7.75413880 10.45489600 0.04541647 -0.31444815 -1.49615314 +C 8.89617980 7.46507080 11.75103100 2.14797306 2.04980328 1.30601711 +C 9.77670520 11.39282080 8.60388820 0.83194711 -0.66243205 -0.91494530 +C 9.03450320 12.18430760 9.66429080 -0.69199673 -0.72862144 -0.79126017 +C 10.00818220 12.15346600 7.28186640 -0.23555928 0.16907363 -0.32276738 +H 8.89696640 8.28733620 9.74009480 0.62801463 -0.08630651 0.50104666 +H 9.93149860 6.84517400 9.89601300 -0.06744889 0.51066223 0.46919443 +H 9.63336220 7.03263140 12.48748200 -0.79789078 0.10416549 -0.47246525 +H 8.53282780 8.43996340 12.17285520 0.11148620 -0.69351914 -0.09949899 +H 8.07874240 6.84045760 11.56549440 -1.42675317 -1.27203769 -0.14062054 +H 10.76959160 11.12924460 8.98955240 0.22220861 -0.15159249 0.18990234 +H 9.30705960 10.41868200 8.33534000 -0.22560410 0.36474538 0.41703726 +H 9.62711940 13.04578640 9.93344700 0.33598200 0.80008216 0.17516549 +H 8.09065060 12.50152080 9.21532620 -0.32999257 0.35677720 0.10831987 +H 10.54590900 13.09816540 7.47400460 0.14523269 -0.11627601 -0.10475944 +H 10.56464900 11.56739660 6.48455560 -0.48305043 0.44584138 0.92424244 +H 9.02954020 12.46237480 6.85677980 0.21024893 -0.16071985 -0.05458984 +H 9.52998320 11.09128940 11.13690740 0.78188917 -0.57016258 0.71894537 +N 10.85572020 8.65750660 10.53391320 -2.67310172 -1.37001785 0.09155593 +O 10.92945080 9.43843580 11.46258940 0.33474030 1.16003019 1.40946933 +O 11.61226780 8.55881760 9.60203700 1.70133043 -0.05515873 -1.57772377 +O 8.69177460 11.42592500 10.82129240 -0.56507194 0.22011155 -0.33611241 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=1.0 energy=-119.07167684 stress="0.00020034831730332038 -0.00029016647975294187 9.91822174515655e-05 -0.00029016647975294187 8.576131258948902e-05 4.011076504655984e-05 9.91822174515655e-05 4.011076504655984e-05 0.000443196811625826" free_energy=-119.07167684 pbc="T T T" +C 9.87637820 7.29423220 10.33252240 -1.04998526 0.78879886 -0.05173842 +C 9.25659780 7.16620580 11.70243240 1.15856108 4.34702352 -0.06088173 +C 8.63207440 12.11428640 9.49982860 -1.22077649 0.68209287 0.67572868 +C 10.05860400 12.28502960 9.00975360 -0.69934344 -1.58730832 0.52673379 +C 8.20564740 10.67179620 9.76548280 1.13387532 -0.70051920 0.80733095 +H 9.13265240 7.55848300 9.53111640 0.54642848 -0.11207310 0.57246358 +H 10.35570160 6.38109540 10.03599180 0.56127048 -0.65689177 -0.37826427 +H 9.98249300 6.94807200 12.45945920 0.61548461 -0.37096829 0.54550761 +H 8.81436500 8.20017800 11.99860120 0.41506872 -1.54239315 -0.35803862 +H 8.51727000 6.47152720 11.66990820 -2.44349065 -2.26465479 0.04947136 +H 8.51525800 12.70786180 10.46889640 0.01025925 -0.40946837 -1.01149067 +H 7.88942140 12.54615540 8.73668700 0.86549572 -0.22205321 0.76944332 +H 10.76726700 11.85812220 9.73007080 0.07290128 -0.04215884 0.19986663 +H 10.16262940 11.69732840 8.10368700 0.23334782 -0.45706159 -0.73379425 +H 8.82612200 10.19166840 10.60676340 -0.48673464 0.58304097 -1.03979726 +H 7.18474340 10.62537160 10.13741280 -0.45190641 -0.02015615 -0.10532894 +H 8.30737160 10.04279920 8.85645280 -0.08262385 0.09878984 0.26890031 +H 9.86454720 13.95459040 8.13614260 -0.98886712 0.82036008 -1.30447914 +N 10.94371280 8.35515460 10.25842760 1.26392806 -0.14124396 -1.38915216 +O 11.40791120 8.87845780 11.26772020 -0.43591770 0.07499299 0.84716698 +O 11.41457420 8.56780800 9.11646160 -0.62552605 -0.12170894 0.21964975 +O 10.40112200 13.59798040 8.82014940 1.60855077 1.25356054 0.95070246 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=1.0 energy=-118.9334217 stress="0.0006007713553574281 -4.433382005320546e-05 -0.0005535533963522432 -4.433382005320546e-05 0.00021170876893125118 -0.00014444715207767936 -0.0005535533963522432 -0.00014444715207767936 0.0001908842421176341" free_energy=-118.9334217 pbc="T T T" +C 9.71126540 7.67789700 10.27990620 -0.81636251 1.50624298 -1.44058004 +C 8.99273920 7.46501360 11.55687340 -0.79036600 2.47570930 1.00348602 +C 9.57119740 12.72609760 9.32757800 0.89847726 3.13306883 -1.00037044 +C 9.11248360 11.34084640 9.25102880 0.84274151 -1.46092523 1.65914994 +C 10.29246340 13.09596240 10.60188280 -2.55716551 0.52995183 1.97716094 +H 9.11355580 8.29311280 9.52148500 0.45572528 -0.66915512 0.79494060 +H 9.96209940 6.76153320 9.79038660 0.50462167 -0.72603160 -0.53883927 +H 9.56427140 6.92152240 12.28426400 0.44317961 -0.61970831 0.45360822 +H 8.79857940 8.49769380 12.03321560 0.07903247 -1.31106347 -0.48231968 +H 8.02033360 6.99889080 11.39472160 -0.12948999 -0.20933633 -0.10013523 +H 10.34895100 12.95098880 8.51860940 -1.09434219 -0.42255339 0.30392818 +H 8.70983980 13.45739160 9.16449680 0.69027207 -0.63873179 0.04811002 +H 10.01520880 10.70451660 9.30348800 -0.03111214 -0.09411420 0.42461862 +H 8.44256320 11.06090020 10.11071300 0.27324501 0.22977331 -0.12984030 +H 11.11257300 12.48173860 10.82080160 1.52295957 -1.20843899 0.17144427 +H 10.61913240 14.12949600 10.70507720 0.07860917 0.36755918 -0.49048241 +H 9.58372400 12.97358420 11.49824080 0.67378351 -0.00391439 -0.82159987 +H 7.80213400 11.54723320 7.84702300 0.14397979 -0.14217403 -0.01677219 +N 10.99062940 8.47600040 10.40262180 1.80941328 -2.09352503 -2.13178636 +O 11.22255300 9.05191840 11.45064080 0.22426839 0.83169898 0.40986812 +O 11.82054620 8.32013560 9.41316540 -1.77698892 0.83181745 2.01572222 +O 8.56755040 10.97239580 8.05230740 -1.44448134 -0.30615000 -2.10931137 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=1.0 energy=-119.05538286 stress="0.0003623641753741911 -0.00013409427350944902 -0.0005919979281225572 -0.00013409427350944902 0.0005369378749082293 -0.00017325891939516186 -0.0005919979281225572 -0.00017325891939516186 -0.0003229989835587545" free_energy=-119.05538286 pbc="T T T" +C 9.91764540 7.15514500 10.32204640 2.26693593 -1.79786619 -0.08820590 +C 9.19044180 7.07317200 11.62619180 -0.13193266 2.65398449 -0.18768740 +C 8.60101540 12.05219640 9.47231720 0.29602480 -0.79471627 -0.05696883 +C 9.91631000 12.67344540 8.99546680 -0.23432734 -0.71486068 -0.73689545 +C 8.85465120 10.67263280 10.19526900 -1.80299372 1.23442692 -2.38098136 +H 9.40485500 7.53664800 9.46187780 -0.54261499 0.50830996 -0.45545997 +H 10.34542020 6.15974260 10.01108780 -0.49652468 0.45466724 0.12289921 +H 9.76456080 6.70109140 12.44294880 0.85305531 -0.50117852 0.60505754 +H 8.92807560 8.14456420 11.90984980 -0.13665713 -1.09807626 -0.09666129 +H 8.30897000 6.47466660 11.54726080 -0.94133998 -0.42988295 -0.23753350 +H 8.04431780 12.73500400 10.12318040 0.17066320 0.21768733 0.27016660 +H 7.93052700 11.91215820 8.60681900 0.07752642 -0.17105381 -0.11311369 +H 10.57786020 12.85041920 9.81701300 0.51265715 0.34060294 0.98747240 +H 10.50362740 11.95881620 8.34780100 -0.54583900 0.20760672 0.15553991 +H 9.45525780 10.87278000 11.02545060 1.03898251 -0.06059787 1.73491877 +H 7.85236820 10.27663500 10.44657840 0.48574133 -0.24368734 0.20965307 +H 9.36784200 10.03387900 9.46925320 0.04897291 -0.32937594 0.14642832 +H 9.26971800 13.76867420 7.55773720 -1.20890745 -0.28425133 -2.01999706 +N 11.27827940 7.96542180 10.39689360 -2.70132193 -0.65193046 -1.76358182 +O 11.57871800 8.33590620 11.50135940 1.44953547 0.86293218 1.67088885 +O 11.81936620 8.19760660 9.30519620 0.36663869 -0.00976392 0.43908002 +O 9.74402680 13.92407300 8.34411020 1.17572518 0.60702378 1.79498158 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=1.0 energy=-118.99454735 stress="0.00014991318490221726 0.00011076393057800885 5.135038105781353e-05 0.00011076393057800885 0.0005700224108525451 0.000456358231987503 5.135038105781353e-05 0.000456358231987503 0.0003244157374737296" free_energy=-118.99454735 pbc="T T T" +C 9.63388180 7.75400040 10.30626720 -1.39810636 1.16959921 -0.36721476 +C 8.92081640 7.51969800 11.61967720 1.36635572 1.17684993 1.00501556 +C 10.01308980 12.30753560 8.89334460 0.99169921 -0.17677244 -1.63720657 +C 8.93664100 11.67027280 9.63421280 -1.69086185 -1.93065757 -0.99622757 +C 11.06671460 11.32666460 8.41135240 1.58997005 0.79984959 -1.91425605 +H 9.05801520 8.56029080 9.73929060 0.66576265 -0.81373539 0.26158829 +H 9.69519020 6.83755780 9.68581280 0.32088789 0.47460616 0.17023015 +H 9.51840740 6.82136420 12.20525020 -0.14854249 -0.54949609 0.22363767 +H 8.90989940 8.44462800 12.25862700 -0.11369821 -0.42438590 -0.64667743 +H 7.91135740 7.18402640 11.49184420 -0.71352276 -0.40987244 -0.21926056 +H 9.62793520 12.86386000 8.05719940 -0.45576716 0.39294335 -0.76306361 +H 10.48393860 13.02874220 9.49805140 0.87572756 1.26804281 1.18279667 +H 8.43330500 10.88293520 8.95208620 0.39118151 0.91607234 0.78369342 +H 9.37741880 11.11216760 10.43107160 0.34902007 -0.73703746 1.23131469 +H 10.70100160 10.52958920 7.76042980 -0.51343067 -0.11729059 -0.20758054 +H 11.91854920 11.81866960 7.75879980 -1.48483019 -0.53941549 1.21155582 +H 11.57293800 10.81488180 9.20167920 0.50122034 -0.31067710 0.97251459 +H 8.27027900 13.20218380 10.73752540 -0.68539462 -1.51254102 -1.41720810 +N 11.02199860 8.36653900 10.45720300 -1.16278633 -0.25049124 0.81085175 +O 11.22066620 9.18878180 11.38575800 0.05296655 -0.69152224 -0.97717173 +O 11.80680560 7.98145460 9.59933820 1.12972646 0.31639287 -0.26154326 +O 7.89708700 12.50707340 10.07602700 0.13242262 1.94953872 1.55421160 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=1.0 energy=-118.95187245 stress="0.0005973033107437041 0.00010818479545248399 3.7662845167388426e-05 0.00010818479545248399 0.00037992624040167247 0.0002716110847895853 3.7662845167388426e-05 0.0002716110847895853 0.00055782778152994" free_energy=-118.95187245 pbc="T T T" +C 9.72876900 7.64739200 10.28966180 1.12235035 -0.01651884 -0.51643390 +C 9.07650700 7.50530800 11.59757300 -2.13907843 -0.00110571 1.05635975 +C 8.66229720 12.04298340 8.78277580 1.58085429 2.89448223 0.97507015 +C 9.96946920 11.98291760 9.62692260 0.27282373 0.90971466 -2.71723100 +C 7.61878820 11.25936120 9.44020760 -2.85851618 -0.70997275 -0.65885119 +H 9.13973460 8.25369420 9.61234220 -0.16457210 0.36274446 -0.40085035 +H 9.96296380 6.69250320 9.73493740 0.07173762 0.75784081 0.63240684 +H 9.60052680 6.89113740 12.30509480 0.78143872 -0.34554686 0.47333702 +H 8.84994220 8.48624880 12.10715280 0.19550969 -0.71065381 -0.55356678 +H 8.09861980 6.94802120 11.47570120 0.57957728 0.62402573 -0.09110166 +H 8.36397980 13.15320500 8.81980040 0.28975485 -1.16114845 -0.48258125 +H 8.85775360 11.74587460 7.75067680 -0.02748089 -0.04926486 -0.24176741 +H 9.77408940 12.28008280 10.61339620 -0.33048526 0.56066133 1.70638609 +H 10.32041780 10.98620280 9.61643920 0.56154174 -1.61711687 0.17621045 +H 7.37695900 11.51747620 10.48695180 0.09614607 0.22974904 -0.25441856 +H 6.66565980 11.30946080 8.80233060 0.74481061 0.12764016 0.97222507 +H 7.82734400 10.20565120 9.41885640 0.40713556 -1.02244930 0.16166400 +H 11.41052000 12.53938160 8.29015120 -0.64224462 0.18173562 1.16712842 +N 11.07729500 8.43897240 10.42420480 0.26780588 -1.07946171 -3.27044657 +O 11.49139600 8.78716080 11.51075760 0.12315215 0.33954522 0.61799288 +O 11.67356540 8.58732500 9.29335780 -0.85346152 0.06066331 2.04382539 +O 11.04966780 12.85197380 9.17181880 -0.07879954 -0.33556341 -0.79535738 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=1.0 energy=-135.69115315 stress="0.00018206084536070145 0.0001116984592564091 -0.00039059329157326326 0.0001116984592564091 0.0007468753722061553 0.00042362895650112337 -0.00039059329157326326 0.00042362895650112337 0.0006797486842968668" free_energy=-135.69115315 pbc="T T T" +C 7.93956980 10.87317540 11.15041040 -1.42016888 1.82995637 -1.87217167 +C 7.42660840 9.55746040 11.61559000 1.04661363 -0.83689096 0.89113705 +C 10.58998660 8.72259940 8.47590680 -0.94481025 -1.48744684 1.19004398 +C 11.74664300 9.35490180 7.82448160 -0.95894568 1.58168772 -3.81720266 +C 9.29240140 8.77476000 7.69078540 -0.37796244 -2.09328141 -0.30969325 +C 13.01059540 9.35007160 8.55569600 3.15965556 -1.16874994 0.11592179 +H 7.17409740 11.72561240 11.31920880 1.14844721 -1.01890541 -0.10936638 +H 8.15367600 10.89745660 10.01629560 -0.20448478 -0.13395338 1.47073945 +H 8.14407000 8.74811760 11.38813100 -0.04185156 0.19439474 -0.01126224 +H 7.24168580 9.50705960 12.70767760 -0.02664333 0.20638598 -0.31383326 +H 6.52646340 9.32851460 11.09074840 -1.02227912 -0.16457927 -0.46368599 +H 10.81716820 7.62108880 8.67215400 -0.06270538 0.75611945 -0.04948321 +H 11.83137160 8.83313500 6.74911220 0.13134276 1.01766819 1.91536692 +H 11.43756460 10.45668560 7.60982280 0.37707598 -1.36703075 0.09087175 +H 8.99133380 9.77669260 7.48434080 -0.31799573 1.09109274 -0.18705726 +H 9.37289000 8.21184220 6.71567280 0.12533214 0.51418951 0.64009144 +H 8.47139600 8.23773300 8.25193320 0.63797226 0.57515227 -0.27639724 +H 13.34899780 8.28363700 8.75517520 -0.29321182 0.74912454 0.00160628 +H 13.03232420 9.86953780 9.52174080 -0.27598490 0.15873082 0.04965084 +H 13.88518280 9.77884840 7.95632980 -1.04260259 -0.25501735 0.53533712 +H 11.05326980 9.29752480 10.35054060 -0.38379969 0.01155314 -0.43580593 +N 9.21059220 11.31280480 11.76443800 -0.37009558 3.80407379 -2.09848307 +O 9.64839440 12.47327300 11.46916400 -0.93456791 -1.06429646 -0.02252380 +O 9.79150160 10.57056620 12.48118020 1.82306814 -2.80533255 2.52905661 +O 10.29056860 9.37476440 9.73031440 0.22860198 -0.09464496 0.53714273 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=1.0 energy=-135.17713144 stress="0.0006067213922486416 0.00024578977429053246 3.4564441448626585e-05 0.00024578977429053246 0.0008124548961087924 -0.0005883375763711556 3.4564441448626585e-05 -0.0005883375763711556 0.0011698642681879283" free_energy=-135.17713144 pbc="T T T" +C 7.98675780 10.69588600 11.16806700 2.48975130 -2.04235845 -0.32750093 +C 7.80392480 9.23063820 11.57008160 -2.51949979 0.76448961 1.73291185 +C 10.95856360 8.80162180 8.36812420 1.33153765 -1.81215660 0.03477140 +C 10.57639060 10.17827360 7.92033420 -2.96702533 0.10854072 1.33850985 +C 9.95635460 7.66604900 7.97127240 2.85964828 0.98467531 -1.94745792 +C 11.55219180 11.24400020 8.19353500 2.47346089 -0.66195096 1.86710050 +H 7.31339980 11.33799620 11.62406500 -1.80713918 1.32872178 0.86535324 +H 8.03513420 10.87348280 10.07113340 0.05679218 -0.05173303 0.60226950 +H 8.53677120 8.55560540 11.23121520 1.17718026 -0.72900321 -0.91362048 +H 7.76614440 9.09094580 12.70432200 0.10487496 0.44577118 -1.14519632 +H 6.77797140 8.91182460 11.22870720 0.77029260 0.08612409 0.02733360 +H 12.02306080 8.58619420 7.93813800 -1.33295069 0.07220220 0.39845505 +H 10.36413180 10.12329420 6.86155220 -0.42893147 0.01077221 -0.64279128 +H 9.57403400 10.44794100 8.50847700 1.47347368 -0.50514429 -1.26193484 +H 9.04660140 7.86302180 8.42450640 -2.29333958 0.56308441 0.62377220 +H 9.94548640 7.61643320 6.84656620 -0.47647766 -0.09964080 0.76175109 +H 10.29786400 6.71703020 8.34961600 0.41891428 -0.65636029 0.18561095 +H 12.50204160 11.00678840 7.67878120 -0.02110906 0.22319792 -0.21329449 +H 11.86119400 11.24156100 9.29041180 -0.54223399 0.14634273 -0.94858048 +H 11.24637560 12.22639280 7.93663640 -0.48606635 1.10725485 -0.37444588 +H 11.54444900 7.95789560 10.18471840 -1.51028120 2.52717142 -1.45283055 +N 9.32790180 11.19996260 11.73729500 2.18990484 2.91316993 -2.75485616 +O 9.85423960 12.20301000 11.00562740 -1.65641414 -2.90742146 2.39749392 +O 9.88932140 10.70291880 12.71311620 -0.77644874 0.19282767 -0.49267746 +O 11.04227060 8.81555040 9.80462640 1.47208626 -2.00857695 1.63985364 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=1.0 energy=-135.67670023 stress="0.0003623421366054676 -0.00014058595480411594 -5.97553844920017e-05 -0.00014058595480411594 0.0009181017254299458 1.0848117351332657e-06 -5.97553844920017e-05 1.0848117351332657e-06 0.0007209241759021928" free_energy=-135.67670023 pbc="T T T" +C 7.84658260 10.84772000 11.19402840 -0.92915323 1.54253980 -2.52570617 +C 7.22237180 9.69896040 11.88847000 3.15357930 -1.15215601 2.65726269 +C 10.51719220 9.23955860 8.38289840 1.75813329 -0.41907602 1.08317053 +C 11.82137720 9.48826920 9.24521800 0.31829282 -1.99987414 -1.27465050 +C 9.59601520 8.24273300 9.07146360 -1.08780433 -0.31316852 -1.01682242 +C 12.85232940 10.41855640 8.53293220 -1.80197571 -0.46482326 -0.31610067 +H 7.31532500 11.82333200 11.32675800 -0.09602972 -0.55297769 -0.00475376 +H 7.85573460 10.71132500 10.05053940 0.16352083 0.11417838 1.27764357 +H 7.86805280 8.73787660 11.80429160 -0.94287888 1.40106640 0.07483200 +H 7.11899320 9.91575540 12.99698580 0.17652086 -0.25652861 -0.91267645 +H 6.27679780 9.49942740 11.53718160 -2.41956827 -0.43013346 -1.15785170 +H 10.09969280 10.22142080 8.21495880 -0.88939451 0.76018755 0.27475975 +H 11.49021760 9.81124820 10.23823340 0.22254009 0.32777401 0.10084941 +H 12.31184240 8.43995060 9.37733540 -0.66816402 1.35463000 -0.04180963 +H 10.00431120 7.20134800 9.10012860 0.10179752 0.69242410 -0.00658411 +H 9.40651520 8.58321160 10.08716480 -0.26384595 -0.07033504 0.37008160 +H 8.60504500 8.15774860 8.49838620 0.89945036 0.17045054 0.73183437 +H 12.32107440 11.37759260 8.34641020 0.45775828 -0.09898812 -0.07215566 +H 13.16800200 9.97705720 7.54686380 -0.13533941 0.34622674 0.85317534 +H 13.67189100 10.58073160 9.20740320 0.80403136 0.22641362 0.22646654 +H 10.14208540 8.58650140 6.59486340 -0.10813716 -0.06808143 -0.20584955 +N 9.22543180 11.22827300 11.55749620 0.87966003 -1.60791335 1.39671649 +O 9.74937480 12.21758940 11.05676680 -0.04128575 0.42597176 -0.39427283 +O 9.77488380 10.46689200 12.39569840 0.03607705 0.52519060 -0.42289309 +O 10.93690760 8.77391260 7.11720500 0.41221515 -0.45299786 -0.69466576 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=1.0 energy=-135.67002835 stress="0.0009959817533744903 1.5495126865353895e-05 7.93650265203021e-05 1.5495126865353895e-05 0.000911968469038342 5.67526755911579e-05 7.93650265203021e-05 5.67526755911579e-05 0.0005842599485271431" free_energy=-135.67002835 pbc="T T T" +C 7.72744900 10.91482640 11.64739820 -0.72246090 1.16587595 1.83052935 +C 7.46331260 9.45702760 11.84504980 0.21684207 -1.15536884 -1.92950795 +C 10.67340340 9.36094440 7.96592300 -1.07806919 -0.53237269 -0.07355535 +C 12.07091420 9.60487660 8.53578960 -1.35424499 0.63713515 0.27932141 +C 9.63608600 10.42087240 8.34489580 -0.24248524 -0.86008095 2.70645460 +C 13.09215880 8.63380640 8.02502560 2.33068637 0.75665081 1.93311604 +H 7.08414180 11.54067360 12.33031720 0.06928911 -0.41262612 -0.55525992 +H 7.59488420 11.32486880 10.65685860 -0.09122816 -0.03252503 -0.62313342 +H 8.15387540 8.82823540 11.19540700 -0.68554513 0.63405406 0.35684190 +H 7.67734420 9.09988200 12.83749220 -0.20709950 0.04666280 0.79380883 +H 6.40198360 9.23597480 11.52234620 0.85878164 0.13290461 0.45363616 +H 10.71227340 9.37390120 6.87295900 0.23386712 -0.22992172 -0.50124001 +H 12.33161740 10.67296320 8.31504620 -0.02813736 -0.57618537 0.03899007 +H 11.91454700 9.55045500 9.63606740 0.44778209 -0.06933166 -0.17641560 +H 9.58681540 10.47497800 9.52074880 -0.04891248 -0.19779111 -1.84867903 +H 9.95296940 11.40248360 8.05361600 0.13629172 0.84760866 -0.54445727 +H 8.61175160 10.18684180 7.96964640 0.53031900 0.14854886 0.06504132 +H 13.25491480 8.64940800 6.96523060 0.06511683 0.20356776 -0.88475903 +H 12.88328980 7.62814040 8.32555760 -0.45555437 -0.91937246 0.17088569 +H 14.10216060 8.86847720 8.56458100 -1.27537207 -0.28900696 -1.02874395 +H 9.40451580 7.80883780 7.91477920 -1.13640764 -0.17680087 -0.76655355 +N 9.07270900 11.40417400 12.07235680 3.27776350 -0.35827382 -0.23690649 +O 9.37326680 12.60998540 11.84117980 -0.85336021 -1.41854770 0.44460122 +O 9.92789020 10.55342960 12.51560720 -1.85955608 1.41420826 -0.53859246 +O 10.19640280 8.01150020 8.39268580 1.87169387 1.24098836 0.63457744 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=1.0 energy=-135.64041977 stress="0.0005801142570261128 3.494656536184054e-05 8.977460919894107e-05 3.494656536184054e-05 0.000582302311672828 -5.7498579622264835e-05 8.977460919894107e-05 -5.7498579622264835e-05 0.0012503571229242594" free_energy=-135.64041977 pbc="T T T" +C 8.00896560 10.80301400 11.23471160 -0.86255052 0.32622440 -1.24355334 +C 7.54543540 9.41958580 11.65350760 1.05902180 0.86373647 2.98802597 +C 11.43122400 8.88783460 8.28250400 -1.06950471 -1.56175879 0.75003609 +C 9.90950400 9.16764080 8.34884460 -0.24189331 1.81908057 2.49545466 +C 11.74198640 7.60508920 9.13127200 0.42705827 -0.43979281 -2.47720174 +C 9.49382960 10.53092960 7.69861460 0.25105803 -1.86120724 -0.98521983 +H 7.36449360 11.66085680 11.58551520 0.57548273 -0.75262127 -0.04826863 +H 7.95916740 10.86028580 10.08011480 0.53536029 0.15689285 1.50057497 +H 8.21269360 8.65302020 11.30899180 0.45616047 -0.53763684 -0.53131562 +H 7.59374780 9.32197080 12.81958400 -0.35467715 0.16864089 -1.75954018 +H 6.55519680 9.24886120 11.30588160 -1.11221134 -0.22973988 -0.30694451 +H 11.62875760 8.70742760 7.19961080 0.56994665 0.16261576 0.20879863 +H 9.31181600 8.35107380 7.94924900 0.06129628 -0.38126462 -0.19951365 +H 9.66571520 9.24162180 9.50100660 0.27582175 -0.29448439 -1.77049944 +H 11.49027700 7.74773660 10.16818980 -0.16598736 0.09782056 0.61314336 +H 11.21924940 6.70814260 8.68299280 0.22916543 0.64523651 0.53570127 +H 12.83055160 7.39178820 8.99481060 -0.37557858 0.01866606 0.39314639 +H 9.82506380 10.43293680 6.64018780 -0.22717348 0.38352739 0.13699531 +H 10.05097380 11.33238300 8.13910720 0.23626604 0.75731475 0.43705638 +H 8.40234180 10.71388700 7.68033020 0.29087333 -0.04915739 0.21728500 +H 13.05952280 9.80994020 8.97091760 0.71965271 -0.44977506 -0.06655786 +N 9.43986340 11.13368420 11.65891080 -0.71726405 1.77923134 -2.16155024 +O 9.83658160 12.26891080 11.28189940 -0.30022443 -0.74371321 0.65580832 +O 10.12434780 10.27654160 12.17169860 0.71050759 -1.00988834 0.95383379 +O 12.12225060 9.96830220 8.86715060 -0.97060643 1.13205230 -0.33569509 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=1.0 energy=-135.61526658 stress="0.0008075952321373432 3.434206271998049e-05 0.00035702965114693555 3.434206271998049e-05 0.0009732415326478844 5.157177986952686e-06 0.00035702965114693555 5.157177986952686e-06 0.000174520234766866" free_energy=-135.61526658 pbc="T T T" +C 7.84084040 11.01694300 11.11616360 2.05182734 -3.18432295 0.60680648 +C 7.44329620 9.60525700 11.65493180 0.02710360 0.07108497 -2.35492307 +C 11.38777440 8.86370960 8.90067480 -1.83187063 0.50403476 -0.02912498 +C 11.20158540 9.01105160 7.42432860 -1.24725028 0.89101930 -0.63427050 +C 11.68879040 7.45680280 9.26067620 -0.74523012 -2.30708568 1.76617007 +C 11.02569280 10.46414340 7.00276280 2.22402063 0.77668935 -0.34511867 +H 7.10680600 11.71666780 11.25740960 -1.83530521 2.06068489 0.36875400 +H 8.15879620 10.93542280 10.09211380 -0.05972153 -0.07034655 -0.97545550 +H 8.19705940 8.81827740 11.37488900 -0.66657543 0.68162881 0.13207571 +H 7.28980100 9.60656560 12.69397920 -0.03826339 0.12895464 1.76746480 +H 6.44170260 9.36165680 11.20749420 0.71569385 0.01540370 0.06260124 +H 12.17012860 9.53406880 9.22350140 0.68709589 0.44092266 0.26161219 +H 12.05794760 8.57231360 6.96273880 0.94161867 -0.37696152 -0.72705272 +H 10.31095700 8.44423260 7.04256060 0.43058305 0.07349340 0.51551644 +H 10.87205240 6.72995760 8.92670480 0.69745719 0.88613238 0.19516834 +H 12.63972760 7.02356940 8.90011940 -0.03614618 0.48310515 -0.24085354 +H 11.73759120 7.32065020 10.38847640 -0.06038806 0.19994061 -0.85864433 +H 11.89435680 11.15311980 7.25283040 -0.35227980 -0.89020104 0.09224552 +H 10.21164340 10.97021320 7.43005500 -1.60162017 0.38946135 0.98952622 +H 10.92570080 10.63710880 5.94265980 -0.12486097 -0.38938491 -0.88660397 +H 10.32878880 9.52338280 10.52853180 -0.66377530 -0.25784680 -2.33920068 +N 9.09379460 11.51174260 11.76765400 2.09598230 -0.46276218 1.67230495 +O 9.17628060 12.72337520 12.06183520 -0.07097857 -1.27177184 -0.45182010 +O 10.03781040 10.64313960 12.04681300 -2.14944703 1.98267413 -0.78539500 +O 10.11377020 9.36681680 9.51024340 1.61233014 -0.37454664 2.19821711 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=1.0 energy=-135.61280569 stress="0.0004744585710035097 1.7862805903202956e-05 -0.00012398979452141063 1.7862805903202956e-05 0.00111132022330406 0.00011542966461940775 -0.00012398979452141063 0.00011542966461940775 0.000461975047189504" free_energy=-135.61280569 pbc="T T T" +C 7.73299920 10.94370940 11.16164080 -2.43080254 -0.13055169 2.14606726 +C 7.32705400 9.56021280 11.67395000 -1.44552576 -0.28680329 0.22864063 +C 11.34926520 8.90551720 8.85038580 0.60016179 0.36994699 1.83750176 +C 10.26145540 9.20756620 7.82874740 2.10750912 0.02543529 -0.59308744 +C 11.02063920 9.55840200 10.28148580 2.30854401 1.15776186 -3.01536470 +C 10.54634440 8.47460020 6.49472140 -1.14590145 -1.25293405 1.45818121 +H 6.85552920 11.67744200 11.31940560 1.15867173 -0.82565015 -0.65548449 +H 8.07691940 10.88122560 10.17312400 0.34424537 0.32529908 -1.76820991 +H 8.11033700 8.81070880 11.56891460 0.24108222 -0.11208815 -0.29491100 +H 7.05943540 9.52799840 12.76111880 0.11679740 0.37330213 -0.65109082 +H 6.39684880 9.21786300 11.10539240 1.05288925 0.32684551 0.46827068 +H 11.40464600 7.79224840 8.99263480 0.23695511 0.42213102 -0.14760536 +H 9.29821160 8.98005200 8.24581160 -0.76801347 -0.39965980 0.25389470 +H 10.30749080 10.28968980 7.68397160 -0.15812818 0.38324922 -0.23033727 +H 10.98647420 10.67515560 10.08766160 -0.22192244 -0.95117169 0.50987782 +H 10.13583300 9.14045160 10.61600360 -2.14593478 -0.65536939 0.94674594 +H 11.81691780 9.34163660 10.99211300 0.22016464 -0.02955548 0.21785456 +H 10.45085100 7.35175800 6.63546960 0.20889262 0.90135832 -0.02928140 +H 11.51568500 8.68210360 6.08933400 0.72746719 0.32967049 -0.25233156 +H 9.76273200 8.73861880 5.81534280 -0.50358484 0.26877551 -0.96473117 +H 13.30184480 9.31114620 9.05628740 0.60392367 -0.23216213 0.84616234 +N 8.81941620 11.52625300 11.94334020 2.73554182 1.91440560 0.89505458 +O 9.34751960 12.61767680 11.53519100 -1.24287979 -1.58801380 0.17700787 +O 9.23792120 10.94347460 12.96472760 -0.57642108 0.04254183 -0.51783539 +O 12.65076620 9.44312520 8.37385140 -2.02373160 -0.37676322 -0.86498886 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=1.0 energy=-135.73541354 stress="0.0005167749168544102 5.401772119030536e-05 0.0001996615515711812 5.401772119030536e-05 0.0005797981245888868 3.396290976511046e-05 0.0001996615515711812 3.396290976511046e-05 0.0002977764085471294" free_energy=-135.73541354 pbc="T T T" +C 8.18004740 10.79468680 11.17144300 1.96099582 0.09069831 0.40802649 +C 7.74817860 9.56191520 11.83206940 -1.58549725 -1.14914691 0.46558439 +C 10.47391220 9.25389240 7.99997900 -0.86387137 1.44154318 -2.33101490 +C 11.85019120 9.33362380 8.60658240 0.42593571 0.70604415 0.44694532 +C 9.99946060 10.68719620 7.43131680 -1.24077970 -2.07400817 4.68177795 +C 12.40151980 7.97637580 8.96327060 0.65889641 -0.16638672 -0.12737079 +H 7.64497580 11.68070880 11.41208240 -0.64931209 1.00484617 0.48929613 +H 8.20326840 10.70311360 10.11581240 0.17494825 -0.08403705 -1.34444578 +H 8.32752440 8.68537960 11.54076080 0.28946151 -0.06141672 -0.12203243 +H 7.74251680 9.62840700 12.91912260 0.14857382 0.07859996 0.30383775 +H 6.68240840 9.33388820 11.54905060 0.60895362 0.23899376 0.04715973 +H 10.50912340 8.57665860 7.06790880 -0.04860279 0.35299112 1.09720116 +H 12.54227120 9.88456340 7.88689900 -0.72989672 -0.47511733 0.71316452 +H 11.79069600 9.92458540 9.56101020 0.02521746 0.00436414 -0.66467870 +H 9.96444200 11.40338720 8.29189080 0.21720192 -0.31051902 -0.39470560 +H 10.59780540 11.04698940 6.71655880 2.56350761 1.37841342 -2.99404462 +H 8.99449580 10.62256600 7.08580540 -1.12039510 -0.22997450 -0.60049039 +H 12.45881660 7.32030600 8.09175060 0.31919619 -0.09187399 -0.34379400 +H 11.74696320 7.45795880 9.63805720 -0.61515548 -0.27889193 0.70872958 +H 13.38369540 8.04324920 9.46199080 -0.03779136 -0.04316741 -0.22859191 +H 8.72117120 8.50093500 8.44725380 -0.40100639 -0.16818186 -0.27483868 +N 9.66963940 11.14787280 11.53985560 1.00621791 1.46967045 -0.80073010 +O 10.23927540 12.06545560 10.83943840 -1.35697121 -1.72586605 1.10903055 +O 10.22663320 10.57010880 12.48576280 -0.57696061 0.14105801 -0.56579331 +O 9.49135820 8.78956040 8.94611560 0.82713383 -0.04863501 0.32177763 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=1.0 energy=-135.22770063 stress="-2.7407253001903248e-05 0.0003425803453092055 5.3125534909815115e-05 0.0003425803453092055 -0.0005381962318046079 0.0004360032788714626 5.3125534909815115e-05 0.0004360032788714626 -0.00036599873096837543" free_energy=-135.22770063 pbc="T T T" +C 7.82819200 10.80482640 11.32984520 1.72426907 -2.60670081 1.86961157 +C 7.55332500 9.37241300 11.78206720 -1.05284190 0.38442889 -1.22865067 +C 10.79207840 9.28200480 7.88363640 -1.71364665 0.60478483 3.31480491 +C 11.24994520 9.76679720 9.30493660 -1.01328668 -1.67662639 -0.63607377 +C 9.26430340 9.48667940 7.77808840 0.24810764 -4.78509996 -1.38760925 +C 12.71411180 9.69147680 9.45385980 2.05591966 -1.04693245 3.11398408 +H 7.11407120 11.47908100 11.66828820 -1.33554500 1.54361988 0.83132050 +H 7.91424580 10.87101500 10.29531100 0.30631009 0.26292608 -2.07274353 +H 8.24718240 8.65321860 11.38692240 0.74826000 -0.31048502 -0.38866873 +H 7.53509520 9.23963700 12.83562460 -0.04056516 0.10685241 1.25606270 +H 6.56756000 9.06003680 11.38358840 0.07562708 0.15519400 0.13109637 +H 11.23964800 9.94239460 7.22289900 1.25755751 1.43401824 -1.97333446 +H 10.88603060 10.76194040 9.48583260 -0.31321067 0.83038739 0.00274615 +H 10.75596260 9.09956460 10.04374240 0.03137715 0.14100004 -0.10188535 +H 8.70730500 8.78351560 8.47433940 0.53799917 0.78730268 -0.32685820 +H 8.95961940 10.45294760 7.87191300 -0.79321626 3.07842789 0.56131598 +H 8.91318960 9.14873440 6.74458700 0.30869891 0.33738740 0.80257551 +H 13.22380360 10.32668420 8.76926600 0.65785059 0.72648208 -0.85867590 +H 13.13745240 8.63832440 9.34965020 -0.57360735 1.02053038 -0.05765589 +H 13.06564320 10.03100960 10.54077180 -0.68826799 -0.50949691 -1.91831634 +H 10.95123900 7.72840140 6.85872740 -0.64591211 -1.09259193 -2.49061138 +N 9.19955020 11.26243120 11.89643280 -2.74719232 3.63246267 -3.96034385 +O 9.59283600 12.35120700 11.43979600 -0.15594077 0.63139803 -0.50958333 +O 9.79951800 10.63813760 12.67101700 2.50877991 -3.83144495 4.02712090 +O 11.22780260 7.96185560 7.71182500 0.61247607 0.18217554 2.00037200 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=1.0 energy=-70.10889387 stress="0.0003237582756269365 2.0357562066854995e-05 1.076338886494879e-05 2.0357562066854995e-05 0.00021729366505558238 0.00020273522643078631 1.076338886494879e-05 0.00020273522643078631 0.00048700188223343223" free_energy=-70.10889387 pbc="T T T" +C 9.09483220 9.77501880 8.66219520 1.77336010 -1.50525759 -2.16634384 +C 8.12073340 9.20250540 9.63277340 -2.30984704 1.11469388 -0.22166128 +H 8.77690940 10.69425360 8.12253600 0.03653043 -0.47835103 0.39942416 +H 9.47497880 8.96289800 7.89263020 -0.97060885 1.35272962 1.08563002 +H 8.44921740 8.34159760 10.18076760 0.36348060 -0.81332638 0.05859825 +H 7.84612280 9.95926380 10.39822420 0.12941821 -0.12175219 -0.20426353 +H 7.14856280 8.99880580 9.05932520 1.11891276 -0.06721849 0.69103298 +H 10.55574240 9.57138200 12.36550260 0.71855937 -0.94138217 -0.06439916 +H 10.30456260 11.00261540 12.04910680 0.30657831 0.92862718 -0.47170602 +N 10.40223340 10.11239380 9.35791460 -1.89189475 2.10004818 -0.14128003 +O 10.54220600 11.33185680 9.61624380 0.51222292 -0.44185212 0.04889905 +O 11.12766060 9.20780540 9.69922980 1.21462139 -1.14736895 0.46194842 +O 9.90397460 10.25426900 12.48685960 -1.00133344 0.02041007 0.52412099 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=1.0 energy=-70.06203942 stress="0.0003105256271631148 0.0002644854534130024 -0.00013196774765969675 0.0002644854534130024 -0.00032870170065085497 -0.00010670176919361026 -0.00013196774765969675 -0.00010670176919361026 0.00019723096436285236" free_energy=-70.06203942 pbc="T T T" +C 9.19951160 9.79393760 8.73015880 0.29634605 -2.30169361 2.35049512 +C 8.11511440 9.23850180 9.69065540 1.89452408 0.91546901 1.06275688 +H 8.83386720 10.59648580 8.19511680 -0.59187614 2.00328233 -1.28187625 +H 9.53544620 8.97242340 8.12682220 0.46922654 -0.33089526 -0.70531380 +H 8.47193740 8.40855280 10.30581100 0.36608854 -0.22735422 -0.10203937 +H 7.87910020 10.01745520 10.41673420 -0.43518374 0.23518540 0.08591406 +H 7.25510920 8.89634620 9.19083960 -1.30960862 -0.24333491 -1.00987368 +H 10.23537260 10.96334580 12.19266160 -0.27294859 -0.26494211 0.25436889 +H 10.70566880 9.56935480 12.57153860 -0.37220665 0.09200221 0.10661908 +N 10.44116940 10.25595880 9.55518000 -2.23073737 -2.67131499 -2.18823604 +O 10.44732500 11.40859380 9.86971040 0.51001746 3.04158539 1.21394880 +O 11.25823280 9.38140240 9.80547080 1.00579602 -0.44350831 0.56040291 +O 9.92261540 10.15619160 12.66471060 0.67056242 0.19551905 -0.34716661 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=1.0 energy=-70.12244012 stress="0.000345033870063572 0.00024171781997831535 -2.2059147250789795e-05 0.00024171781997831535 0.0002754766948101007 0.00015303479455190913 -2.2059147250789795e-05 0.00015303479455190913 0.0004191424910848381" free_energy=-70.12244012 pbc="T T T" +C 9.20679060 9.63363620 8.58482940 -0.71048895 -2.50224089 1.27689396 +C 8.15983920 9.22458500 9.70552560 0.40109628 -0.10723719 -2.44325911 +H 8.81497720 10.42454220 7.99614140 -0.31494037 0.94515242 -0.77349801 +H 9.44194120 8.71222640 7.98812860 0.09410863 0.89908269 0.20900281 +H 8.56301200 8.47148460 10.34844760 0.34163361 -0.60066069 0.59409660 +H 7.88200880 10.08481860 10.24170920 -0.33664342 1.25052755 1.04252875 +H 7.25248100 8.84329280 9.19414440 0.32287609 -0.01616265 0.08452309 +H 9.60183800 10.60560700 13.43003580 0.28618802 -1.16236220 -1.08387417 +H 10.15947460 10.55153920 12.00328140 0.26230768 0.25601542 -0.63982376 +N 10.45931360 10.10834320 9.22036260 0.09695417 1.61969586 1.31782858 +O 10.37285000 11.08219700 10.02531660 -0.58300125 -0.44737035 -0.59160053 +O 11.52932180 9.57700220 8.98732660 0.71271438 -1.02105130 -0.70767105 +O 9.80880680 9.95910500 12.68064260 -0.57280487 0.88661132 1.71485284 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=1.0 energy=-70.07917499 stress="8.014658205153608e-05 -3.202413475137385e-05 -4.102379172602142e-05 -3.202413475137385e-05 0.000465623421484893 0.0002577207310601146 -4.102379172602142e-05 0.0002577207310601146 0.00026973460627843413" free_energy=-70.07917499 pbc="T T T" +C 9.19280880 9.73896540 8.75322220 0.66427198 -0.03543195 -2.00201827 +C 8.22112760 9.23708440 9.77286600 -1.13564623 2.08466179 0.30331693 +H 8.89653400 10.67443440 8.18904160 -0.19769820 -0.90699191 0.51232118 +H 9.45984720 8.90061020 8.00287180 -0.10130069 1.28989678 1.01816028 +H 8.60953140 8.43026680 10.34888880 0.32884641 -1.03948720 0.36561571 +H 8.02559320 10.07535240 10.50216760 -0.11063447 -0.67525521 -0.45336268 +H 7.27740340 8.99352740 9.25173840 0.16375671 -0.15609565 0.29307868 +H 10.27330960 10.82939860 11.95226640 0.73110046 0.87998101 -0.92410403 +H 10.50813140 9.85510320 13.07648300 1.76474443 -1.05857023 1.25544891 +N 10.46940840 10.17696660 9.44173100 0.21004678 -3.10394525 -1.34760265 +O 10.49872120 11.28376900 9.94128020 0.41492635 1.22703858 0.73830172 +O 11.36522680 9.28807100 9.44267960 -0.25017651 1.31432960 0.48666502 +O 9.83986560 10.27379100 12.58504780 -2.48223702 0.17986965 -0.24582080 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=1.0 energy=-70.09347752 stress="0.00011721200868992235 0.0002140807171613423 0.00031376772914648186 0.0002140807171613423 -4.4964986422051285e-05 -0.0003254081623907815 0.00031376772914648186 -0.0003254081623907815 0.00023226145305639954" free_energy=-70.09347752 pbc="T T T" +C 9.19646600 9.74509800 8.64744160 0.60448425 0.07716035 0.62125161 +C 8.24736200 9.24243580 9.67448300 -2.07947237 -0.15752124 1.55590224 +H 8.84364200 10.63408820 8.09966180 0.10680700 -0.15006869 0.14811278 +H 9.53872400 8.95824920 8.00840460 0.22314441 -0.51478629 -0.80888893 +H 8.61285880 8.39376000 10.33317920 -0.04807085 0.77784964 -0.84148230 +H 7.98742320 10.09277900 10.37149740 0.18158710 -0.69746413 -0.41058964 +H 7.25986120 8.91673920 9.22564060 0.90157859 0.21393729 0.18949304 +H 10.52921500 10.55186200 12.06785460 0.22746279 0.08913699 -0.36450018 +H 9.70930920 10.59252340 13.32281940 -0.39704705 0.43112353 0.71548037 +N 10.45623900 10.14793180 9.42240000 -1.03002832 0.24142881 -1.78558296 +O 10.44111440 11.21394560 9.99466980 -0.62944804 2.32908083 1.47203039 +O 11.42967280 9.44353400 9.35966200 1.78217927 -2.12802873 -0.15738358 +O 10.04547360 9.97287180 12.67701940 0.15682321 -0.51184838 -0.33384284 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=1.0 energy=-70.0636672 stress="0.0004060471807878224 -0.00012429208953290452 -0.00018055585523121375 -0.00012429208953290452 0.0005623300941378959 -4.0213687532045655e-05 -0.00018055585523121375 -4.0213687532045655e-05 0.0004909682426942576" free_energy=-70.0636672 pbc="T T T" +C 9.14398760 9.74110960 8.62266160 0.89966194 -2.52438682 1.20129348 +C 8.07630780 9.20762200 9.66802780 3.22869118 1.46383140 0.65954959 +H 8.82023420 10.58495160 8.04912360 -0.24523644 0.59810685 -0.40645502 +H 9.48487400 8.85226800 7.99064880 -0.33939070 1.14219499 0.47659998 +H 8.54034900 8.38962840 10.28319580 -0.63592407 0.52600858 -0.52994381 +H 7.79106120 10.05693540 10.30874340 0.01736784 -0.24856737 0.14624881 +H 7.26482000 8.94661020 9.08493680 -2.02563001 -1.08925144 -1.09463168 +H 9.93412860 10.83549820 12.65360400 0.36650666 -0.09622139 -0.18084092 +H 10.65521540 9.54999680 12.05298240 0.05315647 0.42119906 0.05293802 +N 10.43357020 10.19304340 9.39143560 -2.16321064 0.33855873 -1.30464377 +O 10.50496140 11.42259060 9.53769840 0.70709215 -0.23781507 0.45797874 +O 11.19646820 9.31691540 9.78840660 0.53365847 0.02834869 0.38655423 +O 9.85036580 9.88116960 12.49224660 -0.39674285 -0.32200622 0.13535235 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=1.0 energy=-70.10041957 stress="0.0004373673606909245 0.00026554423805508074 -2.9587674282957557e-05 0.00026554423805508074 0.0005138007066842352 6.062799739987319e-05 -2.9587674282957557e-05 6.062799739987319e-05 0.000422489943500741" free_energy=-70.10041957 pbc="T T T" +C 9.13883060 9.75457080 8.61206360 0.07758863 -0.34110541 2.91428828 +C 8.21340560 9.26842000 9.73809120 -0.53410659 0.43328245 0.75079035 +H 8.73988120 10.56220260 8.08864120 -0.64948168 1.58734428 -0.94571282 +H 9.39361860 8.96582100 7.97885400 0.67194435 -1.47895236 -1.27410166 +H 8.65286560 8.40985220 10.31924100 -0.27659049 0.67091248 -0.52433883 +H 8.05097520 10.14022160 10.46502880 0.01414751 -1.12374036 -0.74655132 +H 7.21935640 8.94664680 9.31268380 0.77213216 0.28961930 0.32171573 +H 10.71907900 9.57106540 11.82522900 -0.57839617 0.11886758 0.55751393 +H 10.61849420 10.17099080 13.24534780 -0.27200137 -0.12666254 -0.19634167 +N 10.43508580 10.22722260 9.27098900 -1.17446916 2.53840298 -2.20233200 +O 10.69457300 11.46773940 9.13286140 -0.04386979 -1.92393542 0.67866999 +O 11.11651980 9.37219080 9.79719100 1.11841249 -0.65132237 1.00644444 +O 10.06125720 9.76426020 12.54823520 0.87469011 0.00728938 -0.34004442 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=1.0 energy=-70.1525582 stress="4.530929303147151e-05 1.3006037991988157e-05 -3.213563931190776e-05 1.3006037991988157e-05 0.0002491393987516111 7.000383012953774e-05 -3.213563931190776e-05 7.000383012953774e-05 0.00019075366974672062" free_energy=-70.1525582 pbc="T T T" +C 9.13541940 9.77274140 8.66561220 -1.54942088 0.43394924 -1.79712466 +C 8.17147280 9.22178700 9.68764700 -1.06514238 2.40674991 0.22621804 +H 8.75203920 10.64844620 8.07942020 0.05079817 -0.42628202 0.62956811 +H 9.33387440 9.01714800 7.89962440 0.44906941 -0.27938610 -0.04593161 +H 8.57782960 8.37631060 10.19251020 0.19153785 -0.82495039 0.52995532 +H 7.93970540 10.07145640 10.40979860 0.29228052 -1.05295428 -0.31602016 +H 7.20584740 9.02359060 9.19067200 0.24625804 -0.32579936 0.03596718 +H 9.98622760 9.52805280 13.37745720 -0.13714152 0.88743345 -0.69118809 +H 10.50449380 9.84992520 11.98627360 0.69716378 -0.30602984 -0.96620408 +N 10.39661520 10.19392340 9.23952680 0.19587540 0.14079711 0.10313779 +O 10.83122340 11.31101140 8.99141800 0.28894275 0.90208922 -0.33145672 +O 10.94170740 9.37700260 9.97524500 0.88117073 -0.98049732 0.97213769 +O 9.95019220 10.22777120 12.66623660 -0.54139186 -0.57511962 1.65094120 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=1.0 energy=-70.06730944 stress="0.0004566677609080738 0.0001829960730881238 -0.0003170579843727551 0.0001829960730881238 0.00017083864940141812 0.00027546149049387003 -0.0003170579843727551 0.00027546149049387003 0.0006550441919917447" free_energy=-70.06730944 pbc="T T T" +C 9.20485420 9.78039140 8.70112000 -1.62817611 -0.32208257 0.62880012 +C 8.18808760 9.27649140 9.81608280 -0.93156580 2.36131993 -1.72033641 +H 8.77640060 10.63796840 8.12709360 0.51913095 -0.33289741 0.55447493 +H 9.43644340 8.97650240 7.99174460 0.20250500 -0.14896996 0.14398819 +H 8.57902300 8.44653460 10.32241460 0.59506906 -1.37653124 0.88254522 +H 7.95447560 10.11052020 10.54499720 0.35655666 -0.75927652 -0.61715213 +H 7.22367780 9.01185840 9.29481180 0.75344954 0.07658320 0.40152675 +H 10.27935900 10.61488920 13.07199820 0.20756250 -0.39009119 -0.43319868 +H 10.70737580 9.54200020 11.92898700 -0.91393757 0.73289289 1.22263859 +N 10.46923160 10.19191620 9.39475180 -2.33147025 3.41031093 -2.37441779 +O 10.68306440 11.42605800 9.37332280 0.31059573 -0.38527939 0.36653634 +O 11.14817300 9.35747600 9.90165360 2.11327864 -2.52737029 1.69301873 +O 9.99732680 9.80106420 12.60418800 0.74700165 -0.33860838 -0.74842386 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=1.0 energy=-70.00382528 stress="0.0007077093843959804 -0.00012409228634276676 0.00015868900263508328 -0.00012409228634276676 0.0006258783937936239 -4.372913640758076e-06 0.00015868900263508328 -4.372913640758076e-06 0.0003887909559490185" free_energy=-70.00382528 pbc="T T T" +C 9.15457280 9.61367060 8.63759080 -0.16159309 3.37062580 0.04651001 +C 8.19141180 9.25556400 9.70524660 -2.36178737 1.00005669 0.13077821 +H 8.82339680 10.48714700 7.97493600 0.10432477 -0.87018359 0.84203333 +H 9.45798120 8.85824520 7.99668900 0.71553873 -1.89438038 -1.07715032 +H 8.58308800 8.51758420 10.35627940 0.56298795 -1.04426088 0.79178378 +H 7.94592740 10.15377620 10.35700820 0.12294412 -0.80953197 -0.74941779 +H 7.22590580 8.85019100 9.26343940 0.88299034 0.47449820 0.36845254 +H 11.14028220 9.87418380 12.17788240 -0.48244052 -0.05082260 0.19979784 +H 9.95846400 10.86645260 12.26160560 0.35039533 -1.28842573 0.41332053 +N 10.40311320 10.15348180 9.30724000 2.83991842 -1.78421168 -0.55074877 +O 10.40027420 11.27966920 9.80574320 -0.26344140 -0.14276505 0.02116475 +O 11.44900160 9.37002900 9.28698200 -2.45550194 1.71897072 0.18287919 +O 10.22706920 9.93874280 12.54675280 0.14566466 1.32043046 -0.61940330 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=1.0 energy=-111.75264186 stress="0.0006777911660312252 -0.0005325080199797159 0.00030002288371926296 -0.0005325080199797159 0.0003349575340401822 -2.452106059342144e-05 0.00030002288371926296 -2.452106059342144e-05 0.0004886174719046306" free_energy=-111.75264186 pbc="T T T" +C 8.60913140 10.01785060 7.75399080 0.53599686 -0.31964753 1.66760058 +C 7.57901520 8.98839360 8.20325980 1.09314899 0.28663423 -0.19865365 +C 11.13930720 9.59614560 11.51841360 0.53199027 0.41067050 -0.21800616 +C 10.25776580 8.45342500 11.92908340 0.11335898 -1.95896506 -3.60667166 +H 8.53849380 10.97221800 8.30053920 -0.18275545 -0.07091553 -0.12106035 +H 8.63010040 10.21770720 6.70407400 0.01614995 0.09775383 -1.00168927 +H 7.81419380 8.01115880 7.77219500 -0.29746446 -0.06748964 -0.33806612 +H 7.65196980 8.84378900 9.27724680 -0.15382632 0.16007971 0.44305717 +H 6.59788500 9.37175880 7.93150540 -0.38339836 -0.17537117 -0.09200691 +H 11.52975400 9.50890240 10.45962880 -0.38600291 -0.00271484 0.92778060 +H 11.96607120 9.73338840 12.24294780 -0.14203870 0.08925067 -0.37239676 +H 9.83850900 8.53509320 12.88278060 -0.49218879 0.12378232 1.82559068 +H 9.40765460 8.32194900 11.16284600 0.99816262 0.25308658 0.97984009 +H 10.88793900 7.51117680 11.79000240 -0.73174247 0.84352977 0.52667500 +N 10.09135020 9.61504340 8.09499200 -3.92012827 -4.17210419 0.58476459 +N 10.34191020 10.87608820 11.57674300 -1.36449637 -0.27453898 -1.55270762 +O 10.90930960 10.43024720 7.89374620 3.43736839 3.18537213 -0.63618738 +O 10.29392920 8.43776340 8.52480800 -0.15488530 1.09109119 -0.27877791 +O 9.32855760 10.95660840 10.80441960 1.27544139 -0.13776441 0.90674620 +O 10.68858320 11.74783540 12.35575480 0.20730994 0.63826041 0.55416887 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=1.0 energy=-111.188189 stress="0.0004174273618261001 -0.0006547123184685033 0.00014896863860166994 -0.0006547123184685033 0.0008179571296862604 -2.8279435245645048e-05 0.00014896863860166994 -2.8279435245645048e-05 0.001146507929370979" free_energy=-111.188189 pbc="T T T" +C 8.74843140 9.76230560 7.76431100 -1.69214367 1.20258432 -2.74468564 +C 7.82461960 8.74040760 8.40028600 1.79391709 -1.56039002 -0.44485173 +C 10.75647900 11.44055000 12.38286400 -1.09854471 -1.56844195 3.18910772 +C 12.13016880 10.79227000 12.60756200 -0.80509483 -0.09799895 0.51551810 +H 8.45460240 10.81278940 8.00894580 0.32238501 -0.49087466 0.19075478 +H 8.63916040 9.78287300 6.57492480 0.33383210 -0.29311849 2.04658774 +H 8.16779620 7.69578820 8.03889980 -0.63890219 1.30759264 0.67103625 +H 7.94162520 8.79740920 9.49255500 -0.21409789 -0.13386546 -0.06767078 +H 6.79732200 8.90326600 8.08591460 -0.29459762 0.16911252 -0.04547119 +H 10.69417220 12.36136460 11.84571980 0.22738228 0.73052371 -0.43822267 +H 10.17204820 11.53141820 13.41116260 1.22006316 0.26199594 -1.55234094 +H 12.04152480 9.77783160 13.07461020 -0.11083959 0.83387174 0.09725594 +H 12.54457540 10.58699380 11.63809480 0.75393557 0.17868026 -0.72444270 +H 12.74326720 11.48481400 13.21788140 0.00428067 -0.40152572 -0.29624737 +N 10.20788700 9.68243360 8.00350180 -3.05178614 -7.74982321 3.35572545 +N 9.81916360 10.50131240 11.70256360 -0.98664220 -0.15113224 -1.96176767 +O 10.86730740 10.59575900 7.76033900 4.03598284 5.07718601 -1.54337247 +O 10.60835480 8.55108480 8.56323560 -0.58138194 2.48235457 -1.35704016 +O 9.14741120 11.02296860 10.74897400 0.64789410 -0.81770468 1.20780200 +O 9.73533100 9.30830940 12.05280020 0.13435796 1.02097367 -0.09767465 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=1.0 energy=-111.29381855 stress="0.0006080708377292032 -0.0005848344669591623 -1.3630476013996271e-05 -0.0005848344669591623 0.0007100242540251153 -0.00015096771283507174 -1.3630476013996271e-05 -0.00015096771283507174 0.000892057093734369" free_energy=-111.29381855 pbc="T T T" +C 8.49249640 9.82918040 7.61573820 1.00861477 0.64962195 -1.28946059 +C 7.68431740 8.77453380 8.29914240 -0.21161751 1.40142524 1.93689221 +C 10.74287260 9.76807900 11.10993140 1.45718102 -0.92585691 1.99293598 +C 11.76357420 8.98163180 12.04982260 -3.45787687 -3.26640669 -2.64607148 +H 8.32175940 10.88242220 7.92071480 -0.27795451 -0.43009912 -0.05306872 +H 8.39113380 9.76185080 6.48610060 0.07544355 0.19086622 0.91524613 +H 7.89662020 7.78293880 7.96366600 0.27314182 -0.81134949 -0.27284864 +H 7.86926720 8.87310280 9.43386160 -0.50708573 -0.35864476 -1.39545048 +H 6.63836840 9.04117100 8.06679440 -0.00950519 -0.26172362 0.29433716 +H 9.90934220 9.15700260 10.77242400 0.12379367 -0.14962690 -0.30311369 +H 11.34527340 10.25390600 10.36267280 -0.00516178 0.32929927 -0.83540891 +H 12.55567460 9.53027000 12.35813020 2.36134393 2.13014104 1.20172769 +H 11.18050680 8.49239480 12.86070080 0.45320583 0.35948549 -0.09267788 +H 12.17571560 8.13224480 11.40788340 -0.41002921 0.79574536 0.62174981 +N 9.99689500 9.68791680 7.80597420 2.55193640 -2.87037817 -0.09802480 +N 10.15589640 10.82060780 11.94929460 -3.48364399 0.77587292 0.08138779 +O 10.76316360 10.66366440 7.68250480 -1.25173270 -0.34615052 0.22618887 +O 10.47907600 8.47525000 7.98675380 -1.69990398 2.87380777 -0.22425864 +O 8.89472860 10.87200160 12.09254460 0.47246385 -1.17934887 -0.73130012 +O 10.82670940 11.67057140 12.47945620 2.53738661 1.09331979 0.67121830 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=1.0 energy=-111.66442983 stress="0.0005287490211765797 -8.162653124641076e-05 0.00029372922678463296 -8.162653124641076e-05 0.0002323517052783598 0.0004132020411516419 0.00029372922678463296 0.0004132020411516419 5.790714880964515e-05" free_energy=-111.66442983 pbc="T T T" +C 8.59537760 9.74929420 7.60322440 -0.78560497 0.53492834 0.07401995 +C 7.70687060 8.63036400 8.13961280 -0.47324888 0.84362017 -0.87764489 +C 9.72105460 11.15662280 12.33882420 -1.40608308 0.87634565 -2.74803774 +C 8.61304020 10.34742680 11.54533920 1.01142140 0.66412130 1.18994105 +H 8.27716880 10.77908360 7.95337020 0.25702968 -0.86405968 -0.27757287 +H 8.61289160 9.77443940 6.49921180 0.00182024 0.05087466 0.18714732 +H 8.05301900 7.66658900 7.76856140 0.01369452 -0.27189898 0.00617480 +H 7.69054040 8.62910800 9.22258360 -0.07172753 -0.10331823 0.40410503 +H 6.67160120 8.82812120 7.74087920 0.65254073 -0.25486272 0.37339391 +H 9.55077940 11.14377920 13.36915340 -0.18179619 -0.28547066 1.87940930 +H 9.66801960 12.20497560 11.97596160 0.29397325 -0.31958813 0.14327015 +H 8.80441400 10.36138940 10.48797120 0.17073440 0.16307009 -0.66918244 +H 8.61664520 9.32675360 11.87726240 0.05450970 -0.87101557 0.22880558 +H 7.62075240 10.74910960 11.75707860 -0.09097417 0.31213184 0.05048298 +N 10.04505960 9.64661020 8.00389640 -1.78324091 -1.91890659 1.25823547 +N 11.07945320 10.63318700 12.05373380 -0.60504199 -0.11822380 -0.65867721 +O 10.78038620 10.43859140 7.49476500 2.09986787 1.92565319 -1.18373347 +O 10.35179280 8.76639420 8.82933420 0.10121369 0.03223403 -0.01067542 +O 11.43850980 9.69004720 12.74041400 0.52845931 -1.05253912 1.11780713 +O 11.69927680 11.07062020 11.08582380 0.21245291 0.65690422 -0.48726863 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=1.0 energy=-111.71068859 stress="0.0011252361110473646 -0.0001021912677256812 0.00022412278729963103 -0.0001021912677256812 0.0010700246762706976 -6.313858203066847e-05 0.00022412278729963103 -6.313858203066847e-05 0.0008043757056924845" free_energy=-111.71068859 pbc="T T T" +C 8.66154100 9.86198200 7.81406820 0.47918312 -1.39134023 -1.18589599 +C 7.79301060 8.71788580 8.33309140 0.32510127 0.33430352 0.28499525 +C 11.28301240 11.00016740 11.57196340 0.23402645 -0.71972003 -1.45045887 +C 10.66137060 12.37474560 11.59854900 0.55383619 0.71890548 -2.45572293 +H 8.39074200 10.84031240 8.15725360 -0.44537772 0.73505666 0.09138192 +H 8.74536040 9.81714860 6.68152640 -0.16371879 0.32385943 0.94297098 +H 8.21403620 7.72200240 8.04450760 -0.48210974 0.66158475 0.02443357 +H 7.82038520 8.80688560 9.43066180 -0.21528512 -0.30977556 -0.02836967 +H 6.74935320 8.89795060 7.99205960 0.43727763 -0.35416694 0.02565296 +H 12.14000440 10.86674040 12.25122580 -0.49615542 -0.12609712 0.23063380 +H 11.66208000 10.74146540 10.54280180 -0.37808769 0.24951627 0.57177104 +H 9.83463900 12.46878460 10.81272260 0.91683458 -0.13331826 0.96406614 +H 10.29888200 12.63650660 12.55794060 -0.56329847 0.32503746 1.25148444 +H 11.47363340 13.12516160 11.31291440 -0.85328611 -0.72328203 0.28830214 +N 10.10232900 9.73947560 8.22605420 2.46969628 -2.66007263 -0.13199388 +N 10.20691860 9.92126160 11.86033460 1.68988769 1.31266206 1.48375840 +O 10.80175080 10.76462920 8.24804900 -0.63115302 -0.03087143 0.16983411 +O 10.63042940 8.55319040 8.38397720 -1.76630259 2.67146941 -0.20028597 +O 10.43430300 9.27424940 12.90764960 -0.88918027 -0.29769796 -0.95963231 +O 9.20793760 9.92200700 11.14081340 -0.22188827 -0.58605286 0.08307487 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=1.0 energy=-111.41849559 stress="0.0008941862098104085 -0.00015717798320777997 3.4677032031748395e-05 -0.00015717798320777997 0.0007667872343478401 -0.000240494671434916 3.4677032031748395e-05 -0.000240494671434916 0.0002708346660203619" free_energy=-111.41849559 pbc="T T T" +C 8.72086240 9.92812040 7.86374340 0.53210321 -0.52376321 -2.06584054 +C 8.02104660 8.73113000 8.40644600 -2.29212779 1.32556152 2.19619916 +C 11.13616780 10.62632480 12.48677500 0.57822978 0.31626590 -3.69649747 +C 11.46421300 11.99518160 11.71982340 -3.38103399 -1.55128649 1.84880757 +H 8.45838500 10.86560940 8.29984420 -0.12329303 0.73528750 0.73425441 +H 8.50109440 10.02845600 6.74448520 0.54844794 -0.15299517 1.05606396 +H 8.19246140 7.81531360 7.93582880 0.64611405 -1.49981376 -1.08533328 +H 8.16714680 8.60403280 9.50619720 0.27078906 0.09720459 -0.49207879 +H 6.90530360 8.92206620 8.34109800 0.81922632 -0.09630874 -0.14876343 +H 11.04855660 10.76387680 13.50172140 -0.47078963 0.34885049 2.58892320 +H 11.88519860 9.86148400 12.24870500 0.13349151 0.07039014 0.10755477 +H 11.51769480 11.76526060 10.69401180 0.16572193 -0.02163621 -1.57273373 +H 10.61849100 12.70414060 11.95336480 0.68943382 -0.48557714 -0.38618986 +H 12.34683880 12.37789800 12.10622740 2.01111172 0.79499542 0.71958576 +N 10.25024240 9.75874160 7.99752220 -1.35254011 1.83449401 0.60587739 +N 9.83753960 10.00873660 11.95742680 -1.42233838 3.29800708 1.67694793 +O 10.85696460 10.71863200 8.55530000 -0.09805930 -1.30498415 -0.68290859 +O 10.69369940 8.70969680 7.56556100 1.02426083 -0.42062489 -0.08751205 +O 8.77542900 10.74264280 12.20730980 2.25432691 -2.25692870 -0.93478373 +O 9.90311360 8.94452500 11.37086280 -0.53307486 -0.50713818 -0.38157268 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=1.0 energy=-111.60007405 stress="0.0006697721187968542 0.0005048054000414484 9.875376905761926e-05 0.0005048054000414484 0.00033042825811280247 -6.52491733076224e-05 9.875376905761926e-05 -6.52491733076224e-05 0.0003227641592609114" free_energy=-111.60007405 pbc="T T T" +C 8.67074500 9.83663760 7.79537220 1.15153033 -1.66583568 -1.86262011 +C 7.83954680 8.72704860 8.36972040 -0.55334140 -0.25477301 -0.77596709 +C 9.78774940 11.42121740 11.63937680 2.85642423 -0.10798881 -0.34863997 +C 11.10501340 12.23610620 11.41578660 -1.71253608 0.27008036 -2.37788600 +H 8.44291060 10.79543240 8.13522740 -0.48694296 1.73088707 0.78566102 +H 8.64553940 9.85476400 6.65677220 0.08659522 -0.07489542 1.03274857 +H 8.12801420 7.71613700 8.02294420 -0.05710975 0.39658105 -0.11212628 +H 7.91200140 8.73939320 9.43106860 0.09492966 -0.03603173 1.24099803 +H 6.78036640 8.92382720 8.12059520 0.15664009 -0.17893566 -0.09411469 +H 9.20270540 11.41058000 10.76232980 -0.95364789 0.00587678 -1.04521212 +H 9.29811960 11.80079080 12.48584700 -1.07132009 0.54914821 1.36610015 +H 11.73986900 12.22063180 12.24556060 1.05308977 -0.12425716 1.54009442 +H 11.64170320 11.87637160 10.49703900 -0.36661483 0.11819734 0.68734977 +H 10.80079600 13.30007020 11.20304800 0.19568840 -0.70498282 0.20675178 +N 10.17671440 9.63273260 8.12055560 -1.74280153 5.55564131 0.74693543 +N 10.10823720 9.98128680 11.95860220 -0.20497216 -0.61673430 -0.59776685 +O 10.78993860 10.69493020 8.51925220 -0.71620190 -1.68185827 -0.49429363 +O 10.64298480 8.57586580 7.92337700 2.01809189 -3.83545671 -0.49744324 +O 9.50352680 9.09799460 11.27290780 0.90279624 0.93583137 1.12284303 +O 10.95567440 9.78273720 12.84754480 -0.65029722 -0.28049393 -0.52341222 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=1.0 energy=-111.34453391 stress="5.185540028571612e-05 -0.0003066731992098733 -0.00022654071048594347 -0.0003066731992098733 0.0004542934908365878 0.0005199221042085 -0.00022654071048594347 0.0005199221042085 0.00044438925194432603" free_energy=-111.34453391 pbc="T T T" +C 8.63445180 9.71290340 7.58761860 1.12302984 2.33738317 1.85068142 +C 7.88617800 8.73747020 8.40058920 0.20838988 -2.55736843 0.65280837 +C 10.21029600 11.28451160 11.09054140 -2.43997346 0.43238829 -0.11975302 +C 9.33214600 12.18145040 12.03718460 0.72482164 -1.97082753 1.08590273 +H 8.40018220 10.80128080 7.85710240 0.04618932 -1.18285696 -0.46884829 +H 8.58126020 9.59534300 6.53549920 -0.15002070 -0.20989558 -1.30885864 +H 8.17123280 7.64041160 8.08327000 -0.61379921 1.81977634 0.58893220 +H 8.05705120 8.80578360 9.51782340 0.07037945 0.09370440 -0.99933048 +H 6.81651480 8.89102460 8.23857100 -0.27839426 -0.12491504 -0.12341903 +H 11.11316800 11.77396640 10.78286240 0.56166263 0.32425373 -0.40918210 +H 9.54321700 10.94431940 10.25893060 0.66970525 0.40621122 0.22825797 +H 8.41909180 11.61201860 12.37244640 0.69802386 0.52240921 -0.31164321 +H 9.91522480 12.49369200 12.92539220 -0.05345627 -0.41103001 -0.01222673 +H 9.07529560 13.10622920 11.60073640 -0.57161556 1.10536412 -1.13283019 +N 10.20290840 9.69486940 7.90078320 -4.48644140 -3.96832272 0.48294328 +N 10.59669280 10.03738580 11.77572840 -2.92928323 -0.83650401 -0.17455930 +O 10.76603820 10.69578340 7.65632840 3.08773562 3.57936164 -0.74813943 +O 10.59918740 8.62443460 8.37856460 1.01663601 0.20571352 0.07382794 +O 11.68465320 9.98713260 12.26330200 3.16074452 -0.10324077 1.22121308 +O 9.72944780 9.13037160 11.88425480 0.15566606 0.53839540 -0.37577658 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=1.0 energy=-111.64679238 stress="0.0005480062488751053 -4.0343529646391405e-05 -1.3328262142121004e-05 -4.0343529646391405e-05 0.0005101695152634698 -5.609862160834746e-06 -1.3328262142121004e-05 -5.609862160834746e-06 0.0005359643555223197" free_energy=-111.64679238 pbc="T T T" +C 8.62876820 9.83907380 7.75242980 0.43668663 0.26646454 2.74071380 +C 7.80641740 8.75538960 8.35970700 -0.15210764 -1.63124880 -0.53627852 +C 10.41667560 11.46497120 12.21809900 -0.33596422 1.54205313 -1.31164711 +C 11.49430320 12.02228180 11.25144900 1.21993669 -2.27789255 1.06989844 +H 8.31378880 10.80167540 8.15871300 0.08068436 0.35725191 -0.23692512 +H 8.64875540 9.84490640 6.70941860 0.04463955 0.05277903 -2.01421322 +H 8.12094000 7.74258260 7.97036540 -0.07663446 0.74127563 0.56279635 +H 7.80511500 8.76820800 9.46146820 0.10796267 -0.02234250 -0.24518849 +H 6.78508300 8.86303180 7.99438440 -0.43786565 0.18010521 0.04529180 +H 9.49364620 11.99916600 12.04730720 -0.65828581 0.23138621 -0.10769577 +H 10.61761000 11.54545740 13.27188600 0.68154014 -0.11024262 0.61568527 +H 12.41854880 11.37267520 11.51398660 -0.95042802 1.10529302 -0.77884249 +H 11.22861500 11.88951200 10.18361580 0.00956503 0.04059092 0.45131938 +H 11.70762540 13.04982680 11.49470400 0.07942074 0.62531063 0.08065358 +N 10.10048460 9.71327180 8.18767880 -0.39066593 1.76998148 -0.88506061 +N 10.12823460 10.08537940 11.90424780 -0.32737595 -3.86656999 -0.27198639 +O 10.76521060 10.78392080 8.18285200 -0.33454711 -0.76207609 0.14569871 +O 10.52576160 8.60259940 8.42035980 0.70879043 -0.99641148 0.39111206 +O 9.05827860 9.75121840 11.32067160 0.60733494 1.23293960 0.34898418 +O 10.95966900 9.19043900 12.23572500 -0.31268638 1.52135269 -0.06431585 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=1.0 energy=-111.31168095 stress="0.0007171475011452121 -3.046124838323443e-06 0.00022031594108753584 -3.046124838323443e-06 0.0005930005953560848 0.0002797619714212223 0.00022031594108753584 0.0002797619714212223 0.0009328830670701546" free_energy=-111.31168095 pbc="T T T" +C 8.52258160 9.81053820 7.79509280 1.71637742 2.85374397 -2.64079077 +C 7.80702500 8.71414400 8.34923780 -2.57687033 -2.88685972 2.94642392 +C 10.06133120 11.38298960 11.67471800 -1.02125104 0.25405498 1.75172636 +C 10.76413300 12.15864320 12.78439140 -1.68183077 0.52513935 0.18546314 +H 8.29286020 10.81934540 8.11720180 -0.70063935 0.30605857 0.36166704 +H 8.46556120 9.82454740 6.65528640 0.13164610 -0.00117521 1.00376199 +H 8.18597440 7.69393240 8.00153780 -0.54832884 1.20497349 0.25950202 +H 7.85932360 8.72261860 9.51037780 0.16778978 -0.10771594 -1.56019827 +H 6.65891100 8.80957180 8.17791880 1.72305057 -0.18089820 -0.19272860 +H 10.28226160 11.72902820 10.66766220 0.18651371 -0.04867726 -0.32573878 +H 8.93872140 11.42516460 11.84837460 1.11141258 -0.33007861 -0.43435619 +H 10.50557780 11.75501340 13.78185500 -0.06571198 -0.00839534 -0.24221932 +H 11.80930020 12.06020800 12.67592120 1.52812442 0.28191286 -0.14073668 +H 10.40660820 13.22274540 12.77267400 0.50000914 -0.61076228 -0.10629055 +N 10.03921180 9.78525640 8.05071760 -0.83861946 -2.11202465 -0.42746357 +N 10.46514060 9.93257060 11.75174320 -4.04299479 -1.99354868 -2.93050053 +O 10.63650600 10.72901500 8.55218900 0.15045237 0.71876572 0.11995509 +O 10.52908080 8.69472800 7.71934740 0.78903158 0.18481930 0.07390754 +O 11.52841360 9.55177140 12.16475740 1.16904943 -0.00351991 0.71884919 +O 9.55473920 9.12375760 11.19893700 2.30278947 1.95418755 1.57976697 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=1.0 energy=-124.23332244 stress="0.00042406561247957015 0.0002132702135107825 6.072582681391228e-06 0.0002132702135107825 0.0005884887956542575 -6.846893068831878e-05 6.072582681391228e-06 -6.846893068831878e-05 0.000675254554307375" free_energy=-124.23332244 pbc="T T T" +C 8.48061400 9.52251240 7.47441520 -0.50272515 0.87790370 0.84202592 +C 8.06802000 8.84241800 8.80577660 -0.60478063 -0.87897962 -0.00029538 +C 10.73116520 10.70277360 11.55616560 -0.37711127 -3.11194805 -0.94296245 +C 10.37855740 10.15207860 12.94779060 -3.98082901 -0.17548210 -3.35679151 +C 11.58845880 9.66844760 10.73863740 1.11424433 1.62924466 -0.19985051 +H 7.86909400 10.47606220 7.29202900 0.82607115 -1.19148270 0.16834951 +H 8.42116880 8.81907140 6.61392340 0.13917716 0.37614496 0.41557477 +H 8.68822460 7.91033600 9.02974680 -0.69870754 0.92728011 -0.45334105 +H 8.14122700 9.48951600 9.71131360 0.03868421 -0.00809897 -0.64355530 +H 6.97002120 8.54860380 8.69558020 1.16978701 0.13232436 0.21439755 +H 9.79977800 10.86811040 10.98825720 -0.00309956 0.18337037 0.08145136 +H 11.25119760 11.59711360 11.60967560 1.11573087 2.18113074 0.25753908 +H 11.22015840 9.91623800 13.44764340 3.06891482 -0.79442198 2.14977560 +H 9.79713940 9.18336740 12.75587100 0.71464523 0.72612745 0.34115235 +H 12.57501560 9.44757120 11.24212780 -0.81889177 0.03609727 -0.20564163 +H 11.04051780 8.76166280 10.58796940 -0.40363491 -0.96150713 -0.00985266 +H 11.86870660 10.05055760 9.70841000 -0.35134199 -0.17113303 0.90248291 +H 8.62125800 11.22157560 13.24626580 -0.07360523 -0.14847800 -0.32730688 +H 9.96906300 11.95982900 13.88782800 -0.86334809 -1.76555066 -0.29690257 +N 9.95145160 9.95957680 7.61128660 -2.20315148 2.61684466 -0.29630895 +N 9.50085480 10.99903200 13.70628300 0.85972869 2.35908621 1.62797106 +O 10.18478680 11.15654500 7.90996120 -0.33941480 -0.63452809 0.12664073 +O 10.77803740 9.13851940 7.34941320 2.17365797 -2.20394419 -0.39455195 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=1.0 energy=-124.30253396 stress="0.00040640073731376724 0.00013154042897890226 -1.3703507912278233e-05 0.00013154042897890226 0.0005050821485560901 0.0005215983051748198 -1.3703507912278233e-05 0.0005215983051748198 0.0005159002504900364" free_energy=-124.30253396 pbc="T T T" +C 8.43835880 9.47715260 7.56085780 0.67210562 -1.22203233 -1.80245373 +C 8.10770140 8.78546180 8.83411400 -1.29818630 0.46816980 1.31273968 +C 9.84949680 10.14374540 12.51325160 4.40997716 -1.57201692 1.43833543 +C 11.25801200 10.76180100 12.09081200 -2.23971568 0.25402634 -1.24231722 +C 9.76112040 10.18787000 14.03302980 -2.40915590 1.92589328 0.07940790 +H 7.87628500 10.37629600 7.33325080 -0.15438860 0.38321608 0.18094860 +H 8.34039980 8.77547940 6.67248420 -0.04166682 0.56123769 0.74903795 +H 8.65645640 7.84775940 8.99432380 0.09450213 0.20554173 -0.05566445 +H 8.26218200 9.50599140 9.69582120 -0.06313066 -0.81865932 -0.55201533 +H 7.00546900 8.54700060 8.80787720 0.76079046 0.10297662 0.12144653 +H 9.10543400 10.62553340 12.00725220 -2.36230578 1.61306047 -1.21675909 +H 9.86099760 9.09274780 12.16705940 -0.09027160 0.02242768 0.02003520 +H 12.04402580 10.26328560 12.61456120 0.78306875 -0.57204232 0.48272297 +H 11.25290340 11.81057780 12.41702760 0.12519110 0.16063915 0.02783626 +H 10.52004660 9.69958920 14.59853000 0.94939809 -0.71450342 0.20452908 +H 9.73289020 11.27092660 14.40577980 0.15920884 -1.00387699 -0.44037712 +H 8.77187480 9.78895000 14.34790100 0.32962860 -0.06630848 0.12567297 +H 10.87507940 11.21058540 10.06794680 -0.58432721 0.70777748 -0.06399353 +H 11.47867780 9.71144400 10.26146500 0.35800614 2.03663685 0.94161511 +N 9.90935280 9.84825320 7.50479780 0.24032966 -3.93771541 0.85250194 +N 11.54948380 10.73668520 10.64638720 0.57980786 -2.78141340 -0.40801346 +O 10.19539520 10.99046620 7.30830540 0.93178697 2.66384001 -0.47181587 +O 10.73022140 8.87753960 7.69130940 -1.15065282 1.58312540 -0.28341985 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=1.0 energy=-124.08999786 stress="0.00038861993859896926 -1.3382494614915806e-05 8.712973225779329e-05 -1.3382494614915806e-05 -2.197167250039054e-05 0.0001627039095538898 8.712973225779329e-05 0.0001627039095538898 -0.00011144052889178196" free_energy=-124.08999786 pbc="T T T" +C 8.67298060 9.60149600 7.69124840 4.10279516 -5.98279546 0.58741014 +C 8.01494220 8.91686380 8.80240200 -0.40758228 -1.28653149 1.99118505 +C 10.95632940 9.86085920 12.50523120 -1.75796743 0.03422120 -2.21011536 +C 10.01548520 10.88163660 11.79806760 -0.63209742 -1.12987190 -1.85623845 +C 12.30768180 9.85387900 11.88321760 1.52760911 0.61933166 1.16604145 +H 8.29532340 10.45735640 7.43449960 -2.11646904 5.01483218 -1.75739275 +H 8.85387100 8.86031700 6.86596740 -0.53108514 0.73763944 0.08165711 +H 8.56338920 7.98438840 9.11832620 -0.27951318 0.73425518 -0.26678147 +H 7.88267420 9.55452220 9.69416280 0.19382980 0.07410418 -0.09144359 +H 7.00866600 8.59331160 8.54861000 -0.39279111 -0.10318717 -0.35620836 +H 10.93004020 10.09877360 13.53006840 0.29227015 0.05574008 1.77840871 +H 10.52521240 8.86393360 12.31940260 -0.25909148 -0.09150196 0.40419234 +H 10.05772160 10.62138460 10.66062380 0.03252002 0.59334069 1.57887168 +H 10.41407060 11.90173040 11.89981780 -0.18522869 0.06708529 0.05057025 +H 12.32293220 9.64671940 10.82327560 -0.18613996 -0.27084584 -0.56105399 +H 12.77904060 10.84928360 12.02291480 0.08095110 -0.18055224 -0.11133026 +H 12.95293560 9.12862140 12.42449460 -0.02475537 0.15145414 -0.37355022 +H 8.45832960 11.16568720 13.05988540 -0.42596160 1.20179452 2.97296890 +H 8.25013900 9.89159200 12.18749100 -0.22220693 -0.79910229 -0.13342647 +N 10.16059220 9.88140720 8.07213100 -0.67001638 2.77782667 -0.58637946 +N 8.54598140 10.85347940 12.15420760 1.77662172 -0.26333268 -2.70166593 +O 10.47836320 11.09494000 7.90197800 -0.00956801 -1.11090513 0.19250041 +O 10.90947500 9.01564240 8.48939900 0.09387696 -0.84299909 0.20178027 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=1.0 energy=-124.23246928 stress="0.0002845029468551337 -0.0005729948921246923 0.0002682592321097487 -0.0005729948921246923 0.0005085771440062197 -7.828985167525922e-05 0.0002682592321097487 -7.828985167525922e-05 -9.126031306522982e-05" free_energy=-124.23246928 pbc="T T T" +C 8.67255400 9.57785860 7.68562680 0.95119940 3.31534724 -0.31678150 +C 7.86292780 8.88168880 8.65286580 -0.90032649 -2.61209825 2.36449998 +C 11.00653120 9.73987300 11.95373640 0.85945927 1.97297613 0.01002634 +C 10.09533660 10.96752800 12.20719600 -1.69249181 -1.82010363 -1.49904008 +C 10.36073900 8.43314100 11.83017540 -0.18037536 -2.02959772 2.82473906 +H 8.25750960 10.58670180 7.41096180 0.04804922 -0.71658562 0.04628746 +H 8.88160580 9.02581100 6.79555840 0.41910278 -0.58064708 -0.70142475 +H 8.37292460 7.90112720 8.98547420 -0.75485132 0.99589808 -0.69331484 +H 7.71083760 9.40101000 9.62030500 0.01084014 0.30559863 -0.42327860 +H 6.85503400 8.65850160 8.23887320 0.41099197 -0.05742340 0.13417171 +H 11.56354580 9.96588500 11.05968820 0.47644786 0.10496138 -0.88671957 +H 11.76125360 9.73745560 12.72950260 0.50216276 -0.16072765 0.66427033 +H 9.51523180 10.70801320 13.09630140 -0.05968458 0.55599399 0.64162958 +H 9.30875060 10.89594220 11.40223860 0.34128751 0.29614047 0.28191506 +H 9.83917760 8.15266000 12.81029280 0.28981199 0.37301939 -0.79211664 +H 9.60358580 8.38485940 11.10281780 -1.04530812 -0.10848608 -1.42167245 +H 11.07058540 7.58192360 11.72338500 -0.14939078 0.46138174 -0.39077765 +H 11.13558600 12.45293140 11.36671940 0.98661490 0.34751084 -1.52552454 +H 11.30378000 12.28253680 12.97331040 0.73922614 0.60361494 0.40640307 +N 10.01646080 9.99137840 8.31670060 2.51383464 -3.45256179 -0.34859666 +N 10.64891240 12.29521280 12.20729860 -1.07672195 -0.62611388 1.70030841 +O 10.22270980 11.12138580 8.71352960 -0.43668699 0.88773416 0.16627358 +O 10.91511780 9.03860600 8.39213940 -2.25319118 1.94416812 -0.24127731 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=1.0 energy=-124.32237254 stress="0.0002187322455279707 0.00023091432317572363 0.0003152381537984305 0.00023091432317572363 0.0004795458253637251 -0.00015184546250495383 0.0003152381537984305 -0.00015184546250495383 0.0005143872837118858" free_energy=-124.32237254 pbc="T T T" +C 8.66156940 9.55233140 7.74680300 2.51592760 -1.60339569 -0.40858526 +C 7.97390540 8.81502660 8.84543100 -0.79816335 -2.01761947 -0.72759403 +C 10.13534920 9.66506600 12.22321540 2.37600450 1.14649881 1.70890895 +C 10.88757820 11.00575160 11.80588440 -3.12269742 0.48215430 0.08736830 +C 8.77790620 9.88243400 12.85202640 -0.75255770 0.66686987 -2.59443741 +H 8.18014540 10.44436860 7.41985420 -0.39436877 0.84840356 -0.29414383 +H 8.96824740 8.85943700 6.86328880 -0.68487131 1.04838114 1.21643589 +H 8.48407540 7.85058100 9.12126420 -0.16090699 0.76884566 -0.24827007 +H 7.81228520 9.37909860 9.73835260 -0.08492209 0.72712346 0.74392050 +H 6.97954240 8.51455300 8.44011200 0.23307306 0.08213031 0.32977157 +H 10.12492280 9.04412680 11.34118980 -0.10868875 -0.74521517 -0.32672753 +H 10.83972400 9.23346080 13.03934500 -0.85886189 0.00683389 -1.21455023 +H 10.91688400 11.66390580 12.68016440 -0.22036319 0.13632880 0.38321200 +H 10.20532440 11.53141040 11.06208320 0.58450620 -0.31014333 0.52939977 +H 8.75160500 10.58546360 13.64676720 0.35438837 0.68966009 1.21089119 +H 8.09064020 10.37392100 12.07580020 0.47792404 -0.69176388 0.66810604 +H 8.34190860 8.95154860 13.15734960 -0.49358651 -0.68582464 0.30952866 +H 12.19987040 10.48506940 10.39073920 0.02382100 -0.10578312 -0.61652506 +H 12.76288960 10.37202480 11.89759040 0.11524869 0.32625631 -0.14757248 +N 10.07034280 9.98259260 8.30424680 -2.34092241 4.59087353 -1.50962418 +N 12.18804420 10.97087780 11.28018320 1.65704801 -0.90854718 -0.00402602 +O 10.26037920 11.25490400 8.40262560 -0.36847474 -2.16530694 0.04005725 +O 10.87937700 9.14294600 8.52869920 2.05144366 -2.28676031 0.86445595 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=1.0 energy=-124.33933093 stress="0.0006472286803699689 0.0001144287762159811 0.0001783624578526867 0.0001144287762159811 0.0003174212776529363 -8.272283984135391e-06 0.0001783624578526867 -8.272283984135391e-06 0.0006676385400417896" free_energy=-124.33933093 pbc="T T T" +C 8.74468320 9.58608980 7.73311600 -1.65514163 -1.98721143 -1.11502777 +C 7.96111560 8.79169420 8.80362660 -1.10150635 0.37238251 -0.91635498 +C 10.88304980 10.00025780 12.63320500 -0.78159794 1.34359833 3.18150441 +C 10.12895780 10.82559000 11.58434000 0.36553540 -0.25851981 -0.98590048 +C 11.49545400 8.72179380 12.20254540 -2.33763935 -2.53788153 -0.81392356 +H 8.23812180 10.47696360 7.40665120 0.01514359 0.92692002 0.29419720 +H 8.77782340 8.99395440 6.79190100 0.17759573 -0.18286201 0.31078117 +H 8.52389700 7.89659640 9.04424140 0.12105449 -0.31424844 0.34035953 +H 7.78480480 9.42931740 9.69222240 0.06082296 -0.33245462 -0.16986770 +H 6.93482660 8.46535100 8.37294260 1.46033736 0.56713426 0.55674867 +H 11.65341300 10.65728360 13.17542480 -0.64285173 -0.50849214 -0.71280691 +H 10.14310520 9.74530020 13.50752040 0.84011632 0.45420526 -1.20827196 +H 9.36225780 10.17022360 11.12882180 -0.05930443 0.07215033 0.14217398 +H 10.82880560 11.02379240 10.73915460 -0.19170926 0.14239827 0.24746068 +H 10.65727460 8.07720700 11.64908200 1.36617531 0.94698287 1.05241212 +H 12.22014920 8.82165940 11.44299580 1.33248620 0.32658910 -1.01947511 +H 11.89085320 8.06550900 13.00963500 -0.15647161 0.49859085 -0.18930043 +H 10.18363120 12.70260680 12.35430820 0.66618918 0.64941685 0.08344537 +H 8.90422840 11.88891680 12.79237960 -0.30098634 0.04486826 -0.06981238 +N 10.12806620 9.85183680 8.08164140 0.16758746 1.36069721 1.30493124 +N 9.47565020 12.10005200 11.96463520 -0.09446895 -1.16303040 0.30249756 +O 10.47401960 11.03845480 7.98398880 0.47636389 0.35216761 -0.42835992 +O 10.81027420 8.97213060 8.60801280 0.27226970 -0.77340135 -0.18741074 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=1.0 energy=-124.46388708 stress="0.0005647957024539302 0.000213709334885334 3.774166918613921e-05 0.000213709334885334 0.0003391241033892385 0.00026320729844967665 3.774166918613921e-05 0.00026320729844967665 0.00048383234403516273" free_energy=-124.46388708 pbc="T T T" +C 8.70218680 9.39311460 7.34167380 0.70470046 0.52063243 -2.09946812 +C 7.80570980 8.69160240 8.28903780 -2.48923157 1.39779452 0.85954498 +C 10.45239220 10.85010180 12.95823900 2.52671149 0.16611222 -1.38986049 +C 10.74457140 9.86833100 11.75205400 -3.92542168 0.89084629 1.78418619 +C 11.76216920 11.62549960 13.35421120 -0.29117609 -0.81172396 -1.95283240 +H 8.17237660 10.13726920 6.65401540 0.38470176 -0.81667715 0.78427747 +H 9.29145180 8.69289460 6.69323140 -0.31682928 0.47687852 0.43934421 +H 8.32334820 8.08744100 9.00895320 0.56886105 -0.59507864 0.39167442 +H 7.24064880 9.50440160 8.92102760 0.65690990 -1.39553246 -1.05490491 +H 7.05230260 8.07776520 7.72477380 0.48388072 0.43449182 0.42736623 +H 9.70728120 11.54245800 12.64317280 -0.89652445 0.87393450 -0.32834442 +H 10.08236500 10.34073280 13.81307980 -0.48492930 -0.91710497 0.96556536 +H 11.43940160 9.18734260 12.10602120 1.85149343 -1.59441574 0.28303984 +H 11.04058000 10.43086180 10.90695800 0.72588470 0.57625185 -1.09998752 +H 12.55074780 10.90170240 13.63963200 -0.08999403 0.20507649 -0.07845181 +H 12.12381500 12.21192240 12.44024780 -0.27254312 -0.47829010 1.16392967 +H 11.56930480 12.26608120 14.18572920 -0.02615372 0.83511695 0.72071895 +H 8.77519880 9.73760340 11.07146880 -0.23330852 0.42095051 -0.12417498 +H 9.12707700 8.56873000 12.15144220 0.23602997 0.16955556 -0.08293522 +N 9.72974200 10.23166240 8.06408440 1.46899211 -1.09058306 0.01153862 +N 9.50913680 9.10226480 11.35881960 0.86054026 -0.35213547 0.10726610 +O 9.31828720 11.06212580 8.86137780 -0.51678791 0.90591643 0.49110811 +O 10.94677780 9.97081740 7.88978460 -0.92580621 0.17798346 -0.21860030 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=1.0 energy=-124.09906117 stress="0.0005835136138319064 0.00013044019447471894 -0.00020084436748260908 0.00013044019447471894 0.0004263263869491111 -4.200183620604733e-05 -0.00020084436748260908 -4.200183620604733e-05 0.0009357714127992848" free_energy=-124.09906117 pbc="T T T" +C 8.73920300 9.55137900 7.58298000 -0.62713168 0.62634352 2.48477819 +C 8.04383740 8.79058580 8.72053340 -2.19526346 2.32110362 1.45688397 +C 9.84275580 10.48566260 11.70395500 1.60620312 -2.30625821 -2.01550147 +C 11.01175900 10.32399880 12.63371860 2.06754108 -0.26330050 0.51609379 +C 9.32234060 11.81407820 11.54855220 -2.94270787 3.73365886 1.49503131 +H 8.22305240 10.46298900 7.35817720 -0.39776573 0.67490900 -0.29414379 +H 8.84921940 8.96017420 6.73974380 0.27342085 -1.38502677 -1.91858730 +H 8.57056180 7.93141280 9.05879920 0.56265736 -0.96320812 0.14165585 +H 7.82605600 9.47232720 9.68919900 0.83401925 -1.11253518 -1.99093588 +H 6.98896320 8.54183300 8.42166120 0.81202796 -0.14107382 -0.09792147 +H 10.20019120 10.17573400 10.68483200 0.00239392 -0.13355934 0.43598800 +H 9.11037980 9.73574540 11.95075320 -0.84067315 -0.42689369 0.32092338 +H 10.68245900 10.47398160 13.67245260 0.06417709 0.41483666 0.09960018 +H 11.83962420 11.09255440 12.37904180 -1.11505625 -0.88368211 0.46244479 +H 8.91065980 12.18993000 12.59745120 0.55466556 -0.41844014 -1.68243000 +H 10.08248780 12.57811160 11.27471460 -0.18311391 -0.37461581 -0.11410983 +H 8.41226160 11.94115780 10.83187660 1.42731591 -0.37122598 0.90101465 +H 12.11468980 8.77237160 11.73517320 -0.53677354 0.03550726 0.94711547 +H 11.03196400 8.25576260 12.89573980 -0.52546589 -0.60759925 0.02499738 +N 10.09865040 9.93876460 8.01750600 1.00854875 1.16802129 0.48404667 +N 11.70744240 8.97110780 12.68599880 0.43420667 1.61260580 -1.35846338 +O 10.38734480 11.17882820 8.06607140 -0.27322551 -1.96062187 -0.08729734 +O 10.83744060 8.99464020 8.36497120 -0.01000054 0.76105478 -0.21118316 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=1.0 energy=-124.02834261 stress="0.0004982043113333139 -2.559008131046622e-05 0.0001849653878060134 -2.559008131046622e-05 0.0002001142482280815 -9.342280249056548e-05 0.0001849653878060134 -9.342280249056548e-05 0.00030510017663091344" free_energy=-124.02834261 pbc="T T T" +C 8.59818480 9.37727900 7.57786500 -0.70739176 3.19274751 1.69251477 +C 7.98310940 8.69175340 8.81039380 -0.43215900 1.18373408 -0.85523389 +C 10.31893040 10.63694380 11.37381240 -0.46056094 3.05218951 2.72028864 +C 10.69216860 10.30996700 12.90948360 -2.20211898 -2.00920679 -1.95564072 +C 10.82397980 12.11505980 11.03080680 0.34952200 -2.84858613 2.10294170 +H 8.07393680 10.39694780 7.32594180 0.69879212 -1.78972073 0.31198015 +H 8.64353000 8.76005000 6.72476340 0.18835671 -0.91421506 -1.20852830 +H 8.53639360 7.80018340 9.01409540 0.46112155 -0.79355373 0.38155745 +H 8.00468400 9.38832380 9.68193420 -0.18527553 -0.49349427 -0.40797560 +H 6.94855200 8.41928580 8.51202120 0.23125499 0.12068298 0.42394684 +H 10.75465960 9.94438740 10.71018960 0.49961461 -1.17767685 -0.90867386 +H 9.19598140 10.65702560 11.32687260 0.65228246 -0.35344580 -0.18156926 +H 10.18042660 11.01510020 13.57979260 0.17513430 0.06149452 -0.02802194 +H 11.75365440 10.32132020 13.05779640 0.86017951 0.17003296 0.16852714 +H 10.36921380 12.82710380 11.69008060 -0.29636557 0.64516825 0.49346091 +H 11.90328500 12.10067600 11.15175820 0.46781312 0.29071860 0.16737181 +H 10.63136560 12.32104600 10.04761180 -0.67418037 0.81210722 -2.80054404 +H 10.60940800 8.18906840 12.70616300 0.68072226 -0.23581229 -0.47104350 +H 9.21818960 8.79724500 13.12726660 -0.89532975 0.33351914 -0.03395795 +N 10.03987840 9.82799300 7.88168800 0.53877427 -6.66134172 0.58620141 +N 10.20444860 8.91227980 13.27853220 0.84445795 1.26851008 0.72748081 +O 10.40532140 10.92306000 7.71525040 0.78234193 5.31476604 -0.71812073 +O 10.85233620 8.88259020 8.22191900 -1.57698589 0.83138248 -0.20696183 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=1.0 energy=-124.39971249 stress="0.0002636489476354242 -7.378331980713422e-05 -0.00016947553501587087 -7.378331980713422e-05 0.0006167231172719407 7.992507089265847e-05 -0.00016947553501587087 7.992507089265847e-05 0.00047088663647038535" free_energy=-124.39971249 pbc="T T T" +C 8.64292640 9.39722440 7.46997800 1.78692075 2.33050811 -2.32012010 +C 7.81351460 8.62745760 8.37306820 -0.66391730 -1.40648402 1.80495446 +C 11.32909440 10.31017060 12.14124560 -1.84299507 -2.99825974 0.74316361 +C 9.87396720 10.77765440 12.43576060 -0.27146379 -3.09289779 -0.15610547 +C 12.24933600 10.72506260 13.21508320 0.85491746 -0.09340850 1.61777778 +H 8.26348800 10.41944500 7.18416180 -0.14485768 -0.92017202 0.16672174 +H 8.94378580 8.86395360 6.51532300 -0.34285597 0.28602923 0.90209385 +H 8.31554280 7.68024160 8.66850900 0.07815804 0.41026409 0.12614084 +H 7.48297340 9.17390320 9.29801920 0.21270193 -0.28699806 -0.70392040 +H 6.94506480 8.25639160 7.83687580 -0.59310528 0.17157362 -0.20216750 +H 11.30988140 9.12290480 12.11459720 -0.03410106 1.89387241 -0.13674551 +H 11.63882620 10.61221320 11.15604960 0.22819136 0.40419376 -0.70429884 +H 9.86326680 11.82463840 12.49512440 -0.20187431 1.87007846 0.24813981 +H 9.47855460 10.32833240 13.39910520 0.72872184 0.58648846 -0.47975912 +H 12.35648240 11.80251220 13.22844640 -0.21153887 0.73669257 0.40267643 +H 12.01742540 10.32670260 14.26303860 -0.10679469 0.56478206 -1.17354858 +H 13.25837840 10.39800400 13.02281960 0.77959777 -0.45897222 -0.18911866 +H 8.85616720 9.36715420 11.25664320 0.28183385 -0.65699340 0.11278917 +H 9.09749680 10.81521560 10.56411960 0.10215855 0.32026538 -0.88969594 +N 10.00444960 9.80743160 8.09502240 -0.11763441 -0.50197783 0.92654458 +N 8.88086320 10.35846040 11.42974480 -0.29227425 0.92361758 0.59486351 +O 10.19471140 11.01670520 8.35317020 -0.02115715 -0.74497978 -0.36477638 +O 10.76033920 8.86918680 8.42043640 -0.20863172 0.66277762 -0.32560926 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2,4-trimethylbenzene perturbation=1.0 energy=-193.87335833 stress="-0.000199049009865567 -0.00019669923771740012 0.00012752562192424173 -0.00019669923771740012 5.9331167841242794e-05 0.00012723131604442896 0.00012752562192424173 0.00012723131604442896 -0.000338072003403434" free_energy=-193.87335833 pbc="T T T" +C 9.50508040 9.90546060 12.77569420 -2.53857285 -0.39657348 0.08263954 +C 10.57028560 10.83300980 12.54032760 2.66621272 1.18984784 -0.52970302 +C 8.13471580 10.59375680 12.66717380 -0.80992418 -2.56530867 0.37321734 +C 10.46641160 8.93566940 9.15037020 1.03220670 2.20028713 -0.74646639 +C 9.07505540 8.97080560 9.03904240 -0.31343749 -0.51065963 0.04415738 +C 10.53721560 11.19576500 8.13868540 0.31223063 2.07392153 -0.89478487 +C 11.14042760 10.11613800 8.67371500 2.31313867 -2.60419518 1.36058423 +C 8.44041380 10.09641560 8.46749140 -1.73907453 -1.39556251 0.81352902 +C 9.15957200 11.18093760 8.03732640 -0.53313525 -0.20231001 0.21545196 +C 11.27565780 7.81176540 9.70415460 -3.57012327 -2.29631518 -2.86742948 +C 8.28921920 7.78427220 9.50324880 -0.21266940 -1.53216328 -3.07680988 +C 11.34182300 12.41147780 7.63529160 -0.61555347 -0.36950510 2.73537082 +H 9.58049040 9.13788320 12.04775340 -0.17115399 -1.10934153 -1.18284123 +H 9.60069920 9.36640700 13.70416880 0.14492831 -0.08754194 0.97177872 +H 10.54380040 11.61321140 13.28240280 0.12337762 0.73134931 0.66487345 +H 10.48693340 11.37457280 11.57930200 -0.24664514 -0.21754850 -0.06462726 +H 7.97026020 11.34239440 13.40242820 0.05190352 1.07398808 0.83077361 +H 7.97286900 10.98149560 11.68795400 -0.04659091 0.61430014 -1.04887900 +H 7.29289980 9.84671640 12.83001160 0.73616083 0.51869438 -0.13551359 +H 12.06233720 9.55375800 11.86649480 -0.12009504 -0.67128846 -0.95018735 +H 12.17961600 9.75684540 13.49521740 -0.80938392 1.35427106 -2.05485031 +H 12.26997820 10.12203560 8.78341780 -1.06530568 0.01328431 -0.13921022 +H 7.28919280 10.04160260 8.46322740 1.62415060 0.37910779 -0.21316431 +H 8.61951820 12.02603560 7.70319120 -0.49915975 1.10391697 -0.62375402 +H 12.28217220 7.92972920 9.76149180 3.20567767 0.79911651 -0.02667707 +H 10.91581340 7.49359360 10.63633380 -0.65649945 -0.51156687 1.78573025 +H 11.07917240 6.85244000 9.01607140 0.46757070 1.58346583 1.14431858 +H 8.63130020 6.80781640 8.89222620 -0.63474674 1.75458592 1.20781575 +H 8.42057220 7.56845400 10.51840340 0.37659047 -0.44191088 1.91619657 +H 7.20100980 7.88186740 9.32445240 0.25491743 0.09521870 -0.02754189 +H 12.14823640 12.68041540 8.37514060 -0.61641636 -0.12397496 -0.40144062 +H 11.84024820 12.15244600 6.75255180 0.71502128 -0.18308466 -1.83816971 +H 10.65904080 13.26091480 7.53629640 0.15763837 0.16909849 -0.30546368 +N 11.93208440 10.27381240 12.54703880 1.01676189 -0.43560314 2.98107667 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2,4-trimethylbenzene perturbation=1.0 energy=-193.91627366 stress="-0.00017878181860934568 0.00023158203982201063 0.00022348987954973909 0.00023158203982201063 0.0003816640762706104 -0.00024063511163175752 0.00022348987954973909 -0.00024063511163175752 -0.00021455591445864144" free_energy=-193.91627366 pbc="T T T" +C 9.73897240 9.00080540 13.37444000 2.35260283 -0.20192150 -1.45194227 +C 10.91425000 10.02775580 12.98909260 -0.10018914 -3.36937124 3.72530731 +C 8.49314360 9.68886800 13.73604180 -1.52062771 0.96625359 -0.56065433 +C 10.40140600 10.55295300 7.50270740 -0.48838627 -2.32517600 -0.06353305 +C 9.82864300 9.22185440 7.68906740 1.34051739 0.79426683 -1.87890570 +C 9.26978500 11.28691240 9.48955160 -2.68461403 -1.21798526 3.51593114 +C 10.07232460 11.48219000 8.46925960 3.10127932 2.94402139 -2.96382530 +C 8.98653000 8.96212820 8.78571760 1.52101252 -0.07321826 -2.24442005 +C 8.72780680 9.99302800 9.62346280 -2.15806308 0.02173282 3.22870705 +C 11.32309360 10.88596940 6.34557920 -0.84362353 -1.18897519 0.89542275 +C 10.16429020 8.13269960 6.63368540 -0.73232845 2.25889331 0.91713761 +C 8.91530680 12.37180260 10.48098240 -0.45481042 0.90170184 0.50683088 +H 9.66345100 8.33602500 12.44635060 -0.32309393 0.48870693 1.00086544 +H 10.10170420 8.36016680 14.20709920 -0.01336348 0.11997651 -0.24538480 +H 11.01409820 10.65144560 13.88218080 0.19757853 0.47081973 0.04368624 +H 10.58875400 10.59247300 12.20404120 -0.60859212 1.67757335 -2.51365318 +H 8.56648260 10.38892560 14.58412920 0.18579311 -0.31922431 0.23568540 +H 8.12794300 10.35065560 12.90816160 0.09361276 -0.45785486 0.21141698 +H 7.71552940 8.94483940 13.92075980 -0.44138869 0.07750058 0.25438026 +H 12.14313580 8.80799100 11.94032500 -0.07915583 -1.31241200 -1.95521284 +H 12.56032980 8.75134740 13.52437800 -0.94781826 1.07010063 -0.98570911 +H 10.53190300 12.50771900 8.35468060 -0.32676556 -0.76240002 0.06239705 +H 8.63815920 7.94428200 8.83737320 -0.53598560 -0.31670148 0.55492375 +H 8.02269960 9.72660280 10.50227100 1.01518921 0.76155994 -1.08543249 +H 11.69315320 11.87551980 6.37221920 0.44552418 1.37456103 0.23121418 +H 12.15776300 10.20255400 6.28545700 0.62603010 -0.41813941 0.15419041 +H 10.81242540 10.75084260 5.41583660 -0.64262557 -0.05447810 -1.00780739 +H 9.80408700 8.37897640 5.64060400 -0.24003567 0.34155634 -0.45171678 +H 11.20720480 7.97637360 6.54780000 1.51229894 -0.17270847 -0.04610478 +H 9.71478940 7.23326520 6.90632640 -0.87874339 -1.89694373 0.56679872 +H 9.66330700 13.22793200 10.45002000 -0.69039306 -0.84740057 0.06988566 +H 7.90152100 12.81193000 10.22212100 0.81327307 -0.26873481 0.15729083 +H 8.80345540 12.02442600 11.55910960 0.29543226 0.17585939 -1.11266304 +N 12.17600260 9.36067400 12.74079360 1.21045954 0.75856103 2.23489344 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2,4-trimethylbenzene perturbation=1.0 energy=-194.27731397 stress="0.0004639420587905261 0.0005855653039872394 0.00025159142554378734 0.0005855653039872394 0.0004705205095450611 -8.664964161733948e-05 0.00025159142554378734 -8.664964161733948e-05 0.00039120170139983614" free_energy=-194.27731397 pbc="T T T" +C 9.39382520 9.68417600 12.78603080 0.44716457 0.55798877 -1.51330554 +C 10.65079220 10.58620140 12.62897860 -0.99889597 0.50616184 2.88196176 +C 8.12048660 10.39628240 12.34080620 -1.08212492 -1.60412981 -0.46434170 +C 10.47641520 9.03871540 9.02105980 0.61495792 1.42147224 0.22146453 +C 11.18660860 10.27707300 8.87199660 1.02737103 -0.85556380 0.01740978 +C 8.43417600 10.16622120 8.25322680 0.94039452 -1.23521572 0.91780294 +C 9.13312020 8.97936320 8.76461740 -0.63100241 3.59635707 -1.58297178 +C 10.54640400 11.37447620 8.38437820 -1.84952747 1.54516501 0.22379676 +C 9.14332500 11.36291920 8.15095200 0.44721127 -0.76143617 -0.42446315 +C 11.20233940 7.87782080 9.50003700 -0.55526247 -2.16384610 2.95671482 +C 12.66007880 10.38917720 9.20247000 0.60844414 0.15004987 1.73167333 +C 6.97676680 10.07429080 7.91194720 0.97332649 -1.57633438 -2.03962230 +H 9.53610120 8.81665980 12.15193480 0.08225563 -0.59780427 -0.50564303 +H 9.28491120 9.27772000 13.76147140 0.01593007 -0.19353407 1.44833958 +H 10.42784740 11.46383720 13.32627480 0.48180671 -0.47545260 -0.86646400 +H 10.68565260 10.93829900 11.62582880 0.19269998 0.47679709 -1.13262319 +H 7.93195940 11.27504180 12.92570560 -0.32449420 0.67308013 0.69631876 +H 8.19482120 10.74230600 11.30034220 0.05116508 -0.13157829 -0.14324972 +H 7.20147160 9.67870900 12.39683440 1.30588758 1.16993956 -0.01273842 +H 12.01726520 9.18590440 12.45402740 0.55160094 -0.67413406 -0.05889824 +H 11.91848980 9.72140160 13.99537060 0.01424365 -0.11858411 0.15281179 +H 8.58030820 8.09605720 8.78771520 -0.82464313 -1.73335081 0.29330709 +H 11.03698140 12.35735940 8.33603200 0.18364379 -0.31578092 -0.15888463 +H 8.62463080 12.24720060 7.77857900 0.07091312 0.15013997 0.02398202 +H 10.48159100 6.98763860 9.64162680 0.99270101 1.00918276 -0.18957550 +H 11.99276040 7.56100480 8.86555120 0.97558306 -0.38289767 -0.92981762 +H 11.72024280 8.01783580 10.53950560 -0.81194743 -0.01272390 -1.40908220 +H 12.82816100 10.23078720 10.36741720 -0.19131759 0.17994102 -1.96720597 +H 13.28029660 9.61808340 8.67898300 -0.24413742 0.46106909 0.27340248 +H 13.06620500 11.43050800 8.98853200 -0.42688299 -1.11213167 0.05311481 +H 6.69333520 8.99213880 7.69897280 0.28166827 1.01853333 -0.07574830 +H 6.38989200 10.32895320 8.73298600 -1.37808027 0.90794026 1.59431781 +H 6.75769140 10.69896880 7.01445380 -0.18538937 -0.28612427 0.52053260 +N 11.96138180 10.02327220 13.02193100 -0.75526319 0.40680461 -0.53231560 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2,4-trimethylbenzene perturbation=1.0 energy=-194.11895587 stress="-0.0004459072556203412 -0.00035756195201122734 4.967499148768006e-05 -0.00035756195201122734 0.0004930433135427761 -0.00048703279018662363 4.967499148768006e-05 -0.00048703279018662363 0.0007190390466593931" free_energy=-194.11895587 pbc="T T T" +C 9.57383060 9.71894620 12.63337200 -1.16307449 0.78275201 -0.37331402 +C 10.65843320 10.82045180 12.66783620 -0.94393304 -2.10414812 -2.21837453 +C 8.15125180 10.35102800 12.57416400 -0.28557754 -0.67785459 -0.67625204 +C 10.05654580 10.87521720 8.51167800 4.11378214 1.22962910 1.42849408 +C 8.85934860 10.29284400 8.25080580 -2.65894095 0.78036015 -0.52772034 +C 10.92726640 8.66565820 9.26033400 4.62604767 2.99811113 0.11344547 +C 11.16063580 10.07474040 9.02851440 -4.02244551 -1.19806986 -0.89799837 +C 8.70503340 8.94645980 8.49231440 -1.54579896 -0.77860178 -0.38978272 +C 9.73492820 8.16418380 8.97619100 -2.48188474 -1.18477863 -0.66472491 +C 10.32734440 12.40517380 8.33784040 0.43958764 -2.61406593 -0.77391615 +C 7.65934480 11.13951200 7.75155380 2.74615135 2.10236674 -0.32181196 +C 12.10658960 7.80565640 9.70717120 -0.37416597 1.30751605 1.77300950 +H 9.66533860 9.14144460 11.69440300 0.33937730 -0.17702706 0.33406720 +H 9.66389180 9.05953040 13.52274700 0.01278875 0.06765461 -0.31454436 +H 10.54160960 11.38279020 13.52308500 -0.49430637 1.76187266 2.08776908 +H 10.48735500 11.43720700 11.75435760 0.30499253 0.03488515 0.43297239 +H 7.97200740 10.99830040 13.41953020 -0.15016060 0.33554593 0.69284934 +H 7.99530000 11.00359440 11.67202900 0.28109862 -0.54558020 0.35863432 +H 7.34076620 9.56605220 12.56093740 0.59222156 0.56730603 -0.00229036 +H 12.19667880 9.73259380 11.79092680 -0.44022083 0.93502732 1.72140075 +H 12.19501260 9.68822820 13.50183100 -0.37455371 0.46468946 -0.69523447 +H 12.06401740 10.56583520 9.20530760 1.69687634 0.56420494 0.40024631 +H 7.71052400 8.49040280 8.26395260 0.68943565 0.16729294 0.20195157 +H 9.57669080 7.11180020 9.06827900 -0.22908840 -0.91898920 0.20485916 +H 11.32879420 12.67898820 8.66165340 0.31633403 -0.02466001 -0.05637044 +H 10.17276440 12.63695560 7.28826620 0.10690373 0.39352635 -0.44447205 +H 9.63910680 12.95472620 8.89769820 -1.40184771 1.14096405 1.08334101 +H 7.41845700 12.00127620 8.47026020 0.12920979 -1.10990586 -0.75282219 +H 7.98848340 11.65532920 6.76242980 -0.56040250 -0.59310649 1.28523707 +H 6.81668680 10.55509020 7.52696820 -1.41787035 -0.91501571 -0.12398229 +H 13.07672440 8.38005720 9.71292940 -0.72898022 -0.53472563 -0.24855065 +H 11.91073240 7.52844560 10.79040060 0.29958819 -0.05895018 -0.81307128 +H 12.16166040 6.90715440 9.12730380 0.27967286 -0.77239083 -0.45644182 +N 11.98107980 10.29973400 12.68342540 2.29918374 -1.42583451 -1.36660228 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2,4-trimethylbenzene perturbation=1.0 energy=-194.072049 stress="0.00017158520254947413 -0.00010296791743074223 0.00026755515867280346 -0.00010296791743074223 0.0005720618177179185 0.00031107238336254225 0.00026755515867280346 0.00031107238336254225 -7.768236559203698e-05" free_energy=-194.072049 pbc="T T T" +C 9.67702660 9.73112640 13.13842700 0.10522197 2.76701054 -3.83577032 +C 10.94520060 10.59236360 12.83438560 0.08696579 0.41601252 -0.43003244 +C 8.43784860 10.58819860 13.36418820 3.34102200 3.48147530 0.18747465 +C 10.40928220 10.67143480 8.69339560 1.19233683 1.77758748 -0.40561122 +C 10.71904180 9.93315460 7.57659180 -2.00114674 -2.96267563 -0.45094431 +C 8.55047260 9.21228880 9.26903700 -0.55982277 -0.17975531 -0.70945408 +C 9.34974520 10.34851860 9.50810960 -1.15282384 -1.16467429 0.10396592 +C 9.88965720 8.73101880 7.33563680 2.83790613 1.49268038 -1.57533913 +C 8.83744560 8.40443860 8.13034660 -0.36934399 0.31796744 1.20857269 +C 11.25118040 11.91811820 8.94215500 -2.20083900 -0.47085929 2.55387199 +C 11.80920620 10.30035720 6.67284980 2.11406777 -2.23068035 -0.81256022 +C 7.32365500 8.88144880 10.09238360 -0.07250465 2.20774823 1.05263890 +H 9.58037020 9.15561060 12.20830460 -0.34216152 -0.43512485 -0.00197354 +H 9.87177560 9.09466640 13.90268980 0.56759626 -2.13380602 2.66569802 +H 11.21627880 11.13215500 13.74325480 0.19176326 0.19664447 0.37607947 +H 10.73567660 11.43029560 12.08127760 0.00244334 -1.07853019 0.63525114 +H 8.66686080 11.29836720 14.23805840 -0.43254373 -0.83613878 -0.67407877 +H 8.22365120 11.32183840 12.53781500 0.16738117 -0.78602007 0.23800966 +H 7.60955860 10.05461480 13.58284180 -3.00228650 -1.87301279 0.74968636 +H 11.97563040 9.35279520 11.51086440 -0.11585984 0.23513307 0.04001356 +H 12.42636260 9.14121360 13.05554000 -0.10771679 0.39421791 -0.11337882 +H 9.10435080 11.02716580 10.30576400 -0.18911177 0.21549566 0.56757765 +H 10.20900180 8.10837080 6.44894160 -0.53698972 0.48183215 0.78798443 +H 8.24004220 7.52209560 7.90291660 -0.13084872 -0.04949992 0.10092212 +H 10.87157500 12.43470700 9.86820460 0.16022269 -0.26695269 -0.53762200 +H 12.24512060 11.67757880 9.17772120 1.81890612 -0.53815637 0.21588882 +H 11.25143220 12.65461220 8.19679880 -0.12715213 1.01329005 -1.62986264 +H 11.71527800 11.23048280 6.17688260 -0.17587968 1.51592920 -0.32227131 +H 12.82863020 10.23997940 7.15851440 -0.72874902 0.41572979 -0.07939322 +H 11.94747400 9.56637760 5.82510280 -0.44323359 0.30880503 0.58955157 +H 7.64074540 8.84555720 11.16542840 -0.42182794 0.01745759 -0.39927797 +H 6.51008820 9.71680760 10.01916820 1.19186555 -1.22040267 0.07648020 +H 6.86524380 7.94047460 9.85870960 -0.26055256 -0.70686299 -0.39087473 +N 12.16550960 9.87793400 12.37629140 -0.40630439 -0.32186460 0.21877757 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=1.0 energy=-121.81960415 stress="0.0004512762142534442 -0.0006641876470951436 6.904980297662823e-05 -0.0006641876470951436 -0.0003527450923093635 -4.030410827475233e-05 6.904980297662823e-05 -4.030410827475233e-05 -0.0004820939776379491" free_energy=-121.81960415 pbc="T T T" +C 7.85227680 8.38157100 8.95099160 -3.30339284 0.42577127 -1.60241513 +C 8.72217480 9.18111180 9.77606340 2.20169203 -1.52628800 2.51225296 +C 6.42077240 9.08525720 8.77719200 1.36262589 -1.79039859 1.62776481 +C 11.56465580 12.13264960 10.52319200 -2.42424960 0.03453170 2.93393003 +C 12.19138060 11.11856740 11.51550920 -1.10134927 0.75129444 -0.71145630 +H 8.23795240 8.19998700 7.96130520 0.54544660 0.28237968 -0.88431901 +H 7.67794600 7.38187860 9.28334200 -0.11032247 -0.99535673 0.95657943 +H 8.32765420 9.28711440 10.82161020 0.13329195 0.03232057 -0.57566002 +H 8.89432060 10.14365260 9.40424200 0.19853052 1.82783293 -0.72506902 +H 5.93746140 9.20882520 9.77161460 0.06508897 -0.08192495 -0.44478286 +H 6.53345860 10.01653620 8.32403020 0.33659718 2.05472082 -0.71076288 +H 5.80566820 8.52058920 8.11002520 -0.71930720 -0.75210779 -0.37597921 +H 10.59939560 8.46981420 9.13775280 1.60920492 0.14442633 -3.37171005 +H 10.05078360 7.58930780 10.29669380 -0.30439731 0.77958526 0.01965988 +H 12.19144240 12.97043380 10.41503000 1.31582815 1.55348600 -0.23851814 +H 10.58239260 12.51316600 11.00021340 1.24969973 -0.35085238 -0.28620434 +H 12.58975920 11.68803400 12.38537680 -0.25267672 -0.30300663 -0.12075645 +H 13.02176940 10.66030460 11.00572720 1.11888540 -0.47363713 -0.43158229 +H 11.98410820 11.31101900 8.86795900 -1.27449936 0.27241436 0.13903778 +H 10.93817600 9.57860040 11.18174320 0.00280774 -0.09346383 -0.58622735 +N 10.10208160 8.57195520 9.94482540 -1.99271967 -0.43868984 3.62165209 +O 11.13822800 11.64079840 9.30297100 1.39148488 -1.40674979 -1.97724631 +O 11.26666080 10.14986380 11.92165480 -0.04826954 0.05371230 1.23181238 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=1.0 energy=-122.13123889 stress="0.0006673216523819595 -0.00015387875893289283 -0.00011513089606056996 -0.00015387875893289283 0.000614742986018736 1.8758730847659615e-05 -0.00011513089606056996 1.8758730847659615e-05 -4.695716378786895e-05" free_energy=-122.13123889 pbc="T T T" +C 7.68201860 8.11209080 9.06662500 0.09280714 0.96601449 0.91891708 +C 8.88971380 9.04285640 9.04605880 0.36268579 0.69574241 -0.96940413 +C 6.33938620 8.88346360 9.09320420 0.73564154 -0.07037137 0.59951815 +C 12.35781800 10.98898560 10.59872540 0.00488782 -0.96726558 -2.03727448 +C 11.28326980 12.04578960 10.22650480 1.11322044 -0.67797824 0.99490010 +H 7.77212100 7.43738060 8.24034020 -0.22077407 -0.65618817 -0.91560158 +H 7.83318220 7.51035900 9.97160740 -0.42085630 -0.27490400 0.22108939 +H 8.83014900 9.73703440 9.89020540 0.09544966 0.13621651 0.25423056 +H 8.82996020 9.70595700 8.13108580 0.11890732 -0.45421099 0.55001588 +H 6.24800820 9.52226960 10.00191400 0.10770787 -0.34063522 -0.25940769 +H 6.23469320 9.55636340 8.24519420 0.08356816 0.19188120 -0.43591813 +H 5.50002440 8.19993300 9.07189500 -0.45955074 -0.32700897 0.05146283 +H 10.35710880 7.79612880 8.20701460 -0.18320037 0.76819923 1.24012345 +H 10.35733980 7.85461860 9.87356740 0.06811538 -0.65320507 0.75691801 +H 13.31696840 11.14636560 9.99920400 -0.82576128 -0.08615081 0.36566482 +H 11.98335420 9.93676640 10.38966900 0.16108150 1.04400628 -0.22191587 +H 10.99405260 11.90342820 9.19816520 -0.14138326 0.15770166 -0.73125267 +H 11.76520080 13.05901660 10.38756780 -0.64392240 -0.37449680 -0.09928952 +H 13.12309020 11.77300600 12.16724660 0.20995038 0.27867560 0.36363627 +H 10.46444860 11.59107400 11.91109980 0.04983709 -0.06027015 0.25850629 +N 10.23498300 8.42259920 9.05817200 -0.36216378 0.01832098 -2.00756838 +O 12.61381900 10.97516860 11.96766740 0.21094890 0.16744903 1.28576804 +O 10.12822460 11.79738480 11.02176680 -0.15719679 0.51847799 -0.18311841 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=1.0 energy=-121.91612769 stress="0.0005351101425833514 -0.0002027887910621046 4.896035117578468e-05 -0.0002027887910621046 0.000717342011535611 -1.7270449238101877e-05 4.896035117578468e-05 -1.7270449238101877e-05 0.0005111712837196832" free_energy=-121.91612769 pbc="T T T" +C 7.74588140 8.39465620 9.22729800 -1.30584908 2.46386730 -2.43340019 +C 8.67777720 9.60755800 9.12488540 0.45001450 -0.50942297 -2.47480890 +C 6.27619840 8.83783200 9.23007880 -1.39183476 -1.25767589 -2.22827194 +C 12.29571600 10.53801960 11.65021440 2.19823570 2.33404055 -0.68676394 +C 12.09366720 11.76207580 10.66203420 -1.18241935 -2.45737919 -0.82849637 +H 7.88111120 7.76079940 8.35161540 0.31075957 -0.35384017 -0.18007676 +H 7.93102280 7.87617060 10.07987760 0.78461428 -1.90467649 2.78442763 +H 8.52937120 10.31855000 9.90379160 -0.16763153 0.67354950 1.03667097 +H 8.43830580 10.15686020 8.15859240 0.07499740 -0.36233823 0.81290033 +H 6.01906980 9.46724560 10.03765460 -0.16428298 0.98134136 1.31696939 +H 5.98817680 9.43063700 8.27320740 0.48108884 -0.90410978 1.20295445 +H 5.53102560 7.94478600 9.30113100 1.17545324 1.16589327 -0.23306870 +H 10.28181140 8.54583340 8.33892160 -0.01331524 0.30717795 0.17760786 +H 10.40027180 8.86897720 9.97881660 -0.09346840 0.32971817 -0.93665490 +H 12.68802420 11.02089840 12.60997280 -0.22694409 -0.74935364 -0.51437838 +H 13.06762580 9.85351040 11.19469600 -0.31512408 0.62801516 0.44340966 +H 12.96154620 12.38167960 10.71112860 0.79193885 0.80634664 0.06299579 +H 11.16757660 12.31581200 10.94109200 0.25088746 0.10290817 0.30580720 +H 10.42949580 10.34620760 12.25884940 1.92663249 -1.52893358 -1.13696525 +H 11.22750300 10.56442120 9.22140800 0.83248692 0.97610596 -0.02914774 +N 10.12736440 9.28317660 9.04585140 -0.20915393 -0.72920349 1.19864935 +O 11.18335260 9.76026020 11.82207500 -3.71120167 0.40255274 1.64305056 +O 11.95503720 11.31907080 9.28611560 -0.49588413 -0.41458333 0.69658987 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=1.0 energy=-122.02628117 stress="0.00045813877850338933 0.00026195909648864604 0.00023255009164592602 0.00026195909648864604 0.00042952046051975446 2.008776035187044e-05 0.00023255009164592602 2.008776035187044e-05 0.00028781470408034557" free_energy=-122.02628117 pbc="T T T" +C 7.68630620 8.17379440 9.09597280 0.45247374 -0.85446529 -2.42578651 +C 8.91654820 9.08849520 9.19669280 -2.25218502 0.57758214 2.46751735 +C 6.35183640 8.90407660 9.15619180 0.56159958 1.61654449 0.23784042 +C 11.72450980 10.56790520 11.38711500 -1.04320423 0.06327923 1.33327776 +C 10.91149880 11.83423180 11.31462700 0.38342429 0.49975768 -3.57615338 +H 7.78121520 7.62252720 8.04733460 -0.28319482 0.73009935 1.70709274 +H 7.77577760 7.38842440 9.84981100 -0.14340670 -0.23898740 0.27437053 +H 8.76768120 9.65989700 10.17919700 0.48645381 -0.54014789 -0.75076770 +H 8.80974120 9.86297500 8.47212440 0.32562844 0.75541011 -1.07598235 +H 6.23572440 9.45442180 10.13628800 0.10073557 -0.36612711 -0.67264036 +H 6.28122700 9.68615820 8.33688520 0.05511656 -0.66388342 0.67710162 +H 5.50571980 8.24884920 9.05906000 -0.56329426 -0.55210221 -0.11220190 +H 10.33146240 8.07210960 8.26397880 0.47064775 -0.69866764 -1.40647304 +H 10.21437640 7.63651860 9.84218600 0.00129482 0.99854986 -0.77984987 +H 11.10152360 9.79263800 11.82973820 -0.42968478 -0.60560911 0.38122061 +H 12.53870820 10.72585120 12.07125080 0.81982784 0.19750151 0.60351715 +H 10.70331540 12.29901980 12.23018240 -0.54866720 0.47261495 1.72296449 +H 9.93677920 11.64658600 10.70394080 1.13687136 0.35529269 0.80193661 +H 11.50255700 9.58207940 9.65453220 1.44472396 1.12364596 1.21139766 +H 12.22188540 12.32523040 9.91414240 -0.08316887 -0.06699672 0.07675111 +N 10.18656240 8.45192020 9.16673460 0.92353648 -0.59308513 1.87800618 +O 12.24359060 10.17663660 10.18378140 -0.92394490 -1.65171410 -3.00737553 +O 11.76219480 12.83965820 10.61157720 -0.89158342 -0.55849193 0.43423642 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=1.0 energy=-122.32083312 stress="-1.5096007322790167e-05 -0.0003058792667660427 -6.476878307473053e-05 -0.0003058792667660427 0.00017403720437561389 -0.00010049197941710473 -6.476878307473053e-05 -0.00010049197941710473 0.0003415567315710516" free_energy=-122.32083312 pbc="T T T" +C 7.80066500 8.09108080 9.02563700 -1.24402923 1.36061650 -0.53429705 +C 8.91677000 9.03996720 9.29306660 0.22812872 1.56305068 1.31530151 +C 6.47969120 8.88999160 8.80223020 -0.56730108 -2.44638809 -0.45191196 +C 12.19233720 10.84559280 11.23411800 -0.59768466 -0.48822918 0.08696722 +C 10.96255000 11.63767340 11.64575100 -0.70365279 -0.70964338 0.66631055 +H 7.99145880 7.51427300 8.13513620 0.24088453 -0.57267755 -0.58961157 +H 7.68990680 7.42059640 9.86676960 -0.14711787 -0.50720473 0.43718835 +H 8.63423560 9.65439420 10.22521560 0.47321436 -0.72457689 -0.78738236 +H 8.98466620 9.84400100 8.53018200 0.14422264 -0.41576813 -0.13634191 +H 6.18840260 9.43237320 9.67360860 -0.23713184 0.56505006 0.97137237 +H 6.48364700 9.58027360 7.96461200 0.31399219 0.18186817 -0.41041063 +H 5.66418280 8.11738220 8.59920060 0.60572561 0.92483183 0.16268294 +H 10.54925440 7.95268680 8.66911280 0.01902788 -0.28773593 0.24057668 +H 10.17742540 7.78382760 10.34766920 0.24055651 0.62321468 -1.45243128 +H 12.33104940 10.01822740 11.96653280 0.05006302 -0.08937917 -0.36717356 +H 13.02852220 11.49360900 11.31081860 1.24634601 0.74953843 0.02423331 +H 11.07974760 12.10297360 12.64218180 0.24031726 0.03048721 -0.11412142 +H 10.08552920 10.94498440 11.76523160 0.19039535 0.06496425 -0.12414509 +H 11.45778780 9.74352680 9.85837140 -1.53156180 -1.81520184 -0.57028344 +H 10.94578300 12.22084480 9.88070260 0.24187189 -0.22176678 -1.14841521 +N 10.23648960 8.44088900 9.51233320 -0.19493655 -0.37311826 1.30318997 +O 12.12306320 10.42329640 9.85322600 1.34124745 1.74343419 1.07557867 +O 10.67296000 12.63238080 10.70281340 -0.35257760 0.84463392 0.40312389 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=1.0 energy=-121.80672748 stress="2.5651953390431098e-05 0.0005824381518774438 0.00011594699210330658 0.0005824381518774438 0.0001461483378050301 0.00033095127785302413 0.00011594699210330658 0.00033095127785302413 7.223918917391808e-05" free_energy=-121.80672748 pbc="T T T" +C 7.48955340 8.14853080 9.05073980 1.84358018 -0.25735316 -0.71932246 +C 8.81675360 9.04345560 8.81599060 -3.52449382 1.66519742 1.42733545 +C 6.24224460 8.99263320 9.22587860 -0.28334142 -1.74347691 1.67005690 +C 12.71023220 11.70117940 10.82938600 0.68496270 1.19705432 -1.11202646 +C 11.60092360 10.85597180 10.28542700 0.14453687 1.17465894 -1.68450579 +H 7.43478500 7.44374920 8.16638860 -0.19150525 0.56217645 0.47226202 +H 7.73453820 7.48128480 9.90052400 -0.35000500 0.19356633 0.11594813 +H 8.87043080 9.78268720 9.68377500 -0.10015414 -0.61483920 -0.75844025 +H 8.58339560 9.65778240 7.92452900 0.25548640 -0.01386342 -0.08562964 +H 6.34377700 9.61354620 10.14331640 -0.24529674 -0.15990939 -0.33125893 +H 6.10477360 9.61008180 8.38856980 -0.27073671 1.21260074 -1.38402671 +H 5.32631080 8.33215940 9.30651880 0.66171121 0.63641164 0.11284413 +H 9.94287640 7.63694920 8.02988300 0.38349068 -0.02934304 0.13679614 +H 10.34097400 7.97663440 9.63728500 -0.46334732 0.56554431 -1.31844670 +H 13.26456080 12.28312240 10.01389960 -0.59713823 -0.72198503 0.49561216 +H 13.43854260 11.06427260 11.30505340 0.51890980 -0.31729335 0.54505118 +H 11.92059740 10.19229120 9.50651380 0.68059539 -0.67598131 -0.63936839 +H 10.88061420 11.49142800 9.75442860 -0.34847972 0.60087915 -0.18920975 +H 11.70606300 13.26183420 11.42980720 -1.80485027 2.10455055 -1.45447006 +H 10.84834580 10.70581600 11.98794600 -0.19501871 -0.24933867 0.22247660 +N 10.03520220 8.40293840 8.71012120 2.26302518 -2.02359942 0.63546590 +O 12.24928080 12.62711680 11.81585160 1.69483115 -2.22498434 1.88102562 +O 10.95588400 10.10430160 11.22449780 -0.75676224 -0.88067264 1.96183090 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=1.0 energy=-121.80093225 stress="0.000616383947424531 -0.0002702812189231516 -0.0001989895407666156 -0.0002702812189231516 0.0006335477230301625 0.00036409589456418563 -0.0001989895407666156 0.00036409589456418563 0.0006513785411990953" free_energy=-121.80093225 pbc="T T T" +C 7.56816620 8.11451000 9.13168280 -0.49127259 0.91335005 0.42903397 +C 8.79009900 8.99674720 9.09502500 0.48155763 2.71065441 1.88528496 +C 6.22609160 8.91752060 9.25844280 1.11842163 -1.21093703 -0.34157680 +C 11.01824620 11.54845460 10.27972980 -1.36004382 1.08550261 0.19522852 +C 11.35909080 10.74598500 11.48680540 -0.11505258 -1.36802473 1.83145792 +H 7.62474900 7.54457160 8.23032800 -0.48452865 -0.84518182 -1.00612526 +H 7.64473380 7.42227980 9.96849020 0.09540842 -0.33872656 0.31129601 +H 8.77866120 9.62160580 10.08154320 0.00221189 -0.72740677 -1.16344477 +H 8.72434520 9.82498240 8.32054820 -0.12098610 -0.89628068 0.32158466 +H 6.19854280 9.49937180 10.17867400 -0.08392388 0.04874372 0.30641360 +H 6.14817640 9.59104300 8.42005200 -0.16787529 0.54196570 -0.52447046 +H 5.39483420 8.20421400 9.20020580 -0.17844440 0.13620255 0.19823045 +H 10.20165160 7.85137220 8.13023700 0.11298475 0.79921746 1.32416014 +H 10.32456280 7.79866760 9.77906260 0.05910685 -0.56428316 0.71400123 +H 9.90023920 11.85703820 10.35774980 1.36072405 -0.32725579 -0.27134625 +H 11.18527000 10.97642260 9.38004280 -0.10989159 -0.48789184 -0.52371791 +H 10.76921720 9.78537880 11.54407240 -0.03635870 0.89675443 -0.12888746 +H 11.14404820 11.32754280 12.46378580 0.22037991 -0.45538120 -1.04295347 +H 11.68757260 13.36095060 10.91130040 0.56900077 -1.86051876 -2.15486437 +H 13.19719080 11.00703700 11.11706480 0.71212844 0.30742151 -0.18163368 +N 10.13953460 8.43584620 9.02573480 -0.38126438 -0.58865744 -2.47838216 +O 11.88884440 12.68953700 10.11941020 -0.64675352 1.85041533 2.34131237 +O 12.71634600 10.25550560 11.48849980 -0.55552886 0.38031800 -0.04060125 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=1.0 energy=-121.72461203 stress="0.00012859536041483598 0.0003353440831833664 0.0001600069659436139 0.0003353440831833664 0.0001674577300135823 0.00014236032222596768 0.0001600069659436139 0.00014236032222596768 0.00010801108801200154" free_energy=-121.72461203 pbc="T T T" +C 7.35678960 8.03609420 9.07404060 0.78071475 1.10447648 -0.70673441 +C 8.62592420 8.86032040 9.25836440 1.44413295 -0.39496191 0.79384694 +C 6.11330200 8.88475960 9.18757960 -1.14519695 -0.22481938 -2.11262280 +C 11.97860500 11.11921000 10.00365740 -0.85771374 -4.79874518 2.48716222 +C 12.67785820 11.02412460 11.37005560 -0.18324591 0.98480066 -0.49802838 +H 7.43404680 7.57625920 8.09445540 -0.16582606 -0.23509000 -0.64290121 +H 7.38725580 7.22708500 9.75634840 -0.18601786 -1.07571076 1.17436417 +H 8.66873260 9.30598740 10.28445160 -0.43984383 0.08555411 -0.41664651 +H 8.72991560 9.64646780 8.52302160 -0.42621332 0.69081965 -0.29861976 +H 6.05955540 9.41469140 10.11009980 -0.11536255 0.42132328 1.15789227 +H 6.12259260 9.70140480 8.37206060 -0.19775210 -1.10767723 0.87268325 +H 5.17853400 8.22874960 9.06882580 0.96833503 0.98384528 0.09584826 +H 10.11160500 7.71699860 8.24325240 -0.30731372 0.81112356 0.60594603 +H 9.94771520 7.37223200 9.76684260 0.02098872 -0.93800378 1.16968853 +H 11.86105620 10.05167900 9.61782660 0.29883831 0.81637339 0.05086397 +H 12.50713960 11.66636220 9.34235020 2.14816725 2.06954574 -2.30208089 +H 13.68755620 10.67678020 11.25642120 0.82368101 -0.55559165 -0.20670693 +H 12.17003440 10.37389340 12.09650600 -0.35774144 -0.26442864 -0.09035460 +H 10.01673840 11.01405140 10.39432900 1.76258930 1.35167751 -0.59801782 +H 11.94767340 12.75792680 11.83688400 0.01372881 0.02909480 -0.00426625 +N 9.95780220 8.17748800 9.17949320 -0.25192929 -0.08245303 -1.64868983 +O 10.73459600 11.69848900 10.11846100 -3.53942990 -0.09479425 0.72881861 +O 12.82623180 12.33585740 11.90579240 -0.08758949 0.42364134 0.38855513 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=1.0 energy=-122.03785501 stress="0.000776983070304954 7.470952231236054e-05 7.337181086895561e-06 7.470952231236054e-05 0.0005086822635029178 0.00018780228477541895 7.337181086895561e-06 0.00018780228477541895 6.374579972899827e-05" free_energy=-122.03785501 pbc="T T T" +C 7.44121360 8.04459940 9.03773020 -0.33977672 1.07086493 3.30920302 +C 8.41473120 9.25795180 9.26038220 1.13718455 -3.79004297 0.48706828 +C 6.00223140 8.58290540 9.09081000 -0.34294951 -0.37004399 -1.07644614 +C 11.86039240 11.84479220 9.98943560 -0.33249317 -0.49668805 3.24610828 +C 13.07777260 11.20304540 10.72985560 -0.71964141 -0.84691916 -1.11875768 +H 7.64887880 7.55747020 8.11328020 0.26536604 -0.61035243 -0.91883650 +H 7.58824600 7.31868380 9.93232440 -0.07916448 0.71668064 -1.36483835 +H 8.21493500 9.79168980 10.16240680 -0.47323425 0.56410417 0.80454720 +H 8.33135280 9.87049280 8.42500300 -0.00668575 1.60449345 -1.58452354 +H 5.74960560 9.15552720 9.97926340 0.16688912 -0.07088015 0.62714674 +H 5.86903560 9.31923720 8.27562440 -0.11292105 -0.20386597 -0.11682668 +H 5.23443760 7.78491740 8.95703720 0.32890445 0.34596586 0.05722098 +H 10.16590960 8.37699160 8.44486980 -0.39614829 0.46448320 1.24448782 +H 9.96587980 8.13672700 10.04212460 0.35362367 -2.91545804 2.95782252 +H 12.02396120 11.79648140 8.94461680 -0.09971146 -0.19933036 -1.54345494 +H 11.80659560 12.90160400 10.32010060 -0.24558658 -0.18456534 -0.19059373 +H 13.95809440 11.78786820 10.45943300 0.46030302 0.10851488 0.23519496 +H 13.20032600 10.15542600 10.27994560 0.04305365 0.77122690 0.52334580 +H 10.52192480 10.32638600 9.96444820 0.02885446 -0.11171994 0.08080100 +H 11.92963460 10.96979140 12.23126420 0.75984128 0.12746913 0.06827414 +N 9.84927140 8.78779580 9.36797920 -0.57938569 3.12816790 -4.48527096 +O 10.62932020 11.18059440 10.47943840 1.10461508 0.86486209 -0.74221240 +O 12.91058740 11.15017060 12.14560000 -0.92093694 0.03303325 -0.49945982 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=1.0 energy=-121.71885086 stress="0.00031828070225202476 -0.00010085156524086511 0.00029637953383872023 -0.00010085156524086511 0.0007771029260046984 0.00027593925305141994 0.00029637953383872023 0.00027593925305141994 0.0007326927972609199" free_energy=-121.71885086 pbc="T T T" +C 7.41376420 8.11891440 9.08698260 -1.92533956 -1.24946575 -2.32632525 +C 8.69143740 8.82774740 8.99425240 2.35885398 0.21864989 0.21773233 +C 6.24420900 9.04126000 9.24166180 -2.05202552 1.81667484 1.94873730 +C 12.29632940 12.33582000 11.16179220 1.77682779 -1.24945588 -1.47592367 +C 11.78109460 11.33497640 10.03424020 0.31651622 1.62361126 2.16438025 +H 7.19265220 7.53732180 8.09846000 0.57638574 0.65834639 1.12921008 +H 7.38960080 7.32722000 9.83622220 0.28737077 -0.02079085 0.43850385 +H 8.89628980 9.32827440 9.99202500 -0.18256492 -0.05516111 -0.90313023 +H 8.69717300 9.60917980 8.16152300 -0.16612360 -0.51983010 0.82226084 +H 6.29046580 9.68453140 10.24613720 0.08656289 -1.15535088 -1.66626523 +H 6.08516520 9.82089340 8.44047300 0.41911183 -0.72588731 0.36085292 +H 5.25516320 8.48840840 9.33102920 0.90822503 0.38575336 -0.14565462 +H 9.91979900 7.49715580 7.91036160 -0.29505569 -0.21646087 -0.69327164 +H 10.68817940 8.35834320 9.02586300 0.00895268 -0.15388377 0.16978140 +H 12.14856920 13.39054860 10.84121960 0.09170832 -0.20515879 0.13893556 +H 13.40617080 12.08946520 11.32133140 -1.04371184 0.63837292 -0.40804510 +H 12.28839880 11.52388540 9.12650100 0.90627791 0.19214785 -1.27802120 +H 10.75455300 11.62004000 9.87631320 -1.27780690 -0.13618242 -0.19310879 +H 10.78051980 12.33050200 12.44161620 1.65060841 -0.54908777 -0.05599424 +H 11.73160840 9.90194720 11.34725860 0.06789480 0.13850193 -0.35824156 +N 9.81802260 7.83584600 8.85571840 0.01957865 1.05683804 0.69314641 +O 11.75083620 12.02179600 12.40762740 -2.46676059 0.46189530 0.99923507 +O 11.97354020 10.00643380 10.39792620 -0.06548639 -0.95407629 0.42120552 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=1.0 energy=-146.67494595 stress="-0.00015889843023229316 1.4549157500725902e-05 -1.1326129569247551e-05 1.4549157500725902e-05 0.0006817836409662334 -0.00015477937125070302 -1.1326129569247551e-05 -0.00015477937125070302 0.0005818318516809555" free_energy=-146.67494595 pbc="T T T" +C 8.72012540 9.86719580 12.74659120 0.63959745 -0.72354003 -0.58612446 +C 9.93299460 10.77148720 12.60005240 -1.69788816 2.45220390 0.91751500 +C 7.39138520 10.50220400 12.52175620 -0.45947018 1.47544237 -2.83258126 +C 11.31738120 10.25413980 7.27188000 1.72558015 1.85605198 -1.75637567 +C 11.77525080 9.54838540 8.49155920 0.59538890 -0.57928955 0.65053247 +C 9.07572460 10.01132880 7.79087040 0.82093572 -0.63848331 2.16000267 +C 9.56903500 9.24730140 9.11368560 -0.91150221 1.41002541 -0.47600518 +H 8.87331020 9.00826400 12.07553900 -0.14542301 -0.13116984 -0.23307651 +H 8.73497600 9.42145180 13.72729300 0.09228317 -0.30279974 0.94810304 +H 9.81905240 11.57583080 13.41827020 0.20301878 -0.68421183 -0.76992736 +H 9.88351300 11.35124100 11.66844120 -0.23917876 0.01140890 -0.26941367 +H 7.22474420 11.38628580 13.13129040 -0.07803991 0.21386544 0.55319738 +H 7.30145240 10.95818200 11.41448040 0.21703314 -0.99235421 1.87307249 +H 6.56162640 9.80967900 12.63001720 -0.31478640 -0.20395762 0.13687479 +H 11.42352080 9.60864920 11.87753820 -0.17282007 0.42487499 -0.02893580 +H 11.31415960 9.58280600 13.50351560 -0.06144711 0.97367110 -0.79741758 +H 12.01904700 10.09078360 6.39131420 -0.34036503 -0.10739790 0.89323770 +H 11.34018620 11.40312600 7.37838260 -0.19140071 -1.03492858 0.35122259 +H 8.99164700 11.10592240 8.07187220 -0.23168788 -0.65589305 -0.40486518 +H 8.10243760 9.53426580 7.50025140 0.69959610 0.54103867 -0.23522995 +H 11.92034460 8.45918200 8.31258340 0.09097194 0.14565163 -0.24846433 +H 12.70200800 9.98195700 8.85824040 0.51827642 0.06838492 0.01961200 +H 8.82206960 9.49712280 9.89352660 0.37076155 -0.33537859 0.04967759 +H 9.62278500 8.17853540 8.90769560 -0.19468575 -0.51578315 -0.05843641 +N 11.22326540 10.23983960 12.67242400 2.02882713 -2.47860896 1.13908745 +O 10.86356700 9.68505720 9.56757420 -1.11624467 0.22801003 0.04131197 +O 10.09046800 9.82154920 6.81811220 -1.84733060 -0.41683298 -1.03659378 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=1.0 energy=-146.54716153 stress="3.2082386756045716e-05 -9.08482923233029e-05 -0.0001549891358894057 -9.08482923233029e-05 0.0006917742186542334 -0.00012978344415996612 -0.0001549891358894057 -0.00012978344415996612 0.0001183952302994434" free_energy=-146.54716153 pbc="T T T" +C 8.69147480 9.83934620 12.71277160 -0.09457136 -0.23862097 -0.85225446 +C 9.87544820 10.80690060 12.43997480 0.72291750 -1.11111636 3.07507243 +C 7.35488140 10.53827440 12.52702740 0.49995589 0.91608497 -2.07129095 +C 9.31412940 9.25996820 8.85739200 -0.91183958 1.82094293 -1.60938231 +C 9.39616620 10.64952980 8.12855800 -2.40168176 -0.77581296 0.75273578 +C 11.56189460 8.92384260 8.37556100 -0.31908800 -0.95608147 -4.55424293 +C 11.58896080 10.26703520 7.61964760 1.90506195 0.46534903 1.61215222 +H 8.73851700 9.02030360 11.92970340 0.10256585 0.36610158 0.82006522 +H 8.71963780 9.36475000 13.74091300 0.31824611 0.39633701 -0.85306894 +H 9.86512280 11.59502020 13.27590960 0.02069281 -0.65027465 -1.00213586 +H 9.80178320 11.32340280 11.51078780 -0.17383905 0.39668596 -1.05817237 +H 7.21505940 11.36001440 13.19887620 -0.08419457 0.72378780 0.79762706 +H 7.24390440 11.00800340 11.47451080 0.32043594 -0.65624025 1.18568305 +H 6.53249740 9.87647300 12.62519300 -1.06523033 -0.88774177 0.23780761 +H 11.37959820 9.43577120 11.76304100 -0.45609557 0.91942725 0.95114624 +H 11.33515400 9.66483900 13.39155260 0.03263347 -0.75775535 1.46143578 +H 8.31616260 8.82148680 8.75020000 -0.19533400 -0.00883337 -0.06832005 +H 9.49798060 9.43715020 9.88769200 0.40986651 0.08176649 1.60860904 +H 11.83825040 9.03905220 9.35746880 0.80439417 0.32200883 2.84693560 +H 12.27184120 8.15844480 7.83316940 -1.19445958 1.18976458 0.96875996 +H 8.99709200 10.54687520 7.09570520 0.19865898 -0.07375940 -0.05247231 +H 8.72425440 11.33917080 8.66815020 -0.01876857 0.11127826 -0.07773855 +H 12.59483820 10.75256320 7.76709100 -0.54501013 -0.34526547 -0.14148804 +H 11.43648060 10.16198580 6.56457160 -0.34061629 -0.37337370 -1.07803390 +N 11.20702720 10.13835980 12.53649020 -0.12798056 0.58939164 -2.68273370 +O 10.65741020 11.19828020 8.16770720 1.10520142 0.18756752 0.03109496 +O 10.21704480 8.40268140 8.27364900 1.48807875 -1.65161813 -0.24779058 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=1.0 energy=-146.27912833 stress="-8.090596150084578e-05 0.0004262610570730905 -0.00013936789933216331 0.0004262610570730905 0.0005082572541804999 -0.00012816438420969377 -0.00013936789933216331 -0.00012816438420969377 0.00010794509653601357" free_energy=-146.27912833 pbc="T T T" +C 8.67389160 9.82212900 12.62362540 1.64428016 3.06428512 3.18162552 +C 9.91131240 10.85238280 12.80599880 -0.73521272 -1.88392167 -2.50865730 +C 7.41213760 10.59588580 12.54371140 -2.64588130 -3.23688136 0.82373436 +C 9.92323720 10.83118140 8.78596400 0.38561949 2.92546086 0.67836442 +C 9.26886200 9.54152520 8.86971080 0.68478709 -3.15832560 -0.76681418 +C 11.67677820 10.00276240 7.42059780 -2.61529478 -0.41470201 1.08072775 +C 11.01505380 8.61760200 7.49859060 -0.85166585 0.45397837 -0.13495025 +H 8.85497120 9.23740400 11.81297460 0.52605465 -1.85082545 -2.67007966 +H 8.71971280 9.20365700 13.52538740 -0.19012401 -0.34305042 0.11808560 +H 9.84684120 11.29153320 13.77171320 -0.03976072 0.71725299 1.03312291 +H 9.83993840 11.59698280 11.99476760 -0.33094927 0.38306418 0.35935591 +H 7.19569860 11.17012620 13.42220920 0.05515501 0.68479505 0.74655645 +H 7.34367780 11.19502100 11.68813640 -0.15036889 1.11551545 -1.54466623 +H 6.51590560 9.80820020 12.51954080 1.32823298 1.52153982 -0.19779123 +H 11.43740260 9.94208780 11.64889860 -0.46208857 0.25060980 0.24331615 +H 11.35410680 9.38880560 13.25708200 -0.24284779 2.09239210 -1.57645016 +H 9.77305680 11.39529280 9.76315180 0.13460192 -0.42132754 -0.81927011 +H 9.53421460 11.49897180 7.98136540 -0.35509728 -0.35613805 0.08433912 +H 11.27687760 10.56874680 6.60043020 -0.11622185 0.28475698 -1.18164308 +H 12.71075860 9.88161200 7.37644400 2.09967279 0.09985212 -0.02657868 +H 9.63552040 8.93414120 9.73643980 -0.07797115 0.44344082 -0.03894026 +H 8.19284280 9.52998600 8.89054820 -0.73281773 0.41813279 0.11086633 +H 11.10750600 8.04751480 6.55174640 0.36852372 0.03614455 0.39048955 +H 11.39128380 8.09811040 8.38799060 0.54972741 -0.40541509 -0.00922252 +N 11.22110800 10.27444120 12.60138720 1.26369720 -2.50833243 2.00438398 +O 9.58746020 8.70862920 7.68474900 -0.19226551 0.82574384 0.23979509 +O 11.33475660 10.77915820 8.59621440 0.69821500 -0.73804525 0.38030051 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=1.0 energy=-146.75248677 stress="0.0003679319947295539 4.5094291766612205e-05 0.0001439300804956547 4.5094291766612205e-05 0.0006712854350995159 0.0002945881957535552 0.0001439300804956547 0.0002945881957535552 0.0003882627183071676" free_energy=-146.75248677 pbc="T T T" +C 8.61618540 9.77379580 12.42081440 -1.49666092 -0.57401790 -0.43602004 +C 9.79942780 10.67483260 12.23374340 2.80018931 -0.35562518 2.13398966 +C 7.32467960 10.62889940 12.34416680 -1.10015219 -1.75886053 1.98831000 +C 11.93199660 10.25603400 8.53686160 -2.45699157 0.09867568 -1.05191467 +C 11.43979360 8.84655480 8.73223620 0.74088782 -0.82730682 -1.07584636 +C 9.69244480 10.86720060 8.14284340 -1.84385912 1.15665222 0.80200331 +C 9.21962540 9.45991000 8.42456740 -1.36770655 0.51958666 -0.10803741 +H 8.55534100 8.96719900 11.58639480 0.27988162 1.09670707 1.05268766 +H 8.61132720 9.20456440 13.40389700 0.30880812 0.56512672 -0.81819432 +H 9.96506860 11.38688340 13.14740300 -0.60944802 -0.86883592 -1.40427825 +H 9.76749000 11.28527220 11.33096180 -0.27809716 0.13227702 -0.20969967 +H 7.20814580 11.38958760 13.15328200 0.34869044 -0.35501136 -0.28406862 +H 7.19655240 11.11383980 11.42290020 0.04977860 0.89874255 -1.66644140 +H 6.42224060 9.94571640 12.44296080 0.67677727 0.57594895 -0.01054711 +H 10.98422200 9.19192900 11.42142980 0.18604594 0.46874494 0.39066177 +H 11.27502920 9.35527300 13.01359980 -0.17283260 0.26446179 0.01674591 +H 12.86246880 10.29730680 8.04118040 1.36797997 -0.00516945 -0.63974778 +H 11.94924820 10.81008060 9.45263580 0.12033733 0.46537824 1.06864381 +H 9.61584420 11.44642160 9.09362120 0.17249525 0.01886464 0.02936116 +H 8.95762200 11.37943760 7.45813980 0.69205718 -0.37713430 0.11438954 +H 11.45118320 8.28487980 7.74138920 0.32806721 0.44965546 0.61413553 +H 12.11645220 8.34439620 9.43938100 -0.18477155 -0.25792595 0.09676362 +H 8.21855180 9.42346620 8.96940880 0.91645064 0.19183261 -0.64544978 +H 9.13454840 8.97477260 7.45652800 -0.28434167 -0.60368886 -0.66681734 +N 11.13907620 9.91567880 12.16006440 -1.02628641 -0.08585652 -0.71287720 +O 10.12074760 8.76945740 9.21647200 0.51598248 -0.61923574 1.69059296 +O 10.97712740 10.93255300 7.62671560 1.31671858 -0.21398600 -0.26834498 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=1.0 energy=-146.59870914 stress="0.0005127503355964587 -0.00029973614254851075 -0.0002861425913025032 -0.00029973614254851075 0.0009538377792811194 -0.0001305064044035263 -0.0002861425913025032 -0.0001305064044035263 0.001392969464805712" free_energy=-146.59870914 pbc="T T T" +C 8.74061060 9.87078200 12.74375240 1.75042441 -0.74292780 0.11850778 +C 9.85319540 10.92095740 12.77538340 1.33360983 1.43159690 1.10282433 +C 7.39938740 10.49648560 12.62345780 -0.76621516 1.96078869 -0.13080190 +C 11.31471380 9.24018880 7.00468860 -0.47484939 1.89748565 2.36524863 +C 10.64442760 10.67845260 7.02647380 -2.24980980 -3.10104106 -1.57439535 +C 10.18532460 8.75436740 9.08905480 0.96518715 0.15731600 0.85412325 +C 9.60645340 10.15883400 9.07145480 -1.32840707 -0.58591747 1.82709173 +H 9.01117520 9.23767440 11.85142200 -0.55029278 0.02090734 0.64973636 +H 8.85998980 9.25395400 13.68101400 -0.21673524 0.17909197 -0.72057777 +H 9.75046420 11.58528120 13.73122200 0.05557417 -0.93798403 -1.30290601 +H 9.76912580 11.65992840 11.92004580 -0.01585012 -0.70536100 0.54995179 +H 7.18832140 11.24701220 13.47123640 0.24803481 -0.94305862 -0.94921986 +H 7.36460900 11.08787220 11.66192940 -0.07565866 -0.25911465 0.66590058 +H 6.57249940 9.79843180 12.56680580 -0.33448564 -0.41335887 0.14345888 +H 11.52291100 9.90000180 11.91936780 -0.34577683 0.51065389 0.71826262 +H 11.45883280 9.74968760 13.59117040 -0.40803239 1.16357183 -1.27396276 +H 12.31442560 9.30098540 6.58300280 0.33014622 -0.24482194 -0.08532065 +H 10.67265660 8.53476420 6.52995560 -0.62754642 -0.68698946 -0.95153346 +H 9.51839320 8.01400380 8.60428100 -0.16510155 0.13704308 0.11150339 +H 10.42540200 8.43152700 10.15510100 -0.30144561 0.16459023 -0.99376858 +H 11.24975740 11.38022080 7.48609860 1.53516166 1.66419703 1.13788836 +H 10.36401140 11.00301680 5.98273520 0.21344536 -0.21078258 0.80628534 +H 8.59408580 10.12018420 9.57691660 0.60177377 0.11580307 -0.32688624 +H 10.21540720 10.88698600 9.68189720 -0.00865845 -0.40333723 -0.51793061 +N 11.30143520 10.44977020 12.78809780 -0.67972749 -1.26423564 0.47032189 +O 9.36657820 10.56190780 7.76807480 0.90904894 0.96565913 -1.63610925 +O 11.44714820 8.77831140 8.41390660 0.60618627 0.13022553 -1.05769247 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=1.0 energy=-146.14567814 stress="4.736839185813689e-05 2.648846540951848e-06 -0.00011069468727576631 2.648846540951848e-06 -1.9820505172609246e-05 0.0005412300608699532 -0.00011069468727576631 0.0005412300608699532 -0.0006316968908800096" free_energy=-146.14567814 pbc="T T T" +C 8.63181020 9.83866260 12.55157780 1.76737067 -0.82121666 -2.97574674 +C 9.90368620 10.78483540 12.61988000 -2.88712197 -1.06067644 3.79146768 +C 7.31961240 10.53285860 12.36132560 0.63100978 1.12772289 -1.29682818 +C 10.64356360 8.64605320 8.90462980 0.79814534 -2.35451228 1.52948392 +C 11.39325180 9.91025380 9.28725780 -2.85164996 -0.03890937 -1.94861375 +C 9.64756160 9.62286380 7.17515840 -2.90663324 3.43199590 -3.82697009 +C 10.34172760 10.97700480 7.41885260 -1.07930626 -2.37679795 3.18522353 +H 8.88819200 9.20107020 11.59480260 -0.71084385 0.56650943 1.39912313 +H 8.59373740 9.13987860 13.36865080 0.21589107 -0.40753104 0.78438838 +H 9.62864960 11.43908020 13.51135400 0.71006115 -0.17688949 -0.66798841 +H 9.87118980 11.41064880 11.79468540 0.37514520 1.31684639 -2.01123090 +H 7.16192100 11.22862280 13.17182820 -0.38612808 0.43430458 0.58511293 +H 7.35643360 11.14839960 11.41643560 -0.11925829 -0.33754875 0.59460255 +H 6.48326180 9.86612180 12.26176400 -0.61067425 -0.52977431 0.07617094 +H 11.41378680 9.51993480 12.14313300 0.40253745 -0.94855090 -1.21493851 +H 11.18301900 9.65257780 13.71328840 -0.06309557 -0.94294145 1.88916368 +H 10.46357680 7.98905060 9.82046020 -0.16724147 0.73808988 -0.73983687 +H 11.30844380 7.98733120 8.25320600 -0.54413705 0.67518528 0.15187193 +H 10.17472080 9.06157780 6.42066440 0.68938819 -0.50791702 -0.67839489 +H 8.60139240 9.88147540 6.72745800 1.28141152 -0.44115717 0.32753295 +H 10.73755860 10.46897160 9.97439040 0.30362757 0.25949245 0.30690185 +H 12.34686540 9.68121760 9.64549300 1.75735642 -0.17796130 0.87978935 +H 10.56406220 11.55954460 6.59810320 0.54614602 1.11414850 -2.26170570 +H 9.70539800 11.57361100 8.11729520 0.01988219 -0.02503909 -0.13732430 +N 11.13546560 10.13154060 12.86523660 0.65944459 1.78820462 -0.89158903 +O 11.55100020 10.63539840 8.06424500 1.82760355 1.07170435 0.26722904 +O 9.39595540 8.90648460 8.27149660 0.34106928 -1.37678107 2.88310551 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=1.0 energy=-146.71950438 stress="-0.00017932425568445795 1.1021281780521161e-05 9.515487120507109e-05 1.1021281780521161e-05 0.00041816897169892847 0.00010668225823608274 9.515487120507109e-05 0.00010668225823608274 0.000688183197586202" free_energy=-146.71950438 pbc="T T T" +C 8.65807760 9.95160160 12.76649220 0.82778336 -1.50606196 0.27048337 +C 9.82754180 10.87597040 12.66182940 0.50614228 1.94841264 0.90725167 +C 7.35437300 10.64468480 12.53378260 -1.08780168 -1.51148449 1.50424851 +C 10.92362680 10.48486320 7.05305240 3.22551620 -1.21228491 1.07657372 +C 11.25429720 10.77565480 8.56069560 -0.63797773 0.94964166 -1.47424392 +C 9.71474860 8.60969020 7.75111520 1.76836324 -2.71903278 0.07588573 +C 9.99670200 8.92502560 9.19771580 1.53600689 0.12487253 0.26951152 +H 8.88238180 9.15670660 12.01654740 -0.57287948 0.04565085 0.10451523 +H 8.72856760 9.42151780 13.76247920 -0.30137187 0.37118491 -0.59197450 +H 9.77560060 11.57369220 13.53808120 -0.04343811 -0.04597057 -0.34879051 +H 9.74005140 11.54502620 11.75669900 0.12943954 -0.62351433 0.50149105 +H 7.14070780 11.41592260 13.25505720 0.17815245 0.66808948 0.66341801 +H 7.32562860 11.09944540 11.59431280 -0.14810254 0.72543926 -1.93516833 +H 6.49159740 9.95018040 12.65692420 0.29229399 0.14399220 -0.35739078 +H 11.28321600 9.78997680 11.75111780 0.06053986 0.84392421 1.71028699 +H 11.33927780 9.60191480 13.42461420 -0.44270956 0.44777575 -0.26075818 +H 11.82659900 10.76811200 6.42102080 -0.99445430 -0.18874922 0.44205238 +H 10.05196120 10.98250460 6.75534220 -1.61669950 1.15324237 -0.57222770 +H 8.80310060 8.99243220 7.41688280 -2.07360607 0.96849871 -0.42158080 +H 9.67237960 7.47035320 7.59574540 0.03214160 1.22038320 0.27641194 +H 12.20937180 10.34543200 8.86238780 0.38931364 -0.43666615 0.04360916 +H 11.30758440 11.86093460 8.71373260 0.13314389 0.18307876 -0.04095420 +H 9.19621420 8.61337860 9.84462900 -0.76328351 -0.06163530 0.40253204 +H 10.93814520 8.38936280 9.58651440 -0.80744303 0.42232890 -0.62665452 +N 11.17185560 10.31873320 12.69161600 0.59037679 -1.46715889 -2.14684567 +O 10.18718560 10.35061940 9.37286580 -0.48629750 -0.89202864 0.53639712 +O 10.74644560 9.06038500 6.87698160 0.30685114 0.44807180 -0.00807933 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=1.0 energy=-146.5351473 stress="0.0002836134943556405 8.241243086799635e-05 4.5814655542376024e-05 8.241243086799635e-05 0.0008629495350579016 -0.00013910829000158133 4.5814655542376024e-05 -0.00013910829000158133 0.0005878303663735499" free_energy=-146.5351473 pbc="T T T" +C 8.74006140 9.87628260 12.76845300 0.63477452 1.14114145 1.60341569 +C 9.92288720 10.94225380 12.88114100 -1.97682328 -0.20469523 1.34326970 +C 7.41580740 10.55099960 12.50847720 -1.12699298 -0.75898547 -1.31115152 +C 11.10152300 9.23628080 9.20629700 -2.26062605 -2.09974331 -0.89544255 +C 9.72751860 9.93528640 9.20245100 -0.82425393 0.34887962 1.57595236 +C 11.17491520 9.43537180 6.87644600 -1.28615469 0.86422970 -2.15389716 +C 9.80419900 10.12651080 6.90745880 0.01183049 2.52967464 -1.78719167 +H 9.02298560 9.17652280 12.00787980 0.08256808 -0.59921152 -0.89208260 +H 8.67409900 9.26299340 13.71612480 0.18632250 0.52656096 -0.52502674 +H 9.78893620 11.55245260 13.85565740 -0.06145171 -0.55899321 -1.36037999 +H 9.84026720 11.61809000 12.02142320 -0.02838893 0.28603559 -0.00987414 +H 7.11854700 11.23398860 13.28690580 0.06891906 0.58680940 0.62608590 +H 7.39716560 11.13122920 11.53385060 0.03084509 -0.57223660 0.75429593 +H 6.57979440 9.78783760 12.48799060 0.59280423 0.57732492 -0.25548398 +H 11.49772700 9.88091820 12.13782320 0.39099876 -0.92458943 -2.01686476 +H 11.34425420 9.73575480 13.70809820 -0.10036979 0.34270760 -0.04189728 +H 11.17502580 8.45334940 10.00429700 -0.24177021 0.34357171 -0.49489286 +H 11.88725380 9.90966340 9.34906480 1.60966280 1.47661027 0.00797753 +H 11.93634940 10.23041980 6.83536080 0.49046608 -0.05507802 0.53438659 +H 11.25235760 8.90250800 5.88264740 -0.00147776 0.07812933 0.80840239 +H 8.87014340 9.14886240 9.17023840 1.13123624 0.92960350 0.09927209 +H 9.62266700 10.57795380 10.15550100 0.00998608 -0.92520351 -1.14864699 +H 9.66412060 10.97291040 6.11919920 0.58627955 -1.38724409 0.68387854 +H 9.01459600 9.41370260 6.70209440 -0.57532912 -0.63828956 0.20304129 +N 11.21743240 10.38943980 12.92261220 1.30686504 0.15410665 2.18179799 +O 9.56639160 10.86479080 8.11176440 0.47478571 -1.21563136 0.58763290 +O 11.23383220 8.52139480 7.91080540 0.87529421 -0.24548404 1.88342334 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=1.0 energy=-146.51229952 stress="0.0007904522844476648 -2.0946729320792746e-05 0.00021440149952286713 -2.0946729320792746e-05 0.0008299093450359254 -0.00022881614626042108 0.00021440149952286713 -0.00022881614626042108 -3.0474112133542875e-05" free_energy=-146.51229952 pbc="T T T" +C 8.80351500 9.87281640 12.35617060 -1.03465031 1.01518681 1.47573044 +C 9.90337740 10.92660520 12.60191500 0.15102634 -1.16780335 -1.95582466 +C 7.39657960 10.53955660 12.36801620 -0.68584490 -1.48931999 -2.73549778 +C 11.02398580 8.60761860 8.95491980 2.66047793 -0.98099442 -2.25865418 +C 9.96183260 8.42699960 7.90266620 -1.40928000 1.06504540 -0.37298456 +C 10.92008400 10.98943400 8.74668680 0.79634201 -1.86383488 -2.39581994 +C 9.85168440 10.80344860 7.64611860 -1.21931619 -0.01674231 2.72036611 +H 8.94896000 9.26449580 11.48272040 0.19626252 -0.13376731 -0.95723092 +H 8.81552340 9.15785720 13.18861140 0.14928162 -0.17700725 0.26974074 +H 9.68093820 11.41196720 13.52709800 0.04880956 0.63814105 0.91125958 +H 9.83728360 11.66101840 11.77590580 -0.02666069 0.18790370 0.26826502 +H 7.16777380 11.08851840 13.25402140 -0.07482618 0.49486626 0.93785630 +H 7.27479300 11.22864260 11.46474420 0.19114385 -0.51897208 0.95621592 +H 6.57507180 9.73625300 12.20522640 1.05698310 1.06722300 0.38863941 +H 11.46967420 9.99015340 11.74644980 0.88076638 -1.83048166 -3.21761837 +H 11.34263800 9.69938660 13.37766400 0.23612916 0.59576863 -1.21284385 +H 11.79618160 7.73619800 8.83957780 -1.09799943 1.22281375 0.34293621 +H 10.67016620 8.63387900 9.94791560 -0.89200520 -0.14403120 1.49728521 +H 10.48999540 11.14268840 9.71006600 -0.53159830 0.11504466 1.07509068 +H 11.61552080 11.76132700 8.47398640 0.26624274 0.97782153 -0.02372233 +H 10.36420000 8.31894660 6.84902520 -0.06627962 0.21241886 0.86436240 +H 9.30421760 7.56609980 8.09867740 0.08791982 -0.00969574 0.10722461 +H 9.15037660 11.63257320 7.79829960 -0.18847942 0.21963348 -0.50548304 +H 10.25907900 10.77769760 6.65657940 0.42666931 -0.11261580 -0.92361132 +N 11.27380460 10.39219440 12.58358540 -1.07387050 1.34358256 4.87009336 +O 9.02871340 9.61878920 7.94915140 1.85880471 -0.58254192 -0.66450608 +O 11.80082240 9.81462720 8.71289440 -0.70604830 -0.12764176 0.53873102 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=1.0 energy=-146.37591904 stress="0.000576613151138549 -1.3086060380491105e-05 -7.854535409283637e-05 -1.3086060380491105e-05 0.0006785039838224558 0.00021318769451862923 -7.854535409283637e-05 0.00021318769451862923 0.0004694230337879114" free_energy=-146.37591904 pbc="T T T" +C 8.53103780 9.70234780 12.66120820 -1.69471725 3.23465131 -4.14620253 +C 9.67744520 10.76569640 12.49749320 -0.44455430 -1.22152882 2.31151871 +C 7.12306080 10.48282300 12.69576920 1.69191168 -2.78648113 4.38389688 +C 9.49117200 9.11528260 8.20644900 -2.00755541 1.02976720 2.11432211 +C 10.69917480 8.63237140 7.50303060 -0.91168260 0.11791514 -3.41560798 +C 10.63125820 11.01630760 8.96632340 0.56801540 -1.42727439 -0.93493880 +C 11.82197280 10.51755880 8.16665640 2.53942561 0.83123200 0.07491799 +H 8.52733700 9.12583120 11.69083660 0.11256481 0.10602708 0.72345862 +H 8.64531340 9.04429680 13.45084920 0.38385891 -1.28077789 1.96978478 +H 9.70732400 11.34925320 13.47517680 0.18027193 -0.33969316 -0.84252979 +H 9.44820880 11.50305940 11.71362580 0.05640810 -0.26602260 -0.15497805 +H 7.16325420 11.07860860 13.67099060 -0.45046061 -0.35525900 -1.11677642 +H 6.94129820 11.07550960 11.89271920 -0.24162613 2.02334327 -2.62621031 +H 6.30349480 9.74525340 12.77014900 0.02377898 0.17997793 0.12286380 +H 10.89594540 9.57434040 11.39603200 0.12661117 0.03423227 0.46225364 +H 11.29203060 9.48492220 13.03616700 -0.53085128 0.36710550 -0.30588440 +H 8.82749140 8.34314500 8.69825680 0.68327077 0.10674745 -0.88464678 +H 8.81846220 9.79679800 7.60519320 0.59090948 -0.72398348 -0.16936144 +H 10.10793060 11.72798140 8.36761040 -1.06870197 0.68935748 -0.85469035 +H 10.96277320 11.53330580 9.81879420 0.66343353 0.68120975 1.57422511 +H 11.29411840 7.94812300 8.07410740 0.63132905 -0.55304461 0.63622558 +H 10.30520860 8.11561140 6.54801740 0.70637285 0.33529050 1.14410735 +H 12.43283520 11.41469480 7.79555700 -0.68657724 -0.89163738 0.36608271 +H 12.55501060 9.91901020 8.84196480 -1.00292221 0.55936316 -0.69887525 +N 10.95556220 10.10418460 12.28139700 0.76793892 0.28150370 -0.73228276 +O 11.50416760 9.74990800 6.99305780 -0.76398158 -0.53650266 1.39514416 +O 9.81906020 9.92822240 9.38850340 0.07752942 -0.19551864 -0.39581659 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=1.0 energy=-148.30794691 stress="1.9653888086493793e-07 -0.0001445410181334235 -8.639751585619942e-05 -0.0001445410181334235 0.0003787556016745492 0.00026198181558186425 -8.639751585619942e-05 0.00026198181558186425 0.0005221182104019877" free_energy=-148.30794691 pbc="T T T" +C 7.80713200 7.45174900 9.55886160 0.25438326 -2.27971698 0.13689111 +C 8.98617940 8.34882120 9.35118900 0.50303726 0.54980926 -0.00185198 +C 6.48179760 8.17480740 9.61306660 1.27548043 1.41875605 1.04684030 +C 11.43052540 11.85067340 10.53723560 -1.10845326 3.19828604 1.31915559 +C 11.25027280 10.68721900 11.45289200 -2.50486974 -1.48265255 -0.81092858 +C 10.54873940 11.86438400 9.29038860 4.27016643 -1.06727172 -1.29189194 +C 12.06741500 10.66896360 12.67482860 2.91879030 0.72800497 -0.16883481 +H 7.80234400 6.66980820 8.72824180 -0.03244725 0.57367495 0.69746474 +H 8.00075600 6.86643680 10.52291320 -0.37615513 0.45102730 -0.85474820 +H 9.03188500 9.08406700 10.16085360 -0.31169892 0.44648946 0.08644393 +H 8.86072920 8.88670280 8.39723860 0.02988893 0.23168033 0.04512795 +H 6.56634580 8.89836360 10.48526640 -0.38998939 -0.39713459 -0.78402491 +H 6.33394200 8.76115800 8.69456360 -0.32256865 -0.08714211 0.03507844 +H 5.69051920 7.49547540 9.83370120 -0.99750286 -0.52038625 -0.05475994 +H 10.41786560 7.08682080 8.56807740 -0.08900994 0.40735334 0.03358621 +H 10.54434500 7.20201920 10.15090200 -0.26875572 0.19056380 0.45211640 +H 11.16086680 12.84880120 11.15786400 0.56281594 -1.70149942 -1.10871009 +H 12.47235280 11.98983520 10.26062780 0.57018651 -0.08734526 -0.21569373 +H 11.41318740 9.74688620 10.86852980 0.02186284 0.27529278 0.18786571 +H 10.13065900 10.62510380 11.73692940 1.16529047 0.10514558 -0.27339392 +H 10.84842200 10.90898300 8.73136980 -0.49036959 0.80545658 0.19306744 +H 9.55978220 11.76810180 9.53908480 -2.87386554 0.20311415 0.47894827 +H 13.19920540 10.72483780 12.37139900 -1.58696038 -0.03085881 0.63641093 +H 11.87057040 11.48643360 13.35868700 -0.06155003 0.68003560 0.14773992 +H 11.95348680 9.79274120 13.26788400 -0.16846143 -1.20270526 0.46231097 +H 11.71831800 13.13830900 8.27780720 -0.02349430 -0.24551222 0.15569204 +N 10.31786700 7.77415760 9.33574620 0.71106229 -0.98775005 -0.84287063 +O 10.76825040 13.02611500 8.45833140 -0.67681255 -0.17471498 0.29296875 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=1.0 energy=-148.51893846 stress="0.00089662684584843 1.574908763017696e-05 8.650128718692636e-05 1.574908763017696e-05 0.0005402527653710225 -0.00035607215371495204 8.650128718692636e-05 -0.00035607215371495204 0.00033323443437429046" free_energy=-148.51893846 pbc="T T T" +C 7.70089020 7.12304120 9.45192720 -1.93426633 0.07082343 1.17794065 +C 8.82388420 8.08717860 9.18247300 0.59047930 -0.50688099 0.78913413 +C 6.28987200 7.87483300 9.48727800 0.08907236 -0.80583420 0.48347125 +C 11.53915200 11.97544300 10.76930240 0.75952740 -0.54104657 -0.78505446 +C 10.51009600 10.80644340 10.92442720 1.94405763 1.70688332 0.45124006 +C 11.55165420 12.63427860 9.34715960 -0.13621881 -1.52890803 0.63796669 +C 10.56689960 10.23171320 12.31823420 -0.47699370 -1.51759997 -0.28241050 +H 7.61796840 6.33744300 8.71067060 0.19274474 -0.42796873 -0.54051474 +H 7.80924180 6.58441000 10.45003060 0.12836818 0.57752123 -0.81616707 +H 8.76461140 8.86682980 9.92527620 0.07364867 0.56603410 0.68157451 +H 8.65528000 8.61243400 8.26889360 -0.10955248 0.35932840 -1.23578839 +H 6.30890900 8.65439960 10.28553740 -0.09686409 -0.39451708 -0.21050717 +H 6.07615200 8.42048860 8.54187880 0.07261130 -0.39587495 0.19557222 +H 5.43176420 7.13462560 9.71532080 1.13928811 1.04691350 -0.36557189 +H 10.24234600 6.77214440 8.50163920 0.13987627 0.81935491 0.65942216 +H 10.37653120 7.10479120 10.11166260 -0.06857450 0.30728346 -0.48988394 +H 11.40624780 12.73069600 11.52154100 -0.47727470 0.79497088 0.58420610 +H 12.57992520 11.60684900 10.99583400 -0.50839296 -0.09240796 -0.29490731 +H 10.80015500 10.10323480 10.18645780 0.09895093 -1.23260153 -0.90738038 +H 9.55398140 11.20526120 10.65591760 -1.11187172 0.18701767 -0.05764697 +H 11.76799580 11.79062840 8.61429160 -0.40092981 0.74217625 0.30070155 +H 10.54853500 13.06091380 9.17423320 0.16151688 -0.01245335 -0.28867404 +H 11.55446240 9.81211800 12.58339400 -0.04713850 0.09834387 -0.23680488 +H 10.33894440 10.97820920 13.05250620 -0.32914030 0.60525966 0.71734431 +H 9.83078660 9.38538680 12.41294060 0.38885981 0.53178179 0.12930934 +H 13.40539860 13.29370420 9.39373940 -1.61419381 0.78269901 -0.35081828 +N 10.20836520 7.56946000 9.19398300 -0.24166199 -1.22727326 -0.32192840 +O 12.48640640 13.68928760 9.19965760 1.77407213 -0.51302487 0.37617547 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=1.0 energy=-148.618929 stress="0.00022168070323149233 0.0003128602199610876 0.0001449861063906994 0.0003128602199610876 -0.0002959699160778068 0.00033054212196378593 0.0001449861063906994 0.00033054212196378593 0.0005753316132772769" free_energy=-148.618929 pbc="T T T" +C 8.02146340 7.45218820 9.71193460 1.93280303 -2.50696080 2.33737013 +C 9.20244660 8.43101980 9.63132540 -0.01818336 -0.99167552 -0.01967144 +C 6.67452380 8.07471260 9.81081760 -0.53681193 1.56771203 -1.91155688 +C 11.24473400 11.55545460 10.53592900 0.84759812 0.23313778 -0.07761452 +C 10.12952260 12.55829760 10.63686760 0.22437583 0.02968886 2.13383171 +C 11.50233780 11.09136740 9.10517120 -0.25348024 2.11147379 -0.01763874 +C 9.95112400 13.07451760 12.10333280 1.36738575 1.19098321 -1.18410431 +H 8.15726700 6.68298340 8.89154760 -0.46752508 0.63112349 0.50351358 +H 8.21075400 6.84757980 10.71763380 -0.30248692 0.66857230 -1.63421822 +H 9.15762000 9.12773300 10.43696360 -0.07826543 0.70847368 1.07559384 +H 9.02166240 9.02545340 8.76489500 0.27306753 0.68900917 -1.21337545 +H 6.55526980 8.77725960 10.65934100 0.16366538 -0.15526718 -0.25198091 +H 6.52812960 8.64370400 8.82549640 -0.08395252 -0.12703675 1.12159043 +H 5.83753880 7.38754860 9.81203380 -0.20322267 -0.58742557 0.25130300 +H 10.66170280 7.14385080 8.83989300 -0.10313581 1.13024725 1.12491874 +H 10.78944340 7.38128120 10.46963600 -0.03989469 -0.20040780 0.50289512 +H 12.20429060 11.96274960 10.98995760 -0.78872528 -0.31317841 -0.42488535 +H 10.99705320 10.67127820 11.10862240 -0.15397465 -0.58131284 0.53200033 +H 9.19500740 12.18335760 10.26142940 -0.81517357 -0.67715583 -0.16036861 +H 10.32506360 13.38565860 10.01120620 0.48508095 1.41228911 -0.92760369 +H 10.56563820 10.92543400 8.58004420 -0.89881050 -0.06452279 -0.22082797 +H 12.00310900 11.90640440 8.54807980 -0.17665146 0.26635756 0.01997889 +H 9.72405600 12.29132660 12.78969280 -0.10368929 -0.92222734 0.71514021 +H 10.89478460 13.62581500 12.45248340 -0.98151205 -0.75144829 -0.34837177 +H 9.14515440 13.79830700 12.15024380 -0.43243899 0.37509983 0.06265047 +H 11.85519320 9.16997900 9.24694160 0.18973163 0.93823409 -0.16996856 +N 10.58345080 7.88196960 9.61353220 -0.49637489 -0.90903849 -1.87679367 +O 12.33232760 10.03624020 8.99180240 1.45060111 -3.16474456 0.05819365 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=1.0 energy=-148.39729129 stress="0.00023587362035734934 5.5477803661632364e-05 5.382107620378529e-05 5.5477803661632364e-05 0.0005843216083957977 -0.00046449231647657314 5.382107620378529e-05 -0.00046449231647657314 0.0001321955502597732" free_energy=-148.39729129 pbc="T T T" +C 7.85683140 7.33573000 9.50020320 0.39431472 1.07095523 2.82185588 +C 9.06257120 8.27343800 9.45062980 0.13683539 -0.51546586 0.95057946 +C 6.58517440 8.11986540 9.58680340 -2.40230483 -1.24513824 -3.38293716 +C 11.48035240 12.00629660 10.58790760 -0.08671961 0.26316836 -1.99757783 +C 11.97028540 11.11041580 9.38199460 0.89592724 0.06266294 1.69603296 +C 10.05063680 11.70869920 10.86708620 -1.32733886 0.48905562 1.97634292 +C 13.48984260 11.33248700 9.16789580 -0.70823863 -1.43912311 0.00891632 +H 7.86300840 6.67866800 8.70615280 -0.03362743 -1.58664087 -2.21741324 +H 7.93905900 6.67714120 10.42092280 0.06956855 0.53092189 -0.56939181 +H 8.99445200 8.93609520 10.34134100 -0.03901150 0.12308529 -0.47474260 +H 9.05655220 8.86827480 8.53661920 -0.17031798 0.37537989 -0.18947726 +H 6.48554500 8.74486760 10.40392300 0.09654750 1.46657288 2.05291222 +H 6.38584780 8.77271900 8.64876380 0.47187673 -0.78359579 1.13098745 +H 5.66907660 7.42956280 9.61113480 0.96005206 0.64208926 0.02017988 +H 10.51984960 6.98449440 8.76921600 -0.00428152 -0.16654302 -0.50546916 +H 10.48266580 7.05352360 10.38425300 -0.27322837 0.56642329 -0.45542386 +H 12.11730480 11.81817360 11.43459240 0.30957104 -0.04969406 0.74837574 +H 11.54750020 13.10962360 10.32753840 0.23462220 -0.83035628 0.06092489 +H 11.38483740 11.37665160 8.50567640 -0.10770600 -0.06688846 -0.45599229 +H 11.81434840 10.01633580 9.63348920 -0.15941652 0.88995276 -0.28714340 +H 9.37451400 11.74808020 10.00921660 0.13649216 0.03480248 -0.54934154 +H 9.90950580 10.74086260 11.34934080 0.18864069 -0.54585038 -0.20198909 +H 13.70826500 12.34787300 8.93111440 0.32716815 1.16576576 -0.05336165 +H 14.09503080 10.97772880 10.02778360 -0.28781703 0.32044718 -0.07856666 +H 13.81907160 10.72917280 8.32067400 0.17460148 -0.16656967 -0.33448148 +H 9.59678820 13.52471320 11.65245860 -0.22849450 -1.45107458 0.38783834 +N 10.36624600 7.63807440 9.52820360 0.81026465 -0.49686256 0.83219130 +O 9.44950720 12.56172280 11.92545580 0.62202025 1.34252006 -0.93382834 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=1.0 energy=-148.14796246 stress="0.0002724875861576422 0.0003785504807186362 -0.000199063883381814 0.0003785504807186362 0.0009130343690008238 -8.30486653422524e-05 -0.000199063883381814 -8.30486653422524e-05 0.0007428499296199442" free_energy=-148.14796246 pbc="T T T" +C 7.79843420 7.47088520 9.59634120 0.81656134 0.94275865 0.51870156 +C 9.07058200 8.42232620 9.45328900 -2.61057211 2.10658364 1.31168405 +C 6.47887040 8.26949040 9.66032240 0.60237298 -1.63369580 -3.48138164 +C 11.12202220 11.83110980 10.13505100 1.69302030 2.01498684 2.94336419 +C 12.30222720 11.06617220 9.64947580 -0.05931874 -3.37986036 -1.28203808 +C 10.66646660 11.39369040 11.57759580 0.97826399 1.41421721 -0.10768529 +C 12.84816760 11.43849240 8.26633420 -2.13208144 2.66660653 0.51829201 +H 7.84274620 6.79028480 8.74025660 -0.25207552 -0.37907312 -0.00189249 +H 7.91682880 6.91515280 10.56118980 0.06164470 -0.02175432 -0.59049772 +H 8.96802000 9.19010320 10.34863380 0.21107425 -1.02505746 -1.47281853 +H 9.00202820 9.04376120 8.50705140 -0.17849623 -0.47767588 0.69630464 +H 6.49830940 8.93306620 10.43310600 0.00717394 2.01544001 2.51669965 +H 6.39363920 8.87711860 8.70688780 -0.20400128 -0.51649380 0.72218674 +H 5.60716100 7.61017660 9.75702360 -0.05161101 0.03136634 -0.07703964 +H 10.43729280 7.17466320 8.72228120 0.23697360 0.34265768 0.42308845 +H 10.51555300 7.30779680 10.36379680 -0.12572720 0.26413474 -0.28232851 +H 11.36979000 12.95679840 10.21555120 -0.33986050 -1.22844162 -0.22037934 +H 10.33034880 11.72458140 9.48358160 -2.14673399 -0.22092225 -1.71948449 +H 11.98704880 9.92696580 9.55746000 0.43640140 1.70870284 0.38296154 +H 13.11985120 11.07087320 10.34536900 0.62100404 0.12345026 0.80853241 +H 10.45166180 10.30682440 11.53173340 -0.16977532 0.17352441 0.42402237 +H 11.52322800 11.62503440 12.31646340 -1.09923811 -0.59499820 -0.90584726 +H 11.98243820 11.44827440 7.55096560 0.62744343 -0.19232396 0.13078636 +H 13.14022060 12.53310740 8.35064380 0.14693993 -0.86296823 -0.40661223 +H 13.64801860 10.85559400 7.88551920 0.91351456 -0.75665712 -0.25757354 +H 8.80589820 12.11904040 11.44234680 0.68079340 0.07909761 0.55726525 +N 10.35416660 7.85836900 9.50235740 1.46242855 -1.66132433 -0.29015340 +O 9.56660240 12.22699220 12.07424900 -0.12611898 -0.93228029 -0.85815706 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=1.0 energy=-148.48367871 stress="0.0008194131926257104 0.00028207964972946383 1.4338687571491994e-05 0.00028207964972946383 0.001244330340436834 5.711779139200382e-05 1.4338687571491994e-05 5.711779139200382e-05 0.0005449963996878215" free_energy=-148.48367871 pbc="T T T" +C 8.03342000 7.41112900 9.54853700 -0.81055078 1.99849666 1.20794364 +C 9.13597720 8.54140680 9.39661560 -1.22230015 -1.58844334 0.85799422 +C 6.62923760 8.10912200 9.62576540 -1.07673704 -2.33239028 1.28956368 +C 11.37698860 11.45053280 10.35953360 -0.02946454 0.22237842 0.27567106 +C 11.16040440 12.57099260 9.35119100 -1.30458238 1.93937019 1.43317591 +C 10.31873020 11.42443920 11.49133760 -0.27673721 -2.08054715 -0.93836484 +C 12.24405660 12.72778600 8.31707160 0.13407946 -0.18986712 -1.16782741 +H 7.99913560 6.68597640 8.75984740 0.34310093 -0.47281465 -0.94967298 +H 8.19122080 6.83325780 10.49048980 0.11683884 0.34132165 -0.28964570 +H 9.00430520 9.21199440 10.26260380 0.10769004 0.02891961 -0.12166792 +H 8.93232860 9.10407800 8.49279480 -0.03261929 0.33187394 -0.49463320 +H 6.55568380 8.80346500 10.51722360 0.01639317 -0.48725560 -0.91318279 +H 6.35283640 8.58877980 8.69365240 0.07983280 0.54305417 -0.31570005 +H 5.78642900 7.26716100 9.75617740 1.51709941 1.61426357 -0.03360631 +H 10.55691840 7.29469300 8.65142620 0.06465218 0.67351023 0.52278792 +H 10.71184840 7.57167160 10.24520020 0.08994822 -0.20574334 0.79297607 +H 11.37104440 10.51143160 9.79909180 -0.03058382 -0.44665638 0.14620626 +H 12.39228820 11.58040000 10.78727500 -0.12216328 -0.13894297 0.11059844 +H 11.06156460 13.57567700 9.94353340 0.18320991 -1.24932849 -0.77067485 +H 10.13289240 12.45972540 8.90652000 0.67478013 -0.05849708 -0.05715586 +H 10.38342060 12.32455160 12.09294580 -0.10731577 0.39457405 0.42976521 +H 9.28225440 11.31127760 11.02821680 0.98257561 0.35192628 0.57085372 +H 13.22597360 13.00088040 8.75843580 -0.28628166 -0.20327400 -0.01318083 +H 12.36360160 11.74403520 7.75934860 0.03440654 1.00680537 0.26456381 +H 11.98000740 13.56192740 7.59773780 0.24603542 -0.84771243 0.41014615 +H 11.36358160 10.13924380 12.62537000 0.02234544 0.02493763 -0.00134001 +N 10.48178100 8.03873840 9.38510700 0.81606949 -0.45568884 -1.56339202 +O 10.43516360 10.18784800 12.33410960 -0.12972167 1.28572990 -0.68220132 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=1.0 energy=-148.41795818 stress="0.0004360302983644686 -0.0003629005269779056 -3.806885533602713e-05 -0.0003629005269779056 0.00051533485090285 -0.00012745777672004338 -3.806885533602713e-05 -0.00012745777672004338 0.0006365351776827026" free_energy=-148.41795818 pbc="T T T" +C 7.39038800 7.06148120 9.65866600 -0.79765241 0.11913749 1.74591062 +C 8.67211940 7.81365120 9.61679740 2.22498465 -0.20084468 -2.46364275 +C 6.18574640 7.99521380 9.69635360 -0.57202016 1.14554430 -0.45874414 +C 11.82384460 12.12226600 9.93190400 1.52079174 -2.30529405 -1.26265505 +C 11.71367580 13.11173700 11.00837200 -0.83755902 1.11006408 0.64885693 +C 11.08958780 10.81109120 10.23236960 1.03152276 -1.25577048 0.82635666 +C 12.47130520 14.37406160 10.73386580 -1.17458367 2.43674538 0.80246580 +H 7.33757320 6.40671540 8.81348420 -0.10827892 -0.78365774 -0.62396511 +H 7.37808840 6.47327240 10.61416520 0.03730481 -0.09115291 -0.64797758 +H 8.74962140 8.50376280 10.43291780 0.15721246 0.57218049 0.88569215 +H 8.72534780 8.46204280 8.66773500 -0.20650028 -0.62432486 1.01031721 +H 6.19240820 8.71315440 10.55121080 0.19947607 -0.46939589 -0.08726054 +H 6.19999180 8.68893220 8.80282600 -0.20332377 -0.66476921 0.42898248 +H 5.19646740 7.47727620 9.74509160 0.58681794 0.13760401 -0.18860305 +H 10.48160700 6.97434820 8.71345520 0.03440681 0.10526002 0.29350669 +H 10.39582160 6.81632840 10.43999440 0.13863089 0.03483297 -0.48160675 +H 11.51063260 12.44725340 8.93661820 -0.35865350 0.47736011 -0.13529974 +H 12.92566140 11.87711660 9.76209620 -0.87405927 0.04391786 0.23832667 +H 12.08492840 12.70857300 11.95062840 -0.05996803 -0.35115664 0.37561196 +H 10.65983320 13.40386660 11.14950240 -0.15225611 -0.20462582 0.23531391 +H 11.48585040 10.36806640 11.22706080 -0.58608313 0.67033072 -0.97581447 +H 10.01314100 11.02276060 10.35068320 -0.14945540 -0.18233996 -0.08621044 +H 13.51233380 14.17999580 10.59768760 1.10870130 0.00959595 -0.13892342 +H 12.07117180 14.92137600 9.84909340 0.27221275 -0.39009796 0.07405837 +H 12.32088160 15.15564120 11.58480840 0.44483284 -1.22909221 -1.00100387 +H 10.96748000 8.96092100 9.38159960 -0.29399162 -0.17677425 0.42731594 +N 9.90251880 6.89109520 9.54695660 -1.50675830 0.75971424 0.57559393 +O 11.36339080 9.82489960 9.18819480 0.12424856 1.30700904 -0.01660243 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=1.0 energy=-148.15377144 stress="0.00040011324699015355 0.000514215991735435 -6.822275308537569e-06 0.000514215991735435 0.00046643436204109166 -4.7280698654918235e-05 -6.822275308537569e-06 -4.7280698654918235e-05 0.0013413149911817763" free_energy=-148.15377144 pbc="T T T" +C 7.51972300 7.35358860 9.60537800 4.00289774 -4.22216625 0.43431270 +C 8.90822700 8.08253340 9.47503880 -0.94226553 1.67512848 0.86390116 +C 6.38641060 8.18775780 9.67854600 -3.22500320 4.09126039 0.90601792 +C 11.68450860 11.95891960 10.27430920 -0.49771478 -0.53924323 1.50081492 +C 11.72721020 10.38050080 10.32117400 -0.26811103 2.02820405 -0.73899680 +C 10.28174220 12.49398540 10.69925620 1.02512274 -0.96864893 -0.14834428 +C 13.07149000 9.91766140 9.87968040 2.26711088 -1.51198208 0.36478863 +H 7.52879840 6.61269780 8.74090900 -0.44293309 0.61132859 0.50952896 +H 7.57953660 6.64301060 10.52190940 0.01204701 0.88716389 -0.95187675 +H 8.95787080 8.80543720 10.38382220 0.12363990 -0.78109807 -1.26514066 +H 8.83221500 8.71719360 8.55701160 0.10388264 -0.06962415 0.39183644 +H 6.42640980 8.95417760 10.60325460 0.15032760 -1.31934760 -1.74167047 +H 6.30335940 8.83504520 8.74130140 -0.14316380 -0.47898462 0.92611518 +H 5.39852720 7.68562320 9.84154800 0.60521988 0.03955802 -0.32233673 +H 10.12583180 6.68922360 8.67114000 0.01037753 -1.32174578 -1.41438970 +H 10.22553120 6.79673940 10.30220380 0.22423231 0.31556064 -0.91035408 +H 12.47883500 12.40134340 10.95651340 -0.67282717 -0.36121155 -0.61554261 +H 11.87343020 12.30757220 9.25813040 0.21397153 0.04048298 -0.38490749 +H 10.96866860 10.03063700 9.59951580 -0.07670600 -0.21689889 0.37650535 +H 11.50295140 10.04293500 11.34379420 -0.14803644 -0.13476216 -0.10150723 +H 9.52605460 11.98411440 10.05247680 -0.01376718 0.26424937 0.23594159 +H 10.08398080 12.23217300 11.75540200 -0.05798942 -0.05363541 -0.18445106 +H 13.43095560 10.27278200 8.85964280 -0.57020722 -0.25881786 0.98376411 +H 13.87180760 10.20113380 10.64743200 -0.71248297 0.01728022 -0.86043677 +H 13.12639400 8.78114120 9.90060200 -0.11231079 0.92501950 -0.33992506 +H 10.34553220 14.17529560 9.71904680 0.02673385 0.04581885 -0.04309136 +N 10.16251240 7.34209160 9.40622700 -0.50808081 0.55016101 2.56852235 +O 10.22280920 13.89767320 10.64273780 -0.37396417 0.74695059 -0.03907825 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=1.0 energy=-148.29601974 stress="-0.0002722925514804766 -0.00015358360420783892 0.0002446707653268985 -0.00015358360420783892 -0.00016356103103611088 -0.00020677420685029135 0.0002446707653268985 -0.00020677420685029135 0.00021538129786695737" free_energy=-148.29601974 pbc="T T T" +C 7.94469160 7.64292940 9.61393960 2.88539716 -2.39128106 1.45149352 +C 9.12312160 8.61497960 9.50115820 0.27376879 -0.08329441 1.45956794 +C 6.63503420 8.23718880 9.69798100 -1.73974339 2.28078960 -1.26345873 +C 11.45065940 11.43360060 10.28431540 -1.56616564 0.67509005 -1.76583783 +C 11.08488980 11.37491180 11.73117380 1.18437159 1.90571937 0.61616560 +C 10.34826480 12.11858660 9.33464480 1.48258311 -1.83614981 2.55862257 +C 12.12376720 10.57113020 12.52716980 -2.10232291 2.19659073 1.74337375 +H 8.07104000 6.87281960 8.83247100 -0.32204000 0.10619442 -0.24619559 +H 8.12388040 7.03522260 10.57445620 -0.06965074 0.51686994 -0.84244099 +H 9.08793900 9.27096900 10.41629740 -0.10828616 0.03515007 -0.85439565 +H 9.01635780 9.17782600 8.59022040 -0.23795432 0.83738485 -0.53700232 +H 6.53921320 8.94165280 10.53990880 -0.04785778 -0.16229482 0.12093240 +H 6.42609080 8.86788520 8.78100960 0.08987926 -0.34990424 0.54380568 +H 5.83477940 7.51733660 9.72132140 -0.54322060 -0.51609094 0.25826767 +H 10.60096680 7.41995440 8.72486040 0.11560260 -0.48852143 -0.43797704 +H 10.72980800 7.57311880 10.37733840 -0.40681209 0.65986382 -1.27828936 +H 12.36167820 11.97119500 10.06267640 0.74944649 0.19102085 0.17098789 +H 11.53505840 10.42205620 9.88562680 0.23469380 -0.47481741 -0.07985624 +H 10.10223080 10.96158440 11.83271260 -0.93605409 -0.53140566 0.21736217 +H 11.01308560 12.45360160 12.14364840 0.07301901 -1.28978697 -0.33342785 +H 9.39772160 11.70623900 9.64076140 -0.97493186 -0.35292090 0.00270326 +H 10.34200180 13.15030940 9.54396700 -0.11400855 1.75853135 0.21924689 +H 12.26187340 9.64086640 12.10573820 0.30262852 -2.45707956 -0.84341314 +H 13.05402660 11.07584380 12.58877860 1.25036921 0.68268734 -0.16413391 +H 11.75503900 10.52146520 13.57734640 0.24677095 -0.44815110 -0.29666595 +H 10.85340720 11.01672880 7.77648440 -0.26761370 0.86117759 0.52660069 +N 10.49634100 8.08832820 9.47434680 0.08632191 -0.47514140 1.59000476 +O 10.64961500 11.96134160 8.01448460 0.46180942 -0.85023028 -2.53604018 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=1.0 energy=-131.9434311 stress="0.00041310330671877945 0.0003586370332336334 -2.7124830955466158e-05 0.0003586370332336334 0.0005867300007976749 -5.366087538905124e-06 -2.7124830955466158e-05 -5.366087538905124e-06 0.0006934308462479344" free_energy=-131.9434311 pbc="T T T" +C 6.74891540 8.58014240 9.98148260 1.62546895 0.16457411 1.91798872 +C 8.01154860 9.54096080 9.91828460 -2.31294048 1.13716370 -0.72707829 +C 5.41133020 9.29585360 9.97311260 0.78038183 0.71611272 1.79451130 +C 11.99731440 11.37173980 9.87513260 -0.88313081 -1.27424991 1.52301617 +C 13.23980880 10.49155680 10.17868860 -0.28746263 0.36687076 0.41215510 +C 11.38739200 12.05022400 11.15703380 1.85902280 -2.49622155 0.79731223 +H 6.81440200 7.92624840 9.13724580 0.06267432 -0.88702733 -0.78689043 +H 6.90973240 7.94098580 10.95116560 -0.48125910 0.78666320 -1.44964037 +H 7.92511200 10.21910820 10.76571200 0.05683881 0.33160460 0.43588055 +H 7.88954260 10.21432560 9.01184840 0.08781810 -0.53484199 0.58678647 +H 5.32211100 9.94656760 10.89481220 0.10965951 -0.29942423 -0.71221985 +H 5.31548140 9.94315940 9.10962680 -0.28696002 0.12702943 -0.48231019 +H 4.61721040 8.57896160 10.08086240 -0.74837973 -0.40813896 -0.35529877 +H 9.29049360 8.30098240 9.07771840 0.50081158 0.59799532 0.82438550 +H 9.43157740 8.38844320 10.69784360 0.28162367 -0.52624826 0.78227311 +H 12.23718640 12.12703540 9.15924300 0.21901648 0.61665329 -0.88568241 +H 11.21120680 10.66034820 9.49144940 0.43111508 0.62420955 -0.06011630 +H 14.08106940 11.11768960 10.58611580 -0.39656542 -0.45850733 -0.40267002 +H 12.96144560 9.74960040 10.97026440 0.12572311 0.29302451 -0.16193222 +H 12.12636140 12.72409560 11.60889820 0.14191950 -0.01114065 0.19906151 +H 10.53698260 12.62932200 10.97209120 -1.65809524 0.89048229 -0.59782874 +H 11.10897380 11.24048940 11.94119140 0.39022828 1.12788692 -1.03409451 +H 12.97875800 9.23605820 8.66457280 1.04445353 0.82778387 0.51774725 +N 9.31725080 8.97763920 9.89105600 0.35604060 -1.23147738 -1.83155879 +O 13.73858280 9.79458980 9.02016540 -1.01800274 -0.48077667 -0.30379704 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=1.0 energy=-131.8043574 stress="-0.00011430455770135777 0.00015782638238332234 2.4584056145028978e-05 0.00015782638238332234 0.0005196365988565548 -0.0002510401754577893 2.4584056145028978e-05 -0.0002510401754577893 0.0004907740880698789" free_energy=-131.8043574 pbc="T T T" +C 6.80750480 8.63535060 9.97923000 2.11895593 0.24164721 -0.09761069 +C 7.99275840 9.68940020 9.90050940 -1.16443988 -1.42608123 -1.96875360 +C 5.49756520 9.31576520 9.98994940 -2.20494489 -1.75832109 0.65111434 +C 12.95045680 10.71860780 9.47368040 1.82916217 0.99630095 -1.86120000 +C 12.19026800 10.97021120 10.70561140 -1.72840397 -0.54857321 0.63624758 +C 12.47560000 11.61971720 8.27196580 4.25119427 0.79634616 0.43499060 +H 6.89477140 7.94711300 9.12453200 0.00077479 0.04496761 -0.22186504 +H 7.00941280 7.98426860 10.85666440 -0.27750754 0.29361181 0.03696807 +H 7.90918160 10.29722940 10.75559680 -0.17877059 1.34844747 1.18647276 +H 7.87200220 10.29010180 8.94137920 -0.03925483 -0.26815058 1.01478460 +H 5.30562660 9.91412980 10.87017840 0.21849291 0.67007093 0.39590428 +H 5.29165400 9.86811220 9.09152180 -0.03081745 0.59065024 -0.61490740 +H 4.67282800 8.53258880 10.06759820 0.58680224 0.63111010 -0.25905644 +H 9.41572620 8.47332040 9.03572040 -0.08845849 1.05455053 1.54484607 +H 9.50666820 8.56016480 10.73194840 -0.22603776 0.38077555 -0.68021812 +H 14.05753800 10.86299520 9.66596600 -0.77587042 -0.01494914 -0.16888260 +H 12.86207820 9.68647580 9.13258740 -0.21743621 -0.48217087 0.09418448 +H 12.35135120 11.99263120 11.09966780 0.01037951 -0.27234819 0.01186420 +H 11.08938320 10.83214640 10.46119720 0.67477906 0.31720027 0.30620864 +H 12.57521960 12.72529420 8.51640420 -0.14673939 -1.01608459 -0.24951588 +H 13.10175920 11.41196960 7.32165020 -0.75069898 0.30233106 1.31368291 +H 11.50946740 11.38151260 8.06641840 -3.22672671 -0.52721835 -0.74504633 +H 12.36184160 9.15737360 11.51243000 -0.38358614 -1.16436732 -0.65054683 +N 9.31596180 9.13685360 9.88084860 1.27828548 -1.83319045 -1.00620563 +O 12.55106140 10.05238560 11.75575940 0.47086690 1.64344515 0.89654004 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=1.0 energy=-131.69771126 stress="0.00029030328114996296 -0.00026545077145592066 9.250626184146603e-05 -0.00026545077145592066 0.00015809571598512245 -6.470812184753608e-05 9.250626184146603e-05 -6.470812184753608e-05 -8.12523652573323e-05" free_energy=-131.69771126 pbc="T T T" +C 6.84929840 8.63057140 9.95160440 -1.99597518 -1.19476935 2.34444949 +C 7.99929560 9.60248620 9.84716480 0.32005564 -1.66732968 0.49729120 +C 5.41710160 9.28199960 10.05117760 0.96622139 0.97345679 -1.61277962 +C 11.94760480 11.42411460 10.04762980 0.90556753 -3.39671960 -2.39148463 +C 13.11292020 10.32181660 10.19624860 -1.38972803 2.68459708 -2.04045245 +C 11.25774340 11.67089160 11.28958240 0.35181955 1.84480865 2.79955236 +H 6.82931400 7.91677100 9.13217120 0.20116147 -0.21189680 -0.51903959 +H 6.93799280 7.94871900 10.91325960 0.22200832 1.12615911 -1.44539170 +H 7.99749920 10.23351320 10.72560400 0.00359832 0.69787174 0.29348687 +H 7.88536340 10.17044340 8.94315420 -0.02360577 0.78646740 -0.61940169 +H 5.38015840 10.00665240 10.88396340 -0.24000188 -0.39637081 0.12630081 +H 5.29764100 9.94255700 9.11928600 -0.10004820 -0.72261204 0.87038532 +H 4.58054440 8.55247240 10.04369460 0.39922664 0.27385041 0.26933940 +H 9.36258420 8.25405840 9.01564000 -0.14529651 0.38414617 0.48325045 +H 9.54408140 8.42964420 10.64843660 -0.18868329 -0.14738342 0.34023302 +H 12.38840600 12.25596500 9.54757380 0.33698730 1.13202705 -0.29212544 +H 11.24360620 10.92347120 9.30415920 0.37931464 0.57667649 0.53434079 +H 13.85256060 10.73176780 10.79742780 1.60189013 0.68982869 1.64519503 +H 12.67399460 9.48375720 10.62610360 -0.77400588 -2.10150691 0.92135579 +H 11.93651260 12.19268420 12.05602720 -0.55478349 -0.64381876 -0.69213704 +H 10.41814060 12.35324940 11.21921220 -0.50481931 0.34877612 -0.31484136 +H 10.87198380 10.79169520 11.77835000 -0.15767175 -0.79844598 0.20539013 +H 13.11372960 9.78546140 8.35656560 -0.93953596 -0.49666957 -1.14665240 +N 9.29834060 8.92811600 9.80142140 0.61810280 0.09894985 -1.03926230 +O 13.78290760 10.06416600 8.96427360 0.70820152 0.15990738 0.78299755 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=1.0 energy=-132.07267699 stress="0.0004507960924054448 -0.0002901076472879213 0.0002809947381301846 -0.0002901076472879213 0.00017528406441218245 0.0001873516041259663 0.0002809947381301846 0.0001873516041259663 0.0005120707039092503" free_energy=-132.07267699 pbc="T T T" +C 6.84039000 8.63099580 9.95393540 -1.12585642 -0.30609220 1.06503689 +C 7.85522340 9.74240060 9.98382780 1.96403528 -1.85758146 -1.45040005 +C 5.42963920 9.20854720 9.99248200 -1.46572679 0.24285061 -0.11740325 +C 13.11649340 10.75791640 10.74070180 -1.59198673 1.57842617 -1.81574926 +C 12.17252660 10.93285320 9.41496220 0.39871292 -0.25847533 2.23379357 +C 14.38436080 10.09629920 10.36360940 1.24696366 -0.17796152 2.05701837 +H 6.91916160 7.98110380 9.07908520 0.26604042 -0.03580844 -0.32460330 +H 6.93264220 7.95901980 10.83523920 0.33896769 0.18013351 -0.13348654 +H 7.70345540 10.36493420 10.81855260 -0.15114613 1.06546988 1.27379139 +H 7.79329400 10.33444760 9.05989620 -0.08116331 0.20718116 0.06533712 +H 5.20231300 9.92161800 10.83902740 0.44437651 -0.71072018 -0.39263522 +H 5.27773140 9.81391100 9.08620180 -0.10676779 0.08559035 -0.12492617 +H 4.59279560 8.43974760 9.97210120 0.91617141 0.53245017 0.14004056 +H 9.42890560 8.59527240 9.21254300 -0.03660574 0.24024543 0.45105094 +H 9.44288660 8.62270880 10.89579880 -0.29648358 0.90431600 -1.36369402 +H 13.28311400 11.78112900 11.17875120 -0.18330824 -0.61601005 -0.34658765 +H 12.49876180 10.21261720 11.42604660 -0.25012621 -0.63132441 0.82223649 +H 12.74822040 11.59297480 8.79635320 0.05779250 0.79625486 -0.85708104 +H 12.10271440 9.93796200 8.87656920 -0.22363737 0.65070360 0.48017395 +H 14.96219940 10.62268140 9.64312380 0.44943844 0.75317312 -1.09062600 +H 15.08603000 10.01073120 11.23782520 -0.41100971 0.00118517 -0.30966556 +H 14.24221800 9.09997560 10.02521940 -0.24461863 -1.26355320 -0.57246776 +H 10.37161780 10.70770580 9.88550720 -1.52443613 -1.33044706 0.42980407 +N 9.30220140 9.23061020 10.02369460 -0.72791922 -0.65087498 0.89063912 +O 10.88182640 11.50886840 9.77903220 2.33829317 0.60086882 -1.00959664 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=1.0 energy=-132.08265255 stress="0.00026640028599773214 -6.159212331454837e-05 0.0002780213892882689 -6.159212331454837e-05 4.894037210507273e-05 0.00011918031852484263 0.0002780213892882689 0.00011918031852484263 0.00050400309773388" free_energy=-132.08265255 pbc="T T T" +C 6.85241280 8.60948720 9.94870160 -0.55275302 1.09058511 -2.19518632 +C 8.13082400 9.46196260 10.10083900 -1.43029549 -0.92962391 0.17224808 +C 5.52701080 9.43614220 9.99384780 2.26086403 0.56232743 -2.33741811 +C 12.26786080 11.67956960 9.77538020 -0.69182080 0.26009237 1.60272317 +C 12.61793940 10.34289520 10.50295080 2.51280525 1.86005791 -0.33579349 +C 13.39673420 12.35983340 9.03176300 0.91725669 1.76198531 1.51951388 +H 6.91157300 7.98430780 9.00384540 -0.06565489 0.68613688 0.49426319 +H 6.83633300 7.90081520 10.70299720 -0.03332557 -1.69574215 2.01204666 +H 8.04172980 9.96770820 11.06933760 0.34961808 0.29343076 0.07360893 +H 8.12510640 10.17311640 9.30542940 0.15774097 1.05311146 -0.64471426 +H 5.48791300 9.99218740 10.90313400 -0.28979074 0.65226775 0.84415299 +H 5.54157320 10.13755540 9.08660580 -0.06373644 -0.42337748 1.16313195 +H 4.67253480 8.83284200 9.84279080 -1.16972696 -0.92513393 0.13068327 +H 9.46730940 8.22494980 9.11060540 -0.22248377 0.36523860 0.58322311 +H 9.32904560 7.96477140 10.72200640 0.07541556 -0.66090537 0.55640414 +H 11.41227860 11.54423980 9.10998240 -0.29669823 -0.30153520 -0.25002112 +H 11.88247700 12.31832100 10.60508900 0.11437751 0.15180042 -0.41264056 +H 12.99162400 9.73304380 9.68753900 0.02052203 -1.23323752 -0.40320496 +H 13.56024720 10.52248120 11.13257820 -0.98306488 -0.02787219 -0.43092968 +H 13.78871760 11.72907040 8.24197680 0.39271601 -0.19162173 -0.34957862 +H 13.07457840 13.36130240 8.58804620 0.23175315 -1.11236697 0.33585556 +H 14.24236060 12.64504040 9.80280620 -1.13760304 -0.62676954 -1.42931911 +H 10.94224700 9.45909960 10.66144940 -0.06515166 0.12379010 0.89877352 +N 9.34557900 8.69539560 10.03173680 1.12798826 -0.09032792 -0.89416795 +O 11.64159540 9.80309920 11.31248040 -1.15895207 -0.64231017 -0.70365429 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=1.0 energy=-131.61656653 stress="3.105891033109251e-05 -2.3207210439404763e-05 0.00012579634940582452 -2.3207210439404763e-05 -0.00011087206472361478 4.377251489600566e-06 0.00012579634940582452 4.377251489600566e-06 0.0004376023285434774" free_energy=-131.61656653 pbc="T T T" +C 6.57027960 8.65355300 10.00598060 2.53515801 -1.44391615 -1.34013918 +C 7.69802180 9.67724280 9.93927460 0.88658630 1.81106393 -1.09614113 +C 5.23963320 9.22394140 9.98115080 -2.37043189 1.19651967 2.03982107 +C 12.42831100 10.19007220 10.32581080 0.98279444 -0.73036100 1.61951359 +C 13.07175860 11.38931300 9.71996260 2.21597166 0.15133717 1.55811367 +C 12.44953060 9.00080280 9.43452940 1.09921949 -1.00079459 -2.66259520 +H 6.69467420 8.02616000 9.06424880 -0.01659720 0.10671520 0.87462737 +H 6.77942020 8.00311880 10.87986580 -0.30899089 -0.02520076 -0.16746700 +H 7.64904820 10.36781340 10.81602840 -0.10355731 -0.18790613 -0.33138387 +H 7.57411300 10.35317060 8.98946820 0.00103592 -0.93182640 1.43541789 +H 5.06366820 9.88113920 10.89850400 0.17544678 -0.45695003 -0.76951592 +H 5.03405640 9.86813520 9.13134840 -0.01212327 0.09943980 -0.50128655 +H 4.44989800 8.45485100 10.06707580 0.07952742 0.09339493 -0.27154914 +H 9.19187260 8.64335400 9.07312020 0.51975186 -1.51736489 -1.55860657 +H 9.23965260 8.67262720 10.68643560 0.86314430 -2.16429809 2.56222051 +H 12.94353920 9.92141600 11.33510520 -0.57074813 0.50543510 -1.36682429 +H 11.40943080 10.40629920 10.57130980 -1.12173140 0.29666244 0.25280895 +H 14.18295140 11.15812680 9.54460060 -1.10101403 0.45533090 0.24598428 +H 12.67929440 11.66674040 8.78157720 -0.87530433 0.22771902 -1.59953569 +H 13.50542180 8.63157760 9.19085020 -0.81159917 0.71075078 0.14914853 +H 12.03080380 8.11259440 9.87403280 -0.72829545 -0.48345374 0.41385241 +H 11.94125420 9.15667900 8.39727840 0.60166656 -0.07645828 1.56161601 +H 12.13628220 12.69937760 10.86945000 -1.64328480 0.13586733 0.31873943 +N 9.12167660 9.18152000 9.88509780 -2.31908655 3.43526761 -0.87318139 +O 13.02449880 12.52614700 10.60734100 2.02246168 -0.20697383 -0.49363777 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=1.0 energy=-131.9378304 stress="0.0006510357575179018 -0.0002433931658578849 -0.000201998971772788 -0.0002433931658578849 0.0004615846720012257 8.322492555996733e-05 -0.000201998971772788 8.322492555996733e-05 0.000162347525624311" free_energy=-131.9378304 pbc="T T T" +C 6.55070320 8.61752920 10.02268160 0.47514027 1.17015340 -1.21590868 +C 7.69872720 9.70176460 9.95576680 -0.03361658 -0.79370948 0.96371387 +C 5.15687640 9.29416620 10.02719600 1.06472183 -1.19083638 0.40437270 +C 12.25869940 10.48474860 9.63053100 -2.15715258 -0.51380736 -2.13659737 +C 13.27863200 11.15232960 10.39666920 3.00609748 2.01071377 -0.60337201 +C 12.45939240 8.98846960 9.52142300 0.74514372 -0.51976076 -0.17377851 +H 6.68618680 7.92245260 9.16894320 -0.21534834 0.23038319 -0.09528443 +H 6.72167680 7.99073740 10.87803940 -0.00672783 -0.32518225 0.97263283 +H 7.58219660 10.33691740 10.87335400 0.11634893 -0.10837068 -0.58582998 +H 7.56732940 10.35515100 9.05693920 0.19838628 -0.36551358 0.43508014 +H 5.10289580 9.96707600 10.87771140 -0.29893077 0.24121245 0.33935336 +H 5.01786080 9.84786340 9.12769620 -0.10027192 0.76949979 -0.96346763 +H 4.36014020 8.55170240 10.04983840 -0.28542322 -0.16928956 0.28083338 +H 9.17805100 8.49287360 9.15194020 0.04620357 0.92605618 1.04583772 +H 9.27659660 8.50556800 10.81300860 -0.58224961 1.10672300 -1.05417209 +H 11.24744600 10.66802640 10.05957860 0.31931494 0.00807216 -0.09212533 +H 12.21930600 10.92662940 8.57693480 0.03388669 -0.33775272 0.86665068 +H 13.38014840 10.80455400 11.38660080 -0.04142765 -0.76383170 1.57389372 +H 14.35298880 11.00686340 9.93708920 -1.46995603 0.17502793 0.42957355 +H 12.45193460 8.52010660 10.51594220 -0.09192551 -0.08801282 0.05130012 +H 11.72664560 8.48052460 8.88799000 -0.32698360 0.11131241 0.04168289 +H 13.43823160 8.73734480 9.06427140 -0.03773850 0.12668154 0.14444770 +H 12.91208200 12.95484140 9.71185440 -0.13359863 0.45176678 -0.98317043 +N 9.10478260 9.16079440 9.98252360 -0.47603765 -1.49662676 -0.51275197 +O 13.01755560 12.56910340 10.57708960 0.25214472 -0.65490853 0.86708574 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=1.0 energy=-132.05276774 stress="0.0005944585307482724 -2.9822055433652727e-06 6.974144956890385e-05 -2.9822055433652727e-06 0.0006437183620149352 -4.079519021277683e-06 6.974144956890385e-05 -4.079519021277683e-06 0.0004489245634110304" free_energy=-132.05276774 pbc="T T T" +C 6.64949540 8.61218500 9.96333720 1.08697010 0.95700999 2.31533297 +C 7.93428620 9.52586160 9.87537180 -0.33138445 -1.72961732 -2.00774070 +C 5.38180420 9.47413680 9.97954500 -0.93769143 -1.17758511 2.02109219 +C 12.82221660 11.55679280 9.65814300 -1.13807691 1.53289172 -1.95335916 +C 12.65121720 10.21941360 10.34553840 -1.36710193 0.68525018 1.41807341 +C 13.60254220 12.64445900 10.45001400 0.75344202 -1.93229750 -1.51930311 +H 6.66924420 7.93715400 9.13637680 -0.11710501 -0.79843561 -0.80897866 +H 6.76540900 7.99717960 10.94626500 -0.36255573 0.71716216 -1.38702115 +H 7.91819100 10.21694240 10.66660520 0.17205611 1.07717527 1.42753571 +H 7.83241420 10.13548460 8.92628520 0.40274046 -0.49740746 0.63747730 +H 5.37303100 10.19427220 10.87813880 0.01520380 -0.75503026 -1.25132247 +H 5.25056880 9.98613500 9.05130220 -0.01881268 0.79951540 -0.79291339 +H 4.45733740 8.80327440 10.08516760 0.95425267 0.75970892 0.00428739 +H 9.20849060 8.15082340 9.04496700 0.21066903 -0.31489329 0.30682408 +H 9.32120940 8.24310300 10.71775640 0.02687752 -0.83831579 0.66323185 +H 13.26815620 11.38514940 8.62051920 -0.21281633 0.14963327 1.02852744 +H 11.78170660 12.01267960 9.41888280 1.12114828 -0.77272047 0.29925696 +H 13.64129140 9.82087620 10.58470760 0.17021198 -0.31428453 0.14883142 +H 12.08743140 10.45233240 11.35388940 0.88542624 -0.59911772 -1.21193329 +H 14.58263560 12.18162340 10.67655900 0.00859731 0.46846706 0.26247894 +H 13.75791480 13.56046340 9.87798500 -0.03522386 0.10949466 -0.13487481 +H 13.06896360 12.84289840 11.33568280 -0.59538716 0.48881293 1.51429771 +H 11.00607380 9.33014120 9.72016740 -2.38264728 0.25496468 0.36184432 +N 9.23295640 8.75949760 9.86688920 -1.20702630 1.78245903 -1.07618013 +O 11.93469420 9.26317520 9.57043240 2.89823354 -0.05284021 -0.26546484 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=1.0 energy=-131.70095151 stress="0.00028984048573129696 0.0002642599726543207 1.8775713993991144e-05 0.0002642599726543207 0.0003561012141814422 0.0004725544301239126 1.8775713993991144e-05 0.0004725544301239126 0.00019131715319060534" free_energy=-131.70095151 pbc="T T T" +C 6.73712760 8.59467020 9.96491840 2.17851823 1.47477066 -1.65048475 +C 7.94065160 9.58425280 9.79258940 0.11939411 0.55511107 2.56663770 +C 5.45687160 9.30129680 9.97219460 -2.99686323 0.60622133 1.11334519 +C 12.04546940 10.97836800 10.60910000 0.42828399 0.46986356 0.77032988 +C 13.14596800 10.72200200 9.60983240 -0.92241798 0.61827659 -0.01342403 +C 12.18162860 10.12024340 11.82693920 0.71469306 -2.66198396 0.93643344 +H 6.83668880 7.93425400 9.11239040 -0.22335919 -0.66520007 -0.46670981 +H 6.87842100 8.02799560 10.84140920 0.23406358 -0.92301152 1.40164000 +H 7.92457800 10.32598200 10.71382120 -0.00381207 -1.05617591 -1.52707071 +H 7.79609660 10.20568080 8.90254380 0.01168235 0.02766433 -0.19663365 +H 5.35239240 9.98365080 10.89664180 0.14617651 -0.72662697 -1.12828631 +H 5.20002620 9.92305180 9.07330900 0.41296972 -0.42790559 0.45424375 +H 4.62763840 8.52042160 10.08032660 0.56469841 0.96157909 -0.14859437 +H 9.35294240 8.34424000 8.98115980 0.15562176 -0.18108763 -0.03475130 +H 9.54425160 8.51568100 10.58866920 0.22085217 -0.83543926 1.52059142 +H 12.06191500 12.02101060 10.94458720 -0.04423059 0.35644511 -0.28130425 +H 11.09295060 10.75794020 10.15367280 -0.73412382 -0.01878216 -0.41315956 +H 14.09580880 10.99367780 9.99856640 1.27710359 0.04592557 0.73964208 +H 13.13488860 9.68434880 9.33431020 0.16472856 -1.15200907 -0.18698200 +H 13.12221740 10.23016120 12.42193560 -0.10536268 0.27323486 -0.58781191 +H 11.41479240 10.23004960 12.61484680 -0.28620226 0.04991270 -0.46308947 +H 12.21069920 8.99377420 11.51264840 -0.24793687 1.48981048 0.53327280 +H 12.08632640 11.33763480 8.03336520 2.84333422 0.67162914 1.22636527 +N 9.29114800 8.99194480 9.76597120 -0.82403136 1.17703640 -1.93325230 +O 13.04144440 11.53913020 8.46479840 -3.08378022 -0.12925876 -2.23094711 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=1.0 energy=-131.66528823 stress="0.00047892958244319926 -0.00019663885735811632 0.00025386777257859736 -0.00019663885735811632 0.00040862089828342605 0.00018019872232053982 0.00025386777257859736 0.00018019872232053982 0.0004500163032212934" free_energy=-131.66528823 pbc="T T T" +C 6.34023420 8.38583880 10.03847500 -0.81308878 -1.23022045 -2.60573764 +C 7.74821060 8.94597880 9.76539820 -1.29916953 -0.98792397 -1.33293096 +C 5.18711560 9.43789800 9.99945560 3.05039003 -0.23529539 3.85712378 +C 12.39534300 11.59725980 9.61408540 0.82091159 -0.99054404 -1.66614059 +C 13.34762340 10.76784960 10.46146780 0.97039688 1.51996034 0.31648939 +C 10.96906400 11.33533640 9.94576900 -2.26302325 1.28808555 -0.48006017 +H 6.08771460 7.56195300 9.22683140 0.58302138 1.32853526 1.13598973 +H 6.35364960 7.81011300 10.94606520 -0.11853215 -0.23730600 1.00461418 +H 7.89469740 9.66574760 10.53265820 0.63762627 1.27820131 0.89130145 +H 7.67967860 9.43482820 8.76647080 0.36262777 0.05755848 0.39699835 +H 5.42157940 10.15271800 10.89904800 -0.70488717 -0.75625851 -1.46056193 +H 5.24068260 9.96402480 9.11076820 -0.25555532 1.26641982 -2.01985877 +H 4.27533000 8.94245640 10.19018860 -1.42696753 -0.40963427 0.04911681 +H 9.69084940 8.20794260 9.46395360 -0.82727521 -0.19239461 0.33357680 +H 8.78918560 7.39397680 10.66542680 0.08460894 0.77212716 -1.61809677 +H 12.62216240 12.67561700 9.65602980 0.17955460 -0.19658756 0.02934401 +H 12.57368280 11.21958900 8.56272640 -0.06386254 0.66708457 0.39602066 +H 13.22150060 11.04655420 11.49630280 -0.06998525 0.16262262 0.82898666 +H 13.16116620 9.71300300 10.41050340 -0.31400799 -1.02645006 -0.33596072 +H 10.74986840 11.72372480 10.94435440 -0.13744516 -0.08021818 0.39433179 +H 10.21411760 11.91784560 9.26810840 1.25895950 -0.91964053 0.79562648 +H 10.66200140 10.28562040 9.92277280 0.11234979 -0.22410380 -0.05501484 +H 14.91850240 10.70617800 9.27893900 0.03840636 0.45945518 0.98029772 +N 8.73107820 7.86655640 9.70068380 0.74457252 -0.63768114 1.36290063 +O 14.75784680 11.04969100 10.20391960 -0.54962573 -0.67579176 -1.19835605 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=1.0 energy=-148.0766138 stress="-0.00033341717951998717 -9.38194129464606e-05 0.0001911842652198062 -9.38194129464606e-05 -0.00026747628472197966 -0.00012098775970355241 0.0001911842652198062 -0.00012098775970355241 0.0005127679678597392" free_energy=-148.0766138 pbc="T T T" +C 8.08689100 9.91624120 8.10128060 -1.25260819 0.55735999 1.86690520 +C 9.13932500 10.96050040 7.78051440 -2.27248486 1.56850364 -0.79664453 +C 6.67266600 10.49125320 8.40812220 1.62127791 3.40196541 -2.51435129 +C 11.54012140 9.20368880 11.62722360 -4.35940846 -0.58506524 -3.13444442 +C 11.01573220 10.58286340 11.15890240 2.94660820 0.51960915 1.11056344 +C 11.75314900 8.25481760 10.42234780 -4.05587316 0.64312068 0.40005227 +C 10.98650480 11.58842040 12.36143820 -1.33273049 -2.09150531 -0.24189190 +H 8.00403260 9.20901140 7.30369820 0.07855773 -0.78534909 -0.80402815 +H 8.36811000 9.37368360 9.03239600 0.24553548 -0.09661772 -0.36016613 +H 9.20994540 11.72728020 8.56226600 0.08307829 -0.11251212 0.48513164 +H 8.74052280 11.60158120 6.92402160 0.34314360 -0.63896300 0.39984475 +H 6.73238380 11.25736620 9.20521380 -0.03366969 -0.28952287 0.04824650 +H 6.28824700 11.11923700 7.46978860 0.59929630 -1.20165548 1.54225375 +H 5.94455340 9.79284200 8.63271060 -1.54781972 -1.74552055 0.56448818 +H 10.37495060 9.81269900 6.70425400 0.07934972 -0.71789742 -0.59538454 +H 10.85087660 10.00179020 8.31412620 -0.65531198 0.60019778 -1.57661034 +H 12.39828240 9.24744480 12.13501860 3.78668349 0.64449293 2.28784046 +H 11.77189740 10.97904160 10.42270820 -0.53136322 -0.24871408 0.24094478 +H 10.08425180 10.46984660 10.65304520 -1.06800215 -0.09614427 -0.32051489 +H 10.73169200 8.17357380 9.83975880 1.60951147 0.17252269 0.86825427 +H 12.45907380 8.63925080 9.76929260 1.77588626 0.68772192 -1.47709989 +H 11.97056340 7.26544080 10.73117780 0.58955259 -1.29364370 0.40069441 +H 11.95600040 11.63471880 12.85284240 0.27514255 0.09044405 0.10841345 +H 10.21854800 11.17567760 13.08423020 0.69478773 0.64849040 -0.39447681 +H 10.68404240 12.54538560 11.99397920 -0.25014538 1.01386855 -0.05006870 +H 10.68789840 7.82268860 12.71752860 0.74167549 -3.23705755 0.84861811 +N 10.40497580 10.47025940 7.45812280 2.71109685 -0.53939795 1.72920485 +O 10.50653160 8.69100400 12.48976860 -0.82176636 3.13126915 -0.63577446 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=1.0 energy=-148.50683031 stress="0.0003005466524405797 -0.000431786321819233 -0.00015242299558588092 -0.000431786321819233 0.0003160842278094987 -0.00023252051937568756 -0.00015242299558588092 -0.00023252051937568756 -0.00016132869288214743" free_energy=-148.50683031 pbc="T T T" +C 7.89283800 9.99826680 7.54061220 0.61858164 -1.20203102 2.28995745 +C 9.05064840 10.98016440 7.47661240 -0.24875802 0.90949775 0.31054691 +C 6.58995300 10.56107000 8.09205020 -0.33718792 0.86609213 -1.71675668 +C 11.27109940 9.30868300 11.46365640 0.46716822 1.10587658 2.10144371 +C 10.96964500 10.61858600 12.23246960 -0.28344538 -1.31742687 1.41651640 +C 10.07674520 8.88920280 10.70920620 0.68807005 -0.96928032 -2.72706814 +C 12.14097860 11.11593060 13.05893140 0.68111273 1.59616548 -1.55328353 +H 7.79265240 9.51994740 6.58932420 -0.38204046 -0.48154487 -0.95831528 +H 8.22470900 9.17932280 8.28081340 -0.32805950 0.60975502 -0.93340296 +H 9.11792760 11.47311000 8.48105000 0.35193209 -0.28871676 -0.36756003 +H 8.74664460 11.81941320 6.82279780 0.23322940 -0.05351677 -0.19531504 +H 6.67738360 11.00520860 9.05894180 0.36037593 0.29613988 1.09418306 +H 6.21110820 11.38384180 7.43943280 0.20919347 -0.15579709 0.10805233 +H 5.75627360 9.86937520 8.12376820 -0.14017468 -0.66064556 0.04611906 +H 10.34762180 10.05745340 6.21545520 -0.31502628 -1.75998529 -4.29173911 +H 10.66444960 9.71052580 7.70944700 -0.21378430 0.74047760 -0.36270382 +H 12.12646820 9.52937040 10.82539740 0.37419680 -0.08573201 -0.48274288 +H 10.66016220 11.35315420 11.51636100 -0.28603221 0.74106045 -0.60749544 +H 10.10126720 10.44110720 12.94730240 0.56342134 0.02975280 -0.78030431 +H 9.27254160 8.65343240 11.32557760 -1.64116435 -0.41673415 1.51149946 +H 9.71314480 9.66781020 9.99652880 0.37584100 -0.26882336 0.27509249 +H 10.28316860 7.94960760 10.10961500 -0.15201957 0.71205492 0.26315411 +H 13.03899280 11.27327560 12.39251140 -0.55960717 0.03340139 0.32707619 +H 12.48948620 10.44638640 13.80257560 0.04021914 -0.90973044 1.03637870 +H 11.90789120 12.10786540 13.50070740 0.11023796 -0.34692058 0.02804393 +H 11.91215900 7.50876340 12.01062860 -0.17656354 0.75819737 0.62475791 +N 10.36201820 10.47303260 7.05744620 0.19936115 1.16366529 4.95851394 +O 11.70260460 8.35192760 12.50128640 -0.20907753 -0.64525158 -1.41464843 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=1.0 energy=-148.50082852 stress="0.00016228052926535376 0.00021852453434577045 -1.5697632628943178e-05 0.00021852453434577045 0.00036957079033168226 7.361236487217627e-05 -1.5697632628943178e-05 7.361236487217627e-05 0.0010268504974055355" free_energy=-148.50082852 pbc="T T T" +C 7.96675840 10.00078100 7.80073740 0.72351974 -0.51630091 -0.02438567 +C 9.09006500 11.02613220 7.80348000 -0.19284267 0.00921202 -1.50936601 +C 6.65484400 10.61068740 8.12759880 -1.71992711 0.04971076 1.10562322 +C 10.56060900 9.47143840 11.78906620 1.82502652 -0.77183090 1.80929824 +C 12.04566500 9.08708340 11.56465120 0.66754325 2.44427777 1.06963293 +C 9.72533240 8.51875280 11.06154980 -3.56159759 -0.58367757 -1.91181498 +C 13.03497520 9.83201780 12.56593600 -1.64728944 -1.59313519 1.10385168 +H 7.89393820 9.49445760 6.80759900 0.28952030 0.16355174 0.33240233 +H 8.23727380 9.23454340 8.54684160 -0.15139890 -0.18678102 -0.08070643 +H 9.17748820 11.59164760 8.71424920 -0.38019063 0.37939116 0.86107074 +H 8.88049920 11.74413020 6.99321500 -0.19130895 0.30322274 0.06627828 +H 6.68471380 11.12538920 9.13801400 -0.14691639 -0.54327255 -0.70030831 +H 6.37088940 11.39906600 7.41332240 -0.05934995 -0.07995488 -0.11802845 +H 5.83608240 9.81644200 8.13669360 0.65216354 0.95393012 0.08727631 +H 10.45803140 9.84788340 6.70745080 -0.24381075 1.44507855 1.62731666 +H 10.76043060 9.99006080 8.36001460 -0.19036799 0.38727877 -0.53246648 +H 10.34859860 9.31403700 12.90464880 0.17865191 0.42199186 -0.77746165 +H 12.19262800 8.03588520 11.68909860 -0.01822473 -1.02451548 -0.02866623 +H 12.33277620 9.39635040 10.55152500 -0.10264057 -0.17106648 -0.27435467 +H 9.91879460 8.49295940 9.94949920 0.09686540 0.05417681 0.76638459 +H 9.72556240 7.47189040 11.41837680 0.36678515 0.27685446 0.14141909 +H 8.59268240 8.82329400 11.12765820 1.54585924 -0.36988011 -0.05545655 +H 12.75843380 9.45734600 13.65415740 0.77579726 0.72802176 -1.78320055 +H 12.92117340 10.90996520 12.53681860 -0.23383652 0.41699280 -0.04639544 +H 14.07098080 9.60411980 12.31788340 0.27726203 -0.23651155 0.14681721 +H 9.49119780 11.08243720 11.61433760 -0.39296226 0.17448742 0.04074171 +N 10.41490580 10.54506100 7.54645780 1.61905386 -2.33440543 -1.12050159 +O 10.39706100 10.82170260 11.40491800 0.21461626 0.20315335 -0.19499995 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=1.0 energy=-148.57992339 stress="-4.6275097912101556e-05 0.0003574352681004993 7.943900088646207e-05 0.0003574352681004993 0.0003493335333532287 0.00025881605973812497 7.943900088646207e-05 0.00025881605973812497 -0.00023480363220639003" free_energy=-148.57992339 pbc="T T T" +C 7.91348160 9.76144640 7.90795300 0.35739950 0.03030915 -1.17550715 +C 9.04555760 10.62681480 7.29137080 -2.20912929 1.05339057 -0.49207278 +C 6.63174720 10.49386820 8.20468840 0.71707762 1.68971571 0.58266212 +C 11.07324300 9.30471560 12.02989880 -0.76956023 1.28068515 0.70681970 +C 10.79659220 10.81123420 11.99499500 3.03121917 0.08452680 -1.27432117 +C 11.28666900 8.88097380 13.45200000 1.58398030 -2.27020516 0.52093249 +C 10.49572260 11.34675620 10.63041940 -0.62061097 -0.49145113 -2.11556007 +H 7.69386500 8.92989600 7.23168480 0.03738531 -0.34277571 -0.23361460 +H 8.29666340 9.33485420 8.80047060 0.50242001 -0.71766644 1.29337050 +H 9.13460980 11.48690860 7.94921680 0.33400435 0.49399812 0.36983891 +H 8.62202360 11.07464520 6.35421400 0.32759002 -0.24738741 0.20810890 +H 6.83346980 11.31804660 8.96527280 -0.26082341 -0.56090280 -0.77445625 +H 6.21717300 10.94909260 7.29645160 -0.11977918 0.12636314 -0.01825345 +H 5.88917800 9.86322620 8.65144340 -0.64863866 -0.63519166 0.26746633 +H 10.19597820 9.23475280 6.40596620 0.41505794 0.82242378 0.66627741 +H 10.69041660 9.73645760 7.87623960 1.22675204 -0.98233064 2.14201038 +H 10.15159860 8.80996700 11.69626240 -0.20132515 -0.29826937 -0.52204734 +H 10.05134960 11.05366400 12.66205720 -2.04566124 0.44429338 1.78923803 +H 11.72299840 11.35382360 12.35639280 -0.53058770 -0.52843902 -0.05924190 +H 12.19109260 9.29192420 13.90935360 0.20604354 0.50863182 -0.10874235 +H 10.48938240 9.01939240 14.15730040 -0.93380217 0.38082013 0.20488830 +H 11.50575600 7.76285900 13.49833280 -0.32590758 0.74434067 -0.15855391 +H 9.58728620 10.82811460 10.15958900 0.72467085 0.69246459 0.65401430 +H 11.32053920 11.09307560 9.91403860 -0.29772632 0.23910994 0.45698206 +H 10.35036620 12.44753720 10.56556440 -0.05673740 -0.43191914 0.21148855 +H 12.33329160 8.04979120 11.31799700 0.21590078 0.38080527 -0.25194269 +N 10.32973420 10.06994000 7.03788720 -0.67615868 -0.74148984 -2.86665847 +O 12.19004340 9.01569620 11.20252580 0.01694654 -0.72384989 -0.02312588 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=1.0 energy=-148.54402299 stress="0.00040083086450190205 0.00019017918876375607 0.00029085652851888126 0.00019017918876375607 0.0002887955946885329 -0.00022764372870319693 0.00029085652851888126 -0.00022764372870319693 0.001251191668867972" free_energy=-148.54402299 pbc="T T T" +C 8.03424600 9.86266040 8.21858400 1.54129199 -0.51203312 -2.14019845 +C 9.21091000 10.86268520 7.89193500 -2.09919156 1.24564292 0.07307474 +C 6.69767140 10.55261640 8.41843880 0.36335635 -0.41896631 -1.07742950 +C 11.07622560 10.30640800 11.44925900 -0.70890698 -1.66073801 -1.34375053 +C 11.83121760 8.92950560 11.36361960 -0.62917643 0.66028323 -1.52782367 +C 11.91100880 11.43691980 11.94746440 1.70575977 -2.14489839 1.87429711 +C 10.94812340 7.77527820 10.74560080 -1.29558256 1.74478846 1.09179518 +H 8.04255600 9.15496780 7.30197660 -0.41437395 0.73128671 1.03571882 +H 8.37461120 9.21920780 9.03553160 -0.23991562 -0.02080518 0.49249370 +H 9.30128760 11.53379140 8.80669040 0.08045175 -0.28523787 -0.90221759 +H 8.84631120 11.49423280 7.00383900 0.41074157 -0.38544054 1.07944728 +H 6.74810860 11.18959020 9.29528000 -0.23355783 0.49594233 0.20401738 +H 6.41317820 11.09989500 7.47622620 0.20980887 -0.04262945 0.84151915 +H 5.94337760 9.78732900 8.55931860 -0.54781323 -0.20482007 0.26697922 +H 10.46128860 9.77300540 6.72195080 -0.09463692 -0.51099726 -0.69335313 +H 10.79057160 9.68790400 8.35242100 -0.19038601 0.90881152 -1.38082737 +H 10.71176540 10.52269120 10.37986140 0.32291633 -0.02901309 0.97071926 +H 12.68243580 9.12195020 10.65403560 -0.21650863 -0.24090405 0.64388548 +H 12.20705700 8.67100080 12.36490400 0.03081202 -0.11404858 -0.08253992 +H 12.34335320 11.12955580 12.97800840 -0.66286612 0.54955702 -1.13907000 +H 12.78703560 11.57504980 11.32234780 0.20348912 0.35379594 -0.45094600 +H 11.33562260 12.30376140 12.05757540 -0.80372412 1.76232696 0.12405104 +H 10.53799680 7.98471220 9.72218220 0.65588919 -0.05481154 0.47095406 +H 10.01811000 7.65544160 11.37872460 0.77527885 0.02724114 -0.37325611 +H 11.49078080 6.86057040 10.78874340 0.52757800 -1.03681438 -0.26392331 +H 9.44482320 10.85287980 12.43050620 -0.54909454 1.06945561 0.13830160 +N 10.49141540 10.33794120 7.55168420 1.21376395 -0.98237388 2.17552421 +O 9.92408840 10.04641300 12.27735080 0.64459675 -0.90460015 -0.10744262 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=1.0 energy=-148.50908639 stress="0.0008887216624650425 8.972169368457184e-08 6.630752104406191e-05 8.972169368457184e-08 0.0002318507367898799 -0.00013363036710215863 6.630752104406191e-05 -0.00013363036710215863 0.00023796906973316386" free_energy=-148.50908639 pbc="T T T" +C 7.87065240 9.84942120 7.84904940 -0.00732358 0.76574923 3.42454857 +C 9.07059560 10.77521880 7.95605520 1.26762028 0.93205087 -1.94659013 +C 6.56146980 10.60811660 8.17383740 -0.64881944 -1.40039266 0.22028792 +C 11.44023640 10.20483040 11.39849580 1.60137504 -1.39577900 1.59695494 +C 11.09281660 8.70174280 11.30299260 -2.69249228 0.91184281 0.57844164 +C 12.99792780 10.36909180 11.32731240 -1.97630506 -0.48673153 -2.34326076 +C 9.50297280 8.48438540 11.47931620 1.53834919 -1.22398647 -2.92589005 +H 7.84223840 9.41154580 6.89672740 -0.07198233 -0.93341439 -1.57186720 +H 8.03710580 9.06585520 8.66611940 -0.35873310 0.38223172 -1.05989898 +H 9.18424160 11.31855260 8.89745000 -0.48016715 -0.05706461 0.41270306 +H 8.96685460 11.60293120 7.16132960 0.13131422 -0.82989390 0.84656326 +H 6.57865040 11.05073740 9.17992200 0.19814025 0.03937492 0.03557807 +H 6.36838980 11.41228320 7.46342600 -0.14159883 0.13771178 -0.27574795 +H 5.68235400 9.87907020 8.19234600 0.79152937 0.83897780 -0.23855589 +H 10.48331360 9.73916900 6.78026920 -0.09526337 0.16129411 0.73828151 +H 10.52870640 9.41588980 8.41102200 0.19735720 -0.65024844 0.28208565 +H 10.89972980 10.71580120 10.61803140 -0.16795963 0.65534499 -0.64811650 +H 11.38244140 8.32372960 10.33226240 0.35834924 -0.27941402 -0.43639907 +H 11.54521520 8.13834320 12.10853660 0.62592337 -0.21348163 0.26352577 +H 13.45921860 9.80242740 12.10532240 0.46489360 -0.67214084 0.57666125 +H 13.27219900 10.02813740 10.28153640 0.28387399 0.26384381 0.99731375 +H 13.23777160 11.40167440 11.43526740 0.47002468 1.14545927 0.02631571 +H 8.96089940 9.05874220 10.66897580 0.28181032 -0.43413479 0.79714430 +H 9.19723260 8.77648060 12.43194680 -0.63071633 0.75098667 1.74344112 +H 9.25780940 7.37892420 11.35053100 0.20189672 1.07725320 0.05028739 +H 11.25145420 11.54980120 12.80195760 0.70368580 2.62337231 0.24452596 +N 10.42268400 10.15552060 7.73366560 -0.79091457 0.61159881 -0.88261402 +O 11.01380460 10.66020940 12.70761600 -1.05386762 -2.72041001 -0.50571931 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=1.0 energy=-148.38572761 stress="0.0005655966503540183 0.000244534045069496 0.0003020247104581892 0.000244534045069496 0.0005585926971978445 -0.00019688930415330154 0.0003020247104581892 -0.00019688930415330154 4.488292930157329e-05" free_energy=-148.38572761 pbc="T T T" +C 7.93644700 9.84043060 7.71084160 0.96218632 0.24976602 0.43099051 +C 9.12371140 10.87712020 7.62540160 -0.94889162 -1.74080546 -1.98156239 +C 6.64185640 10.49228440 8.12643420 -0.66303226 -0.20535494 2.10028700 +C 11.63618200 9.93725320 12.14172220 -2.29026511 -0.08302966 1.03222893 +C 10.60591200 9.99154600 11.03677100 -1.32534521 2.28902302 -0.66006796 +C 12.98567020 10.24806200 11.70227220 2.34585845 4.11836107 2.31915863 +C 9.09977900 9.83154820 11.47176220 1.44159100 -1.16867889 -0.50301703 +H 7.85186940 9.26408140 6.77823200 -0.06536169 0.18122830 -0.23781897 +H 8.21629220 9.08856900 8.46929160 0.01692816 -0.03959685 0.04954927 +H 9.14364640 11.42061460 8.51378080 0.31559481 0.97454301 1.97972341 +H 8.82747380 11.61238080 6.85937820 0.28289954 0.02023639 -0.20627891 +H 6.74039720 11.01297820 9.14431060 0.10023965 -0.53889675 -1.00195897 +H 6.27773960 11.25650760 7.47108000 -0.19719225 0.63536374 -0.86295855 +H 5.80192380 9.77118220 8.28948800 0.46028877 0.19903693 -0.25417600 +H 10.33470300 9.74789680 6.47963000 0.08261706 -0.44066413 -0.86550041 +H 10.73434180 9.67679020 8.01148820 0.43550194 -0.91990950 1.30434940 +H 11.30936100 10.70070500 12.94153800 0.28677133 -0.87050837 -0.58284926 +H 10.70333820 11.02394480 10.53248800 -0.07126312 -1.10968793 0.52522234 +H 10.82150880 9.27756420 10.25439020 0.33330089 -0.60392480 -0.33812601 +H 13.35528200 9.65347780 10.96018080 0.90895018 -2.01119012 -2.28394727 +H 13.05852040 11.35504940 11.29591300 -0.17462760 -1.75858670 0.75276396 +H 13.76610140 10.19947580 12.58404520 -1.28558632 0.09158380 -1.29992474 +H 8.88697260 10.54711940 12.25413300 -0.42497078 0.43028416 0.25838186 +H 8.97430740 8.80155020 11.88577860 -0.09590677 0.52360494 -0.14423078 +H 8.44848420 9.93175360 10.57996540 0.08579948 0.16493788 0.47582409 +H 12.11585480 8.50151100 13.44657480 -1.03535333 0.02511729 -1.45229180 +N 10.44128120 10.30472880 7.30700020 -0.78427376 1.63136207 -0.50506289 +O 11.51826540 8.57877580 12.62466860 1.30354225 -0.04361452 1.95129254 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=1.0 energy=-148.05691537 stress="-0.00014897320738635012 0.0005080305438445206 -0.0002027918743676128 0.0005080305438445206 0.0005107955511118141 0.00016299572507156137 -0.0002027918743676128 0.00016299572507156137 0.0005534544122590159" free_energy=-148.05691537 pbc="T T T" +C 7.92166100 10.08026740 7.96017220 1.99531138 1.10022237 -2.71895579 +C 8.93772480 11.28650020 7.54890820 0.54205337 -2.79758417 5.43896682 +C 6.60618520 10.51161840 8.39732340 -3.08094102 1.71595167 0.55483321 +C 11.51334760 9.81139800 12.01859300 2.03922330 2.18429753 1.02498104 +C 11.47898540 8.40057220 11.49443780 -3.31710125 2.89043886 -2.01510226 +C 11.80163440 9.81920440 13.55755160 -0.54824896 -0.77318554 -0.39887262 +C 11.30958420 8.41895340 9.98540520 -0.60341785 -0.78652191 -1.46879191 +H 7.84704980 9.48778740 7.02908740 -0.11206444 -0.20677619 0.06066337 +H 8.44048080 9.48255880 8.65357240 0.70576376 -0.98971691 1.29269636 +H 9.06356380 11.84568780 8.53995480 -0.21724513 -0.10842032 -1.11720054 +H 8.46180540 11.84896340 6.88113780 -1.89055702 2.71017246 -3.02359035 +H 6.60580900 11.20378920 9.29864100 0.20039338 -0.81746840 -0.48997027 +H 6.08165060 11.17853680 7.61768500 0.59313576 -0.88264673 0.61944161 +H 5.88016240 9.66621840 8.60561440 0.67086679 0.67188263 -0.07574946 +H 10.20129880 10.33001360 6.26933080 0.13700971 0.44166106 0.53827079 +H 10.66763820 10.29160740 7.84639780 -0.00093442 0.28544319 -0.25204971 +H 12.37769640 10.43558960 11.51407860 -1.03193699 -1.12675327 0.57898755 +H 12.31143580 7.91045460 11.76598080 3.22324320 -1.91635940 1.13459980 +H 10.60961060 7.97614480 11.96646980 -0.61608675 -0.75616981 0.29060440 +H 10.96091700 9.33441360 14.09637520 0.19560740 -0.26599040 -0.24439084 +H 12.74940440 9.29757180 13.82926280 -0.37697161 0.34423692 -0.18447659 +H 11.77650220 10.81980620 13.96441960 0.42524564 0.75018584 0.07196362 +H 12.12308240 8.89533060 9.42566780 0.41019264 0.22917250 0.30540996 +H 10.39227140 8.92548720 9.60173540 0.24368203 -0.12416911 0.67476401 +H 11.25347100 7.40413200 9.52827240 0.00934590 0.14132801 0.38785730 +H 10.35084320 11.47077280 12.08802560 0.09866279 -1.78856524 -0.57315105 +N 10.26059180 10.91869140 7.13222680 0.44964504 -1.11484905 -0.81589288 +O 10.28989260 10.52001900 11.73401060 -0.14387666 0.99018341 0.40415442 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=1.0 energy=-148.12644615 stress="0.0006810787623746108 0.0004444586824918423 -0.00047961146731520206 0.0004444586824918423 0.00024561868204237377 0.000516272687581087 -0.00047961146731520206 0.000516272687581087 -7.009951246443754e-06" free_energy=-148.12644615 pbc="T T T" +C 8.06973240 9.85877560 8.17653360 0.82787215 0.57709327 0.46224855 +C 9.20938460 10.88459040 7.97230800 0.02782481 0.74523414 0.10720678 +C 6.70773480 10.57426160 8.37709540 -0.57355344 -3.58827375 0.25358369 +C 11.53397020 9.83551540 11.79812640 -2.64310929 1.00551513 0.60753974 +C 10.04187240 9.32691500 11.69083440 2.00875680 -2.02917796 2.52372424 +C 11.52828500 11.28845100 12.38685980 0.16354717 -2.43952200 1.96303919 +C 10.00803320 7.85787220 11.17171880 -2.89390970 4.49721674 -3.31090848 +H 8.11393240 9.14717120 7.32003180 -0.40573762 0.20430681 0.31909583 +H 8.38748260 9.31390560 9.08757760 -0.47269208 -0.25788228 -0.15344322 +H 9.18913600 11.62309660 8.84152220 0.30377405 -0.76290699 -0.68866311 +H 8.94600800 11.49630120 7.09734040 -0.04493671 0.18596702 -0.17987683 +H 6.70093000 11.20840980 9.24217780 0.12813942 0.71301320 0.52763874 +H 6.40360760 11.07160500 7.47805500 -0.30725442 0.62756909 -0.61044441 +H 5.91698180 9.72957240 8.60327240 1.05898187 1.48201970 -0.44311247 +H 10.55031420 9.66637500 7.07561740 0.12136488 -1.87580759 -1.53617865 +H 10.97859760 10.06221320 8.61163700 0.42910461 -0.49939054 0.57115381 +H 12.08762020 9.16624340 12.48696840 0.11766152 -0.03609064 -0.21408652 +H 9.62789620 9.37331580 12.73845060 0.20124368 -0.09967796 -0.59268627 +H 9.44644000 9.97039620 11.12444020 -0.90496749 1.28752384 -1.34115396 +H 11.01632460 11.96976680 11.78016640 -1.12227776 1.09527408 -1.08361509 +H 11.12964800 11.29604800 13.46244740 0.26822505 -0.02402249 -1.28814453 +H 12.54544400 11.59412960 12.45952320 1.28062618 0.59872870 0.12104441 +H 10.49699940 7.24008040 11.75221600 2.74974269 -3.31790240 3.14609658 +H 10.44158300 7.89582700 10.15959740 -0.02269523 -0.39108847 0.05781062 +H 8.96324100 7.54228360 11.08507240 -0.12320619 -0.20303394 -0.07337862 +H 12.95616740 10.31205960 10.49775860 -2.84688091 -1.57463709 -0.38467159 +N 10.57902680 10.37105580 7.74373460 -1.09156847 2.46483550 1.34890089 +O 12.00635160 9.81239160 10.46778740 3.76592441 1.61511689 -0.10871932 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=1.0 energy=-82.98950978 stress="0.0006344085394857861 0.00023858493816314213 2.633944313762889e-05 0.00023858493816314213 0.00036130825558480155 -8.451930844702038e-05 2.633944313762889e-05 -8.451930844702038e-05 0.000226600085962258" free_energy=-82.98950978 pbc="T T T" +C 8.33126200 9.19960160 9.94144340 1.52356228 1.22904274 1.45938785 +C 9.59274220 10.21198760 9.90951020 -0.77119284 -1.24983905 1.40894856 +C 6.99392800 9.96357580 9.97024540 1.95484661 -0.86820138 -1.36219430 +H 8.41054780 8.52506760 9.11366480 -0.07649141 -0.51536887 -1.00229506 +H 8.44743140 8.53497140 10.85239320 -0.10517182 0.61916710 -0.52287794 +H 9.53736200 10.81850880 10.82965920 -0.18841260 0.20773134 -0.17425837 +H 9.55504680 10.86817040 9.05839180 -0.16336061 0.45640459 -0.64234036 +H 6.93658100 10.58321000 10.81592580 -0.18203069 1.07715592 1.35110021 +H 6.93530020 10.55376780 9.05518020 -0.32826514 0.24713059 -0.16241878 +H 6.23924440 9.22691880 9.99479400 -1.45719765 -0.76285720 -0.01770015 +H 10.98939360 8.97883380 9.06324420 0.30738815 0.92691424 1.60397750 +H 10.92815480 8.93337760 10.73004180 0.18569285 -0.38126401 0.29651568 +H 12.40933520 10.60790760 10.12330960 1.87817301 1.16745665 -0.22198292 +H 13.85583220 10.59831560 10.78203680 -0.27785285 0.61170373 -0.58525000 +N 10.94060120 9.59085740 9.95527540 -0.62244995 -0.93116758 -2.16863151 +O 13.34570860 11.15035260 10.13187340 -1.67723734 -1.83400880 0.74001957 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=1.0 energy=-83.20967607 stress="0.0005353049088756246 0.00016302451715315906 8.28646282041666e-05 0.00016302451715315906 0.0004967395539716516 9.40287968531066e-05 8.28646282041666e-05 9.40287968531066e-05 8.248295992111883e-05" free_energy=-83.20967607 pbc="T T T" +C 8.44192680 9.27941440 9.99955480 1.14087834 1.28654250 -2.57869045 +C 9.64372940 10.32492800 9.97843780 -0.34164942 -1.19813503 0.54249033 +C 7.07552580 9.97338220 9.96227500 -0.07336124 -2.52863360 -0.79912819 +H 8.59325640 8.60974900 9.07002460 -0.33907512 0.74554767 1.03870288 +H 8.56725580 8.63743160 10.84197420 -0.00565899 -0.59551493 1.02603895 +H 9.56906340 10.94098540 10.87909000 -0.06349966 0.28786526 0.14510354 +H 9.60078440 11.00136040 9.11165740 -0.09712030 -0.14237771 -0.06301459 +H 6.89869100 10.54730520 10.82226380 -0.31836474 0.88188091 1.60378677 +H 6.93156840 10.61792860 9.11559960 0.11837473 0.43980924 -0.80648370 +H 6.30086700 9.16002280 9.88728120 0.24702529 0.70864157 0.16612416 +H 11.03318440 9.01680500 9.21689960 0.17482628 0.41024619 0.79462440 +H 11.06258280 9.12531320 10.89256900 0.00206789 0.09100571 -0.43091687 +H 12.51670820 10.69016780 10.15217600 0.90003368 0.22338281 0.19770713 +H 13.86566000 11.06203320 9.46179920 0.33783738 0.04376192 -0.55339841 +N 10.98621900 9.68360640 10.02471160 -0.45530764 -0.33365581 -0.62497647 +O 13.45553760 11.06264740 10.32963460 -1.22700648 -0.32036671 0.34203052 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=1.0 energy=-82.66794356 stress="0.0001777778281758835 -0.00011897348115392 0.00011318882553001489 -0.00011897348115392 -6.436993191705922e-05 -0.00023008781629576505 0.00011318882553001489 -0.00023008781629576505 -0.0006254054559226284" free_energy=-82.66794356 pbc="T T T" +C 8.44745700 9.20785880 9.96139340 -1.65846349 3.92599437 -1.37613752 +C 9.57405920 10.26102900 9.98084480 0.66459090 -4.22130897 -2.13560711 +C 7.07023680 9.96604540 10.00473680 -1.25138556 -2.79530716 -2.99373445 +H 8.50684760 8.56087240 9.11584480 0.12748778 -0.49152322 -1.07293069 +H 8.44660240 8.61819980 10.79116360 0.45705562 -1.85273145 2.76133537 +H 9.51814420 10.86023000 10.78816180 -0.34499239 2.25514908 3.03900182 +H 9.56669500 10.86098280 9.09713120 -0.22385722 0.67166797 -0.85608506 +H 6.94197620 10.54135020 10.85129080 -0.02972166 1.49461095 2.13346056 +H 6.87509940 10.60924240 9.09887580 0.35635750 -0.40744193 0.61470753 +H 6.16808820 9.21286120 10.01666620 1.44068347 1.03805139 -0.05204113 +H 11.03485140 9.07043340 9.13874380 0.03245741 -0.14589031 -0.49409179 +H 11.00162240 8.91313280 10.72740140 -0.22123568 -0.48759846 0.84292800 +H 12.43715360 10.70133560 10.14348000 -2.60284601 -1.87231757 -0.15636531 +H 13.64151340 11.08456800 10.97834560 -0.68757839 0.52375686 -1.57210458 +N 10.88690800 9.58794460 9.99516980 0.61263136 0.92278495 -0.38446620 +O 13.15981560 11.29175080 10.10936160 3.32881636 1.44210350 1.70213057 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=1.0 energy=-83.08060754 stress="0.00014350367931670172 0.00023848389437190322 -4.163328133367305e-05 0.00023848389437190322 0.00027314567215534796 -0.00018414687005773592 -4.163328133367305e-05 -0.00018414687005773592 -4.5197395255862675e-05" free_energy=-83.08060754 pbc="T T T" +C 8.42676200 9.17240560 9.93592120 1.80642998 2.35328683 1.13837389 +C 9.65117800 10.19810000 9.91550260 0.29526700 -2.07233646 2.43533472 +C 7.16934840 9.93811380 9.96447720 -1.67680365 1.45317752 -1.08465636 +H 8.47006800 8.56172320 9.09111520 0.20725892 -1.18496054 -1.81460338 +H 8.49823220 8.51205580 10.79558580 0.20836173 -0.18877317 0.52182351 +H 9.64191700 10.84482440 10.85330680 -0.26183930 -0.47561446 -1.00214860 +H 9.66040620 10.79980300 9.05547380 -0.43963542 1.17328140 -1.35920020 +H 7.01531320 10.55899280 10.84583820 0.40196357 0.34367752 0.40093776 +H 7.03228720 10.64618700 9.06089900 0.21489514 -1.00486511 1.04290535 +H 6.31169720 9.27822580 10.00796540 -0.58795027 -0.40750436 -0.34088707 +H 11.06824700 8.94824540 9.10110680 0.13483252 -0.37991685 -0.88332242 +H 11.02342280 8.85504620 10.69481060 0.02231217 0.28660861 -0.10099994 +H 12.55670540 10.41937140 10.07992680 0.67104599 0.18039279 -0.25518885 +H 13.59274600 11.27425060 10.86085340 0.18667453 0.33775462 0.45428659 +N 10.98582840 9.53244540 9.91464060 -0.34864683 0.06047129 1.12174614 +O 13.51135580 10.77638340 10.04231220 -0.83416609 -0.47467963 -0.27440115 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=1.0 energy=-83.02889568 stress="-2.8050658970144925e-05 -0.0003159237024362901 -5.921645514501818e-05 -0.0003159237024362901 0.00017757053517479464 -1.2359748446530322e-05 -5.921645514501818e-05 -1.2359748446530322e-05 0.00021323836933122224" free_energy=-83.02889568 pbc="T T T" +C 8.43659300 9.24428000 9.96953700 -0.95280847 -0.33370852 -0.70993250 +C 9.58821640 10.19754500 9.90979460 1.51407051 1.61755261 1.02796865 +C 7.06777340 9.99528700 9.98587200 0.54368444 -2.73491442 -1.03278152 +H 8.49948480 8.58064140 9.04663680 -0.17815691 0.46079588 0.78953584 +H 8.54372240 8.57090340 10.84688740 -0.07994756 0.20931652 -0.16702650 +H 9.64420460 10.91464960 10.83002240 -0.54776528 -0.89268958 -1.30150597 +H 9.58673480 10.86509560 8.99769480 -0.31960889 -0.47437963 0.66581894 +H 6.94581840 10.56436560 10.84829140 -0.01363786 1.51789270 1.63489746 +H 6.96763000 10.56667600 9.07633560 -0.20349542 0.52431163 -0.38503059 +H 6.25112700 9.24726660 10.03590420 0.09879064 0.15364474 -0.26860574 +H 11.08425020 8.98514000 9.12504200 -0.05674453 -0.38745531 -0.93390309 +H 11.09024620 8.97287860 10.70010920 -0.12203087 -0.48050914 1.15183018 +H 13.96203200 10.65822760 9.68918580 -0.85729933 0.57780094 0.38706750 +H 12.45457080 10.73195600 9.98961900 -3.11784922 -2.12804031 -0.32396213 +N 10.91922860 9.57327440 9.92128760 0.23991153 0.74567459 -0.45559565 +O 13.23227620 11.22341020 10.05606360 4.05288722 1.62470730 -0.07877489 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=1.0 energy=-83.01108247 stress="0.00036601955888432844 -7.28974124848246e-05 0.00011488847584612066 -7.28974124848246e-05 0.0003221468365593068 -8.992589089713424e-05 0.00011488847584612066 -8.992589089713424e-05 1.7062806712501996e-05" free_energy=-83.01108247 pbc="T T T" +C 8.42569920 9.18384900 9.98529480 -2.06863892 1.32461325 0.44792379 +C 9.54209700 10.18271620 9.94342300 1.41188798 -0.97366156 3.73604024 +C 7.02738620 9.94848160 9.99319860 1.45282655 -2.26066732 -1.68663753 +H 8.48886320 8.60048900 9.08601780 -0.08602834 -0.87016049 -0.60394946 +H 8.47826340 8.53490040 10.89380680 0.20738029 0.26124163 -0.53440548 +H 9.49857020 10.81797880 10.88773800 -0.04688031 -0.37664858 -0.79829295 +H 9.58779900 10.88244880 9.15283400 -0.20734250 0.62342128 -1.41572132 +H 6.95756320 10.54873680 10.83706440 -0.29080535 1.29492153 1.81805415 +H 6.98550900 10.55379680 9.09536100 -0.15855668 0.43233553 -0.36516392 +H 6.20958540 9.22830740 9.94550460 -0.26972495 -0.07930356 0.13237661 +H 10.95893640 8.87408360 9.17701260 -0.00175998 0.50195495 0.96822115 +H 10.99546720 8.86495540 10.84434320 -0.48731230 0.18827823 -0.04540160 +H 13.83557260 10.81272880 9.38465740 0.71046111 -0.15621053 -0.96406303 +H 12.48869580 10.50790100 10.08600560 1.23740872 0.84057065 0.34488694 +N 10.85607520 9.47881960 10.03398040 0.74674300 0.00471461 -1.66205916 +O 13.38993720 11.02838940 10.19696440 -2.14965832 -0.75539963 0.62819158 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=1.0 energy=-83.24149468 stress="0.000371894572835849 2.390108525043833e-05 1.7731066370082936e-06 2.390108525043833e-05 0.0002900576340752956 -6.960638955292888e-05 1.7731066370082936e-06 -6.960638955292888e-05 0.0004000621040643761" free_energy=-83.24149468 pbc="T T T" +C 8.35211860 9.17606960 10.00592420 0.21672020 1.80301193 -0.36457316 +C 9.57910680 10.12752220 10.03048500 -0.41837169 0.26655233 0.79243546 +C 7.02808400 9.95522340 9.92776920 0.53327490 -1.14850283 0.45524209 +H 8.45098640 8.59356720 9.10424580 0.05849723 -0.86668948 -0.41332093 +H 8.39372700 8.57338740 10.90645140 -0.07933787 -0.55573408 0.23371261 +H 9.50996620 10.77442600 10.95068300 0.15107341 -0.41148779 -0.48344784 +H 9.52193280 10.86002660 9.18643440 0.24491449 -0.52796613 0.19249436 +H 6.92624300 10.56190780 10.80613940 -0.19593684 0.68696035 0.71110577 +H 6.95320680 10.57457100 9.05595860 0.05240934 0.53036635 -0.75454405 +H 6.19500920 9.25669060 9.92204260 -0.40016804 -0.21152527 -0.05444682 +H 10.98298660 8.84780580 9.19171260 -0.01391651 0.27047367 1.02905397 +H 11.00636700 8.88466520 10.88991100 -0.02398389 -0.63419478 0.47892811 +H 12.38337260 10.60138020 10.15563100 0.45631803 0.25307661 -0.07313566 +H 13.43921120 11.56185120 9.38776200 -0.55057864 -0.98769775 1.95204934 +N 10.87630420 9.42771420 10.05654020 -0.04849910 0.87009414 -1.79238777 +O 13.23220300 11.13207960 10.29687420 0.01758499 0.66326273 -1.90916547 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=1.0 energy=-82.97215033 stress="7.67926571906697e-05 -0.0003790542079541497 -5.323946117588986e-05 -0.0003790542079541497 0.00012270087295484272 8.829094006462738e-05 -5.323946117588986e-05 8.829094006462738e-05 0.00020193786739844557" free_energy=-82.97215033 pbc="T T T" +C 8.41690760 9.27525180 9.93358840 1.37339888 -1.33970092 0.98954561 +C 9.57873220 10.22640940 9.90518180 1.58996374 -1.04858535 0.18956823 +C 7.11380000 9.92429260 9.97713040 -2.46472381 1.69240016 0.63217439 +H 8.48919180 8.57225500 9.09690580 -0.01098558 -0.11185649 -0.30954213 +H 8.55835600 8.65015700 10.84587540 -0.12465398 -0.01552711 -0.21128552 +H 9.57808520 10.86932040 10.75974920 -0.20751491 0.67899682 0.89285921 +H 9.54071220 10.85446880 9.05453620 -0.15782707 0.94198753 -1.27271286 +H 6.92328500 10.63051320 10.84145560 0.55688441 -0.65978222 -0.32589925 +H 6.92497640 10.58314920 9.12359980 0.07229999 0.00411090 -0.46715553 +H 6.25942020 9.23208820 10.01526480 0.10293830 -0.19034409 -0.07138308 +H 11.02519620 8.97357860 9.07043760 0.02988956 0.21480597 0.68912094 +H 11.09363740 9.05847240 10.76822680 -0.13874428 0.26001020 -0.92483830 +H 14.09966660 10.56484360 9.88786720 -2.61464144 2.05933747 0.26221786 +H 12.51265600 10.74421900 9.91729760 -2.37918709 -1.77991088 -0.22527611 +N 10.95682920 9.61384580 9.88918640 -0.66154161 -0.47621352 0.18856161 +O 13.29614300 11.25238280 9.97722720 5.03444489 -0.22972848 -0.03595507 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=1.0 energy=-83.0876771 stress="5.147441232716308e-06 -1.2539497667846633e-05 7.230211606892524e-05 -1.2539497667846633e-05 0.00020631895117464945 7.800649340245322e-05 7.230211606892524e-05 7.800649340245322e-05 0.00010892306611792998" free_energy=-83.0876771 pbc="T T T" +C 8.42256540 9.24643660 9.93917660 0.52983598 0.92094568 0.99573266 +C 9.57197160 10.22701700 9.99724360 0.23252931 1.53367159 -1.17535337 +C 7.09318000 9.90063880 9.92424200 -0.19750565 1.07277813 2.45144759 +H 8.58269340 8.58705720 9.13740220 0.10968870 -1.00609169 -1.68475075 +H 8.53730500 8.62687440 10.80438420 -0.12965132 -0.74102958 1.04194402 +H 9.50988040 10.90432920 10.88018040 -0.03424186 -0.40199817 -0.13677378 +H 9.48558500 10.95876640 9.10573540 0.23782482 -0.88633161 0.92525084 +H 6.93614620 10.54460100 10.85776140 0.27239654 -0.61175559 -0.85244962 +H 6.93141280 10.54738580 9.11791840 -0.00931070 1.24803193 -1.66212059 +H 6.27081660 9.23985400 9.91830400 -1.10254907 -1.26798646 0.03129448 +H 11.04024840 9.06618260 9.13617020 0.04440292 -0.49855332 -0.65371876 +H 11.05325860 8.98951400 10.79336200 -0.22639680 0.56027296 -0.87696126 +H 12.55107360 10.58365680 10.02178540 0.45640952 0.53464567 0.10309500 +H 13.62613540 11.78390440 10.40997020 -0.56019764 -1.38379669 -0.61955903 +N 10.90163740 9.61814260 9.96358840 0.40671711 0.10075775 1.61470848 +O 13.50962820 10.89537560 9.95667340 -0.02995185 0.82643942 0.49821410 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=1.0 energy=-82.945007 stress="-0.00038524702706734193 -7.104875237984749e-05 9.460173618331706e-05 -7.104875237984749e-05 5.894609793572142e-05 -0.00016273793826164412 9.460173618331706e-05 -0.00016273793826164412 -6.15684243043974e-05" free_energy=-82.945007 pbc="T T T" +C 8.47552540 9.25769360 9.99072200 -0.96976384 -0.49268028 -0.20313433 +C 9.62225340 10.21097900 9.99139520 -0.27595415 2.45462774 1.90048910 +C 7.12952620 9.98404080 9.97667040 -0.56605669 -3.38056050 -2.05232880 +H 8.55826360 8.62940180 9.08495700 -0.06905439 -0.07593514 -0.00364180 +H 8.51703720 8.54462500 10.84878820 0.11102561 0.37422001 -0.19959557 +H 9.53953880 10.90234700 10.95005260 0.00118044 -0.97745216 -1.50146735 +H 9.53972360 10.94564360 9.13236000 0.23867968 -0.71029304 0.52509338 +H 6.93774560 10.52772300 10.80731420 -0.31589914 2.03279664 3.02509928 +H 6.99395940 10.61378740 9.12067620 0.06934240 0.57202533 -0.83902225 +H 6.28014120 9.23206900 9.94384060 0.69327305 0.51299031 -0.10993182 +H 11.08890780 9.08491900 9.21077000 0.28056419 -0.45771117 -0.43035923 +H 11.04199600 9.00874740 10.82880340 0.01537096 -0.91346977 1.16591454 +H 13.67453380 11.54580440 10.49596260 0.29612022 0.79721049 0.57042408 +H 12.65604580 10.57076300 10.02615440 -3.31711293 -1.02419864 0.29709534 +N 10.92161400 9.61320340 10.05460960 0.78790636 1.04536170 -1.27788162 +O 13.54402200 10.80705300 9.90951280 3.02037823 0.24306848 -0.86675295 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=1.0 energy=-124.1415883 stress="0.0003737295265867857 -0.00021032080085636463 -3.1615877639449824e-05 -0.00021032080085636463 0.00028504136439836883 6.322623154332325e-05 -3.1615877639449824e-05 6.322623154332325e-05 0.001047722247477199" free_energy=-124.1415883 pbc="T T T" +C 7.45708840 8.42143500 8.52040760 0.01319152 -0.10690914 3.94541710 +C 8.67949320 9.28451200 8.31681060 -0.71707352 2.63806278 -1.66884238 +C 6.12707120 9.20509540 8.75240240 2.25916415 0.76596281 -2.13772924 +C 11.17137480 10.93568980 10.44197460 2.01249027 -2.73053862 -1.11946116 +C 11.80003160 12.09521140 9.79835740 1.85463342 -0.21988430 -2.28381678 +H 7.36392880 7.70287900 7.76063820 -0.18095438 -1.16598196 -1.42229098 +H 7.67396620 7.80546540 9.51314380 -0.43062461 0.77310976 -1.55339268 +H 8.71082560 10.13949160 9.10197960 0.11682232 -1.31723549 -0.77572579 +H 8.50607960 9.86380240 7.34076240 0.09897334 -0.34189992 0.90589412 +H 6.28588700 9.90450660 9.57107440 -0.32350500 0.27874664 0.17440922 +H 5.90950160 9.74402620 7.77548600 0.03406074 -0.10683131 1.02449077 +H 5.33311160 8.53854960 8.91129080 -1.34385057 -1.00819423 0.55387436 +H 10.05768260 8.06814520 7.29148420 -0.34081440 0.56880599 0.68788179 +H 10.07195260 8.03265720 8.94624860 0.44058433 -0.39723857 0.09335802 +H 11.44431360 9.93133080 9.87323860 -0.48070415 1.66914842 0.84712808 +H 10.11829340 10.99112280 10.45519340 -1.38635955 0.02252397 0.55483589 +H 11.47146200 12.99289040 10.24185280 -0.41651414 1.47522331 0.65358450 +H 12.94109680 12.06266220 9.83029740 -1.28387025 -0.04044146 -0.03211872 +H 11.48639540 12.10436620 8.71600300 0.28132905 0.08219296 0.71766092 +N 9.97274940 8.66050180 8.14895640 0.34424215 -0.61786429 0.16253488 +N 11.73050720 10.71966940 11.79584160 -3.10029923 -1.18082759 2.93280719 +O 12.91674940 10.84697920 12.02810880 1.01900488 0.22342369 -0.27643268 +O 10.87064200 10.35193280 12.71117400 1.53007361 0.73664655 -1.98406644 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=1.0 energy=-124.52576258 stress="0.00017316012254720825 0.0003469049122202745 0.00026968221505083146 0.0003469049122202745 0.0004354418551255895 8.002288782367933e-05 0.00026968221505083146 8.002288782367933e-05 0.0005488039199829023" free_energy=-124.52576258 pbc="T T T" +C 7.57862500 8.49152820 8.45689920 -1.31441605 2.21783707 -1.16800938 +C 8.90222220 9.16545000 8.82998400 -1.69243547 0.62045040 0.27788281 +C 6.34944420 9.47138640 8.73332100 -0.72787279 -2.77492399 -0.66466195 +C 11.62435780 9.92085640 11.16570420 0.22727130 -1.04974916 -0.64842190 +C 13.13670660 10.03477180 11.25141320 0.39965788 -0.76987586 1.09847059 +H 7.53106600 8.22808080 7.35840120 0.29287725 0.09110237 0.78422517 +H 7.45783940 7.60814080 9.02255360 -0.22484531 -1.42291191 0.78452527 +H 8.86185840 9.40710580 9.92836240 0.01274035 0.15000541 -0.65246988 +H 8.94819560 10.09100020 8.24421760 0.20769399 0.38758005 0.20735770 +H 6.27713220 9.74074460 9.76835380 0.17486819 0.31869580 0.94408355 +H 6.43048400 10.36132480 8.13758780 -0.06707524 0.63089014 -0.50443625 +H 5.34193240 8.91703580 8.51586020 1.54502758 0.95145383 0.05499376 +H 10.25700440 8.23403360 7.62012480 0.06349121 -0.19463570 -1.13394195 +H 9.93402720 7.44854840 9.06126200 0.43259795 1.33511550 -0.91791471 +H 11.12943780 9.27011240 11.91636780 0.46057139 0.27841928 -0.03518441 +H 11.33041900 9.48330340 10.16215140 0.06918073 0.49046795 0.49466884 +H 13.56639080 10.65831560 10.45712920 -0.16333099 0.19847310 0.20937870 +H 13.46526740 10.36248940 12.29249560 -0.22757124 -0.12096645 -1.16907242 +H 13.53974860 9.00984280 11.09631740 -0.03450089 0.29034428 0.12741479 +N 10.05576520 8.39886600 8.58147540 1.29713108 -2.28437724 2.03562633 +N 10.96853100 11.23098920 11.27651780 1.74622258 1.05227153 -2.17906179 +O 9.94074520 11.30087560 11.89290680 -2.45022432 0.11606318 1.66118786 +O 11.47286760 12.19073120 10.63445540 -0.02705918 -0.51172957 0.39335926 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=1.0 energy=-123.98603533 stress="0.000959473319010498 -0.0002697736406765074 -3.868345673965286e-05 -0.0002697736406765074 0.0008263332848652688 -0.00032672423452204704 -3.868345673965286e-05 -0.00032672423452204704 0.0005307314243391062" free_energy=-123.98603533 pbc="T T T" +C 7.71016160 8.53048780 8.59833500 0.15227767 0.96793743 2.26027292 +C 8.78992520 9.56447260 8.33705400 1.98188821 -1.03835931 3.08912327 +C 6.36746780 9.18322240 8.66841940 -2.28716561 2.18225383 1.53911624 +C 12.23367600 10.90116920 10.82771960 1.92619280 0.19756690 -1.55697464 +C 12.56886060 12.32351360 11.28119580 2.18957917 -0.14342170 -2.36156115 +H 7.71042860 7.78031120 7.86471580 0.11286058 -1.41395557 -1.29468289 +H 7.89276720 8.04974380 9.61336840 0.06519897 0.23799460 -0.95764477 +H 8.75066520 10.33643460 9.17180800 0.03509293 -0.61482324 -0.76481279 +H 8.64262000 10.08085400 7.44240580 -0.15010580 0.86965032 -1.89300079 +H 6.28333720 10.00808220 9.56007580 0.46986103 -1.66587496 -1.80874240 +H 6.08592600 9.77316620 7.73964860 0.23145552 -0.68464193 0.66850058 +H 5.51827920 8.48186200 8.93071220 0.71597684 0.41084409 -0.48456228 +H 10.33549220 8.38319420 7.66430920 0.56667053 -2.82302031 -3.35218933 +H 10.33238020 8.46623740 9.24702180 -0.05867665 -0.14040220 0.21880491 +H 13.11138760 10.19015660 10.96125300 -1.06362555 0.65141834 0.22728687 +H 12.01951740 10.87853660 9.71401700 -0.25897626 -0.02529047 0.95217070 +H 11.78138420 13.02931220 11.02230020 -0.14660121 0.15011429 0.18089295 +H 12.84928080 12.30974000 12.31265160 0.04113920 0.29109789 0.99039340 +H 13.54724540 12.60147960 10.66467660 -1.79807550 -0.26584419 1.15803638 +N 10.21525240 8.98340220 8.37946820 -1.77173372 3.75343920 2.87259559 +N 11.08630400 10.40612840 11.53189760 -2.49498489 -3.01797533 1.61070670 +O 11.21003540 9.27557040 12.17824780 -0.11935685 2.63408448 -1.39399509 +O 9.98392940 11.02001200 11.44507620 1.66110863 -0.51279214 0.10026561 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=1.0 energy=-123.94946849 stress="0.0001785165482299865 -0.0003390216677414645 -0.00022252719542367202 -0.0003390216677414645 -8.70927450747133e-05 -0.0004933797433676795 -0.00022252719542367202 -0.0004933797433676795 7.986623842763791e-05" free_energy=-123.94946849 pbc="T T T" +C 7.59087260 8.56574800 8.49417420 1.59937082 1.50547619 3.74042101 +C 8.85242640 9.53009380 8.30645680 -0.91285082 -2.51836641 1.92276468 +C 6.31018920 9.32169820 8.89311160 -1.45961803 -3.85155723 -3.31151009 +C 11.40172240 9.76166640 11.36466160 2.83940511 0.25663491 2.35720086 +C 12.58089460 9.45614480 10.46922000 0.09561277 -0.53103956 -1.20081549 +H 7.46572060 7.96580320 7.67341160 -0.47272235 -1.47510393 -2.58454786 +H 7.88918500 7.82985740 9.32302400 -0.35974770 0.75242527 -0.63681612 +H 8.95773600 10.11651340 9.21320980 -0.05168740 0.39830268 0.43035710 +H 8.61265480 10.17130120 7.53110080 -0.20805213 1.63363083 -1.92808326 +H 6.41564300 9.91832260 9.69612280 0.46162921 2.10829474 3.11407768 +H 5.98597240 9.92868680 8.03948940 -0.14113625 0.20043644 -0.07162460 +H 5.44511960 8.54680120 9.07198100 1.31984496 1.32114630 -0.13254337 +H 10.05126640 8.37995600 7.11939860 0.31944970 0.46579763 1.23941094 +H 10.29897120 8.13431440 8.73438520 0.02939859 -0.72637484 0.68447559 +H 11.66082600 9.50312040 12.47669100 -0.55136945 0.22218933 -1.67603658 +H 10.54547860 9.27902000 11.04461480 -2.04283751 -0.93114339 -0.48914040 +H 12.34481640 9.74035900 9.39644200 0.11441523 -0.53523408 0.87963347 +H 13.47553420 9.99081280 10.74052920 0.46520258 0.59877362 0.39100242 +H 12.89534880 8.37691960 10.53620940 -0.60148919 0.62908149 -0.18731867 +N 10.12018880 8.85704660 8.06532400 -0.13666218 0.18828182 -2.46747615 +N 11.11973240 11.24687980 11.44223180 -4.69604971 -4.13265662 -1.34760632 +O 12.00487140 11.94783320 11.73458580 3.68835801 3.78571867 1.16561808 +O 9.90473560 11.52491080 11.24230960 0.70153575 0.63528614 0.10855709 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=1.0 energy=-124.03635291 stress="0.0008443149103777012 -0.00011283950074725744 0.000123195762213434 -0.00011283950074725744 0.0007362976245471377 7.792046668217118e-05 0.000123195762213434 7.792046668217118e-05 1.0539849215605282e-05" free_energy=-124.03635291 pbc="T T T" +C 7.61578540 8.47953120 8.60957280 -1.97252305 3.14780376 -1.57330768 +C 8.84531140 9.31608160 8.88420140 1.42212427 -0.94279732 -2.14504083 +C 6.29393140 9.45008560 8.66998940 2.09894683 -1.41544061 2.83845352 +C 12.05637800 10.20133080 10.78029840 1.66417188 2.27214001 -4.12588339 +C 12.08266220 9.27933700 11.85803980 -0.16804888 -3.32239921 3.59024020 +H 7.59132380 8.12720620 7.58243840 0.42403594 -0.34523591 -0.51636517 +H 7.49408140 7.63638960 9.22459560 -0.12848948 -1.20461351 1.31611823 +H 8.79465440 9.73822160 9.86758560 0.20358983 0.43318289 0.84375313 +H 8.94182480 10.15336600 8.11187200 -0.20339754 -0.75089373 0.95044764 +H 6.30022340 9.86035220 9.74325680 -0.39262325 -0.33154010 -1.23233768 +H 6.38417060 10.27802280 8.00526800 0.02897091 0.67139259 -0.83408081 +H 5.41409260 8.84641720 8.51224380 -0.61336878 -0.08096778 -0.16509340 +H 10.19721940 8.15345020 7.83205600 0.14537106 -1.02594119 -2.54382008 +H 10.02213380 7.72275280 9.35818260 -0.00776324 -1.85882875 1.19045884 +H 11.70036980 9.75120920 9.78901640 0.31608408 0.07385102 0.82544906 +H 13.03714180 10.72668300 10.55611280 -0.63495684 -0.76470802 0.15343677 +H 12.41115560 9.68196840 12.86112800 -0.23689510 0.14549732 -0.83080664 +H 11.05118480 8.84323820 12.07354640 1.03773731 0.28215068 -0.34765204 +H 12.81026940 8.39223540 11.71448180 -1.02119195 1.18279158 -0.30119270 +N 10.13039980 8.47309880 8.74142060 -0.99168990 3.70769839 1.87222287 +N 11.15541000 11.36786180 10.91444440 0.12572267 2.21199952 0.36941848 +O 10.20454480 11.19501020 11.69128340 -0.42273289 0.52929456 -0.33029745 +O 11.44066380 12.48542560 10.32514020 -0.67307387 -2.61443620 0.99587915 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=1.0 energy=-124.32163148 stress="0.0007804667186914928 6.529673360716162e-05 4.738151775182863e-05 6.529673360716162e-05 0.0007727607393133671 0.00034908507135794555 4.738151775182863e-05 0.00034908507135794555 0.00016145709944939425" free_energy=-124.32163148 pbc="T T T" +C 7.83832220 8.65776780 8.83632960 -2.37037897 -0.62551602 -1.88213945 +C 8.70750480 9.68022140 8.14867600 1.77526371 -0.62680600 1.10021827 +C 6.36441160 9.22433260 9.05064860 3.08618553 -1.37400445 4.63561890 +C 11.18679940 10.81527320 12.38065300 0.14732459 1.45510907 -0.63319580 +C 9.76138580 11.28700640 11.94843600 2.04630568 0.20493758 0.11787614 +H 7.71921180 7.71922560 8.19730960 0.28583106 0.85783076 0.30658365 +H 8.27069320 8.29270080 9.73032860 0.55646026 -0.22166870 1.44284090 +H 8.81444660 10.55030660 8.83171060 -0.14874555 0.03558326 -0.38310792 +H 8.24570540 9.98012840 7.22767420 -0.33552802 0.48748733 -0.75649052 +H 6.48292200 10.07447600 9.80207380 -0.51411118 -0.74817434 -0.68680356 +H 6.00516360 9.58304680 8.18669300 -1.61287432 1.32876124 -3.38575635 +H 5.73375920 8.41990100 9.49204460 0.06135869 0.53394612 -0.23830616 +H 10.09568240 8.37140920 7.30547080 -0.17034975 -0.16800453 -0.25598018 +H 10.67613840 8.99972820 8.70012700 -0.98007474 0.50711610 -0.91877285 +H 11.18211880 10.03443160 13.14033640 -0.10478848 -0.39570216 -0.12281121 +H 11.87513920 11.64347140 12.73129300 -0.84273129 -0.54398742 -0.35351544 +H 9.88556240 12.06521260 11.17853400 -0.17383721 -0.05756518 0.05963445 +H 9.25371620 10.42947900 11.53435280 -0.64090720 -0.31781167 0.00598624 +H 9.32969900 11.72505600 12.83134520 -0.79982220 0.12224846 0.39782805 +N 10.10324720 9.24117820 7.83562120 0.40168492 0.01649892 1.03803965 +N 11.84631340 10.29436620 11.12480160 0.56311585 -2.50338943 0.63309322 +O 11.56195600 9.08609180 10.81472960 0.00937545 1.68625071 0.12724084 +O 12.70570120 10.97312820 10.56768180 -0.23875684 0.34686035 -0.24808088 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=1.0 energy=-124.29148352 stress="0.0002126968060673876 -2.2846607249656854e-05 0.00029434722981073227 -2.2846607249656854e-05 -1.0880186225221444e-05 -4.785642169819883e-05 0.00029434722981073227 -4.785642169819883e-05 0.0004935573579928749" free_energy=-124.29148352 pbc="T T T" +C 7.72807540 8.61667160 8.60787120 0.57490992 -1.40899838 1.18613178 +C 8.81335220 9.51882500 8.07528320 0.38638916 2.11624096 1.81903886 +C 6.38756120 9.28473040 8.83529840 -1.51723291 -1.75245448 -3.58084706 +C 11.17934600 10.16283920 12.29734120 1.39229330 0.88225193 1.07501879 +C 9.77177960 9.92263840 12.01319680 -1.97329548 0.96794924 -2.59454396 +H 7.68749900 7.74523420 7.94179220 -0.44114261 -0.12211004 -0.33538072 +H 8.06963220 8.13361800 9.56752860 -0.07219693 0.40023965 -0.31157233 +H 8.94402340 10.40487120 8.79843820 -0.23672759 -0.81023266 -0.66332890 +H 8.43549180 9.99470040 7.18855900 -0.20188976 0.30733667 -1.01780959 +H 6.42895260 10.00724460 9.57386240 0.06961650 1.90286657 1.53097415 +H 6.01983780 9.71259480 7.80971840 0.56466090 -0.15371682 1.63506502 +H 5.54881120 8.57510260 9.08793260 0.80517167 0.25396791 0.04193898 +H 10.05035040 8.06359660 7.38654980 0.46634680 1.33545927 0.54236969 +H 10.65307140 8.83267920 8.76331980 -0.65512238 0.30793971 -1.22444886 +H 11.77571020 9.25855620 12.32958080 0.21570394 -0.41327844 -0.01982155 +H 11.34332820 10.73635160 13.24219900 -0.14729172 -0.21728517 -0.48469588 +H 9.19672560 10.89555240 11.90760500 0.48457037 -0.79205976 0.20220909 +H 9.59561060 9.36633940 11.03745880 0.35442710 0.44194209 0.85292209 +H 9.30895200 9.35555340 12.76604320 -0.73634958 -0.91072433 1.34033982 +N 10.16189680 9.03117560 7.83760400 0.29241064 -2.37087545 0.38227791 +N 11.77781340 10.99458700 11.19036240 0.03788075 -2.09248708 0.46716249 +O 12.17909920 10.34628240 10.22768780 0.35411531 -0.47361787 -1.13369541 +O 11.83039680 12.18818160 11.31420400 -0.01724739 2.60164649 0.29069558 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=1.0 energy=-124.52806458 stress="3.603678848538594e-05 0.00013585764339222095 9.144978655776426e-05 0.00013585764339222095 0.00019466194672362056 -0.00024295431286822585 9.144978655776426e-05 -0.00024295431286822585 0.0006308187479950525" free_energy=-124.52806458 pbc="T T T" +C 7.33704420 8.23098860 8.52059460 0.17493621 -0.66786109 -1.75529511 +C 8.49325360 9.23999600 8.40446600 -1.15224371 0.30691064 1.99945351 +C 5.98285460 8.84776780 8.73398820 -1.34963580 -0.84394315 -3.98096182 +C 11.32720120 10.71119340 10.50582480 -0.23274131 -1.62167908 1.69163724 +C 10.89335900 11.93883700 9.79571080 -1.14062259 -0.52157464 0.35150215 +H 7.32716880 7.65475260 7.53016880 -0.07049305 0.33410386 0.99747314 +H 7.52940100 7.49014820 9.30106620 0.35413765 -0.13121628 0.25441034 +H 8.44893500 9.84363980 9.34919040 0.07093892 0.00305525 -0.35298132 +H 8.34880500 9.95768880 7.60058420 -0.24981519 0.16896779 -0.44036583 +H 5.89400380 9.42185740 9.58116700 -0.14920849 1.49388390 2.35340260 +H 5.75478140 9.52471900 7.81990000 0.20893213 -0.64359501 1.25240642 +H 5.13886660 8.09183260 8.70480860 0.80440530 0.50348082 0.21228056 +H 9.90878020 8.25861440 7.40368900 0.28835401 -0.45816958 -0.74549026 +H 9.99368260 7.95399380 9.01247480 -0.27799110 0.56195935 -0.47177287 +H 12.04693320 10.13088940 9.92949180 0.36976731 -0.08253360 -0.10421388 +H 10.52347480 9.98706960 10.79638020 0.31070466 0.61453657 -0.24121376 +H 10.15532020 12.50917960 10.38295160 -0.03163387 -0.05931055 -0.25532885 +H 11.73100280 12.54252260 9.60247660 1.29372762 1.13965745 -0.31887604 +H 10.49284260 11.59992520 8.83468700 -0.31065731 0.12804215 -0.09476436 +N 9.79894280 8.69231840 8.30218120 1.34253921 -0.61407505 0.69507302 +N 12.04169500 10.99560760 11.89477320 -1.15316854 -0.08436598 -0.98699272 +O 12.76099300 11.98714340 11.89574080 0.73765172 0.51947352 0.29688662 +O 11.77934340 10.27647880 12.87030120 0.16211624 -0.04574728 -0.35626877 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=1.0 energy=-124.28715622 stress="0.0007636613742304334 -6.262567977673988e-06 -2.8274535660981233e-05 -6.262567977673988e-06 2.6632457025052604e-05 -0.00022601306578745952 -2.8274535660981233e-05 -0.00022601306578745952 0.00022340951387823425" free_energy=-124.28715622 pbc="T T T" +C 7.55684500 8.46603900 8.54748700 -1.84516662 -0.13857129 -1.16820225 +C 8.71363200 9.38172820 8.15941060 -0.57962859 0.31390686 1.22792921 +C 6.15589340 9.19870160 8.72144380 0.45532278 -3.86124882 -4.11158914 +C 10.73059440 10.97294060 10.83209980 0.77343611 -1.27244689 -1.61386005 +C 9.91143140 10.09472940 11.73382300 -2.20344263 -0.18858684 -2.00526820 +H 7.41693840 7.63092440 7.80824600 0.21682174 0.54361516 0.14846252 +H 7.75283440 7.94863360 9.45527640 0.55307796 -0.48828841 1.32263700 +H 8.69077700 10.24298460 8.91472660 0.26392460 -0.63915816 -0.85381186 +H 8.52614440 9.78902480 7.17630240 -0.12911170 0.49705194 -0.53243183 +H 6.26553200 9.91376600 9.40442720 0.13019593 3.34445470 2.89960273 +H 5.88888660 9.59164040 7.69879480 -0.02167992 0.08007065 0.91542819 +H 5.35349740 8.47502240 9.00787320 0.49636028 0.38557438 -0.04204847 +H 10.14234420 8.19190080 7.31095420 0.10217962 -0.58221178 -0.50814433 +H 10.16007640 8.16864500 8.99346240 -0.06396599 0.49381853 -1.13446735 +H 10.26269580 11.94317880 10.62881680 0.28233726 0.20016707 0.32906730 +H 10.98519820 10.47842600 9.81738500 -0.39606162 0.55310862 1.39148878 +H 10.33798160 9.12088020 11.82133840 0.53388886 -0.91947987 0.33518234 +H 9.73070540 10.55434760 12.66397920 -0.00087277 0.57721237 1.54126029 +H 8.86693300 9.93193640 11.28899740 1.13163675 0.21025868 0.29832704 +N 10.02061740 8.75804380 8.12997240 0.41110530 0.07390638 1.84429786 +N 12.06982520 11.15620460 11.53021600 0.43034180 1.11190150 -1.15413227 +O 12.08417240 11.94352620 12.47609580 -0.20188904 0.14895132 0.82422909 +O 13.08477360 10.63207480 11.04418100 -0.33881011 -0.44400609 0.04604342 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=1.0 energy=-124.21831124 stress="0.00023124580348389017 -3.3060599756818027e-05 0.00010829887151477776 -3.3060599756818027e-05 0.00027928084469025353 -0.0001381053543831614 0.00010829887151477776 -0.0001381053543831614 0.0005690426312329823" free_energy=-124.21831124 pbc="T T T" +C 7.61431160 8.53062280 8.79486420 2.32903362 -1.86055312 0.10596298 +C 8.78369180 9.52017680 8.67401700 0.43354445 -0.54661938 3.35796430 +C 6.33089640 9.20690120 8.87613960 -2.40817370 1.20625547 -0.87995760 +C 10.87466520 11.34984520 11.83337320 1.04538962 0.24226398 -2.57934562 +C 10.67013420 10.11035720 12.54111800 2.10090879 -1.80496706 2.46156311 +H 7.68223100 7.82922960 7.92449060 -0.24617267 0.27045707 0.21219647 +H 7.80020420 7.83023800 9.69896200 -0.20226300 0.99909104 -0.93208304 +H 8.71734400 10.15569240 9.63110980 0.02567039 -0.25803743 -1.13499218 +H 8.71006240 10.16466940 7.83531500 -0.33520214 0.82928104 -1.06717915 +H 6.22881460 9.87907060 9.73727500 0.17562088 0.06758100 0.20642209 +H 6.11446700 9.86404440 7.96289480 0.26773759 -0.73468543 0.83935990 +H 5.49859360 8.48780780 8.95390880 -0.05953946 0.08751421 -0.07188264 +H 10.24511720 8.42250560 7.83166020 0.27812031 -0.13413094 -0.82863122 +H 10.34902860 8.27168600 9.38214660 -0.38240673 0.21891804 0.55945336 +H 11.31485420 12.15089180 12.36239420 0.47391821 1.05404970 1.02839482 +H 10.04126120 11.72111920 11.27291880 -0.88825877 0.30332312 -0.29857295 +H 10.28678200 9.30596280 11.92096520 -0.11425675 -0.27114110 -0.19581137 +H 11.68678300 9.74569620 13.05636200 -1.88924782 0.55789680 -1.17905956 +H 10.00849200 10.25853920 13.40155840 -0.33038325 0.05015790 0.01571058 +N 10.14516440 8.97679460 8.67052100 0.10085771 -0.11231068 -0.30356962 +N 11.96192420 11.20082060 10.62460320 -1.62682253 0.29851626 1.76998693 +O 12.66816860 10.20025220 10.69990460 0.60495742 0.19219217 -0.90033536 +O 11.94546800 12.14342840 9.82519140 0.64696780 -0.65505263 -0.18559422 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=1.0 energy=-137.01352897 stress="-1.8649360883246762e-05 0.00011029480626908921 1.1011520060248279e-05 0.00011029480626908921 0.000578154947447352 -0.0005319043037680057 1.1011520060248279e-05 -0.0005319043037680057 0.00040319328194755795" free_energy=-137.01352897 pbc="T T T" +C 9.29688940 9.41070260 12.48695520 2.41109955 1.17015360 -0.10455664 +C 10.50977180 10.42220260 12.45524400 -1.74406410 -0.01955439 -4.93790707 +C 8.00605700 10.11925060 12.54419380 -1.08046188 1.70326043 0.30441608 +C 10.00293060 9.48204580 7.02407800 1.59197211 -1.47728923 1.80810955 +C 10.14993380 10.58073520 8.10608360 -1.64925993 1.74489516 -0.93874495 +C 11.05819560 9.56578480 5.93615100 -0.08378798 -0.19121454 -0.63432352 +H 9.41897680 8.79933840 11.58728340 -0.18440406 -0.39302463 -0.06058359 +H 9.52619020 8.83456320 13.36727660 -0.32337300 -0.95498304 0.59082620 +H 10.54544040 11.00590300 13.28783940 0.01718776 1.65003350 2.89464873 +H 10.24764700 11.17860680 11.58468500 0.46199091 -1.08851142 1.30577761 +H 7.89380340 10.77825180 13.46482340 0.34826903 -0.40409616 -0.86349186 +H 7.83410280 10.75887400 11.62719900 0.16915542 -0.42842408 0.76739906 +H 7.18623740 9.43140720 12.63331980 -0.80406956 -0.60659166 -0.11811463 +H 11.85839820 9.43286260 11.33422760 0.06748854 -1.52829774 -2.67533376 +H 12.01001840 9.16922020 12.95240920 0.06787729 1.10820995 -1.50191019 +H 10.12343640 8.48814340 7.57899820 0.00234491 0.74403665 -0.47002125 +H 9.01690860 9.38455060 6.61693220 -1.00806584 0.50055105 -0.34846289 +H 10.07307800 11.60853020 7.57269220 0.06421654 -1.18340831 0.60266250 +H 11.13909980 10.63656680 8.59029300 -0.07704695 -0.47369393 -0.01465334 +H 10.91620460 10.50019900 5.37315440 0.25196049 0.17017089 0.01342771 +H 12.07937240 9.53440140 6.35851480 -0.15619702 0.06165455 -0.16232024 +H 10.96186140 8.75734760 5.16800600 0.07201611 0.24468932 0.54554438 +H 9.14004840 9.71094920 9.71822740 -0.09171013 0.86325580 -0.55895373 +H 8.16146520 10.62234420 8.77453100 -0.89793432 0.04206740 -0.66972502 +N 11.81839100 9.89672340 12.17589540 0.61076688 -0.21887154 4.47856592 +N 9.08272620 10.59997440 9.15860740 1.96402927 -1.03501763 0.74772495 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=1.0 energy=-136.86992947 stress="0.0005837625064913193 0.0002634045238965454 0.00024305593087830434 0.0002634045238965454 0.0006787210697513632 4.913385888797511e-05 0.00024305593087830434 4.913385888797511e-05 0.0010189246171778867" free_energy=-136.86992947 pbc="T T T" +C 9.27709160 9.55610420 12.18253120 0.53696455 1.21849318 3.36174009 +C 10.49568680 10.51761460 12.16347960 -3.44525215 2.31673789 -0.41635225 +C 7.95742500 10.29842480 12.15693500 -1.66373545 -1.97037890 -1.48610882 +C 9.70197020 9.26429440 7.71385760 -0.31847995 0.11597830 -0.47377750 +C 10.50016500 10.52728620 8.11199220 -1.46952827 0.32103281 -0.65466750 +C 10.19754780 8.05901260 8.52514340 -0.64651606 -1.89377655 -1.80158474 +H 9.33230560 8.83640300 11.44301320 0.20787671 -1.51157597 -2.07680856 +H 9.39100300 8.96553680 13.13763700 -0.31023042 0.24897028 -0.41257161 +H 10.45488800 11.20466680 13.06796220 -0.09538525 -0.60528553 -0.60341502 +H 10.26272740 11.21294560 11.28815200 0.43245056 -0.31392663 0.67328073 +H 7.82206620 11.00287200 12.94311720 -0.06176517 0.68075328 0.98000883 +H 7.84456960 10.84123780 11.19800120 0.07942943 0.03914693 0.12298828 +H 7.04850360 9.55019980 12.16007540 1.45014823 1.20487381 0.18866089 +H 11.86657620 9.40045780 11.13923160 -0.23669699 1.37731390 1.46246960 +H 12.02615460 9.33690760 12.77874180 -0.31409526 0.90367560 -0.53792420 +H 8.59248020 9.46927260 7.84750140 0.87318877 -0.28782691 0.15278447 +H 9.79696520 9.04047020 6.59469460 0.13411731 0.37194002 1.09582844 +H 11.53569920 10.34701420 7.92087140 1.17590208 -0.24144866 0.01770361 +H 10.37540340 10.75653040 9.19202300 0.03465479 -0.22072538 -0.24582306 +H 11.26551140 7.79720940 8.27329700 -0.64405601 0.42190868 0.31385934 +H 10.08943220 8.21787560 9.59696720 -0.04323391 -0.16216282 0.25526378 +H 9.60260940 7.10438880 8.16835860 0.86528728 1.48888080 0.98125962 +H 9.10012980 12.01887940 7.49019300 2.45006430 -0.73187793 -0.19851840 +H 10.30514480 11.66089820 6.30040220 -0.25543170 -0.04207006 2.31628406 +N 11.76884020 10.03085740 12.02310480 3.39755716 -3.57672705 -1.19159317 +N 10.17101400 11.76005660 7.38315380 -2.13323458 0.84807694 -1.82298694 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=1.0 energy=-137.25019269 stress="-0.00020125578903965993 0.00027440487165545843 -4.990336206508701e-07 0.00027440487165545843 4.9986548898716775e-05 0.00025025759631905873 -4.990336206508701e-07 0.00025025759631905873 0.0003862907447063904" free_energy=-137.25019269 pbc="T T T" +C 9.22612780 9.53001020 12.50293340 0.91216237 -2.10117004 -0.62751982 +C 10.36091740 10.49263340 12.73038160 0.79198338 -0.37476435 -0.12795779 +C 7.89646400 10.14846460 12.49661620 -2.01373334 0.07916958 -0.73666779 +C 10.19579280 10.35485400 6.83890820 1.44060395 -0.02526961 -1.23386559 +C 10.26559520 9.62431620 8.17938420 -3.22256378 4.35589173 0.91385881 +C 9.88802720 9.39741260 5.65611100 -0.35923618 -1.02512022 1.71448030 +H 9.40959620 9.02866360 11.50502980 -0.10946933 0.36060512 0.60246140 +H 9.25253840 8.67272580 13.23671620 0.13332304 0.59444991 -0.25528409 +H 10.32034540 10.86176000 13.76289540 0.08262040 0.26433101 0.12431209 +H 10.24574000 11.33065900 12.03779880 -0.12944122 0.38093593 0.02072069 +H 7.66037480 10.71133620 13.38338880 -0.15176825 0.14439451 1.00206308 +H 7.78755320 10.91104440 11.71507320 0.10333820 0.00575194 -0.42313035 +H 7.07689960 9.39805000 12.32189820 0.45869473 0.49782705 0.19813306 +H 11.78971880 9.69818060 11.46393320 -0.21270877 0.09539907 0.60694075 +H 11.89386960 9.14870360 13.02622800 0.17130021 -0.92701831 0.54861634 +H 9.46191800 11.16608680 6.79168080 -0.24928122 0.10073625 0.47330705 +H 11.20054960 10.87528600 6.65123340 -0.89566777 -0.55477847 0.17948062 +H 10.93073460 8.87845640 8.17831420 2.97132288 -2.98222671 -0.09496493 +H 9.28632480 9.17129140 8.38508820 -0.13852551 -0.09099123 0.08586224 +H 10.63961300 8.58557880 5.59448060 -0.22818055 -0.04020830 0.26000806 +H 8.86548580 8.93732720 5.84183480 0.92040835 0.30317476 -0.45267531 +H 9.93899820 9.85172400 4.69715540 -0.28585171 0.82757392 -1.03300483 +H 9.81785620 11.25986980 9.46056020 0.58776497 -0.53931504 -0.20621523 +H 11.38852720 11.00723540 9.14259060 2.77065749 1.76925136 -0.58043334 +N 11.70506240 9.95389600 12.46788600 -0.08912165 0.98921528 -0.89801659 +N 10.57247100 10.54931580 9.35106420 -3.25863069 -2.10784514 -0.06050883 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=1.0 energy=-137.07704299 stress="0.0006224554440833344 -0.00015618925950563965 0.00011187986871915289 -0.00015618925950563965 0.0003550433220751688 0.00043797117676678063 0.00011187986871915289 0.00043797117676678063 0.0004382412718326941" free_energy=-137.07704299 pbc="T T T" +C 9.34037100 9.45672360 12.16825920 -1.50487139 1.35050689 -2.95936473 +C 10.42944560 10.52239200 11.95975280 0.95083986 -1.16590365 -0.14920060 +C 7.91632760 10.14488860 12.23618800 2.37907913 0.18369081 2.39251687 +C 10.18445620 10.75940700 7.90339960 0.25694419 2.13234613 -0.96461050 +C 10.10717380 9.25837220 7.97023740 0.15097894 -0.54691269 2.91908586 +C 8.82126520 11.49755360 8.18240500 0.23370173 -1.66875428 -0.78322717 +H 9.31996660 8.77725340 11.25337760 0.11968161 0.56263821 0.64576360 +H 9.51526780 8.79482140 12.96991620 0.35935471 -0.65132783 1.51217594 +H 10.48624140 11.15470520 12.82531860 -0.31572776 0.82921668 0.68414519 +H 10.24502940 11.16288860 11.05917620 -0.00580620 -0.43943246 0.50405858 +H 7.84318160 10.78804520 13.17752460 -0.03364220 -0.62187643 -1.00321139 +H 7.73139000 10.74110300 11.39135180 -0.05929763 1.16521805 -1.36990384 +H 7.16256560 9.42111160 12.24575360 -1.45973491 -1.39446997 0.29493123 +H 11.81987360 9.27474840 11.02080540 0.15154954 1.40234879 1.69534155 +H 12.02133380 9.38453640 12.64719460 0.11071902 -0.62043970 1.08753441 +H 10.97893600 11.18791160 8.60973320 -0.74554533 -0.65610495 -0.64300399 +H 10.53921880 11.05884500 6.84143120 -0.36208486 -0.30726320 1.24788644 +H 9.35026200 8.84898080 7.31816980 -0.47738582 -0.15679773 -0.51230570 +H 9.75189260 8.98007980 9.07155620 0.48925380 0.32609652 -1.82527480 +H 8.05234480 11.14063900 7.42986560 0.50537293 0.24704893 0.74112921 +H 8.48580760 11.23712700 9.20013820 -0.16102035 0.16339835 -0.12653173 +H 8.90156440 12.56830760 8.06567120 0.13738448 0.56660956 0.08514740 +H 12.10756660 8.95391900 8.33585060 -0.18967617 -0.13289870 -0.13395497 +H 11.65096900 8.67854160 6.83568860 1.11877938 0.40859539 -3.51241034 +N 11.82253580 9.97428080 11.86712120 -0.71661158 -0.61241826 -3.33791329 +N 11.37015880 8.55443860 7.73752020 -0.93223509 -0.36311445 3.51119675 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=1.0 energy=-137.11667284 stress="0.00014775159425419574 -0.00011864276230986681 -8.855971193060615e-05 -0.00011864276230986681 0.0008306604981762072 0.00016984381526184356 -8.855971193060615e-05 0.00016984381526184356 0.0006627658562823039" free_energy=-137.11667284 pbc="T T T" +C 9.17774160 9.66330240 12.32119060 2.46833010 -1.64057603 2.12349547 +C 10.36337220 10.65879720 12.28500260 0.19721273 -1.26803524 0.58434872 +C 7.89956940 10.31475740 12.16343780 -3.43527086 0.62133082 1.30342303 +C 9.92390540 9.49244360 8.35611140 -0.32216676 1.03092841 3.65735400 +C 10.31264460 10.24786440 7.14049240 1.05051160 0.32581749 -1.03588824 +C 11.01371800 8.54592700 8.95793620 0.38429346 0.81093974 -1.36801483 +H 9.38610300 8.89111760 11.57972740 -0.13816138 -0.17728413 -0.52171956 +H 9.25130680 9.04220440 13.32453100 -0.21616910 1.12771232 -1.38565863 +H 10.27445880 11.36631180 13.11896860 -0.08295500 0.20537544 0.00958995 +H 10.30664520 11.20443340 11.35986100 -0.00114117 0.59688574 -0.72430526 +H 7.69261940 11.08374060 12.95670260 0.33879380 -0.44109214 -0.12955557 +H 7.79442840 10.90139500 11.27065080 0.02948396 0.20378592 -1.09297327 +H 6.98558960 9.63342960 12.24419000 1.00924104 0.48836039 -0.28607156 +H 11.89901300 9.28979440 11.67937880 -0.59402435 1.31272173 0.67425525 +H 11.79945080 9.53683100 13.30118940 -0.17060350 0.93534099 -1.12235302 +H 9.65324240 10.27584360 9.22130860 0.38174189 -1.24960398 -1.49663148 +H 8.99786060 8.93027700 8.23733800 -0.34001920 -0.23271384 -0.31774932 +H 10.65048600 9.49972420 6.39792220 -0.25713574 0.09333752 -0.33457594 +H 11.26329200 10.81358140 7.32840600 -0.57385836 -0.03356433 0.04242727 +H 11.27468500 7.81120460 8.13736180 -0.02640908 0.25555493 0.96763252 +H 11.94345920 9.15113620 9.19367320 -0.71753262 -0.60985155 -0.14462329 +H 10.65060800 8.05690960 9.87421580 0.10711462 -0.13250088 -0.22953820 +H 9.10430120 11.93453080 7.20264800 0.19922199 -0.84240865 -0.72375987 +H 8.49793900 10.70340240 6.32911520 -2.42566703 -1.39847587 -0.56059936 +N 11.71255340 10.07468920 12.38131460 0.57623890 -1.96302584 0.60025654 +N 9.32729580 11.15601380 6.52887460 2.55893006 1.98104107 1.51123466 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=1.0 energy=-136.97356939 stress="-0.00012536707713267363 6.402264810778595e-05 -6.285886255768288e-07 6.402264810778595e-05 0.0005736199917466678 -0.00034170421219018705 -6.285886255768288e-07 -0.00034170421219018705 0.0007097773274410772" free_energy=-136.97356939 pbc="T T T" +C 9.33636500 9.51258300 12.55056300 -0.59438261 -1.51896226 2.28795702 +C 10.42821340 10.43269100 12.96256440 1.10076118 3.31718612 -1.80442258 +C 7.98577420 10.19570980 12.41395840 -0.90338435 -1.59043539 -2.81481232 +C 10.03881000 9.64369340 8.07483900 2.35835129 3.52399981 -0.83473407 +C 10.06695840 10.26235480 6.61615220 -2.69315767 0.79360233 1.82634596 +C 10.64278900 10.63759360 9.11643420 0.50393615 -0.98560040 -0.40785376 +H 9.57737140 8.94057300 11.65575560 0.20512104 -0.09726425 -0.32279634 +H 9.31187680 8.75406020 13.42994840 -0.31787942 0.49453649 -1.21751200 +H 10.22454600 11.00107220 13.91796820 0.07470661 -0.78360668 -0.48222471 +H 10.49244320 11.29209060 12.19505420 -0.49805198 -0.63879947 0.71654233 +H 7.67346800 10.70478880 13.28622220 -0.37913790 0.75170622 1.16636954 +H 8.01954960 10.90981520 11.52855160 -0.10012653 -0.46097250 0.90210123 +H 7.16366400 9.40240360 12.13429180 1.24969882 1.30738062 0.53914244 +H 12.13320100 9.53853200 12.08360740 -0.46430897 0.33404202 -0.22813299 +H 11.83316620 9.15064140 13.63273940 0.37794571 1.13981626 -0.76983730 +H 9.09115480 9.40490100 8.38588080 -2.79356439 -0.73109549 0.46625801 +H 10.63200940 8.78224120 8.06721920 1.05721574 -1.77265399 -0.03875835 +H 11.04162900 10.59481100 6.32941280 1.07840396 0.13127960 -0.13910581 +H 9.41025040 11.21763420 6.61809300 0.85578764 -1.04534002 0.12231491 +H 11.67356000 10.90588400 8.80539760 -0.24082914 0.04192352 0.22795933 +H 10.06092240 11.54001220 9.21506560 -0.39763045 0.64172105 -0.12365105 +H 10.68378700 10.19648540 10.12681580 0.10937268 -0.04707677 -0.17735084 +H 8.57136660 9.08742300 5.74559260 -0.29552102 0.17646061 0.35068537 +H 10.10155340 8.52651580 5.52535520 -0.61512433 0.93681152 0.00845147 +N 11.81481060 9.98244500 12.95469720 0.23367935 -2.26474995 2.07933035 +N 9.52469540 9.40557980 5.60822800 1.08811858 -1.65390899 -1.33226583 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=1.0 energy=-137.01671367 stress="0.0009681855232823531 -5.40978122354087e-05 -0.0004925377450620706 -5.40978122354087e-05 0.0004233317608025853 1.532075158339497e-05 -0.0004925377450620706 1.532075158339497e-05 0.0005470744664607205" free_energy=-137.01671367 pbc="T T T" +C 9.28180780 9.52673660 12.24386460 -1.09966997 0.30808635 -2.66372018 +C 10.39059460 10.51664680 12.15186900 2.85435400 1.16660226 -0.81378919 +C 7.91229200 10.23552280 12.13722740 -0.94352416 -1.70908561 1.62102496 +C 10.10539940 10.07227520 7.04801160 -0.56087465 0.20328216 1.07484444 +C 10.26677620 9.85533580 8.58125420 -3.28157228 -2.77037338 -0.18254217 +C 9.38302180 11.41321500 6.79151960 -1.98149703 -2.19290443 -2.10035211 +H 9.39112140 8.81769060 11.36448080 -0.10546329 0.45527418 0.69611418 +H 9.32953620 8.93561760 13.11484880 0.18762158 -0.83369645 1.45531194 +H 10.49128120 11.16029040 13.05926200 -0.24006502 -0.28762289 -0.26529739 +H 10.30455440 11.27360180 11.28241700 -0.31055618 -1.08360495 0.99874911 +H 7.79198480 10.94186300 12.99104860 -0.10914309 -0.27007222 -0.27278369 +H 7.83802120 10.80649520 11.23972800 -0.12772999 0.50086367 -1.02055740 +H 7.03397420 9.46232940 12.18034160 1.30941766 1.28171373 -0.08727896 +H 11.77978900 9.27695480 11.19899480 -0.23052544 -0.99200583 -1.37686101 +H 11.96036260 9.34577600 12.76930160 0.41431923 -0.71612774 1.05439994 +H 11.09739980 10.13697320 6.60147220 0.42019292 -0.14579960 -0.22298030 +H 9.57323720 9.18634260 6.59317340 0.32178176 0.71862781 0.33074727 +H 9.20475960 9.75499100 9.07954640 1.32493953 0.58860227 -0.96328097 +H 10.73253800 10.63617060 9.10814240 0.96479047 1.42261237 0.49071190 +H 8.33349560 11.41765800 7.21959500 0.78491809 -0.14118557 -0.49735038 +H 9.87726520 12.20466200 7.24352480 1.28642393 1.80200107 0.82032993 +H 9.32489600 11.56339020 5.65364180 -0.08903479 0.14446707 1.39589921 +H 11.89341460 8.58752120 8.53064140 -2.23541308 -0.26370711 1.34257867 +H 10.44457740 7.73542880 8.61465460 -0.02225237 0.75861229 0.13035278 +N 11.81179960 9.90996500 11.96110260 -1.63620446 2.17631263 0.73566294 +N 10.88828220 8.58591560 9.02345040 3.10476665 -0.12087206 -1.67993354 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=1.0 energy=-137.27505217 stress="0.0005692723437348514 -0.0003382710700954949 -0.00016417043326263475 -0.0003382710700954949 0.0001378761911340955 0.00010581463853551195 -0.00016417043326263475 0.00010581463853551195 0.00011913910584008443" free_energy=-137.27505217 pbc="T T T" +C 9.31320020 9.47143260 12.06984920 -1.21439852 0.94184062 -2.67587140 +C 10.45869920 10.47252340 11.99360480 0.25629922 -1.36356362 -3.16948426 +C 7.89107120 10.15719060 12.00457520 2.60752359 1.14563482 1.66942077 +C 10.38167980 10.67820940 7.84770080 0.27248278 1.73793930 0.25262439 +C 9.86513640 9.29388100 8.09203060 -1.15479842 -0.29850960 2.63332523 +C 11.89571440 10.84744180 8.04261440 0.02415908 -1.36958818 -0.61285432 +H 9.40225920 8.72030340 11.21338200 -0.11866567 0.75543940 0.75244084 +H 9.41272300 8.92628620 12.94382680 0.12520178 -1.38340019 2.15527629 +H 10.38023780 11.14877780 12.78174600 0.34800449 1.23881303 1.87266428 +H 10.33248780 11.11157280 11.07740240 -0.05557621 -0.31686735 0.34824672 +H 7.76251660 10.89067520 12.86367600 0.16958021 -0.70560880 -0.57531627 +H 7.85417460 10.77020400 11.12769680 -0.37195964 0.30957252 -0.99046982 +H 7.12898020 9.44573240 12.07866040 -1.48073897 -1.18515921 -0.16219038 +H 11.85628460 9.18848560 11.14481820 -0.13954486 -1.33624563 -1.36201008 +H 12.02728240 9.38940300 12.77699960 -0.01126092 0.19529363 -0.94170804 +H 10.16283340 10.98587460 6.82344540 -0.32673078 0.02183244 -0.42716193 +H 9.83588600 11.43381960 8.49674420 0.34816662 -0.69987812 -0.36893129 +H 10.18185120 8.92718160 9.15474060 -0.29097866 0.52147058 -1.45958380 +H 10.25957960 8.57767420 7.40785840 0.58134836 -0.70716570 -0.80941672 +H 12.14574880 10.64055560 9.07486220 0.34030463 -0.16234230 0.57796632 +H 12.42884100 10.09507660 7.39092460 -0.23790775 0.47488670 0.52098411 +H 12.31451480 11.81667200 7.79581520 -0.16921133 0.53110487 -0.17950112 +H 8.01564960 9.41081840 7.12829560 0.28987353 -0.22672158 0.30726889 +H 7.90250220 9.79575360 8.70523840 0.58913202 -0.46603192 -0.26359834 +N 11.79969640 9.85054620 11.86586360 -0.13936918 1.67875053 3.05982592 +N 8.38123620 9.12901000 8.05824100 -0.24093536 0.66850375 -0.15194599 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=1.0 energy=-137.26233635 stress="0.00012594732527007051 -1.0632779044980558e-05 -6.418422205452769e-05 -1.0632779044980558e-05 0.0003662705861398624 -0.00011192159320765943 -6.418422205452769e-05 -0.00011192159320765943 0.00016444985314318224" free_energy=-137.26233635 pbc="T T T" +C 9.34224020 9.45959200 12.34906020 0.65267259 -0.77774933 2.07393936 +C 10.41344860 10.48235860 12.75625420 1.00914282 -1.95384597 1.35850952 +C 8.00324220 10.09850240 12.28055380 0.01269479 2.75526133 -0.17298402 +C 10.54853960 10.58417900 7.64915740 -1.45895913 0.71758089 0.03155853 +C 9.56542620 9.42151240 7.31425240 0.17637379 0.42321677 2.31800004 +C 10.79800240 10.78210980 9.12117180 0.01933884 -1.48858646 1.57361131 +H 9.66228840 8.94027440 11.45658240 -0.01139840 -0.03462271 -0.83153967 +H 9.34146260 8.62053720 13.13417020 -0.02370009 0.86941379 -0.63639895 +H 10.27285320 10.82958660 13.82216080 -0.31939404 0.08983934 -0.96525325 +H 10.45025780 11.28269180 12.06720580 -0.35818888 1.43825173 -0.73740016 +H 7.73195020 10.64049200 13.23809580 0.23029766 -0.59591240 -0.66603549 +H 7.99505340 10.92139500 11.48516080 0.03298371 -0.74448838 0.69342537 +H 7.22232160 9.44625900 12.01924840 -1.32072236 -1.15585867 -0.28816108 +H 12.12130020 9.60730200 11.90356380 0.34932356 -0.42854789 -2.14530322 +H 11.90836480 9.14294500 13.40390260 -0.31044761 0.74924741 -0.26985581 +H 11.48994680 10.45849020 7.16395500 0.99709339 -0.41645847 -0.77104354 +H 10.12728280 11.52496960 7.23138100 0.03820284 -0.13437898 0.01747179 +H 8.61304300 9.54670820 7.93165440 0.67228848 0.16553254 -0.79831822 +H 10.01068240 8.53743000 7.80212580 0.01849891 -0.34248530 -0.32918708 +H 9.86258660 10.96164120 9.69202880 0.14324072 -0.01985016 -0.22553893 +H 11.25949620 9.84402580 9.60529320 -0.55130157 0.87222693 -0.64067941 +H 11.48703380 11.57777460 9.40044680 0.20130948 0.40973042 -0.27592973 +H 10.17312320 8.99361880 5.42229480 -0.97884514 0.16184004 0.44765791 +H 8.87072100 9.98889720 5.52547300 -0.50994361 0.92696497 -0.57540713 +N 11.78631280 9.95296300 12.75529340 0.06405513 -0.21384154 2.63216739 +N 9.27624280 9.17896500 5.94261200 1.22538411 -1.27247990 -0.81730555 +42 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2,4-trimethylbenzene perturbation=3.0 energy=-248.40869038 stress="-0.0013809149823290196 -0.00011697410108657105 0.0002646609396835858 -0.00011697410108657105 -0.002352169942486281 0.0002543041164815879 0.0002646609396835858 0.0002543041164815879 -0.002121661766792397" free_energy=-248.40869038 pbc="T T T" +C 10.20106060 10.78304000 11.74798400 2.56658640 -2.12558347 0.71575086 +C 9.79567560 9.49925420 12.00935040 -2.08165040 -3.45085016 1.06107862 +C 12.52538100 9.92879880 11.93337580 0.00114699 -4.05168213 0.77240205 +C 11.60157060 10.90645440 11.73178600 -0.17250648 1.88513019 -0.46604525 +C 10.66937900 8.35127740 12.22849940 3.66089911 6.12878678 -1.19787519 +C 12.11724360 8.54608660 12.19626260 -5.91402313 5.11320750 -1.05397697 +C 9.28467540 11.86422820 11.55243180 1.76095362 0.72520630 -1.06490051 +C 8.24386580 9.20869700 12.12898000 4.36264232 -4.43300098 -5.12764643 +C 13.97293300 10.13006540 11.94612100 -0.25151413 1.30875443 -0.34055745 +C 10.03737700 9.59784720 8.16529200 -2.01699885 -2.51012599 1.01394514 +C 8.82347180 8.76670100 8.36579680 -0.67711139 5.61970440 -1.32641478 +C 8.64694200 11.65398040 7.76516440 0.39401715 -5.33822725 1.07169239 +C 9.89471920 10.91967000 7.89247000 -0.57639400 2.99353208 -0.65171570 +C 7.53332760 9.45124660 8.24431680 9.31069095 3.71405466 -0.98003574 +C 7.49824420 10.82964080 7.95674440 3.21910915 -0.87218403 0.14086440 +C 11.38207040 8.94363140 8.36866320 -2.81717943 1.62320303 -6.47229021 +C 8.91227600 7.39863400 8.66810540 -0.42113354 -0.88830568 -1.01867537 +C 8.57370440 13.03410520 7.46685940 1.31168722 2.16539302 -0.15503949 +H 12.01190080 11.90037620 11.53300060 0.02063080 0.22897376 -0.03452083 +H 10.32723720 7.43957380 12.40285960 -1.95310808 -4.04965190 0.80817184 +H 12.73476160 7.77975460 12.34806160 2.77789782 -3.00863231 0.59128893 +H 9.84095560 12.75248580 11.36497320 0.47523688 1.23716018 0.01238569 +H 8.75015880 11.69433080 10.68130680 -1.58045052 -0.38872072 -2.00865719 +H 8.63963360 11.99454760 12.33019800 -2.02630875 0.48490826 2.40926939 +H 7.80782940 9.73660820 12.80230420 -2.96901424 3.57494956 4.57247656 +H 7.81804840 9.39000520 11.13444400 -0.28929902 0.28423169 -0.05973373 +H 8.07600240 8.10762700 12.28631000 0.12970431 0.77377775 0.19891569 +H 14.27021240 10.99615260 11.41916300 0.27125738 1.48306865 -0.92391327 +H 14.39707160 10.27589940 12.89299340 0.40713043 0.23904162 2.11960512 +H 14.56110600 9.37600180 11.53872280 0.80075076 -2.00386031 -1.04886549 +H 10.79156160 11.55527160 7.75457720 -0.04034489 -0.37268635 0.11281322 +H 6.74819460 8.94898860 8.35900220 -6.72893141 -4.15876917 0.98229158 +H 6.59654080 11.27938960 7.88862160 -3.23482205 1.52992432 -0.22983213 +H 12.09813600 9.63396400 8.09244780 1.98092148 1.64772089 -0.38359725 +H 11.51187740 8.62845620 9.25666120 0.97732722 -2.43171559 6.69172255 +H 11.46973540 8.14074300 7.64457040 0.12385835 -0.68522341 -0.17445071 +H 9.40407820 6.84277140 7.91989260 0.85340103 -0.92488123 -1.37890428 +H 9.44824300 7.22957700 9.51539420 1.80767772 -0.58513927 2.94999841 +H 7.97245100 6.97429500 8.79435780 -2.06920064 -1.00874436 0.30624528 +H 9.34791140 13.64309020 7.95807680 0.22741503 -0.12401770 0.12176050 +H 8.68104860 13.26686440 6.42548420 0.20833347 0.03038223 -1.16846982 +H 7.67002020 13.48765800 7.73958800 -1.82928465 0.62089068 0.61343957 +42 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2,4-trimethylbenzene perturbation=3.0 energy=-248.22775833 stress="-0.002830108710321783 -0.0009593157833201608 0.0008057726428159849 -0.0009593157833201608 -0.001957597345562265 0.00036246825878037437 0.0008057726428159849 0.00036246825878037437 -0.0017144606620388904" free_energy=-248.22775833 pbc="T T T" +C 10.26437260 10.81607200 11.93027620 -7.11723522 1.57847129 0.08752892 +C 9.75352520 9.61438260 12.28870420 0.11683243 -5.25226987 1.20734036 +C 12.49202740 9.88140760 12.07612220 1.20628024 4.07078830 -1.20398295 +C 11.52071980 10.97726040 11.83045120 8.53243145 -1.59689651 -0.03282314 +C 10.72849280 8.52182080 12.51654100 -5.01570739 -0.12998433 0.39504361 +C 12.06799960 8.62947060 12.42397460 -4.42357915 7.06040966 -1.65248120 +C 9.27002860 11.95379040 11.66197580 2.85351215 -0.30758481 0.11819724 +C 8.23737780 9.29003460 12.45548000 2.71057765 1.71644912 -2.58244657 +C 14.02359100 10.26147120 11.93181260 -2.79431984 -4.27017209 2.71580430 +C 8.06599000 10.14280440 8.19007100 4.45754714 -1.21160043 -0.87443826 +C 8.68263580 11.11191520 7.27640360 0.61432880 -2.83053032 2.06364234 +C 10.20801440 8.88175620 8.23969820 -2.94850695 -4.27533471 4.38338801 +C 8.80515660 9.00609680 8.69531160 3.68628619 5.62777207 -5.44836461 +C 9.99911700 10.83282840 6.94658700 -0.40032707 -0.40908117 0.50372638 +C 10.75576480 9.75071660 7.41727900 -1.56220890 1.98837014 -0.89694812 +C 6.74599180 10.32424540 8.58040540 -2.79828140 -0.54347202 2.37095467 +C 7.94924040 12.28757500 6.81658500 0.66420435 -1.72352642 -1.98228322 +C 10.99595440 7.63042060 8.83007480 -5.76962642 1.22539476 -1.86142324 +H 11.95497220 11.91368600 11.55015940 0.31286796 0.76508218 -0.21653030 +H 10.26532900 7.54102640 12.80030680 0.34837604 0.59763131 -0.18776351 +H 12.65396960 7.93171820 12.58227960 5.68453498 -6.89468223 1.53425525 +H 9.82317640 12.85779280 11.44435660 0.21982312 0.58475401 -0.04261030 +H 8.69986160 11.73863980 10.82526940 -1.37764160 -0.59360246 -2.02931478 +H 8.62017240 12.13131860 12.45498160 -1.24896155 0.30927949 1.77313030 +H 7.85260500 9.89440360 13.19247560 -1.13835066 1.58992066 2.09425712 +H 7.70839380 9.56533780 11.53627760 -0.11780208 -0.04223783 -0.22404639 +H 8.03580660 8.30573980 12.67777840 -0.22804271 -2.54283113 0.53036145 +H 14.23060140 11.06423360 11.37880020 0.62560597 3.40651244 -2.38057733 +H 14.42344240 10.36128180 12.93326480 0.28518052 0.36450509 0.57260294 +H 14.50631420 9.37551640 11.55162040 0.55070706 -0.44360442 -0.55069204 +H 8.37109260 8.37687380 9.30928580 -2.05838314 -3.31208026 3.16939717 +H 10.51041100 11.47793500 6.31645740 0.92612702 1.58794182 -1.44900340 +H 11.73372760 9.59732540 7.14854340 2.54763932 -0.02420734 -0.94001740 +H 6.34530220 9.56199260 9.25717840 0.18620172 -0.36083877 0.17840831 +H 6.52519340 11.23155440 9.08607420 0.05484562 1.50245307 0.78608326 +H 6.05220280 10.34799680 7.80917020 -1.49141125 -0.01724489 -2.17681083 +H 7.11152300 11.95883580 6.22714460 -0.96733894 -0.06430930 -0.37306919 +H 7.63015960 12.88955360 7.57539280 -1.05043210 1.88420636 2.29707986 +H 8.57738800 12.81909800 6.14634260 0.70590101 0.99023006 -0.74194759 +H 10.54210040 7.31035340 9.73320380 -0.45783297 -0.14837540 1.28499211 +H 10.86047160 6.81949220 8.15702120 0.13610156 -1.00595111 -0.98826869 +H 11.93353700 7.85223340 8.96306080 5.54007705 1.15024600 0.76964947 +42 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2,4-trimethylbenzene perturbation=3.0 energy=-248.59401011 stress="-0.002054330276244161 4.192362385519089e-05 0.00025159833489438974 4.192362385519089e-05 -0.002451033125198877 -0.000368490391343501 0.00025159833489438974 -0.000368490391343501 -0.002109877073547671" free_energy=-248.59401011 pbc="T T T" +C 10.33351200 10.77778780 11.90317880 -7.96178648 0.40425912 0.76352021 +C 9.78699280 9.50045600 11.89354680 -0.08731161 -3.53434286 -0.05688766 +C 12.55895520 9.91504020 11.77824520 0.30049805 -0.39458865 -0.31293465 +C 11.59184620 10.98160420 11.84794620 7.38002390 -0.19042012 -0.33156166 +C 10.67533700 8.37189760 11.79375660 1.01179452 3.66092468 0.13440483 +C 12.08180500 8.59383580 11.73989500 -2.16062636 2.00681280 0.14604499 +C 9.26979680 11.93662840 12.02795100 4.77982083 0.13840180 -4.47460013 +C 8.27679560 9.18050640 11.99631100 3.18965048 1.25001966 -1.51851993 +C 14.09334800 10.13677660 11.74802860 -5.69258769 7.49724387 4.00329266 +C 9.81531480 10.69390480 7.97331220 3.97843297 -1.85823293 -0.97445409 +C 9.99337200 9.23995600 7.81081140 1.52254581 2.60553221 -0.04428791 +C 7.52386960 10.26117080 8.52331060 -0.45522310 6.39338561 0.67981751 +C 8.63079100 11.19462200 8.32357940 -2.53059528 -2.14349042 0.36711342 +C 8.88875200 8.47059180 8.03549220 3.93820455 -0.55738217 -1.08781258 +C 7.72226080 8.96684800 8.37278120 -2.21245092 0.37948167 0.53238348 +C 11.06329700 11.59650000 7.75403920 -3.55232373 0.14673122 0.85800111 +C 11.40147720 8.69478620 7.44342980 -6.12006579 0.58214684 -1.42580111 +C 6.18099360 10.95247640 8.92076960 2.98626829 -2.85072825 2.43640919 +H 11.99567320 11.97595700 11.86649820 0.24140374 0.77943936 0.00671960 +H 10.31722300 7.40315080 11.76451620 -0.95503141 -2.08861274 -0.04640060 +H 12.74043660 7.78604780 11.67661100 1.17079412 -1.40307363 -0.11243304 +H 9.85210640 12.87697860 12.01641700 -0.29665031 0.02649849 0.23650877 +H 8.67016700 11.96163700 11.11773100 -0.30815278 -0.11160858 -0.21258454 +H 8.69132240 11.88052260 12.82097160 -2.85387044 -0.40800885 4.11776003 +H 7.89318000 9.47397040 12.89274300 -1.19214587 0.92392236 2.91055174 +H 7.76328300 9.69626700 11.23885160 -0.93567637 0.96646793 -1.26819525 +H 8.08938460 8.17698160 11.84587060 -0.25282149 -2.49544233 -0.25142310 +H 14.29185700 11.11833900 11.26405740 0.12509279 -0.42529994 -0.08620988 +H 14.40967760 10.30087080 12.79474300 0.18006232 -0.19478820 -0.06310250 +H 14.57347240 9.43952260 11.35789580 4.30870656 -6.40990624 -3.64490785 +H 8.52718260 12.23434060 8.44735720 -0.44777733 1.44066396 0.24687975 +H 9.03498060 7.45867520 7.92885880 0.10292147 -2.70619757 -0.20384068 +H 6.91435600 8.36413260 8.53910500 -2.21903631 -1.98846394 0.43959563 +H 10.75174420 12.63273440 7.86076920 -0.00268888 0.45335123 0.16934326 +H 11.83587100 11.40005140 8.41806360 1.59652477 -0.53027938 1.63248334 +H 11.43237680 11.49946400 6.79699040 0.92556032 -0.39256749 -2.52176844 +H 11.70777220 9.05338800 6.53306660 0.81231057 1.26085908 -2.57692737 +H 12.07059640 8.90633240 8.10666580 4.17254784 1.39091560 4.40694334 +H 11.31308060 7.68699180 7.32506900 -0.11990927 -3.26491166 -0.17168133 +H 6.30886160 11.76480680 9.60963820 0.39212556 0.62759615 0.59068820 +H 5.69159200 11.29921620 8.12742340 -2.11606889 1.51584776 -3.68731973 +H 5.56165860 10.21701920 9.40406100 -0.64248914 -0.50215545 0.39519298 +42 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2,4-trimethylbenzene perturbation=3.0 energy=-248.47494105 stress="-0.0010717797012557682 0.000629975189312162 -0.0001305543953671952 0.000629975189312162 -0.0035494411016685837 0.00010764520450553314 -0.0001305543953671952 0.00010764520450553314 -0.0005055513415216102" free_energy=-248.47494105 pbc="T T T" +C 10.30875940 10.82447160 11.89076500 1.09003113 -1.44081110 -0.02357601 +C 9.72308400 9.46911140 11.93305120 6.16860470 -0.30841298 -0.43065847 +C 12.60366840 9.96333840 11.77254160 1.95053402 3.52341233 -0.11899674 +C 11.73811300 11.08167760 11.81270360 -3.94311283 -6.09174192 0.24644324 +C 10.71282280 8.37572860 11.87005820 2.26757740 9.41890592 -0.07907045 +C 12.14633300 8.73043960 11.78753120 -5.17200636 -3.85627041 0.28941687 +C 9.39414660 11.97202900 11.92142920 -1.75688024 -1.82089464 -0.25688592 +C 8.33124460 9.17310320 12.01810980 -0.23068120 2.49877771 0.94701961 +C 14.10833340 10.19021400 11.73103500 -1.68313173 -1.52986931 1.71803515 +C 7.99716680 9.95510400 8.30355920 -2.97219600 0.96274547 0.36108653 +C 8.74684340 8.78720100 8.23273480 -0.09313605 -0.64938323 0.05164051 +C 9.96489720 11.29270460 7.96121740 -0.78151161 2.19383672 -0.14852651 +C 8.53437820 11.22805840 8.16438580 6.75162802 -7.83454785 -0.61704946 +C 10.08133940 8.89766400 8.02518540 3.73115927 1.68294291 -0.45588373 +C 10.78576180 10.16952880 7.88601580 -6.17496208 -1.33520358 0.86801259 +C 6.44648500 9.88615360 8.52794440 4.20936798 -5.49459052 -0.40841761 +C 8.18460980 7.41560540 8.37802860 -1.53560906 1.58938510 1.11883887 +C 10.52918160 12.73362780 7.83083740 4.58939331 -5.91005224 2.69746539 +H 12.07671960 12.00857160 11.78841120 1.54554737 4.39634970 -0.11086945 +H 10.37459360 7.47591940 11.88322060 -1.84098933 -6.07689313 0.05342102 +H 12.73218480 7.85750080 11.75557520 1.41528511 -0.94456684 -0.09163103 +H 9.89092340 12.85724120 11.92735700 1.69077004 2.94447859 0.06926817 +H 8.73988220 11.99019260 11.04562940 -0.27878364 -0.10255958 -0.30659055 +H 8.73901260 11.95630000 12.78585060 -0.40260536 -0.05597329 0.50062724 +H 7.95214160 9.56865460 12.94643560 -0.55615960 0.11253679 0.86297468 +H 7.82288160 9.71913300 11.27840500 -1.16278848 0.74407100 -1.41913563 +H 8.12669540 8.18239020 11.94613460 -0.72038641 -3.23353397 -0.22500563 +H 14.32075200 11.04583700 11.23266420 0.79258888 2.97360688 -1.77160969 +H 14.49737040 10.30812260 12.73442460 0.23452749 0.00125151 0.64445594 +H 14.63315100 9.39342760 11.27204840 0.58511115 -1.15159279 -0.59347347 +H 7.99805520 11.99507820 8.22367160 -4.44423515 6.60785824 0.43071767 +H 10.75987860 8.03833120 7.97462480 -0.40299030 -0.27691613 0.04076475 +H 11.77499820 10.24114200 7.74385240 3.71891060 0.13119013 -0.52613558 +H 6.04399960 10.75842160 8.65473640 -2.43335144 5.27477848 0.77147382 +H 6.01266020 9.35367760 7.70807320 -0.57537985 -0.25392260 -1.03576373 +H 6.24455520 9.21157360 9.36285980 -0.12550760 0.08324603 0.51299963 +H 7.75353140 7.23721380 9.36592000 -0.15690297 0.12983488 0.44519332 +H 7.38809940 7.22640700 7.70443200 -1.17300971 -0.11744543 -1.01301315 +H 8.86194380 6.65821380 8.23516740 2.15697960 -1.79310149 -0.45001914 +H 9.90581380 13.36928080 7.48669100 -4.53613338 4.49610706 -2.54826902 +H 10.88426420 13.04128360 8.81475380 -0.00884329 0.27022322 0.42994222 +H 11.43368980 12.67657340 7.22946020 0.26327760 0.24274437 -0.42921624 +42 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2,4-trimethylbenzene perturbation=3.0 energy=-249.11942991 stress="-0.0016625726561095007 -0.00013732094024074777 0.0004110821562675995 -0.00013732094024074777 -0.0020492498188873836 -0.0003528120075287021 0.0004110821562675995 -0.0003528120075287021 -0.0017146495675540944" free_energy=-249.11942991 pbc="T T T" +C 10.20560500 10.90528520 12.69921660 -0.18874462 -0.25974951 0.04945256 +C 9.73997320 9.59517960 12.93837820 -0.24614063 -2.27748165 0.28703552 +C 12.49132380 9.96864240 12.63332260 -0.26721197 4.20838404 -0.57558213 +C 11.55651620 11.09049500 12.55325180 1.14047717 -2.39568831 0.24589665 +C 10.63558720 8.48608600 13.01843400 3.06308968 7.59450670 -1.32128550 +C 12.05525480 8.72726860 12.85164600 -5.30429475 0.91005751 0.37944871 +C 9.27242860 12.06929700 12.58864880 0.97628017 -2.01958133 -1.56632886 +C 8.25116160 9.26544080 13.09942520 1.98215830 2.76158918 -2.37617942 +C 13.92737240 10.29355980 12.47700300 -0.48605866 1.38907028 -1.03279375 +C 9.24524860 8.89666780 7.22862820 0.23268362 -1.19240240 0.12878253 +C 9.80882460 9.62406480 8.33661360 -0.35278041 -0.83151616 -1.53279323 +C 8.28675560 10.95679040 6.18679500 2.59929248 -2.97568695 3.99901252 +C 8.52133480 9.49776700 6.20105540 1.53421814 5.27707966 3.86878575 +C 9.58639200 10.98891200 8.33341760 -0.09161812 0.07623183 -0.16362299 +C 8.87672420 11.63924540 7.33592220 -1.47778332 -0.84638952 -2.58526853 +C 9.42413320 7.35217180 7.13292600 1.94348152 3.76422787 2.84497689 +C 10.64035060 8.93949080 9.38544920 -6.97934694 3.69516719 0.97999402 +C 7.50328160 11.56380260 5.15269980 0.59656269 2.08612393 0.22524022 +H 11.93899680 12.06325020 12.36490400 0.47976961 0.97379929 -0.19435947 +H 10.32160960 7.58915960 13.17024360 -2.19330315 -5.74970722 0.99572330 +H 12.68159780 7.96215920 12.90422720 2.89248577 -3.52700889 0.22297323 +H 9.77971800 12.96319080 12.44312940 1.13336446 1.89019507 -0.36849421 +H 8.58471160 11.91839960 11.78313520 -0.66294962 -0.07904795 -0.96482882 +H 8.69974540 12.14557180 13.42247860 -1.94270505 0.34990161 2.92336928 +H 7.85792820 9.85050460 13.85827380 -1.03916798 1.20745404 1.97019346 +H 7.71739420 9.60062420 12.19871680 -0.14532272 -0.19111338 -0.20391658 +H 8.07643460 8.27919700 13.27049500 -0.48576322 -3.10114659 0.50771356 +H 14.19010340 11.19969080 11.90244480 -0.59090846 0.06566003 -0.02255799 +H 14.45297420 10.41170760 13.36660160 0.79698427 0.32016711 2.32386416 +H 14.45876260 9.54399140 12.00189380 1.08116991 -2.06695488 -1.30393487 +H 8.15507140 8.96082660 5.46189860 -1.79635088 -2.77274879 -3.64540316 +H 9.98392160 11.58955240 9.12846220 0.33794552 0.37733888 0.61243560 +H 8.72277900 12.70491240 7.34916860 0.04742790 0.63698265 0.27700328 +H 8.99239820 6.95512760 6.32825240 -1.81380745 -1.65685459 -3.45602341 +H 10.47579720 7.14066980 7.17738220 0.97229254 -0.32171878 -0.34135056 +H 9.06403120 6.92437920 8.02310580 -0.91979074 -0.87586092 1.40854436 +H 10.02636500 8.26440180 9.91247220 -0.90460376 -1.36347261 0.78850696 +H 11.39446300 8.49512800 9.05972660 6.80170978 -4.02519467 -3.10208015 +H 10.90392180 9.63770040 10.10009640 0.90207691 1.69822714 1.65862485 +H 7.90827820 11.30676960 4.22121920 0.51220268 -0.49894581 -1.90379351 +H 6.49540520 11.27827820 5.18309420 -1.86208866 -0.45157026 0.01442911 +H 7.58336820 12.65563500 5.22737960 -0.27493200 0.19767715 -0.05140939 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=3.0 energy=-177.35834992 stress="-0.0016732952317462754 0.0002566688869761843 -0.0002583167140420178 0.0002566688869761843 -0.002018064436856873 -0.0002952404958723013 -0.0002583167140420178 -0.0002952404958723013 -0.0011829557149907952" free_energy=-177.35834992 pbc="T T T" +C 9.27257360 10.76448880 8.78156900 0.43247034 -0.80121960 -0.03399065 +C 8.80824760 9.41766360 8.65740520 -4.34111051 5.02774817 -0.07712785 +C 11.62718880 9.97556480 8.81655500 -1.11103737 -3.12822543 -0.66386264 +C 10.69054000 10.93610960 8.83745100 -2.79190179 3.83209714 0.38990488 +C 9.68167700 8.46755020 8.60600380 3.67590031 -4.67499182 -0.22291648 +C 11.04106320 8.64403700 8.67005420 2.77526149 2.65950387 0.48634894 +C 8.29055740 11.92451220 8.84927200 0.21291307 -2.88384094 0.64689841 +C 7.30631240 9.14399120 8.52143140 3.75394676 -0.28119118 1.04720903 +C 13.06405720 10.30455520 8.90388840 -1.88352008 0.18585131 0.26733396 +C 10.64262880 9.55697300 13.30513420 -7.90356040 -4.34985603 -4.31320989 +C 9.51762000 10.51913800 12.94531520 2.64663587 0.47326216 0.10890032 +H 10.97301960 12.01740060 8.94186760 0.15466196 -0.66419598 -0.09955295 +H 9.41773040 7.42719320 8.49899260 -0.63407222 -0.52556802 -0.09328383 +H 11.79194860 7.87703060 8.64363620 -0.03338076 -0.98681157 -0.09552826 +H 8.77904060 12.82065460 8.89094420 1.44835113 2.65423353 0.11792504 +H 7.63670380 11.91597020 8.01784060 -0.89065853 0.00073459 -1.26423872 +H 7.66054520 11.83989940 9.73055680 -0.23250412 -0.05591298 0.47055044 +H 6.81680440 9.50374120 9.34020560 -1.61247705 1.32989767 2.51635897 +H 6.90043220 9.54713180 7.69040680 -1.36389363 1.53787693 -3.06862054 +H 7.15125320 8.12528420 8.52577140 -0.40543017 -2.64481366 -0.19619165 +H 13.35424640 11.05460420 8.22861340 0.41892392 1.26513486 -1.13141019 +H 13.27807240 10.61559480 9.88263520 0.44745777 0.76751349 1.75088034 +H 13.61371920 9.46200820 8.75248120 1.95019786 -2.62683580 -0.65752689 +H 10.20194620 8.83195040 13.98268700 0.03099313 -0.40739445 0.79188559 +H 11.39498680 9.97926920 13.66275640 6.81738999 3.83683399 3.14348660 +H 9.20974480 11.03481560 13.79823700 -0.62405610 1.01729621 1.96137190 +H 8.67577440 10.05436260 12.57044900 -2.12245445 -1.75417250 -0.99342343 +H 10.35171840 8.43571820 11.67042460 -2.31014803 -1.13965923 -1.06348253 +H 10.29271440 11.08851640 11.26226880 0.19193380 -0.27533512 -0.46523845 +O 11.04844740 8.85536080 12.11016120 3.05133203 1.39236729 1.19998398 +O 9.94283600 11.50978980 12.05876860 0.25183578 1.21967310 -0.45943347 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=3.0 energy=-177.31168867 stress="-0.000792524708896314 -0.00040544544313450516 -0.00022925117320498603 -0.00040544544313450516 -0.0017543906043245643 -8.627431470756362e-05 -0.00022925117320498603 -8.627431470756362e-05 -0.0012227407231930568" free_energy=-177.31168867 pbc="T T T" +C 9.39061840 10.82436960 8.76517020 -3.25469211 -1.57993831 -0.18154238 +C 8.83708540 9.46843020 8.71094540 2.80984446 0.35484924 0.11644204 +C 11.76024840 10.07663760 8.85224820 -4.71429345 -2.49313011 0.01209762 +C 10.75037860 11.03149500 8.82985480 0.74928182 1.94913853 0.10633776 +C 9.82603520 8.42605220 8.72033540 -1.30698481 3.20085526 -0.02304420 +C 11.14676200 8.72687820 8.77661400 3.30757577 2.31936033 0.27433102 +C 8.35250940 11.98552280 8.74354280 0.85411197 -5.42315195 0.70562675 +C 7.40865780 9.08821660 8.67230420 0.76734209 5.98300388 0.31899400 +C 13.15421700 10.40820000 9.00023720 0.39325205 -1.65842004 -3.64795986 +C 9.31926240 10.42518280 13.13063860 3.91142645 1.97754973 -4.33894649 +C 10.77781680 9.99994980 12.81737600 -3.32464024 -0.51900648 -0.44346389 +H 11.03377200 12.10338440 8.86663180 0.10574693 -0.25673282 0.01468762 +H 9.51001140 7.44336040 8.67114280 -0.61779344 -2.23250947 -0.09802188 +H 11.88343540 7.96212720 8.78269280 0.60062689 -1.19691852 0.01257526 +H 8.79252040 12.84513120 8.84289420 2.65908967 5.20633074 0.66602321 +H 7.82779220 11.98049500 7.86699500 -1.46466870 -0.08192623 -2.80350452 +H 7.62548480 11.86164240 9.49442380 -1.05920447 -0.23508908 1.42130690 +H 6.94067960 9.45629880 9.57426940 -0.45541689 0.03107995 0.73771864 +H 6.91373040 9.65664560 7.88202420 -0.30623860 -0.04943877 -0.41267853 +H 7.26038040 8.13005040 8.56908100 -0.79150431 -5.39420267 -0.60784561 +H 13.41548540 11.09957460 8.19402500 0.27417435 0.44783414 0.03523846 +H 13.39265800 10.79040360 9.90533880 0.92248584 1.33227288 3.13920209 +H 13.72562780 9.50582900 8.77632140 0.50640030 -0.19407957 0.29230444 +H 9.37595140 11.34281300 13.58746300 0.06253807 2.67599945 1.70102693 +H 8.86987660 9.77114120 13.69247840 -2.61462419 -3.94303060 3.32148121 +H 11.30487780 9.94813440 13.69088140 1.66829266 -0.14788713 2.72012426 +H 11.22451480 10.69839760 12.19585940 1.04648295 2.10531043 -1.48876580 +H 9.04473960 11.03417440 11.24120660 0.14936080 -0.09059740 0.36346614 +H 10.35375740 8.73182780 11.37136360 0.20964834 0.24324455 0.46945741 +O 8.57599780 10.54861320 11.95027640 -1.16887160 -0.20717832 -1.28347849 +O 10.83220580 8.75607420 12.23405400 0.08125140 -2.12359163 -1.09919012 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=3.0 energy=-176.4416711 stress="-0.002232993250278241 -0.00014724274898119899 -0.0005444032503510614 -0.00014724274898119899 -0.0021500413845010214 2.548042423663358e-05 -0.0005444032503510614 2.548042423663358e-05 -0.0011960506757632999" free_energy=-176.4416711 pbc="T T T" +C 9.33643360 10.80732420 8.59481160 -2.10410747 -2.10701035 -0.18099120 +C 8.87409820 9.45360380 8.50639960 0.91550581 -0.82221806 -0.12557671 +C 11.62673380 10.09010760 8.52840840 1.00246464 -4.99093129 -0.37007975 +C 10.67210600 11.03050140 8.59854740 0.87952277 1.26439573 0.04228565 +C 9.81859020 8.35240720 8.40887860 1.79959835 8.79716054 0.66814373 +C 11.16973900 8.69432140 8.41960480 -1.36423860 3.22754336 0.30544691 +C 8.36259280 11.93083100 8.69279180 3.12915399 0.33149626 -0.04352876 +C 7.41259300 9.10586080 8.50835960 2.10539640 4.18330283 -1.64670066 +C 13.11999960 10.32163440 8.58705320 -0.98123040 -1.85438875 1.36858806 +C 9.59765400 10.63645620 13.59945780 -6.08948886 -1.25745631 -8.23932418 +C 10.07810480 10.56298620 12.08105260 4.15003624 2.15200494 5.92038481 +H 11.04221840 12.01720960 8.66677780 0.18941156 1.61022474 0.12546136 +H 9.51200000 7.45006800 8.33906320 -2.15129713 -6.33007034 -0.47851590 +H 11.86602620 7.94712420 8.37298660 2.06768223 -1.99039954 -0.16089848 +H 8.88526800 12.88803840 8.76283300 0.10431395 0.20143821 -0.08860337 +H 7.72159540 11.95729280 7.89576180 -1.85079962 0.12549334 -2.44023583 +H 7.79042600 11.84422320 9.53379420 -1.82922674 -0.27836462 2.66459640 +H 6.97056100 9.44587360 9.36464940 -1.42509537 0.99161668 2.70572277 +H 6.90381800 9.63265380 7.70468340 -0.30547562 0.14267997 -0.49107550 +H 7.25021360 8.14021800 8.42120600 -0.75018038 -4.97631255 -0.51994841 +H 13.38380360 11.11849220 8.01148840 0.84220123 2.65462885 -1.88817874 +H 13.43819960 10.55751000 9.59849940 0.05201298 0.06702927 0.59403366 +H 13.74763500 9.48087920 8.26109260 -0.35234108 -0.23406152 -0.03705282 +H 8.83259560 11.36537940 13.59612340 -1.04036703 1.71984184 0.38011590 +H 10.26189080 10.82005780 14.23508180 6.08747195 1.53231294 5.18269522 +H 10.56057100 11.51769240 11.89510780 -0.10611000 0.67593694 -0.54465525 +H 9.37693520 10.36496500 11.42381840 -4.07689404 -1.04470291 -3.33894934 +H 8.24847100 9.21422380 13.43631400 -3.06059404 -0.37563302 -2.07882773 +H 10.86242060 8.84865560 12.41378820 -0.75282046 -2.00583182 0.83917326 +O 9.00486920 9.42844460 13.89317340 2.82431456 -1.86312980 3.40203775 +O 11.13350760 9.67029120 12.06367560 2.09118019 0.45340444 -1.52554289 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=3.0 energy=-176.31697553 stress="-0.000999582798306178 0.0011418073489841303 -0.00012825618432591725 0.0011418073489841303 -0.003389710734443392 0.0004619275243390195 -0.00012825618432591725 0.0004619275243390195 -0.0019699774101210005" free_energy=-176.31697553 pbc="T T T" +C 9.45617800 10.79206920 8.86340480 -4.14007525 -1.06239150 0.01926530 +C 8.92936780 9.47349480 8.71083540 -1.16452238 0.39455033 -0.37532038 +C 11.66345700 10.05202080 8.73391600 6.16365814 -4.26457938 -0.34108507 +C 10.79293000 10.98091200 8.87000640 -2.89189641 6.22755766 0.74086842 +C 9.84026220 8.45857900 8.55922300 2.84596967 1.89576884 0.20395190 +C 11.25303700 8.75451760 8.57247440 -2.42869875 -1.32920829 -0.12193386 +C 8.40291000 11.87767320 9.03996260 0.87734764 -1.15028090 -1.02908917 +C 7.39098020 9.16013420 8.65476360 6.27546970 -4.83920654 7.03247518 +C 13.17935060 10.33580140 8.82813520 -3.92332437 -1.45930198 -1.82634980 +C 9.12080760 9.35118940 12.49489660 4.30807222 2.03016069 -1.60852134 +C 10.60122920 9.52985180 12.95764700 -5.13680562 8.14426894 -0.55276389 +H 11.07945160 12.03857440 8.98922300 0.33319634 -0.12556142 0.02405158 +H 9.55402440 7.47751720 8.43408960 -0.80882100 -2.35278183 -0.31360884 +H 11.92999360 7.92265120 8.45857800 0.45996182 -0.20230965 -0.01741516 +H 8.86505180 12.79966700 9.15901560 1.05461210 2.14684898 0.27451378 +H 7.73084620 11.98441980 8.19535720 -0.21542827 -0.18473038 -0.60113455 +H 7.78473940 11.73586600 9.88471560 -0.75599075 -0.51406447 1.32804483 +H 7.00016140 9.38068400 9.64646500 -0.41634485 0.30195351 0.28970063 +H 6.94578460 9.62928080 7.99668260 -4.54274833 4.74769612 -6.66236928 +H 7.27816740 8.06771500 8.55235880 -0.06436329 0.16547458 -0.26940299 +H 13.43764880 11.01849400 8.12078380 0.85339753 2.37629187 -2.29034304 +H 13.41093760 10.69017700 9.72151700 1.05083615 1.72337445 4.39008860 +H 13.73215820 9.49270960 8.64571600 1.42099304 -2.48622224 -0.43584491 +H 8.64175660 8.79172380 13.13940660 -2.71462372 -3.27326641 3.67048908 +H 9.15150240 8.89950320 11.55528900 0.06296173 -1.35575985 -1.86055341 +H 11.00543180 8.69461140 13.08509160 3.80143572 -7.35150869 1.09946224 +H 10.53924660 10.10968240 13.92044720 0.11682702 -0.53762518 -0.00689344 +H 8.41914280 11.06765000 12.99961360 -0.18327461 1.51644746 2.34114348 +H 10.80299060 10.76634000 11.44737020 -2.11547774 1.31844674 -1.99911952 +O 8.49182760 10.53609600 12.24593160 -0.99610928 0.87602295 -2.62157402 +O 11.32793980 10.33709220 12.06878960 2.87376580 -1.37606439 1.51926764 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=3.0 energy=-177.54892046 stress="-0.001112572813046006 0.0004168169984071709 0.0003659073053426995 0.0004168169984071709 -0.003318286848640552 -3.836843529105128e-05 0.0003659073053426995 -3.836843529105128e-05 -0.0014247059783335468" free_energy=-177.54892046 pbc="T T T" +C 9.35437120 10.81978600 8.59995500 1.52589971 0.04501488 0.01402589 +C 8.89485300 9.49149360 8.52262040 -2.02765645 1.02350289 0.03498581 +C 11.71520740 10.07338000 8.55344420 0.48648695 1.20852445 0.26642493 +C 10.74808780 11.07247440 8.61509280 -1.99509770 -1.07109715 -0.10570168 +C 9.79983980 8.52404340 8.47006340 5.09372465 -0.77612899 -0.08934644 +C 11.25906620 8.81700120 8.48686360 -2.83475758 -3.36703830 -0.24857029 +C 8.40826160 11.93087040 8.67815540 0.03931240 1.35750805 -0.86893021 +C 7.42444440 9.10773740 8.52514440 2.72928312 7.58277631 -0.70300398 +C 13.17090900 10.39630580 8.60601460 -2.01238551 -0.57442942 1.22523299 +C 9.37641080 9.98924420 12.08622940 1.44843157 2.36329317 0.90314683 +C 9.22853200 10.31347520 13.51785140 -0.13313985 -0.77724077 -0.39798644 +H 11.05262700 12.06262120 8.69011760 0.58750349 2.05268450 0.14010553 +H 9.54479140 7.49817820 8.40625900 -0.43523667 -1.14696096 -0.05216115 +H 11.93107300 7.94365220 8.42674640 -0.11448808 0.31474795 0.05628590 +H 8.87575140 12.90936860 8.82731260 0.33096802 0.06458890 -0.03478803 +H 7.78821420 12.04280780 7.78359680 -0.09191573 -0.12185779 -0.42137599 +H 7.70471820 11.84871180 9.46005280 -1.06711182 -0.39408689 1.36620993 +H 7.01098820 9.43731660 9.40570940 -1.25518751 0.71082115 2.57534493 +H 6.91380440 9.68486880 7.77159520 -0.46264558 0.18481039 -0.75082565 +H 7.29472020 8.18518640 8.41169980 -1.08926420 -7.88235973 -1.05120694 +H 13.40159320 11.07100440 7.88245980 0.83614449 2.33907583 -2.34058102 +H 13.44718660 10.80423500 9.54301460 0.34390345 0.61216908 1.33654181 +H 13.73865420 9.55073580 8.44294940 1.41996790 -2.14817926 -0.34923851 +H 8.82524180 10.71226200 11.55806100 -1.28559119 1.08771283 -1.24965166 +H 9.06588320 9.03850340 11.86966380 -0.93449397 -2.89186117 -0.65103401 +H 8.25036780 10.19957680 13.83348480 -2.74579780 -0.19290346 0.38359225 +H 9.47926400 11.28747540 13.77871700 0.72733264 2.61895475 -0.10750225 +H 10.93464580 10.01645220 10.94980980 0.76367369 -0.72976934 -3.63073374 +H 10.78155560 9.37168760 14.05162940 3.19353427 -0.24019598 -1.10120734 +O 10.74616940 10.18884880 11.82565060 0.43804569 0.52271166 3.13504152 +O 9.91439780 9.46669680 14.33442740 -1.47944242 -1.77478758 2.71690698 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=3.0 energy=-176.10248912 stress="-0.0014340376399031277 6.913823267792375e-05 0.0008646725036521018 6.913823267792375e-05 -0.002569705952858203 -0.00048798170554355903 0.0008646725036521018 -0.00048798170554355903 -0.00213899925608002" free_energy=-176.10248912 pbc="T T T" +C 9.36594620 10.68265660 8.82507480 3.25483983 9.84064534 0.52430749 +C 8.96250340 9.49976960 8.77567560 -3.57466187 -9.00042162 0.06336221 +C 11.66612400 10.06912940 8.78622520 7.04571514 -3.63640612 0.28897021 +C 10.79863080 10.99062320 8.83636100 -6.00243221 3.87110452 0.04772838 +C 9.92171640 8.41254780 8.71989880 0.40083554 1.51567506 -0.03671695 +C 11.28893640 8.74423540 8.72638680 -2.91034309 -1.59509352 -0.09419793 +C 8.40533720 11.91377100 8.92892920 1.36812258 -3.12302813 -1.37853257 +C 7.42677000 9.14820960 8.83826820 4.47348124 -0.33541024 -6.18816172 +C 13.21663220 10.37810340 8.85501720 -2.80955515 -1.91842959 -3.17468265 +C 9.99543280 10.77045320 13.12336960 -2.07796552 -1.37456163 -2.12599352 +C 10.21259160 9.25879720 12.81871900 -2.32463700 3.36205982 -1.91107121 +H 11.08162520 12.01794420 8.86797280 0.18224068 0.99345449 0.07495047 +H 9.56999020 7.38679500 8.67137900 0.03620716 -0.19707514 0.03150710 +H 11.94198840 7.91520180 8.68551300 1.23033141 -0.70618132 -0.02249059 +H 8.87881760 12.82597460 8.95329400 1.49399134 2.20311594 0.03013143 +H 7.73446380 11.89544160 8.11020140 -0.91191768 0.04800723 -1.24372252 +H 7.83163420 11.81976200 9.77352760 -1.55881785 -0.22547151 2.47472166 +H 6.99200900 9.45617040 9.63641760 -2.96020933 2.20456310 5.39992013 +H 6.96970740 9.57010600 7.92316540 -0.17276487 0.24043062 0.33049436 +H 7.31887300 8.11866580 8.70205220 -0.22456486 -2.04259608 0.09232941 +H 13.44584780 10.98932940 8.00610540 0.30836212 0.90353691 -0.60346986 +H 13.49296100 10.82143940 9.71491000 0.98596575 1.67056801 3.20076403 +H 13.77833480 9.47638980 8.67686080 0.33641203 -0.70458849 0.20910681 +H 10.78708520 11.10281680 13.67520140 2.53097184 1.24680139 1.74149972 +H 9.08011160 10.87137000 13.70282700 -0.33663083 0.18339681 0.10530592 +H 10.32107940 8.73183260 13.68013040 0.38140367 -1.73235238 2.81827661 +H 11.04648420 9.20606640 12.21837820 2.72818039 -0.39152031 -1.38574300 +H 10.39904860 11.41829820 11.36655800 9.47736728 -2.64816654 -8.87116947 +H 9.06376320 9.07657620 11.25131720 0.06585450 1.34602340 -2.76362290 +O 9.81479020 11.57898200 11.92364620 -9.45451675 2.09419754 9.60556017 +O 9.13300880 8.73119640 12.10195580 -0.98126550 -2.09227753 2.76063878 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=3.0 energy=-176.31212872 stress="-0.0016792530767654056 -0.0005498546780442448 -0.00023266248250075578 -0.0005498546780442448 -0.0013834033471873267 4.230444953450665e-05 -0.00023266248250075578 4.230444953450665e-05 -0.0013044665381251332" free_energy=-176.31212872 pbc="T T T" +C 9.24497300 10.91541260 8.68369800 0.38907677 0.21898269 -0.04986653 +C 8.72892460 9.57431680 8.64468580 2.65293997 -0.31958119 -0.35937110 +C 11.64993980 10.15125180 8.67590360 -6.11576525 -1.20271291 -0.22386328 +C 10.63779500 11.18936740 8.69071080 0.10967052 -3.45194311 0.01474531 +C 9.69340580 8.46599220 8.60817020 2.44752634 10.69284055 0.36441474 +C 11.07116640 8.81100380 8.62538240 -0.89490329 2.34352411 0.15400702 +C 8.31232660 12.13707380 8.72941580 -2.33570024 -7.12570212 -1.30006862 +C 7.28030360 9.31051420 8.58784580 1.89320470 0.37436612 3.89718723 +C 13.03617140 10.43263160 8.70692120 1.11512302 -0.96372574 1.38824404 +C 10.12048020 10.70141740 12.39107880 -0.07238016 -2.28481572 -1.50110457 +C 10.99948820 9.47479920 12.72086860 -1.04495272 2.18842307 1.86534807 +H 10.96823560 12.17372380 8.71510720 0.51090222 2.09601773 0.04715907 +H 9.39776020 7.57602080 8.59082040 -2.44891144 -7.61786523 -0.20963148 +H 11.75887300 8.04347760 8.59974120 1.63237687 -1.99844522 -0.05614102 +H 8.76813880 12.97509360 8.72382620 3.39356726 5.97580642 -0.10920670 +H 7.60507320 12.05388080 7.89944360 -0.08032590 0.25805342 -0.39337264 +H 7.69924520 12.04267500 9.57278880 -1.07199157 0.03240827 1.77434943 +H 6.82018860 9.68950700 9.51046100 -0.31475424 0.24061269 0.03204892 +H 6.82424640 9.70764400 7.79957340 -2.06903057 1.89917880 -3.55055112 +H 7.13291640 8.29574820 8.61498880 -0.59458499 -2.83062158 -0.12278287 +H 13.29492980 11.18459360 8.06010120 0.74196230 2.18156047 -1.89723555 +H 13.34774460 10.76283640 9.68409660 0.29980950 0.25219933 0.87386873 +H 13.62819420 9.58119220 8.46953340 0.72601921 -1.03697245 -0.26659948 +H 10.61976060 11.33670360 11.68450120 0.56643592 0.68153399 -0.60587499 +H 9.89782520 11.23552880 13.26357620 -0.63173868 0.92022843 1.52749651 +H 11.92926320 9.83370320 13.17706960 0.09068180 -0.12628261 0.48225831 +H 11.27088800 9.02647440 11.83850420 0.68310026 -1.51900674 -2.63285193 +H 9.01455080 9.96236600 10.93237000 0.65845897 -0.72464319 -2.62692288 +H 9.53548800 8.54759000 13.32738800 -14.82620203 -0.97880708 -4.89674693 +O 8.87027180 10.23199120 11.80842960 -0.38913978 1.07918856 3.20830937 +O 10.30126140 8.59725020 13.57888360 14.97952522 0.74620023 5.17275495 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=3.0 energy=-177.44259056 stress="-0.0009480897238667284 0.00095507120134854 9.472078672838415e-05 0.00095507120134854 -0.0023008524791475974 -0.00033785776984419723 9.472078672838415e-05 -0.00033785776984419723 -0.001439886957561577" free_energy=-177.44259056 pbc="T T T" +C 9.34372160 10.74198960 8.57943080 0.45698786 3.26397845 -0.03613192 +C 8.89115280 9.47514920 8.53696340 -1.23458757 -1.13749256 -0.06943541 +C 11.73478820 10.06851400 8.48134020 -2.61936832 -1.40756130 -0.02379797 +C 10.65756020 11.06817880 8.54608120 4.81315919 -1.01731300 -0.17713110 +C 9.82114140 8.51424780 8.47519340 4.16251166 -3.33930189 -0.34229443 +C 11.28209600 8.70323280 8.43328380 -3.87320622 4.65252133 0.39862916 +C 8.44774440 11.88381980 8.67674760 -0.76802063 2.37358859 -0.61500243 +C 7.44418780 9.16203000 8.55890840 2.24643036 -0.34262900 0.41756560 +C 13.19270440 10.36458200 8.49071520 -3.61866095 4.50671545 0.71895997 +C 9.28274100 9.14888580 12.47848360 1.30053288 0.98069790 -0.94971622 +C 10.40476580 10.14853160 12.15190720 -0.75432418 -4.58385406 -2.13021762 +H 11.06860180 12.09587580 8.57728380 -0.74756017 -0.16613313 0.02572272 +H 9.55056860 7.44595700 8.43009060 -0.32238199 0.25614854 0.03567800 +H 11.95492560 7.93874920 8.39571820 1.68756881 -2.38677386 -0.13562866 +H 8.89474280 12.91419380 8.72042660 0.29009057 -0.89275780 -0.16265239 +H 7.70061060 11.96741660 7.89069620 -0.24207358 -0.24213427 -0.67042532 +H 7.84370400 11.87375900 9.54032380 -0.95982206 -0.32725005 1.65647800 +H 7.02296960 9.47129480 9.44454120 -1.20936626 0.92660080 2.45044803 +H 6.94104460 9.62368040 7.80504560 -1.62147982 1.49226945 -2.50303410 +H 7.29644740 8.13856180 8.49393540 -0.36261009 -2.33506620 -0.24835454 +H 13.41069640 11.11942100 7.75606420 0.31231578 0.59338058 -0.66861056 +H 13.46147520 10.80193400 9.43180780 0.35759390 0.37282932 0.95926017 +H 13.74004480 9.58119940 8.32807100 3.26883345 -4.82498965 -1.00042841 +H 9.40126120 8.21856740 11.97018340 0.26915390 -1.06969018 -0.82488612 +H 8.36551380 9.58850520 12.19293860 -1.46196345 0.59878662 -0.65058399 +H 10.44667520 10.26181500 11.09300160 0.00742772 0.16024755 -1.37353708 +H 11.31962820 9.68825440 12.41165600 1.86339943 -1.09350457 0.56739548 +H 9.89971260 8.48493400 14.18068100 1.54240549 -1.07709829 0.61283789 +H 9.99233660 11.22398540 13.63686560 -0.01698086 -0.06379684 0.11536858 +O 9.18954740 8.98750460 13.83260440 -1.86181242 0.69071130 2.14034148 +O 10.25777020 11.30577360 12.70379320 -0.90419244 5.43887076 2.48318318 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=3.0 energy=-175.34669329 stress="-0.0013817636652909023 -0.00036070574398435265 0.0001155059982760173 -0.00036070574398435265 -0.0020191425514527145 -0.00026160339288356196 0.0001155059982760173 -0.00026160339288356196 -0.0030296485274989727" free_energy=-175.34669329 pbc="T T T" +C 9.38874600 10.78125660 8.79628320 -1.18941399 0.45806934 0.00460595 +C 8.91083700 9.45930040 8.60735720 2.07563098 -2.06564887 -0.39844470 +C 11.65059740 10.06579260 8.72553120 2.04042420 0.49182960 0.23623498 +C 10.74014280 11.11086320 8.85751680 -3.13233983 -8.94236855 -1.36473657 +C 9.84220260 8.34479780 8.43895680 3.23917908 10.20685026 1.41244960 +C 11.25330840 8.77573900 8.52362480 -3.49943776 -2.41612408 -0.43955310 +C 8.35887740 11.90456500 8.94759300 1.30370675 -3.07493195 0.39526100 +C 7.48192280 9.11948420 8.59921080 0.24084402 1.46885158 -2.24654773 +C 13.15857100 10.36155580 8.82720820 -2.21803813 -3.24901608 -3.26751776 +C 9.56142360 10.91985020 12.46147080 0.67260840 -3.74631129 6.88664328 +C 8.99360960 9.46464160 12.55480100 7.49345771 3.07612208 2.92340101 +H 11.02251880 11.98416640 8.99489180 2.63138583 8.30804446 1.29220350 +H 9.54904760 7.43397900 8.33846160 -1.76624826 -5.87488449 -0.70283862 +H 11.91673580 7.94380180 8.41778180 1.07425277 -0.27874774 -0.00880189 +H 8.82498700 12.79122740 9.10589640 1.54279665 2.98162856 0.55883340 +H 7.76693080 11.98735120 8.11217380 -1.57968454 0.19836725 -2.41266377 +H 7.69917260 11.71832160 9.74636920 -1.04459244 -0.33258131 1.44098342 +H 7.01041060 9.35101540 9.47351420 -1.40151686 0.85292973 2.90725022 +H 6.90479540 9.65739460 7.83037200 0.06807874 0.22295680 -0.17255379 +H 7.27953540 8.11734100 8.42259640 -0.08906160 -2.31503475 -0.40550649 +H 13.43153480 11.01685720 8.06196140 0.58452464 1.39400686 -1.54290380 +H 13.39429460 10.77260620 9.68719280 1.18800785 2.14670403 4.62381800 +H 13.76201240 9.45739760 8.68519840 -0.06265552 -0.16351668 0.06414582 +H 8.92482920 11.53102460 13.00638340 -1.62915714 1.67329191 1.00149921 +H 9.63547400 11.20041920 11.54431320 1.03288362 1.87608095 -5.99454170 +H 8.14991220 9.40093300 12.15413300 -7.63271957 -0.46242519 -3.58218459 +H 8.95142400 9.18764560 13.57208540 -0.52271030 -0.13108898 2.03456621 +H 10.86637120 10.83163240 13.97752580 -0.81853360 -1.84947334 9.04394411 +H 10.72183300 8.86287740 11.98927180 3.47448760 1.25015634 0.41284022 +O 10.88315400 10.99719120 13.14135380 -0.05747972 1.76489538 -10.59857330 +O 9.84672200 8.61375660 11.94009740 -2.01867958 -3.46863183 -2.10131212 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=3.0 energy=-175.62423144 stress="-0.0017446239782255098 -0.00037583989941092024 0.0009227090888779994 -0.00037583989941092024 -0.0008669684178180215 0.0008059607431765116 0.0009227090888779994 0.0008059607431765116 -0.0028938625054239714" free_energy=-175.62423144 pbc="T T T" +C 9.37040260 10.78300560 8.79219800 -1.30922284 -3.40598072 -0.07545972 +C 8.87543360 9.37261460 8.73270580 8.82770497 1.74061515 -0.16069212 +C 11.71814500 9.98528520 8.65775300 -0.15136645 -1.83371308 0.19929848 +C 10.70065560 10.97567080 8.75008180 3.56097534 0.79022739 -0.13312287 +C 9.89523920 8.31876220 8.64965220 1.25659579 5.34971530 0.11565725 +C 11.31754060 8.60414440 8.60455220 -5.43787268 5.52651162 0.53004445 +C 8.44762720 11.90863080 8.92279520 -0.60160200 -2.35945869 -1.35189396 +C 7.57033020 9.08694500 8.75840940 -6.10212365 -0.51516872 -0.87808641 +C 13.22572980 10.31487540 8.64402120 -3.04030740 -1.67070889 -1.18042250 +C 10.01790380 10.95175080 13.09539100 -3.01025840 -3.14394630 6.42897481 +C 9.74916580 9.38334560 13.00953760 1.83112793 1.89133352 2.13053274 +H 11.11066340 12.01203420 8.79133220 -0.43704488 -0.34141959 0.00873854 +H 9.57676780 7.36237260 8.60251220 -1.12447585 -3.34007199 -0.12722649 +H 11.95219760 7.86350420 8.54952960 3.55859998 -3.90845755 -0.30244989 +H 8.92471680 12.79937160 8.96344960 1.61597076 3.06032534 0.10651981 +H 7.75271020 11.88879260 8.10870680 -0.73497555 0.22120765 -0.94244373 +H 7.86711000 11.77792020 9.76626840 -1.48450027 -0.14471298 2.28418116 +H 7.03511100 9.36701560 9.63534740 -0.51473259 0.56750330 1.37903153 +H 6.96279040 9.56763380 7.96840080 0.12072319 0.26174178 -0.20815810 +H 7.33704980 8.06759320 8.64249220 -0.17898037 -1.83815072 -0.17118950 +H 13.41451860 10.92686440 7.82782540 0.51677244 1.58498251 -1.80176031 +H 13.53710260 10.78716560 9.48948260 0.96465193 1.46501479 2.76137526 +H 13.78791840 9.43175720 8.47880680 0.70216749 -1.18851907 0.01756154 +H 10.70761380 11.15367940 13.96652020 0.00404743 -0.22625438 -0.29377744 +H 9.03660200 11.38322240 13.43031100 0.35093092 0.00489034 -0.18640885 +H 9.48042480 9.02184740 14.02544400 -0.52212852 0.04319187 -0.44289918 +H 10.74093440 8.96535900 12.86499620 0.81647383 -0.64369045 -0.45334172 +H 11.09381000 11.10912320 11.63715340 3.85353563 -1.73605221 -1.99287030 +H 9.08818520 9.35986540 11.33752200 5.02059428 7.00170426 -16.35032968 +O 10.34595540 11.47501480 11.98145240 -1.82451626 4.46069449 -4.00401965 +O 8.87201220 9.05493880 12.03433600 -6.52676421 -7.67335396 15.09463686 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=3.0 energy=-201.65058955 stress="-0.0006168645436272241 -0.00024061252361023093 6.289346548427678e-05 -0.00024061252361023093 -0.0019274818206110227 -0.0004620798983013097 6.289346548427678e-05 -0.0004620798983013097 -0.0021333074616288897" free_energy=-201.65058955 pbc="T T T" +C 9.54545620 10.67359280 11.86158560 2.92926630 -1.58273558 -0.12646421 +C 9.15161500 9.32131740 11.95153520 -1.55461897 0.17911967 0.00593868 +C 11.86983020 9.88297320 11.68632340 2.65149086 -3.27357167 -0.21300205 +C 10.96528380 10.89788040 11.72837920 -2.71548178 -1.24183503 0.28403853 +C 10.06029140 8.27629600 11.90840240 3.38271961 2.20543463 -0.35701711 +C 11.47757800 8.49868020 11.77222780 -3.66293202 3.40295932 0.24403763 +C 8.62665300 11.79682380 11.90583420 -1.41915514 -2.16628240 -0.31884464 +C 7.65954040 8.96986940 12.07102800 1.95872652 0.16784162 -0.24177833 +C 13.41715820 10.08940740 11.54244720 -5.42895472 5.79160774 4.19127236 +C 10.33968620 11.19465120 6.70522460 -4.67721540 -6.97419021 -6.39874024 +C 10.81609080 9.71774480 6.84716740 -2.53929696 2.38381845 2.51824236 +C 8.48948780 10.76407800 7.96264820 -1.56910254 -2.56839588 5.44019445 +C 8.96837420 9.30919200 8.24898240 -0.46607380 1.97996195 -1.44818415 +H 11.28360900 11.88003160 11.65618520 0.78491416 2.18559177 -0.17650800 +H 9.76526540 7.29935700 11.96288040 -1.17169522 -2.64430361 0.17396320 +H 12.15264880 7.71049780 11.73017220 1.32596394 -1.42159357 -0.08710238 +H 9.09294160 12.68915020 11.78371500 1.51126055 2.96183384 -0.39397402 +H 7.86960500 11.67896700 11.14515580 -0.58478951 0.09923335 -0.64172147 +H 8.09259680 11.78953080 12.81942280 -0.80152975 0.17867666 1.41370823 +H 7.25531420 9.37206980 12.95616460 -0.69632937 0.75924409 1.47347961 +H 7.09786520 9.36805400 11.26239480 -0.72118341 0.47996559 -1.09725756 +H 7.50794780 7.91530800 12.11805980 -0.07884991 -1.10620711 -0.08999952 +H 13.53563480 10.98849780 10.99925320 0.50839426 1.17907852 -1.04882027 +H 13.80863020 10.33852680 12.53994860 0.18427607 -0.24027685 0.11338407 +H 13.88650820 9.36661860 11.15624340 3.56560726 -5.89522006 -3.11268176 +H 10.52781460 11.48601740 5.69023700 0.22620719 0.56376100 -0.75999771 +H 10.73387040 11.75288300 7.32864860 3.77736479 5.63898653 6.37651533 +H 8.85284440 11.35285000 8.81507380 0.36888801 0.51512974 0.48273098 +H 7.40317920 10.79876480 8.07216360 -0.53884110 -0.06503592 -0.20177379 +H 10.40700060 9.12490560 6.10721500 -1.01355266 -1.37668983 -2.15089628 +H 11.84325380 9.66809140 6.83527600 2.71442149 -0.22963891 0.16210826 +H 8.71395660 8.98039540 9.20139740 -0.47948265 -0.47842874 2.15720809 +H 8.47031540 8.68293100 7.55140200 -0.72004383 -1.14062546 -1.24873211 +O 10.33926660 9.21761580 8.11939720 2.16700049 -0.27553239 -0.02899739 +O 8.85466960 11.22366740 6.81618420 2.78262726 2.00831875 -4.89432880 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=3.0 energy=-201.65609716 stress="-0.001342494230708475 0.0003724988944739444 0.00019369589842413462 0.0003724988944739444 -0.002531762233538641 -2.891372861056294e-06 0.00019369589842413462 -2.891372861056294e-06 -0.0013881413703874215" free_energy=-201.65609716 pbc="T T T" +C 9.62278420 10.61520540 11.96049340 1.96761920 -2.45289964 -0.13262438 +C 9.22971300 9.20504800 12.04105440 -4.27008295 3.81442906 0.79987192 +C 11.90734940 9.77458940 11.77079220 0.37398178 3.80929514 -0.41444021 +C 10.99709020 10.89933260 11.81742020 -2.19554326 -7.21797162 0.51068512 +C 10.08928720 8.17643480 11.99784580 1.28029035 4.40092705 -0.25812615 +C 11.39812020 8.50393900 11.85579660 2.07948605 0.67586426 -0.21824813 +C 8.67256160 11.70066240 12.00657200 -2.12884677 -0.25370141 0.02907611 +C 7.65061880 9.00728020 12.22982680 4.29045977 -3.68071265 -4.79039732 +C 13.42359320 10.20157600 11.59963060 -2.82012578 -2.84270259 2.80905463 +C 10.46263220 9.57857300 6.50200500 -0.27030804 2.38765148 0.68370401 +C 10.05253840 11.05689220 6.29452620 -1.67589404 -2.67131328 2.54547787 +C 9.09531360 9.50467380 8.35949540 0.38369773 -5.27847893 1.63008624 +C 8.71526440 10.81335500 8.21857600 -0.25100498 4.99707679 0.31118411 +H 11.29085720 11.82302360 11.74762140 1.91092954 5.30537668 -0.41490966 +H 9.78816180 7.25569540 12.04299540 -1.74428892 -5.46142971 0.31962309 +H 12.13081120 7.77075880 11.79485900 1.33108306 -1.88721772 -0.10607556 +H 9.10645180 12.63906360 11.90660720 1.26237222 1.97185426 -0.26511151 +H 7.89648680 11.67744940 11.23303180 -0.14487493 -0.30939909 -0.32160413 +H 8.09858160 11.77051000 12.92548260 -0.26004523 -0.25049484 0.65286619 +H 7.24493100 9.42800320 13.01656580 -1.95219098 2.30135423 4.21035425 +H 7.15756340 9.30590160 11.30999240 -0.33567317 0.45698807 -0.31564630 +H 7.53055680 7.90293240 12.23250680 -0.31942535 0.28543146 0.37698166 +H 13.57368980 11.03409600 11.03425720 0.20534917 2.51430601 -1.79084226 +H 13.83509520 10.33840900 12.59858900 0.18198144 0.31019856 0.37418195 +H 13.92007820 9.36680280 11.21932080 1.24818906 -1.46962526 -1.04177030 +H 11.44140260 9.45780040 6.12837240 1.75731269 -0.37442541 -0.02891912 +H 9.85092020 8.98262840 5.90660180 -1.63930994 -1.45201714 -1.24584543 +H 8.42260040 8.77945320 7.88949300 -0.82558769 -0.04927164 -0.31850798 +H 9.18297200 9.16454660 9.39343800 -0.31992812 0.21441330 0.54356934 +H 10.73559540 11.68549240 6.76924380 1.49537372 1.40608400 1.10369514 +H 9.98274420 11.29078600 5.30392740 -0.38444584 0.72848857 -2.98475591 +H 7.72414000 11.01846260 8.53646020 -1.39487588 0.03709998 0.67952536 +H 9.36577860 11.52260680 8.78507800 0.10424484 -0.29891660 0.30640680 +O 8.73456320 11.23423160 6.89730660 0.36422117 0.66440351 -2.52685360 +O 10.34989280 9.22874720 7.86288580 2.69586008 -0.33066486 -0.71166585 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=3.0 energy=-201.7230733 stress="-0.001251437328425658 -0.0006459425862070351 -0.00044138354087759266 -0.0006459425862070351 -0.0032493849756717163 0.00010444168129007317 -0.00044138354087759266 0.00010444168129007317 -0.0013751559668246033" free_energy=-201.7230733 pbc="T T T" +C 9.60148760 10.58319680 11.78737560 3.43935723 6.05572616 -0.39312037 +C 9.18214820 9.36454980 11.84937120 -3.68458252 -6.38914999 0.20978453 +C 11.93377280 9.82873940 11.68942600 1.40683664 4.09060583 -0.23263632 +C 11.01375360 10.84364460 11.70059100 -3.09814375 -1.46515698 0.28076619 +C 10.07159460 8.29644140 11.84029680 3.10757409 1.36597200 -0.19933506 +C 11.50254080 8.61435060 11.75214300 -3.82453967 -7.47605161 0.47561354 +C 8.66291940 11.74754540 11.79293680 -0.27323045 0.59669058 -0.17825941 +C 7.65759380 9.01392960 11.89686600 4.85131235 0.06123113 5.61529005 +C 13.35356800 10.13327460 11.62161960 1.29725699 1.33253350 -0.03366293 +C 10.06951260 11.29276020 6.85362000 1.87092528 -0.78779537 2.40257965 +C 10.97614720 10.06036680 7.19517060 -7.47139844 -0.92615147 -0.31860313 +C 8.24189060 10.41201500 7.92741940 0.61170228 -2.34264552 -3.37295227 +C 8.98937400 9.19058580 8.20842380 0.51106963 -1.43389900 -0.99380705 +H 11.30279780 11.82161120 11.63902360 0.91122472 2.72905364 -0.17338332 +H 9.77338700 7.27079320 11.88253380 -0.33547437 -0.66285446 0.02110349 +H 12.16992680 7.71067520 11.73542140 -0.27848948 0.84103216 -0.00325100 +H 9.14927220 12.72794700 11.67189100 0.20671554 -0.17264588 -0.00646934 +H 7.91112380 11.68555740 10.99607780 -0.08446451 -0.10321293 -0.21047128 +H 8.07737620 11.81460800 12.71242200 -0.11701024 -0.09917364 0.38243949 +H 7.23819240 9.39962000 12.83400220 -0.16524691 0.24475160 0.08404670 +H 7.17514820 9.37734720 11.16113340 -3.60068396 2.81700299 -5.51493124 +H 7.52750060 7.99647120 11.94652440 -0.24019100 -2.76717939 -0.03831725 +H 13.60527900 11.02199860 11.03211780 -0.24298724 0.24052081 -0.16848241 +H 13.81051100 10.32256780 12.58547880 0.03574186 0.11790373 0.77794040 +H 13.94017680 9.35754280 11.20864520 0.65892242 -1.33490178 -0.67954873 +H 10.43916560 11.71259800 5.98639880 0.50656580 1.07426662 -2.43166844 +H 10.27019260 12.02637940 7.65403640 -0.21765367 0.25235394 0.28784317 +H 8.31425220 11.03103680 8.68647880 0.37182388 3.55943532 4.11002183 +H 7.25583560 10.18000220 7.72814700 -2.58310818 -0.48284640 -0.31865335 +H 10.87278880 9.37850640 6.36623380 0.18363804 -0.70344951 -0.79077985 +H 11.91601000 10.26959840 7.37430860 4.92407623 1.19079896 1.33615463 +H 8.72259840 8.71517980 9.10436640 -0.85836775 -0.62349111 1.76328204 +H 8.87489340 8.41217900 7.44561640 -0.55373311 -0.12965234 -0.70495815 +O 10.34165480 9.39987800 8.35354120 3.17991573 1.00122512 0.11085552 +O 8.72537800 10.99896600 6.74200620 -0.44535343 0.32915328 -1.09443031 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=3.0 energy=-201.89174651 stress="-0.0013695703529267229 -4.0681276429720327e-05 -0.00020854726979673577 -4.0681276429720327e-05 -0.003236820661763585 0.00012961036087039626 -0.00020854726979673577 0.00012961036087039626 -0.0008332110534314445" free_energy=-201.89174651 pbc="T T T" +C 9.71444700 10.60661260 12.02860780 -4.82892376 0.08126468 0.27136931 +C 9.18603400 9.28884100 12.11454320 0.78445292 1.54295389 -0.10712878 +C 11.91211000 9.85532780 11.82300820 5.72119472 -4.16271132 -0.73908323 +C 11.03311180 10.80782480 11.88297460 -1.74893041 5.27062750 0.17977737 +C 10.07304920 8.29224600 12.04301200 4.65976552 -1.02205863 -0.45500307 +C 11.50207100 8.54326820 11.88107620 -2.58841911 -0.94613821 0.37753017 +C 8.62254540 11.73675620 12.03569780 2.74390358 -2.38410891 1.03540178 +C 7.79965280 8.95205540 12.21104280 -3.31486220 1.04436830 1.02537083 +C 13.44380820 10.09940020 11.65077480 -4.02087198 2.97814157 3.75610757 +C 9.95819140 9.02815060 7.73685100 1.42852355 2.27306853 -1.57272085 +C 9.10190120 9.92515320 8.57113960 -0.17433097 -0.24516421 -3.47233401 +C 10.03551200 10.58795700 5.92086940 1.05886008 1.15694342 8.18353159 +C 9.15758740 11.52201820 6.79219980 0.80856221 -2.97252930 0.73093184 +H 11.31587100 11.86602120 11.82664920 0.34432361 -0.01558757 -0.08931048 +H 9.80894900 7.27083260 12.08204440 -0.66434657 -1.27658113 0.08482147 +H 12.18361120 7.69103980 11.82099700 0.03512723 0.13685201 -0.00878592 +H 9.11503040 12.63715580 12.05822500 1.25281833 2.61112296 -0.04968166 +H 8.01428520 11.71412160 11.20703720 -1.51745705 -0.26733663 -2.30785398 +H 8.01074400 11.70187740 12.89483460 -0.87682487 -0.31273986 1.34110575 +H 7.26326720 9.39935280 13.09870060 0.54581015 -0.07988965 -0.34576960 +H 7.16528740 9.30967040 11.39326000 0.08225386 0.32306968 -0.48361307 +H 7.54193500 7.91561720 12.27768300 0.35256247 -1.13692630 0.04658653 +H 13.55471260 10.97163000 11.09813200 0.46800490 1.83129574 -1.40497444 +H 13.85005800 10.34340740 12.64877740 0.12050598 -0.16509563 -0.03147069 +H 13.94268820 9.35198140 11.25938960 2.42751416 -4.06143372 -2.08529696 +H 9.76906680 8.03202940 7.90536780 -0.75984291 -2.68100145 0.07516270 +H 11.02545600 9.17947840 7.97826220 0.12544683 0.22800565 0.06057628 +H 11.06447980 10.81206760 6.17584560 1.01255776 0.56937673 -0.11223925 +H 9.87664180 10.68139160 4.99302640 -1.33544383 0.85966877 -7.45543551 +H 8.08108520 9.69707960 8.34276120 -1.41440038 -0.49559415 0.02878992 +H 9.29715580 9.81736680 9.56447600 0.59902270 -0.30706886 3.09940188 +H 9.38469440 12.50545680 6.61327860 0.68314460 2.80140715 -0.13434928 +H 8.14623640 11.33821680 6.54844000 -1.76382311 -0.25680378 -0.43687262 +O 9.33227400 11.24225280 8.20822060 0.70027560 2.38380461 -0.52498749 +O 9.80748420 9.29637460 6.27983820 -0.94615364 -3.30320190 1.52044588 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=3.0 energy=-201.66533598 stress="-0.0020207081528773236 0.000655689707590071 -0.00032416115255799396 0.000655689707590071 -0.0012948429798982622 0.0002808279962138866 -0.00032416115255799396 0.0002808279962138866 -0.001830437295069036" free_energy=-201.66533598 pbc="T T T" +C 9.57274640 10.66490000 11.68967920 4.14834228 -5.71110330 -0.42374573 +C 9.23046260 9.21753360 11.64950960 -2.70893124 4.02495612 0.47021529 +C 11.96066640 9.78395000 11.63190640 -0.92586481 2.28540831 0.52143057 +C 10.97997840 10.85183560 11.65753320 -0.02483769 -2.28364017 0.07105017 +C 10.19564660 8.24120200 11.62918700 -7.80186592 -1.44540056 -0.00405793 +C 11.42535740 8.48142980 11.62675420 10.42606095 1.59538258 -0.16495577 +C 8.66347680 11.72479900 11.69516760 -0.74051261 1.90585792 0.25843687 +C 7.69978560 8.95246040 11.64928300 3.39782783 0.47622768 -2.67422227 +C 13.47950560 10.17637260 11.69944360 -3.21894395 -0.54450920 -4.03276299 +C 10.28231320 9.00107380 7.78779180 -3.42973009 4.58318367 -2.85960455 +C 10.90378940 10.41842700 7.83624800 -1.70661151 -2.99163428 0.05990930 +C 8.17907300 10.03629040 7.68651640 0.02967356 3.36902347 -2.31149623 +C 8.87906380 11.44675800 7.70635620 -0.34795214 -2.84874584 1.34639050 +H 11.33641400 11.83267120 11.65771340 0.73627327 1.88683891 0.00531959 +H 9.82889540 7.24559020 11.61202320 -0.36455091 -1.23407339 -0.03540807 +H 12.22831000 7.70447520 11.59797540 -0.74664828 0.02754870 0.06236383 +H 9.14374340 12.68125460 11.56800400 0.38008814 0.66760770 -0.05624906 +H 7.93818360 11.63825820 10.94107520 -1.36667281 -0.16293709 -1.41384365 +H 8.12157120 11.76519120 12.60542480 -0.86749377 0.14189096 1.35731687 +H 7.18684420 9.39729760 12.40692240 -1.45057212 1.48954663 2.43519984 +H 7.28904940 9.26721680 10.68743780 -0.15937935 0.30454876 -0.24465129 +H 7.57830000 7.93735500 11.66855000 -0.65523118 -3.02630649 0.26257863 +H 13.66063440 11.05114100 11.03927720 -0.11073563 -0.08709661 0.41861228 +H 13.81596240 10.34208360 12.63415560 1.15795801 0.62072781 3.45414420 +H 13.99866380 9.37237360 11.23071620 0.91271268 -0.93167962 -0.25345900 +H 10.77266040 8.34307400 8.33054400 2.30243227 -3.34926062 2.86260350 +H 10.20520220 8.71317320 6.73111780 0.08728486 -0.31790331 -0.25599448 +H 7.98748140 9.82422400 6.63022980 0.00504067 -0.34890144 -0.77863192 +H 7.22320240 10.10571900 8.12877580 -1.46194617 0.10456830 0.96789591 +H 11.03136780 10.67264640 8.81773320 0.41139157 0.76094973 3.31542059 +H 11.80984720 10.40009520 7.39110240 3.42381754 -0.17157574 -1.63293986 +H 8.30261300 12.13750640 7.21101680 -1.23440481 1.84575741 -1.81907348 +H 8.88075500 11.75722440 8.73433080 0.35704650 0.37014944 1.24504842 +O 10.16783220 11.34809160 7.19201500 -0.99636960 2.09480131 -2.07055459 +O 8.90294320 9.11090840 8.29319620 2.54330447 -3.10020773 1.91771453 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=3.0 energy=-202.58392971 stress="-0.0014035718102521947 0.00021119381322082017 0.00021521213424511857 0.00021119381322082017 -0.001670630456874034 -0.0005729090401666658 0.00021521213424511857 -0.0005729090401666658 -0.001572766377493255" free_energy=-202.58392971 pbc="T T T" +C 9.70827320 10.62818700 11.80696920 -4.43877826 -2.92411599 0.33595743 +C 9.11045340 9.27010220 11.87787120 4.50469891 0.55235897 -0.05370393 +C 11.93132460 9.85436760 11.66125500 2.60454183 -3.18515604 -0.09954306 +C 11.03530800 10.82256980 11.70034740 -0.98935711 3.52816989 -0.04222297 +C 10.11178700 8.22661980 11.83566780 0.14247629 4.01795561 -0.13279090 +C 11.49509640 8.53381300 11.73125280 -3.14676721 1.30894234 0.13764795 +C 8.69318340 11.70260480 11.83954700 0.85688306 0.71505650 -1.42193808 +C 7.68218800 8.98379540 12.02328180 1.47184522 -1.50961685 -4.09228977 +C 13.38621680 10.12836720 11.56945720 0.74710251 0.32857228 0.09215478 +C 9.34950400 11.52040580 7.06874280 -1.09433145 1.69413675 1.51723275 +C 10.51270780 10.78440480 6.71572700 2.36327902 -1.42072883 1.33585801 +C 8.55354320 9.73428580 8.36444040 -0.23154091 -1.85902821 -4.62479243 +C 9.79706880 8.92785360 7.97174800 -0.53946901 3.62875370 0.91675310 +H 11.33475760 11.87025740 11.64506720 0.31367889 0.16285960 -0.04340044 +H 9.78700980 7.25756900 11.88467000 -0.71796170 -2.76281732 0.13210197 +H 12.14444260 7.74599660 11.70475320 1.99323507 -2.08076061 -0.10059500 +H 9.14139080 12.66605880 11.77227400 0.74506532 1.20294367 -0.11468739 +H 7.96802220 11.70713140 11.03123320 -0.24482378 -0.43225441 -0.66010141 +H 8.10218160 11.76457440 12.69066560 -1.18258620 -0.32457090 2.17978796 +H 7.29334160 9.36180500 12.84809960 -2.00566879 1.91636407 4.07494990 +H 7.14223280 9.38277140 11.16019760 -0.36374943 0.21102603 -0.17214108 +H 7.53382400 7.91609260 12.00140380 -0.20843251 -0.71664052 0.11085945 +H 13.60539020 11.00935920 10.96938580 -0.03720770 0.36633977 -0.28786282 +H 13.84176820 10.33099480 12.54595020 -0.05481342 0.03093149 0.33127665 +H 13.97242580 9.31495040 11.14572180 -0.02046275 -0.40543371 -0.19095792 +H 9.02347120 12.18176000 6.30308320 -0.12519811 0.95478009 -1.12501629 +H 9.51208540 12.13039740 7.97015200 0.35889455 0.33769806 0.30207692 +H 8.70913240 10.20911600 9.22378760 0.76152215 2.28946099 3.92601163 +H 7.69588400 9.06775640 8.46217140 -0.37568782 -0.03721817 -0.14405110 +H 10.39104920 10.26705260 5.82474180 -0.51568503 -1.29542459 -2.26950741 +H 11.38102240 11.38163560 6.59257640 1.06355652 1.00004550 -0.05407082 +H 10.08025800 8.34957520 8.76296260 0.88207001 -1.90020459 2.43652359 +H 9.61895180 8.35198820 7.15373580 -0.70986428 -1.95248561 -2.87982330 +O 10.89067440 9.80875660 7.73040540 0.05408999 0.55979460 -0.19796134 +O 8.26412240 10.70614480 7.30209540 -1.86055385 -1.99973357 0.87826539 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=3.0 energy=-202.36167913 stress="-0.0015135901051839891 0.00022371712041399427 0.00040232305329617255 0.00022371712041399427 -0.0023308332499168125 -0.00043142030099956383 0.00040232305329617255 -0.00043142030099956383 -0.0018841297649772823" free_energy=-202.36167913 pbc="T T T" +C 9.66713660 10.59824180 11.89823840 -0.31351428 0.81200641 0.07549915 +C 9.25131960 9.29188700 11.88070780 -2.24512767 -1.66526074 0.17819019 +C 11.96168940 9.88589880 11.89144240 3.08463388 -2.53813908 -0.09188960 +C 11.01351720 10.84295700 11.91811020 0.14692186 1.42744083 -0.03054082 +C 10.15926540 8.25142900 11.88081220 2.88416866 1.34484838 0.10790664 +C 11.57646640 8.54038920 11.88924880 -3.82843800 1.56648818 -0.07003833 +C 8.70348120 11.73515680 11.84096540 0.11367617 -2.58482580 0.52870955 +C 7.73986780 8.95425700 11.83041140 5.98125442 -3.50706857 -3.61133887 +C 13.49515560 10.17583640 11.86165040 -3.16840107 -1.12545631 -0.44382488 +C 10.08574020 11.49456100 7.35515400 0.03066777 -1.30430556 -1.92633261 +C 10.44157400 10.45734680 8.36608020 1.16584788 -0.00525829 -1.69367526 +C 8.42884580 10.04630060 6.49039160 0.17218662 -0.88127390 3.41840688 +C 8.86792340 9.00763040 7.53207480 -2.16885231 1.16570216 0.35325124 +H 11.37829360 11.84578200 11.92227980 0.08348062 1.12714154 0.00611721 +H 9.87158400 7.23677220 11.85609800 -0.60936560 -1.23479875 -0.01019033 +H 12.22679040 7.74375240 11.86271180 1.79430758 -1.72998044 -0.05090016 +H 9.17030760 12.63355700 11.88912600 1.60730078 2.99799659 0.14867752 +H 8.14756800 11.67998640 10.96207420 -1.17486635 -0.03855251 -1.97282343 +H 7.99978220 11.67583620 12.62633440 -1.05586035 -0.04047546 1.27763059 +H 7.24513560 9.35694280 12.52372000 -4.08409664 3.34711458 5.81535215 +H 7.39221900 9.25809260 10.91673840 -1.17471916 1.09003220 -2.65842350 +H 7.60641660 7.88341920 11.83207680 -0.04740982 -0.67385152 0.25452039 +H 13.69460980 11.01553100 11.29484580 0.54171665 2.04198245 -1.45685681 +H 13.83158600 10.34392840 12.81552400 0.92214418 0.59958988 2.78638473 +H 14.04740860 9.35253940 11.49729740 0.59232248 -1.19963649 -0.72129855 +H 10.91634680 12.11461720 6.99825620 0.24455875 -0.32716036 -0.17391600 +H 9.37633700 12.15228000 7.73576380 -1.77994984 1.51857937 1.02302813 +H 7.64755060 10.63869100 6.90159660 -1.55647978 0.65011310 0.71956007 +H 8.11616340 9.60336840 5.63290100 -1.20225881 -1.63516976 -2.88168578 +H 11.28745740 9.88238380 7.95958180 0.20938322 -0.44713876 -0.12876692 +H 10.81365620 10.92987820 9.21947600 0.48212402 0.78961202 1.95021877 +H 8.01240260 8.42439320 7.86743700 -0.30986012 -0.31027854 0.10079278 +H 9.58270000 8.37578700 7.11905440 1.75263509 -1.50277218 -0.97193256 +O 9.37468360 9.64305680 8.68536100 -0.80934373 -0.39721113 0.86316232 +O 9.45677480 10.84304240 6.17697680 3.71921290 2.66996644 -0.71297391 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=3.0 energy=-201.02046897 stress="-0.0024204193405741154 -2.8972498660492252e-05 -0.0005382711673631731 -2.8972498660492252e-05 -0.0021067274270389854 7.546669226743969e-05 -0.0005382711673631731 7.546669226743969e-05 -0.0012463623635969113" free_energy=-201.02046897 pbc="T T T" +C 9.69305340 10.49104860 11.88729820 -1.35078591 -0.96561032 -0.31713534 +C 9.26898960 9.10094360 12.00931980 -6.46121115 7.10766286 -0.28247996 +C 12.03002940 9.67490420 11.85650400 -2.71501852 -1.03364911 0.08679931 +C 11.03807720 10.70789900 11.81963400 1.29499315 -0.51968980 0.03900959 +C 10.10076760 8.15439020 12.04876460 5.22196185 -5.06997483 0.23336048 +C 11.48730780 8.35776060 11.97541500 0.32005343 3.05056075 -0.23134125 +C 8.65760280 11.63526740 11.73152540 6.89236738 -0.22824218 7.41886130 +C 7.74022380 8.87914080 12.05691500 2.16899221 0.48918555 1.41639609 +C 13.47072780 9.98816920 11.78488800 -0.46189787 -2.62034475 -0.16958458 +C 9.99704860 9.16629520 7.14774880 -1.14598171 2.49857906 -0.39212846 +C 9.58937380 9.64348220 8.53055840 9.68717900 1.79956423 -3.92183775 +C 9.27771360 11.23818240 6.13050960 5.55656194 -2.39797658 6.01638508 +C 9.00121940 11.71177300 7.56395500 1.91410597 -0.34008358 -0.24289632 +H 11.39480240 11.70660760 11.71335260 0.30252184 1.05682169 -0.15434007 +H 9.78365660 7.13482700 12.13058720 -0.36540627 -0.81619886 0.07876119 +H 12.16209060 7.57132760 12.00818960 1.23164873 -1.82379653 0.05380125 +H 9.23145980 12.55620380 11.74063760 0.12836180 0.50568398 -0.30557448 +H 8.13743080 11.56287640 10.97115520 -5.20082272 -0.79520482 -7.59435827 +H 8.07587340 11.67911660 12.62303740 -0.96554320 -0.04912859 0.88170070 +H 7.24789940 9.36367280 12.89283760 0.02027399 0.35756701 0.55406854 +H 7.24293640 9.21413700 11.21439760 -0.96188175 0.94352653 -2.19784001 +H 7.53784560 7.86075940 12.13996140 -0.40053254 -2.16844062 0.20960175 +H 13.68312540 10.79562100 11.17267520 0.46592345 1.82314842 -1.45945188 +H 13.83167220 10.18561220 12.74665140 0.78555879 0.55870500 1.88222629 +H 14.02661800 9.09627300 11.44571680 0.04647809 0.17589012 -0.13992413 +H 9.81915500 8.16314280 7.04514360 -0.73715697 -2.90595718 -0.53735024 +H 11.03007680 9.33045120 6.89640280 1.01378142 0.43418222 0.21471793 +H 10.35065700 11.47624120 5.94102440 -0.15835490 0.41794333 -0.35480172 +H 8.68750380 11.60684360 5.47014860 -4.08954174 2.50569300 -4.53110035 +H 8.73040820 9.41985840 8.74828900 -9.70376738 -2.66991603 2.44746946 +H 10.31323380 9.28515480 9.20750600 0.79016358 -1.07784771 1.35167282 +H 9.17080740 12.77161780 7.65900860 0.40336866 0.66574210 0.30051653 +H 8.00533260 11.52584400 7.78562980 -2.50768949 -0.47178382 0.58927145 +O 9.82050120 11.00107400 8.56683320 -0.52248378 3.41106463 -0.70664550 +O 9.18701500 9.83999580 6.12742900 -0.49621940 -1.84767517 -0.23582946 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=3.0 energy=-201.22487435 stress="-0.0012805705084970866 -0.0004192922873038593 0.0002748193265859444 -0.0004192922873038593 -0.0019202518998584553 -0.00016135648008077586 0.0002748193265859444 -0.00016135648008077586 -0.00231292773960817" free_energy=-201.22487435 pbc="T T T" +C 9.65238200 10.62569840 11.82622340 -1.40776776 -0.32653664 -0.20548799 +C 9.24233560 9.32280180 11.81223200 -1.64686894 -4.20284622 0.13603662 +C 12.09671060 9.84985120 11.82967500 -7.33263089 -1.15700133 0.43364797 +C 10.96247140 10.84446640 11.84035200 6.96423999 0.22303578 0.07501358 +C 10.15207960 8.19092200 11.82315560 1.44318457 8.93231459 0.01819106 +C 11.50049140 8.50001360 11.82773480 1.67162444 2.64565701 -0.02438729 +C 8.68126980 11.74063460 11.73494600 0.82717030 -1.99507033 0.26499149 +C 7.73171760 8.96044000 11.74980420 4.14677300 -0.34300272 -0.15856445 +C 13.50373780 10.16627400 11.88720960 -2.56234060 0.31497106 -7.39903463 +C 8.95063060 11.45799140 7.04635760 2.49833889 -1.95948850 -0.99601896 +C 10.25223580 11.33725440 7.88304060 -1.20077135 0.81248959 -2.75568875 +C 8.75262360 9.11644000 7.23999100 0.42637722 1.50828577 0.29210578 +C 10.03045480 9.03900780 8.01909360 -3.62281812 1.75426681 2.81299733 +H 11.37916300 11.86592860 11.83504660 -0.46472615 0.14055447 -0.01599382 +H 9.85797280 7.28063540 11.81407980 -2.23679350 -6.18848488 -0.04991950 +H 12.21171360 7.73334860 11.81889520 1.15940159 -1.65555736 -0.00109027 +H 9.16453460 12.63065300 11.79087660 1.63432953 3.01563722 0.06633210 +H 8.14051480 11.70414520 10.85289200 -1.28701575 -0.13119040 -2.13558258 +H 8.01262180 11.71449260 12.52328380 -1.76423556 -0.12812535 1.89421888 +H 7.20523280 9.39598540 12.48989340 -1.92558987 1.60192644 2.89757921 +H 7.35519820 9.30235200 10.87069740 -1.34352120 1.20526999 -3.02766139 +H 7.57971980 7.92753800 11.76651960 -0.15686035 -1.97891381 0.17847560 +H 13.67880220 11.02623880 11.20573260 0.16773634 0.06048556 0.43035878 +H 13.83737940 10.33267220 12.75101340 2.84956203 1.51216822 7.28189263 +H 14.01254700 9.37718780 11.42608300 1.28341243 -1.56033304 -0.61421223 +H 9.03602860 12.21056020 6.29424040 0.07237695 0.79058754 -0.74322330 +H 8.13896560 11.64558100 7.66522080 -2.00839437 0.35541668 1.48524387 +H 7.87839520 9.21967480 7.85810660 -0.66318806 0.04005869 1.01892294 +H 8.60481940 8.28179100 6.65257180 -0.24046542 -2.32731156 -1.44550429 +H 11.09848420 11.29244080 7.20175180 0.60131883 -0.18890936 -0.62850790 +H 10.36699820 12.21746920 8.42072840 0.28167671 2.02902494 1.48967851 +H 9.93005040 8.29924640 8.78669000 0.11457740 -0.71836129 0.73258249 +H 10.81373120 8.85109540 7.43271920 3.58541346 -0.72828750 -2.63861509 +O 10.20575060 10.29952920 8.73308040 0.14566983 -2.61570573 1.53217620 +O 8.76687320 10.19644680 6.32521240 -0.00919563 1.26297564 -0.20095258 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=3.0 energy=-201.90847269 stress="-0.0012356724123283374 0.000534215522114302 4.672635278039379e-05 0.000534215522114302 -0.0016814619967771285 -9.488879567103468e-05 4.672635278039379e-05 -9.488879567103468e-05 -0.0014303876240908384" free_energy=-201.90847269 pbc="T T T" +C 9.62728620 10.53255200 11.64283920 4.10571828 1.81348728 -0.10056445 +C 9.22163620 9.23797160 11.65861100 0.70771637 -1.72459366 0.06522222 +C 12.02006880 9.82955200 11.63843700 -5.19611141 -1.60026084 0.08802304 +C 11.03649780 10.86055460 11.62960460 -1.12623789 -4.18480226 0.17939619 +C 10.13730480 8.16962460 11.66944700 3.61554648 4.58033419 0.00867287 +C 11.55911340 8.45897920 11.66300700 -6.67164977 6.48025687 -0.01918044 +C 8.74726320 11.66616620 11.57693800 -2.28692021 1.89933736 0.16174426 +C 7.81548460 8.95518900 11.62552040 -2.95695129 -1.14526368 -0.39246920 +C 13.37398860 10.12273900 11.63770940 3.66222829 -0.36874557 -0.86952995 +C 8.20037880 10.66856600 7.58465960 2.63900942 0.78839638 0.08741313 +C 9.36356340 11.71929960 7.66492320 2.04013737 -8.25748114 -2.88357931 +C 9.61195780 8.86896400 7.96564920 2.30225840 0.14622663 -3.54618826 +C 10.84494060 9.80294420 7.97854280 -3.64811267 -0.08540739 -1.09437621 +H 11.35801760 11.83902480 11.58885480 0.55039874 2.33620649 -0.11789155 +H 9.82173780 7.21676180 11.68165300 -1.22200851 -3.52794293 0.02682707 +H 12.17683280 7.74379260 11.65855800 4.99988198 -5.62998547 -0.02448506 +H 9.18970620 12.66667700 11.50244700 0.63290958 -0.16859241 -0.00624499 +H 8.03777160 11.65490340 10.74162880 -0.13448983 -0.33562536 -0.40083076 +H 8.06374260 11.77373480 12.43768220 -0.00098480 -0.28725897 0.24743143 +H 7.21141360 9.39737100 12.41795540 0.05540340 0.39664408 0.53579179 +H 7.27257960 9.29428780 10.71937480 0.34656462 0.12743289 -0.13964172 +H 7.55933860 7.88226800 11.68407380 0.31160971 -0.01740024 -0.01545992 +H 13.64908860 10.97559600 11.08389360 0.13315678 1.53993964 -1.09129001 +H 13.80065640 10.32492220 12.57415820 0.52591904 0.27127873 2.08339543 +H 14.02673900 9.34313580 11.23518000 -0.04181144 -0.48136351 -0.15770524 +H 7.46374680 11.04776880 6.97600460 -1.98115131 0.74226929 -1.92795667 +H 7.79879040 10.60296440 8.54174720 -0.94783357 -0.40241652 2.36188256 +H 9.26897740 8.69927740 8.90749220 -1.17551044 -0.49546180 3.18223709 +H 9.89594700 7.92789640 7.47355380 0.03297738 -0.24423269 0.21687459 +H 9.72292080 11.82393120 6.63954900 0.16981492 0.47073941 -0.47493713 +H 9.11373960 12.56045960 8.06770620 -1.35668426 5.21889544 2.88345832 +H 11.54373700 9.45570700 8.62826440 2.35791737 -1.09634460 2.21724043 +H 11.24838580 9.88878600 7.00843860 0.74981082 -0.18068587 -1.85710969 +O 10.45912240 11.05733160 8.41162540 -0.79020095 2.95453189 1.11300921 +O 8.60834360 9.39715920 7.11773960 -0.40232060 0.46788835 -0.33917905 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=3.0 energy=-203.8628512 stress="-0.0011449397876521555 3.485254326836824e-05 0.0004883824541200046 3.485254326836824e-05 -0.001848558493208541 -0.0004088635556752221 0.0004883824541200046 -0.0004088635556752221 -0.0025440471275662243" free_energy=-203.8628512 pbc="T T T" +C 9.35262000 10.84032260 11.37893780 1.93338728 -2.72034169 0.02229521 +C 8.91202620 9.47415780 11.40094240 -1.23514186 2.15231347 0.29597026 +C 11.70527800 10.00849220 11.73399140 -1.89500385 -2.14388091 -0.12547565 +C 10.80023560 10.99169280 11.55518700 -3.09665680 3.14699587 -0.51685317 +C 9.84571200 8.44664560 11.58592180 -3.20290624 0.42393678 -0.45863253 +C 11.12527900 8.68514140 11.73349600 5.33663299 1.05832883 0.56169299 +C 8.39960560 11.96195700 11.13944700 2.83503457 0.00504908 4.09080846 +C 7.39039860 9.21822360 11.30105240 6.01067034 -2.02690360 -4.51212514 +C 13.11189860 10.28742900 11.91727820 -0.17918829 -0.89114381 -0.79833517 +C 9.77497260 10.36250860 7.49756980 2.16647654 -1.44630495 -2.13709234 +C 8.90559900 9.22798380 7.10079100 -2.87578563 0.25171645 0.75662468 +C 11.14914800 9.84850400 7.99715020 -1.88983691 2.02073553 -0.51183059 +C 7.58047840 9.65996680 6.38673620 0.01814650 -2.01804644 4.44403635 +H 11.10371500 12.06256820 11.55915120 0.23061449 -0.42973715 -0.00820471 +H 9.48371000 7.45584900 11.59602200 -0.47112860 -1.37438777 0.04443952 +H 11.86522180 7.88205260 11.86791640 -0.32275410 -0.14818948 -0.03093028 +H 8.94686780 12.88505280 11.18337300 0.32600259 0.86963701 -0.20008000 +H 7.90092700 11.87967000 10.28933380 -2.37474751 -0.39690599 -4.10872691 +H 7.70298800 11.99931240 11.96367040 -0.68205549 0.05227849 0.46471835 +H 6.87029660 9.65999880 11.95881880 -3.93505910 3.45172480 5.19900943 +H 7.09106800 9.50771280 10.32963820 -0.66167713 0.71230152 -1.41151466 +H 7.25727720 8.19557620 11.30064540 -0.59881528 -2.59262685 0.36259533 +H 13.37131420 11.26008600 11.68262600 0.40164717 2.42608768 -0.60602792 +H 13.42266600 10.12841600 12.88753480 0.72139650 -0.49836068 2.63099978 +H 13.72175220 9.67245200 11.31260900 0.87104205 -1.05089793 -0.96652574 +H 9.97192220 10.97130580 6.60233240 0.01029609 0.31301390 0.01943892 +H 9.31831780 10.95530520 8.21052420 -0.99960863 1.45467181 1.82170031 +H 8.63210120 8.61627600 7.98027360 -0.03956928 0.13502105 0.16307399 +H 9.35151520 8.53573420 6.46816660 1.48302613 -1.34025066 -1.49394380 +H 10.99136340 9.19976240 8.78228040 -0.49515116 -2.00807904 2.07883785 +H 11.68067000 9.34703140 7.24858340 0.79908365 -0.95467981 -1.58609744 +H 7.03455640 10.32426780 7.05052540 -0.30329970 0.44128694 0.23052206 +H 7.76231040 10.13199940 5.53456680 0.89290489 2.21772634 -4.01808188 +H 6.91903720 8.82109300 6.20556520 -0.19163957 -0.53281699 -0.15365513 +H 11.68834440 11.19310540 9.22061980 -1.59712362 1.62846571 4.68821127 +O 11.94580640 10.89266900 8.41981460 3.01078698 -0.18773753 -4.23084171 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=3.0 energy=-203.63089529 stress="-0.0011964072656626798 0.0003829105430921041 0.000294515794247695 0.0003829105430921041 -0.0024443076993874457 3.486967621091878e-05 0.000294515794247695 3.486967621091878e-05 -0.0021588573101715305" free_energy=-203.63089529 pbc="T T T" +C 9.32860840 10.80605560 11.63212780 2.18236256 2.20386981 -0.19973436 +C 8.88470320 9.46203560 11.63984840 -2.48643548 3.60261059 -0.34039586 +C 11.62222460 9.95429860 11.86515720 1.36276279 4.38728416 -0.01490895 +C 10.75126740 11.14133480 11.75123920 -3.76158207 -8.31115634 -0.00949781 +C 9.75062940 8.49002540 11.74928500 4.09777769 -3.64630206 0.45688839 +C 11.17080080 8.67313960 11.85834360 -3.92799399 2.59196623 -0.36320986 +C 8.35511440 11.97862960 11.43946100 4.39252218 -1.60388023 3.01556441 +C 7.42275840 9.21631660 11.49607660 0.02136325 -0.82401957 -0.05492555 +C 13.12765780 10.32029980 12.00006740 -2.77292440 -1.80493340 -0.56130706 +C 10.11139540 10.30699320 6.94181700 -1.79045897 -2.22097337 -0.58148391 +C 8.79565780 9.53266200 6.60944480 1.42246249 1.29727169 0.24278592 +C 10.69525860 9.90662720 8.20803640 0.44096187 0.52367301 2.23039308 +C 8.16811380 9.84563040 5.29124240 2.06845693 1.58863348 2.19612649 +H 11.07017200 12.07675880 11.74293300 1.60244262 4.21375649 -0.03604055 +H 9.43831640 7.45266480 11.74605220 -0.38295654 -0.34173375 -0.01484788 +H 11.81463140 7.90532700 11.93371880 2.18714728 -2.91671229 0.24564522 +H 8.88329360 12.88620260 11.50166860 0.89705372 1.44246430 -0.08564176 +H 7.86806680 11.93062580 10.59877120 -2.86202689 -0.35070240 -5.01075859 +H 7.69437240 11.98695040 12.21611300 -2.28237252 -0.01102019 2.36468438 +H 6.82283180 9.67415780 12.25447620 -0.40046371 0.57274246 0.91296839 +H 7.00458100 9.56726700 10.57019880 -0.11294367 0.39410209 -0.91522299 +H 7.19473840 8.15526380 11.53833360 0.00052648 -0.50246546 0.02565409 +H 13.35645940 11.29171700 11.73719080 0.32634397 2.36754011 -0.69452957 +H 13.42777020 10.15534200 12.97466000 0.75255891 -0.27815447 2.50398683 +H 13.68728880 9.65919800 11.41402340 1.20170202 -1.17153721 -1.22770994 +H 10.79933100 10.08732900 6.19367720 1.57651428 -0.27171990 -1.84024764 +H 9.94313180 11.31962140 6.93935720 -0.54593720 2.86435150 -0.05183203 +H 8.13840840 9.74109840 7.39732900 -1.50353134 0.53046315 1.48750879 +H 8.98548900 8.50862660 6.72322440 0.46911621 -2.03572563 -0.05234826 +H 10.01647760 10.01331840 9.03775560 -1.00448053 0.22043078 0.57779588 +H 10.98616900 8.89935680 8.26022200 0.31954046 -2.15067476 -0.40866398 +H 8.02358320 10.88697700 5.22338100 -0.48682330 1.71461277 -0.16255138 +H 8.82695120 9.61356680 4.54963700 1.95835419 -0.87355800 -2.54035058 +H 7.30128500 9.37151560 5.14325740 -3.62643514 -1.99626995 -0.57925985 +H 12.04822100 10.65316720 9.44067140 0.08107047 -0.25628550 2.04461950 +O 11.84901220 10.66701820 8.52742520 0.58632536 1.05205184 -2.55915305 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=3.0 energy=-203.50027162 stress="-0.002429118013254185 -0.000807808080081554 0.00018761821642978752 -0.000807808080081554 -0.0011075961270199557 -0.00023924748683987288 0.00018761821642978752 -0.00023924748683987288 -0.0021397272844289905" free_energy=-203.50027162 pbc="T T T" +C 9.42891100 10.81296840 11.41519080 -7.47258788 -1.46962711 0.09044003 +C 8.76785220 9.47765520 11.54589460 7.99552986 0.94180693 0.47197925 +C 11.71842700 10.01966900 11.66446500 -3.20902581 -0.17829233 -0.40798450 +C 10.72889940 11.02556700 11.46249900 3.49544396 -0.66596377 0.34489739 +C 9.83227900 8.46839720 11.76136420 -4.33265418 1.22246623 -0.46747908 +C 11.16512820 8.75128160 11.81000060 1.14585167 -0.33169687 0.15898970 +C 8.33717420 11.95987860 11.23161200 8.23027961 -1.14645067 -5.83773045 +C 7.39211820 9.20119560 11.47293300 0.20723601 -1.81212381 -0.16590030 +C 13.13828560 10.25690580 11.67378100 -0.43835240 0.76168665 -0.24763630 +C 9.97443980 10.12792240 7.79749980 -1.46983855 -1.66015121 -2.72836325 +C 9.33208580 10.80303540 6.54900340 2.13041030 0.71263710 2.11917487 +C 10.51747120 8.71263440 7.49451520 1.92834812 3.30329820 0.57495291 +C 8.70271900 12.13095280 6.85855480 -1.25300030 -2.89600038 0.39922470 +H 11.07522300 12.01094200 11.33706640 0.51820111 1.58629794 -0.17750134 +H 9.41672400 7.46718220 11.88209300 0.46162616 -0.39575133 0.06129390 +H 11.81480980 7.90603900 11.96186600 0.54370090 -0.44745608 0.09376234 +H 8.91082540 12.87563000 11.13348580 -0.01491578 0.68746039 0.16555452 +H 7.86947520 11.83573000 10.27921520 -0.62341135 -0.27443734 -0.96767599 +H 7.69790180 12.01630380 11.90565720 -5.80329876 0.35593630 6.46511958 +H 6.85645860 9.66753260 12.19810800 -1.83379692 1.66937015 2.58802507 +H 6.97783760 9.50902580 10.58661200 -1.19825549 0.90728659 -2.68527590 +H 7.18926740 8.15941360 11.56752100 -0.16154836 -1.24015112 0.09680625 +H 13.34570860 11.24036380 11.35066640 0.44176117 1.45753156 -0.56608874 +H 13.50621680 10.18224040 12.64418220 0.98558023 -0.27846768 2.11853691 +H 13.65106240 9.58536300 11.06104260 1.05242490 -1.34905535 -1.17217222 +H 10.71394380 10.72585860 8.18599560 2.12358912 1.53450780 1.02872172 +H 9.22055900 10.02268500 8.52715500 -1.20365895 -0.09312605 1.35183832 +H 8.67278180 10.14603420 6.12601480 -2.23070499 -1.88476848 -1.17966893 +H 10.10969840 10.90633380 5.82112300 0.87175742 0.31585139 -0.80872028 +H 9.78001500 8.07581880 7.21899400 -2.87153097 -2.17808150 -1.06483365 +H 11.23037020 8.78371800 6.67911440 0.29680845 0.01526309 -0.60874400 +H 7.86083600 11.99616540 7.52174340 -0.53585468 -0.03769337 0.56786388 +H 9.35518380 12.77000040 7.28978780 2.37606913 2.27993148 1.61257098 +H 8.33445960 12.56356920 6.00653880 -1.06307797 1.33480880 -2.49389344 +H 10.81465080 8.32490640 9.38395900 -0.84808202 0.25843463 1.34070274 +O 11.24884940 8.19694420 8.55369420 1.75897722 -1.00528082 -0.07078668 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=3.0 energy=-203.09744376 stress="-0.002000464648148235 -0.00048358145409282965 -1.8382617507733891e-06 -0.00048358145409282965 -0.0008240158811834286 0.0001740136801277184 -1.8382617507733891e-06 0.0001740136801277184 -0.0021763550938965243" free_energy=-203.09744376 pbc="T T T" +C 9.33421680 10.82777840 11.35623240 -0.21471397 -2.52846404 -0.16085915 +C 8.77560220 9.46272140 11.41167820 5.93415222 0.88824616 0.12972633 +C 11.67966220 9.99711640 11.47752780 -0.10183644 -2.49710293 0.36288609 +C 10.75472500 11.00540940 11.38853020 -2.54634875 -0.64557045 -0.02895924 +C 9.78045240 8.38595660 11.53256160 2.09905672 6.83356945 -0.46021886 +C 11.21188940 8.62884720 11.55692360 -4.35301598 4.12285198 -0.34945574 +C 8.36100280 11.96779840 11.21748620 2.62415124 -0.09694274 3.27590907 +C 7.37480240 9.20515740 11.34457600 1.46495680 -3.53497331 1.81434997 +C 13.15365980 10.27236360 11.53736820 -1.64710521 0.11504692 -1.80231006 +C 9.83205840 9.69763020 7.71369000 -0.43361170 1.60956850 -2.22319255 +C 11.32780100 9.72917800 7.58119660 0.01623567 -1.91683542 3.28825360 +C 9.11383700 11.08585660 7.63059900 4.24385170 -1.59415753 -0.92355232 +C 12.01178920 8.32626640 7.81485600 -11.54809953 1.14236930 0.50928461 +H 11.06976420 12.00174560 11.32689440 0.73291397 1.69429169 -0.09575356 +H 9.44800220 7.46955120 11.57613460 -1.79194754 -5.16497886 0.24425951 +H 11.85729820 7.85599120 11.62883160 2.19574819 -2.62214124 0.23867478 +H 8.91453960 12.89470140 11.26124060 0.21129421 0.67972953 -0.16014490 +H 7.81400180 11.93561340 10.37263380 -2.07029797 -0.14970536 -3.18016067 +H 7.69938780 11.98368360 12.08282060 -0.43595303 -0.03006593 0.24202701 +H 6.91230340 9.60720180 12.16139840 -1.68485866 1.33553566 2.46772361 +H 6.94258760 9.55515820 10.52832120 -2.20845391 1.74619711 -4.05772948 +H 7.20591060 8.12335540 11.40191020 -0.21069182 -0.15818267 -0.12632573 +H 13.36353700 11.23072840 11.11416880 0.28224903 1.02833761 -0.32087604 +H 13.51486600 10.24203120 12.49979920 0.95668877 -0.08032263 2.59725055 +H 13.67607740 9.55584100 10.95104480 0.72189760 -0.92121173 -0.63621219 +H 9.38112820 9.08980220 6.94873000 -0.28291689 -0.59957725 -0.87675386 +H 9.50158700 9.28249080 8.59216120 -0.47919268 -1.28669637 2.76122822 +H 11.67744140 10.35557620 8.39735740 0.40680337 0.60932187 0.22893327 +H 11.62719820 10.13384740 6.69130700 0.87011020 1.19842897 -2.65309808 +H 9.55412520 11.68659760 8.36685720 0.93924647 1.37016292 1.74765447 +H 9.38578820 11.53667820 6.70154500 0.30995704 0.55009759 -1.18153916 +H 11.66074580 7.92120380 8.75853260 0.09082448 0.00268361 0.61712885 +H 11.56565300 7.67086260 7.09564700 -0.10455053 -0.82533486 -0.90204747 +H 12.91563040 8.32494680 7.75353560 10.80800246 0.14782938 -0.72089693 +H 7.50203040 10.50588560 8.38108420 -0.78811615 -1.32791302 1.69137610 +O 7.80255660 11.06105280 7.69524940 -4.00642939 0.90590811 -1.35658005 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=3.0 energy=-204.05088037 stress="-0.001024652606140438 -0.00042066542555306276 -0.00020060204089079666 -0.00042066542555306276 -0.0021087958069897213 0.00010539834860134292 -0.00020060204089079666 0.00010539834860134292 -0.0017658448096610749" free_energy=-204.05088037 pbc="T T T" +C 9.28130380 10.87413580 11.79735000 1.31058487 -3.65440696 -1.16276824 +C 8.84245060 9.50958260 11.48726520 -0.13016853 1.45135571 -0.05729171 +C 11.72798860 10.05123180 11.51568780 -4.68465266 0.98575927 0.23185830 +C 10.65074960 11.03364580 11.78755020 2.42988835 0.04414323 -0.01807369 +C 9.77846820 8.52444680 11.21043900 1.85697987 3.91564509 0.96378660 +C 11.18346120 8.83033940 11.23168620 -0.59331172 -2.10617190 -0.41308705 +C 8.32385180 11.93229180 12.04438180 4.06580859 1.14973207 1.64604641 +C 7.35871740 9.24932280 11.41906100 2.66376605 -1.02165598 0.78179878 +C 13.14103100 10.35756420 11.53057280 -0.71369273 -3.79706085 1.58049514 +C 9.67359460 9.81785440 7.44725260 -2.59235314 0.94091432 0.70681765 +C 9.90133220 11.14512240 7.99179320 -0.71260680 3.13538921 0.99277449 +C 10.83349780 9.05734500 7.24965860 3.43503274 -2.75846694 0.98457304 +C 8.65821420 12.08020780 8.24532320 0.70906716 -3.27567521 0.64398634 +H 11.05546240 12.01070860 11.99599200 -0.00133838 0.85230177 0.17382676 +H 9.46260960 7.58861100 10.98830200 -0.88922361 -3.07437108 -0.77408589 +H 11.83693760 7.97974580 10.99571740 0.11616950 0.06611657 -0.02047305 +H 8.88787320 12.85990260 12.20646420 -0.13518299 0.29920296 -0.19092076 +H 7.65862840 12.04859420 11.32054900 -3.17323013 0.58657715 -3.39950603 +H 7.86137140 11.75228960 12.93916780 -1.74561776 -0.51031270 2.58698151 +H 6.93670960 9.46231460 12.34586040 -1.08871471 0.67608583 1.96904606 +H 6.87104860 9.78361540 10.69169700 -1.27909527 1.51537928 -2.06075993 +H 7.21024820 8.21596200 11.28023080 -0.40840682 -1.62120630 -0.49171845 +H 13.33929900 11.24771220 11.17775140 1.15671977 4.95445718 -1.97446016 +H 13.49731120 10.30054200 12.53246840 0.59149512 0.05098816 1.26944473 +H 13.67822260 9.61661520 10.98395220 0.65918091 -0.74011742 -0.67792861 +H 9.00093880 9.32006380 8.10050500 -0.89009863 -0.96956926 0.98655170 +H 9.12430720 9.92529360 6.55620740 -0.92592050 0.09279374 -1.87189248 +H 10.54654080 11.72356340 7.37461120 0.93519809 0.59864103 -1.12945040 +H 10.43405080 11.13325040 8.91219480 0.63015623 -0.44829201 1.29361528 +H 11.54737120 9.51234680 6.61299520 0.99556460 1.12662102 -1.05659623 +H 11.40977500 8.87297020 8.19463440 -0.43023907 0.32519459 -0.17134675 +H 8.14627780 12.21617480 7.35206200 -1.17110318 0.43386348 -2.03272354 +H 7.97273820 11.53434220 8.90712880 -0.16127055 0.10090846 0.21624740 +H 8.87043440 13.01533320 8.66466540 0.71058155 1.52775970 0.79541422 +H 10.17619740 7.76767080 5.91312980 0.10646861 -0.00257242 0.19942265 +O 10.64805100 7.73189940 6.77050280 -0.64643486 -0.84995081 -0.51960407 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=3.0 energy=-202.86610669 stress="-0.0029173231024093595 6.565296149901229e-05 0.000573204656763395 6.565296149901229e-05 -0.00159754946288129 -0.0008100902754104151 0.000573204656763395 -0.0008100902754104151 -0.0024934177032275417" free_energy=-202.86610669 pbc="T T T" +C 9.30744020 10.88918340 11.40983360 1.13591067 -4.61949763 1.21356203 +C 8.94199240 9.46487660 11.71844780 -2.47464796 4.53833411 -1.09875842 +C 11.66266280 10.02698740 11.66258960 -3.05899872 -0.07392891 -0.11540343 +C 10.66386180 11.05134920 11.40264620 1.82504376 -1.54370064 0.41741182 +C 9.89873180 8.53810980 11.95663980 -3.03095271 -2.44965934 0.45284766 +C 11.22377860 8.72233340 11.94877180 -2.58855437 7.19689019 -1.66239695 +C 8.37143080 11.95672380 11.15997340 2.03119105 -1.63021295 -2.20649803 +C 7.41665840 9.23899880 11.71336200 3.10647439 -0.77186668 -1.79108440 +C 13.05726540 10.31421800 11.64761280 2.34936661 2.33275733 0.01275369 +C 10.26168000 9.87814880 7.56796680 -2.26543526 -0.01465591 -0.00724731 +C 9.18670600 8.86143980 7.99884440 2.29021723 -0.18978250 1.07933180 +C 9.63325280 11.20157700 7.11197580 5.66143042 -4.64333787 -6.01035742 +C 9.81467200 7.52557880 8.48544440 -3.10581069 1.88871518 -3.55839980 +H 11.06684640 11.99530040 11.19548040 0.66285302 1.74023644 -0.38889871 +H 9.46395320 7.54761460 12.16106680 0.35488548 -0.14607612 0.03792472 +H 11.82800220 8.02261400 12.11844320 5.09782180 -5.79944950 1.41769321 +H 8.88155780 12.82318420 10.98154680 1.48574616 2.73107452 -0.36117617 +H 7.83916320 11.76446120 10.28425320 -1.35228811 -0.46451803 -1.83952495 +H 7.72587540 12.08317040 11.88801420 -3.48187242 0.69058062 3.91566326 +H 6.92719240 9.74939000 12.43713300 -1.45876155 1.95357877 2.70387275 +H 6.93560420 9.51401680 10.79217320 -0.09219298 0.24186400 -0.94772561 +H 7.23257180 8.22950600 11.87255140 -0.55641582 -2.31005205 0.29911409 +H 13.36095880 11.29793740 11.21445540 -0.53044392 -0.20777158 0.08283865 +H 13.54443840 10.33089020 12.61845020 -0.06912218 -0.02520438 0.82105307 +H 13.65944480 9.63186940 11.11389040 0.64374558 -1.37467001 -1.00525232 +H 10.90266200 10.08164200 8.36829580 1.21663454 0.35568179 1.70612334 +H 10.86661260 9.42990240 6.81400080 0.62396034 -0.29868277 -1.19759961 +H 8.50553400 8.71093020 7.21500740 -1.17028497 -0.45002598 -1.42334900 +H 8.64323780 9.28309540 8.81517980 -0.69293977 0.49863257 0.90327177 +H 9.03454500 10.97147760 6.25895080 -1.19111020 -0.20848843 -0.90357846 +H 9.12991840 11.62411340 7.77525060 -4.51333784 3.77806968 6.13298641 +H 10.27586220 7.06575160 7.67414680 1.26227803 -0.97481256 -1.68933132 +H 10.44524000 7.64702820 9.22656120 3.34887727 0.79619524 3.89805252 +H 9.05910960 6.87969780 8.76964740 -1.84813257 -1.56190484 0.90240959 +H 11.17990340 11.77878320 6.04853200 2.08819266 -1.70575638 -2.68761114 +O 10.63244920 12.11142460 6.69333860 -1.70332701 2.72144460 2.89728267 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=3.0 energy=-202.27425393 stress="-0.002871473943804536 -0.0010001281751320886 0.0006536196611563988 -0.0010001281751320886 -0.0015118432316098367 -0.0005997889043719592 0.0006536196611563988 -0.0005997889043719592 -0.002128437998488113" free_energy=-202.27425393 pbc="T T T" +C 9.32069780 10.82796560 11.52472400 0.35592522 -1.65842120 0.30385115 +C 8.76373500 9.47357720 11.67581180 4.36469626 2.49474334 0.48940055 +C 11.70779200 10.04583860 11.97536840 -8.88882217 -0.67695073 -1.15422080 +C 10.72645680 11.11363040 11.66567620 -2.18067121 -10.12171464 1.43238885 +C 9.78108040 8.48276560 11.96869040 -6.48485897 1.41601241 -1.08608315 +C 11.03375760 8.70253520 12.09017000 8.61884635 3.11552167 0.69942093 +C 8.38907720 11.94870380 11.19806740 2.55028841 -0.91699738 2.57141793 +C 7.33274800 9.23975340 11.58982120 2.97696680 -4.69363683 -4.39592432 +C 13.04818480 10.30481040 12.08963100 2.95296031 0.30873264 0.32784810 +C 10.08237040 10.18637320 7.38555940 -1.34576972 1.19734855 -0.30187875 +C 9.24806820 10.12143120 6.10070620 0.44901240 3.21531855 1.39049407 +C 10.58444780 8.86307320 7.84191080 2.39739099 2.64341956 0.30351051 +C 8.73057520 11.50730520 5.59102060 -3.93241557 -5.31118701 3.59582978 +H 11.05011500 11.98744720 11.55788400 2.62441043 7.60206456 -0.97660147 +H 9.41277780 7.52398600 12.06590440 -0.77302756 -2.43323084 0.29854315 +H 11.79325260 7.92006120 12.30709120 -0.69826085 -0.06021357 -0.10924048 +H 8.90471820 12.84936660 11.14742860 1.11020507 1.96939161 -0.21201739 +H 7.92123740 11.79101720 10.33956100 -2.26035736 -0.73845334 -4.17458702 +H 7.66705320 12.05784460 11.93627160 -1.71308847 0.20421481 1.70332222 +H 6.81066460 9.72216000 12.23485240 -3.62539158 3.27479741 4.43538805 +H 7.01106500 9.48804740 10.58626880 -0.50394789 0.28247695 -0.57908570 +H 7.17483740 8.14058640 11.67372780 -0.28992362 0.38656362 0.17266199 +H 13.30903280 11.29336220 11.84084380 0.29840911 1.70084181 -0.42947791 +H 13.41936160 10.15131100 13.06628360 0.59220905 -0.32348746 1.69699280 +H 13.64762080 9.69237340 11.47497560 0.96387846 -1.14254537 -1.06676700 +H 10.88901420 10.88348740 7.19974900 0.75662961 0.20393822 0.03092400 +H 9.46663920 10.67422720 8.16289540 -0.00418511 -0.07269894 0.17747198 +H 8.47915020 9.45246660 6.21527960 -2.46986112 -1.68514981 0.41314928 +H 9.81894940 9.72899240 5.35368860 2.06008322 -1.30345248 -2.38913889 +H 9.83172380 8.26519440 8.15317820 -2.77598854 -2.23866357 1.32186731 +H 11.05533860 8.41730340 7.03322940 1.01461554 -1.28654647 -1.93010918 +H 8.00240040 11.87162880 6.31452420 -0.09825792 0.43251693 0.38436048 +H 9.42891640 12.14097200 5.45530080 5.21256874 4.65409911 -0.93372175 +H 8.18133840 11.36331000 4.73589520 -1.31902880 -0.35076173 -2.54554617 +H 11.26374400 9.23266240 9.59497140 -1.91189229 1.38681204 4.38467409 +O 11.62691340 8.98412760 8.81209260 1.97665277 -1.47470243 -3.84911724 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=3.0 energy=-203.27973375 stress="-0.0018924662990563595 9.136252401867529e-06 -0.00024255928775564867 9.136252401867529e-06 -0.002106197778816072 0.0002298514628281861 -0.00024255928775564867 0.0002298514628281861 -0.002112685353197734" free_energy=-203.27973375 pbc="T T T" +C 9.39635580 10.74728500 11.50851320 -4.60604813 -2.00383024 -0.96551123 +C 8.75474480 9.40137060 11.42400920 10.67859801 1.94771055 1.29008443 +C 11.60881380 9.87552560 11.79057920 1.32069534 -0.24530955 0.20497730 +C 10.75802900 10.89193400 11.69347240 -2.76118601 2.82723253 -0.34936873 +C 9.82636960 8.37033860 11.54007080 -6.57045690 0.78989089 -0.70922693 +C 11.09773380 8.60158300 11.70714080 2.56357420 1.31240251 0.30953498 +C 8.34262460 11.90139980 11.30735600 2.87399945 -2.27715011 3.33845404 +C 7.45590820 9.13209600 11.23650540 -5.64618035 -0.06898980 0.54733015 +C 13.01634200 10.19187680 11.99629720 0.69423014 -0.04774156 -0.99881986 +C 10.18449040 9.87118940 7.56665120 -2.92429172 -0.70570995 -0.77310055 +C 10.70879740 11.18270180 7.90339160 1.25707221 0.78544574 1.43614935 +C 8.62714160 9.84618380 7.31367800 3.05225401 -2.96784755 -2.97896699 +C 12.21915620 11.17604940 8.22231080 -2.46662539 -1.59821509 1.18916219 +H 11.03619640 11.93521520 11.72970260 0.73045238 0.40072471 0.06793736 +H 9.43894860 7.37883140 11.48169960 -0.12864262 -1.16242029 -0.05080296 +H 11.78590400 7.83889660 11.77028020 1.50915295 -2.13122245 0.14488578 +H 8.86541600 12.78072220 11.42912540 1.16624344 2.54070005 -0.04298890 +H 7.84617460 11.87548200 10.42933960 -1.66220047 -0.25741484 -3.19725742 +H 7.64614980 11.88530380 12.13077060 -0.67863061 -0.20936598 0.47152371 +H 6.78926420 9.56565460 12.02016680 0.17053482 0.09647134 -0.06349851 +H 7.02847520 9.50596320 10.33638900 -0.44655738 0.68292834 -1.31773075 +H 7.19736560 8.11204580 11.24400560 -0.14630967 -1.85047421 0.01235837 +H 13.34953080 11.15872380 11.67214120 -0.23843730 0.98957095 -0.49176191 +H 13.32489360 10.15477120 12.98607220 0.40142082 -0.20984747 2.54789453 +H 13.67720340 9.51995480 11.50928360 0.75834658 -1.13208618 -0.80300648 +H 10.63173860 9.42374520 6.72466920 0.82317548 -0.44367802 -1.62082131 +H 10.32700220 9.16184560 8.31569680 0.55028916 -1.32692019 2.00888649 +H 10.17761060 11.55885680 8.77843720 -0.19941639 0.26929493 0.34048426 +H 10.51315560 11.85926000 7.11210680 -0.22195688 1.09829124 -1.13252543 +H 8.14343480 10.22198120 8.09863180 -2.22784120 1.57816337 3.59933187 +H 8.43517000 10.45097360 6.45238740 -0.45178476 0.41287831 -0.87493575 +H 12.41339620 10.47986060 9.04607180 0.00642038 0.02575656 0.25176141 +H 12.73816620 10.80636220 7.41566300 1.48585132 -0.88195348 -2.26980557 +H 12.57950440 12.11018800 8.46697120 0.85628261 2.35681370 0.66647225 +H 8.30980800 7.93800140 7.63370800 1.70944145 -4.53964010 5.66546402 +O 8.11978620 8.48716520 6.98623200 -1.23146894 5.94554133 -5.45256324 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=3.0 energy=-202.70182183 stress="-0.0017414774025393146 -0.00033475166410317403 0.00016209824599133234 -0.00033475166410317403 -0.0019406414246935441 1.0457348947979356e-05 0.00016209824599133234 1.0457348947979356e-05 -0.0016683000146796303" free_energy=-202.70182183 pbc="T T T" +C 9.33814960 10.75483860 11.42983140 0.82264723 -1.10394713 -0.27429713 +C 8.78100700 9.39231560 11.33549600 9.97860892 0.47549119 0.64672700 +C 11.71104400 9.93578300 11.51916580 -2.44081398 1.92544837 -0.22485934 +C 10.75198520 11.04154080 11.52020340 -3.84964539 -11.07549624 -0.62295488 +C 9.77952940 8.27950540 11.33982100 3.02098289 11.53725421 0.58119338 +C 11.20519940 8.66907060 11.42705800 -2.79896646 -2.51494982 -0.22807047 +C 8.36379640 11.89447660 11.37187040 0.85313940 -1.95557423 2.22654483 +C 7.47831940 9.13389620 11.24685860 -6.98862566 -1.38341737 -0.12540310 +C 13.15299120 10.19748600 11.59909860 -2.21317372 -0.36755727 -0.50835774 +C 10.23398040 10.11015900 7.81041140 -2.64857493 -1.20628035 -0.03429145 +C 9.55147100 11.36879120 7.44421160 0.66877954 1.38286646 -0.66679606 +C 9.37721580 8.84522960 7.56885480 4.83804019 0.41707070 -1.70676773 +C 10.39416440 12.62444400 7.81935580 -3.29057630 -1.59567092 1.82597261 +H 11.05358220 11.91310860 11.57595900 2.88592511 8.70902080 0.50154053 +H 9.47315880 7.39060760 11.29957320 -2.27663873 -7.44607267 -0.33373119 +H 11.86527980 7.80750880 11.41490680 0.50140963 -0.11103414 0.00826646 +H 8.87378600 12.78025320 11.48499980 1.27287142 2.45954199 0.03292046 +H 7.79940360 11.90392380 10.51598140 -1.59415763 0.00748798 -2.42572903 +H 7.69879520 11.84529980 12.22764920 -0.60258143 -0.11380721 0.38151910 +H 6.86197560 9.51441940 12.08368080 0.05389275 0.14136419 0.14596235 +H 6.98121160 9.56271960 10.37791840 -0.20818853 0.39249927 -0.56112365 +H 7.22486400 8.07116220 11.19022760 0.09310248 -0.31291414 0.01778331 +H 13.37154420 11.12376300 11.23590820 0.73127406 2.90175770 -1.31237282 +H 13.44268300 10.20951720 12.56858060 1.14802912 -0.09934854 3.52744209 +H 13.70948800 9.50049960 11.10026620 1.60349372 -2.09993412 -1.48376492 +H 11.12699900 10.00489860 7.33024340 2.77352970 -0.34915136 -1.75198112 +H 10.47656580 10.11709280 8.82511520 0.37819718 0.10655403 2.25188089 +H 8.57909240 11.40702620 7.90685100 -0.73120487 0.22002980 0.49770766 +H 9.35567740 11.40422920 6.36626720 -0.05588242 -0.05867790 -0.31977698 +H 8.48887940 8.95471780 7.97324360 -4.88062273 0.64690258 2.27596716 +H 9.25964860 8.69289840 6.51577800 -0.24745248 -0.04853259 -1.10137468 +H 10.49638400 12.64102640 8.90379320 0.35083111 -0.06361410 0.41429928 +H 11.30433660 12.64357360 7.37598460 3.07310453 -0.00013604 -1.53080964 +H 9.84226960 13.49536860 7.59677820 -0.68356870 1.42077783 -0.59275108 +H 10.19932020 7.76752640 8.92724020 0.51464660 0.28640748 2.50737362 +O 10.00515100 7.67222340 8.02210320 -0.05183161 -1.12435842 -2.03788772 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=3.0 energy=-186.67772219 stress="-0.0008903098082206144 -0.00019154238428892198 0.0001036980616513063 -0.00019154238428892198 -0.002603532729067769 -0.0010069560740403485 0.0001036980616513063 -0.0010069560740403485 -0.0021374991967427416" free_energy=-186.67772219 pbc="T T T" +C 9.18112240 10.71195360 8.69725240 3.06778876 5.95456975 -0.38814751 +C 8.76811940 9.47662940 8.76736960 -1.27261663 -6.51884611 0.30315794 +C 11.52389580 9.95940740 8.63223840 0.15419237 3.74948693 -0.17750954 +C 10.60538020 11.09119380 8.61750420 -2.69610214 -9.34623148 0.52274310 +C 9.72739160 8.39631400 8.75598220 0.00750310 3.86888279 -0.12556105 +C 11.07781740 8.65458820 8.69099440 -2.67462015 2.60925571 0.04696974 +C 8.23376620 11.87031980 8.70323420 1.11550715 -0.24511583 1.10997228 +C 7.27892820 9.03398180 8.89311280 2.52912687 4.18544566 -2.15092015 +C 13.00681420 10.31713360 8.60850980 -2.97120028 -0.39749620 -0.99461412 +C 9.72607560 9.55717860 12.49275380 -1.37540401 -2.49020100 0.32253392 +C 10.70513460 10.62653260 12.72610160 0.28709816 -0.98147978 -6.23863982 +C 9.86659880 8.37179860 13.52763760 -2.04623333 2.92374111 -1.27314887 +H 10.89785380 12.01541580 8.55680800 1.66592108 5.30615357 -0.35014546 +H 9.38908500 7.44442080 8.79959100 -1.13919176 -3.17571633 0.14866817 +H 11.73478060 7.90578020 8.68521440 2.79635154 -3.16125724 -0.02127619 +H 8.70733540 12.82843380 8.64254660 0.68376830 0.73310096 -0.02445306 +H 7.56143440 11.83177900 7.92612400 -1.81447060 -0.24257508 -2.25772856 +H 7.63275380 11.89384020 9.58245020 -0.64087542 -0.06288753 1.19504880 +H 6.89339960 9.47089260 9.73650620 -1.13832592 1.00544168 2.64289449 +H 6.71329540 9.51763640 8.09698300 -0.26480968 -0.07109083 -0.50935575 +H 7.11006400 8.04902620 8.88976360 -0.35078944 -4.02369901 -0.06373587 +H 13.20706480 11.18201360 8.04664040 0.20509112 1.41693884 -0.95457158 +H 13.34468700 10.46465440 9.55559740 1.09217949 0.57795896 3.19165758 +H 13.53758440 9.53156060 8.21830060 1.63272079 -2.16334633 -1.20236817 +H 8.69158680 9.93534520 12.52235020 -0.01210079 0.16576871 0.19564892 +H 9.79476300 9.08350620 11.49691480 0.36460035 0.36447247 -0.09828720 +H 10.61954160 11.01562560 13.62341920 -0.51511161 2.51240137 4.51310198 +H 11.67993240 10.19429140 12.61325080 1.21469694 -0.29487172 0.08692875 +H 9.65839580 8.75831660 14.48504920 -0.08668277 0.55676711 1.71012518 +H 9.13547260 7.63549260 13.36630520 -1.15634839 -1.28645880 -0.53029207 +H 10.79136340 7.95814960 13.50728960 3.15274231 -1.38294445 -0.09108180 +H 10.55744020 11.35854460 10.90168360 0.15294207 -3.97804417 -8.70946292 +O 10.54994380 11.66631940 11.69509140 0.03265252 3.89187629 10.17184884 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=3.0 energy=-187.66814568 stress="-0.0015670759124835683 -0.0010695609259011353 0.00022814373599927144 -0.0010695609259011353 -0.002028175325874784 0.000212295015158918 0.00022814373599927144 0.000212295015158918 -0.0021103952935673746" free_energy=-187.66814568 pbc="T T T" +C 9.19172320 10.68581880 8.67060360 1.24796861 7.13581111 0.72380122 +C 8.77655640 9.46548480 8.62184880 -0.66851322 -6.53326553 -0.29983835 +C 11.52852820 10.01768620 8.50484640 -0.20743946 2.04574203 0.03671562 +C 10.56392880 11.01436620 8.61151580 0.14315687 -0.49807034 -0.01846309 +C 9.78496180 8.41050580 8.49234580 -2.41003448 2.41927129 0.18268716 +C 11.10390260 8.74555640 8.43072220 -0.25957949 -3.67303450 -0.22361358 +C 8.19885060 11.89094220 8.85847540 4.78540674 -1.12536490 -3.04859363 +C 7.32038740 9.10310780 8.71644580 0.31206004 1.39309205 0.11774963 +C 12.94899280 10.29763940 8.50540740 0.61763338 2.64519184 0.64921554 +C 10.26091180 10.02466580 13.58269620 0.90303989 1.87681079 1.73400599 +C 10.21674640 9.91279380 12.14213580 -1.28350883 -1.92764656 -0.64345884 +C 10.02851420 11.45924800 14.13149720 -1.16628020 -2.97816286 -0.71026268 +H 10.92052140 12.03460180 8.66319040 -0.17848074 0.44797520 0.04848936 +H 9.39776240 7.43234900 8.43801440 -0.12278796 -1.46195524 -0.08985821 +H 11.77515380 7.87980460 8.32623980 0.32120866 0.40722987 0.02692168 +H 8.72823660 12.82504880 8.81386960 0.52643866 0.63336998 0.22946589 +H 7.57567160 11.90307680 8.04235920 -1.98986522 -0.01001683 -2.14709686 +H 7.67718380 11.82021280 9.68285800 -2.83525189 -0.41185808 4.57203194 +H 6.87860800 9.43363340 9.65524820 -0.07582198 0.19522637 0.44643313 +H 6.72794400 9.58158800 7.94054780 -0.17580963 0.29004681 -0.41669367 +H 7.13184060 8.07655880 8.64627520 -0.10598374 -1.94224570 -0.15166492 +H 13.22560300 11.21664340 7.97351040 -0.22164077 0.28706729 -0.11319237 +H 13.36492060 10.44586340 9.49804100 -0.02945474 0.06656975 0.71877427 +H 13.55126540 9.57887340 8.08938780 1.32790045 -2.31729852 -1.24560186 +H 9.58890220 9.38132140 14.03943980 -1.83933989 -1.51224282 0.88308590 +H 11.20392800 9.68279920 13.95998620 1.15521898 -0.29271729 0.15275398 +H 9.23634260 10.18998220 11.77711000 -0.85394104 0.16875328 -0.34046113 +H 10.88245620 10.56467380 11.71127140 2.03295305 1.90905096 -1.35313686 +H 9.07348820 11.79305440 13.83167900 -1.48684203 0.64632830 -0.49653120 +H 10.05270840 11.50044240 15.17578820 0.11807905 -0.14628408 1.96717533 +H 10.72656080 12.09730960 13.77084840 2.43226261 2.28060029 -1.29402418 +H 10.49750340 8.51820140 10.86980640 -0.24138177 -0.39598379 -7.18418543 +O 10.52556520 8.56640020 11.74108540 0.22863008 0.37800982 7.28737021 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=3.0 energy=-185.92692885 stress="-0.0031411058148427583 -0.0015501374803234178 -0.0003275405864666578 -0.0015501374803234178 -0.0022951507731799755 -0.0003459008406471936 -0.0003275405864666578 -0.0003459008406471936 -0.0009760920048996388" free_energy=-185.92692885 pbc="T T T" +C 9.27952360 10.73805240 8.67578600 -7.90044628 1.79671245 -0.07855025 +C 8.80486480 9.47369620 8.78734480 -1.86645362 -5.19269537 0.64562557 +C 11.52394200 9.87061000 8.63797320 1.14486264 10.10214210 -0.72384901 +C 10.51036900 10.94957260 8.59704320 9.20404558 1.09530760 -0.48189292 +C 9.69245200 8.40422660 8.82850760 1.72462462 1.03385716 -0.24315694 +C 11.12349980 8.70896160 8.73389020 -4.45238619 -10.35774807 0.92465061 +C 8.22463060 11.85983020 8.61895980 3.44033563 0.07875475 -0.73068280 +C 7.31557980 9.08001020 8.89653560 3.20398122 1.28692024 0.29477589 +C 12.92969960 10.24367060 8.59450020 1.95166537 0.94326750 -1.06040373 +C 10.79484580 9.75396640 12.68899300 -10.54893595 -6.81467610 -3.43745290 +C 9.51243760 10.64947120 12.67379400 4.79514082 1.40249339 -0.95643418 +C 10.49606760 8.50912360 13.61627020 2.82342055 3.97344986 0.99497578 +H 10.91764360 11.96699540 8.49162160 -0.10735817 -0.12690111 0.01653596 +H 9.39711480 7.36028260 8.89780800 -0.25416422 -0.01791252 0.04469072 +H 11.79338100 7.82272760 8.76064000 -0.10719059 0.45186077 -0.02179808 +H 8.75011920 12.81366760 8.51013200 -0.03158472 0.21741114 -0.17281176 +H 7.52743660 11.75093240 7.84956180 -1.19814586 -0.32811778 -1.60211897 +H 7.72170900 11.91450020 9.50675360 -1.53042620 0.06247853 2.70523401 +H 6.87709520 9.50642920 9.72992260 -0.99190233 1.13606466 2.17695566 +H 6.79223400 9.43831360 8.10197520 -1.70780182 1.21407298 -2.72843923 +H 7.14102320 8.06730980 8.94744640 0.00050450 -2.67634590 0.10928600 +H 13.21980480 11.16306040 8.03378900 -0.67622799 -0.17484931 0.05943375 +H 13.41221200 10.39412400 9.53965860 0.04656888 0.14532743 1.28481868 +H 13.56017260 9.48703720 8.14384540 0.14281759 -0.70603742 -0.37119116 +H 10.88691000 9.33588580 11.64337380 0.21502155 0.50256296 0.62546095 +H 11.53556420 10.22973600 12.92249100 8.49223904 5.30133884 2.91670198 +H 8.71886420 10.15162580 12.29615180 -2.77768072 -1.80120215 -1.50564096 +H 9.29790120 10.94049480 13.65485040 -0.44920141 0.83630259 1.96510325 +H 9.68906620 7.95639860 13.37536220 -3.01776929 -1.76757624 -1.13362869 +H 11.35625520 7.90275400 13.62084740 1.30413671 -1.19172557 0.01020710 +H 10.40007380 8.89058020 14.64673140 -0.20681884 -0.16582839 0.06488995 +H 10.62441960 11.92551260 11.68878160 5.51448745 0.50238309 -0.80235626 +O 9.75491420 11.81834500 11.83087180 -6.17935795 -0.76109211 1.21106196 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=3.0 energy=-186.49851611 stress="-0.0014183158963244312 -0.000332517809262493 -0.0002151664214322806 -0.000332517809262493 -0.003168887152694121 -0.00015011928577506303 -0.0002151664214322806 -0.00015011928577506303 -0.002211599454141779" free_energy=-186.49851611 pbc="T T T" +C 9.18230140 10.66406420 8.44679820 1.84970596 2.41633203 -0.46224395 +C 8.80162020 9.36278700 8.67574060 -2.28458412 1.35959660 -0.21834879 +C 11.48626520 10.04828300 8.58137940 5.78919810 -5.92323017 1.53287477 +C 10.60872480 10.95623100 8.40840580 -6.19622434 1.79564972 -0.41258367 +C 9.72746860 8.37771320 8.87071040 2.96792892 3.97450839 -0.66696952 +C 11.07545840 8.67695200 8.83026460 -0.39872823 1.95252001 -0.35014276 +C 8.24299160 11.88207680 8.21184780 -2.71055782 -7.65026215 2.33905706 +C 7.33350100 9.06507640 8.68379000 1.52050939 1.20228217 1.31561395 +C 13.03626660 10.34108400 8.60923900 -4.69584922 -0.66747201 -2.67909387 +C 10.33200740 10.64331580 12.23344640 -3.83667549 -0.66334342 3.01865517 +C 10.14318160 9.36011760 13.09621600 1.00047134 1.84828057 -0.17775257 +C 8.97166060 11.40516740 12.08986760 3.49237674 -0.01515270 2.75349973 +H 10.87216140 11.93267600 8.22941280 0.71722074 2.54886657 -0.43564221 +H 9.43566780 7.46357300 9.02590860 -1.70062898 -5.33163799 0.91535623 +H 11.79396420 7.91095580 8.96447000 0.90597142 -0.78421572 0.15808790 +H 8.67722280 12.71164160 8.04103020 3.48412338 5.97949561 -1.22951297 +H 7.57292200 11.62292040 7.42225180 -0.69749726 -0.06602370 -1.04799508 +H 7.58052300 11.96119200 9.08458840 -0.02965534 0.24702917 0.20712010 +H 6.76999600 9.63628920 9.39512360 -0.28760886 0.65446416 0.84849652 +H 6.87850020 9.25607380 7.78618760 -1.12123722 0.65267912 -2.79104350 +H 7.15638700 8.08072780 8.89027900 -0.48864049 -3.02500778 0.70167321 +H 13.20479020 11.14179420 7.97345220 0.51101858 2.02606787 -1.28859513 +H 13.37949560 10.53673200 9.51155100 1.52106297 1.04751147 4.65278287 +H 13.55910700 9.55291300 8.21482320 1.36539057 -2.38840831 -1.02351251 +H 10.97518400 11.23711700 12.77158140 1.98375856 1.71896121 1.14665345 +H 10.71451720 10.40570080 11.32718480 1.28451680 -0.81891905 -3.16683087 +H 9.75692400 9.60472660 14.09092520 0.24731061 0.15368836 0.26643069 +H 9.39612360 8.79709840 12.64255460 -1.70773460 -1.59458186 -1.09269183 +H 8.56025380 11.71664500 13.04054580 -0.12359972 -0.00679444 0.65033192 +H 9.13685900 12.26068240 11.54504100 0.35867894 2.33718410 -1.54553095 +H 8.31260940 10.84010860 11.61104920 -3.16996847 -2.63498535 -2.21143064 +H 11.64713260 8.40584940 12.45760820 2.56464444 -1.87550359 -6.68862929 +O 11.33900560 8.62663000 13.24062060 -2.11469732 1.53042112 6.98191653 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=3.0 energy=-186.65369857 stress="-0.0019538170132809367 -0.0011938429478798196 2.6672296577803116e-05 -0.0011938429478798196 -0.0016288809836064737 0.0008046408200341155 2.6672296577803116e-05 0.0008046408200341155 -0.001861138860278144" free_energy=-186.65369857 pbc="T T T" +C 9.12969760 10.85258560 8.72764220 1.60109536 -4.22687814 -0.27199851 +C 8.71718180 9.44125520 8.63646480 1.59559422 1.61629674 -0.27360761 +C 11.50466840 9.96683380 8.60123680 -0.42316504 3.78120456 0.10203606 +C 10.50398500 11.02915660 8.70375540 1.47565806 -2.84434561 -0.20959620 +C 9.78789100 8.44071600 8.52085600 -10.00576638 0.81267647 0.37827652 +C 11.02100320 8.69065180 8.50917880 6.88381543 1.58710470 -0.00664613 +C 8.23546020 11.96819900 8.82758580 -2.73769880 -3.85145981 0.05199965 +C 7.23784680 9.15263140 8.62237320 2.28764083 -2.54117417 2.74904162 +C 13.00455640 10.36233220 8.61000300 -2.31255004 -3.32398145 -0.83679851 +C 10.84769860 10.42245080 12.71369000 -0.11481353 -1.69391100 1.92559452 +C 9.55858300 9.55076020 12.68938980 0.69684077 2.19410412 -1.33402354 +C 10.95303780 11.48843060 13.81114500 -8.44271508 -5.73797687 -0.98086836 +H 10.87628460 11.99035640 8.75225340 0.87703052 2.35970414 0.14408138 +H 9.38663600 7.47461080 8.46435560 -0.35938814 -1.79667340 -0.15741389 +H 11.73694600 7.92818920 8.43112700 1.07353766 -1.43547901 -0.14558400 +H 8.68430000 12.83077820 8.86163000 2.62654551 5.01975832 0.18807473 +H 7.56355080 11.92871580 8.00866900 -1.04004698 0.25937678 -1.19647014 +H 7.61672600 11.83951200 9.68767220 -0.77577015 0.08464147 1.07800468 +H 6.82306720 9.44861820 9.59418640 -0.27435664 0.21479346 0.06735730 +H 6.73231160 9.61071460 7.86571380 -1.54968399 1.41142121 -2.34887362 +H 7.10678780 8.05265380 8.58863480 -0.22877760 0.23788544 -0.23199451 +H 13.21285720 11.23555520 8.11030920 0.34972589 2.27222650 -1.44673218 +H 13.32328340 10.45617380 9.58600760 0.82358554 0.31451164 2.58353111 +H 13.58384160 9.53408140 8.18124700 0.12271073 0.03233127 -0.17134799 +H 11.68104600 9.71800680 12.78708380 0.33481391 -0.20851006 0.12602713 +H 10.93709740 10.84896300 11.79108580 0.30375186 1.45980560 -2.94301936 +H 9.41418560 9.17497480 13.63545000 -0.39567595 -1.33900069 2.50013188 +H 8.71107620 10.23217800 12.51893560 -0.34914884 0.15261400 -0.24687051 +H 10.85802700 10.99618340 14.73165140 0.15968610 -0.79142088 1.85594587 +H 11.71212580 12.00105300 13.77375980 8.15135135 5.46731858 -0.51663395 +H 10.05816480 12.08679340 13.76167540 -0.51567543 0.83651762 -0.11719098 +H 9.66275500 8.78646820 10.94896460 0.53557949 1.81763550 -5.04240589 +O 9.56859300 8.48096180 11.78292680 -0.37373064 -2.14111704 4.72797345 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=3.0 energy=-187.29153587 stress="-0.001035153470890043 -0.0001398251398077073 -0.0003966799925482973 -0.0001398251398077073 -0.001898232979133982 -0.00034557172587098585 -0.0003966799925482973 -0.00034557172587098585 -0.002141420724443516" free_energy=-187.29153587 pbc="T T T" +C 9.15609320 10.78302520 8.65458860 0.35408974 -1.37772426 -0.38867217 +C 8.75764900 9.40317100 8.78889000 -0.46445157 2.17320550 0.18473283 +C 11.46815820 10.04762740 8.58148200 3.02560623 0.42587157 -0.10203858 +C 10.54906400 11.04676760 8.55783240 -2.75838801 -1.45663491 0.22271924 +C 9.78263040 8.43264840 8.81507360 -4.17280723 0.49145593 0.24408621 +C 11.07415460 8.75361360 8.71670300 0.73234526 -0.83437127 -0.04690033 +C 8.13206020 11.88878100 8.53664940 5.71016423 -0.67974926 7.54910259 +C 7.22742120 9.13641580 8.91560240 4.29394428 -1.94058710 -3.53438357 +C 12.97979280 10.35755480 8.50711300 -2.55162260 -3.14291495 0.27484929 +C 10.03263420 9.47694860 13.26321660 1.03286555 -1.43433002 -4.92798842 +C 10.38694520 10.62908740 12.24779380 1.98942739 -1.87849196 2.38763214 +C 11.04855820 8.29657480 13.13382040 -0.58878677 2.56877779 2.51542056 +H 10.86378440 12.01344540 8.47172260 0.84930926 2.85833819 -0.29334805 +H 9.37505660 7.45079540 8.91181860 0.29589949 -1.19824737 0.10735309 +H 11.72754160 7.92496020 8.74373240 1.36160098 -0.73911682 -0.02571140 +H 8.65103920 12.79903620 8.54454840 0.84063461 1.73998387 -0.29175768 +H 7.56594880 11.82600040 7.80904520 -5.66735181 -0.78163942 -7.29818889 +H 7.56640280 11.92198600 9.46007660 -0.66115735 -0.06584582 0.43052605 +H 6.79602440 9.58648080 9.67786880 -2.02152448 2.30602954 3.90377584 +H 6.75349720 9.42320980 8.00626840 -0.62450521 0.53834477 -1.01319172 +H 7.10764440 8.08770980 8.96599400 -0.40907570 -1.53980617 0.35050432 +H 13.15411660 11.17879760 7.96089720 0.74036803 3.27242492 -2.29772898 +H 13.35191200 10.51425100 9.45658860 0.88332771 0.47431971 2.51469434 +H 13.53300060 9.51915200 8.11281460 0.23613644 -0.51053887 -0.43176699 +H 9.96148820 9.84357660 14.19718240 -0.24571610 1.31240510 3.54366121 +H 9.07068240 9.09487920 12.92056480 -0.58818448 -0.12844586 0.18656979 +H 11.38515660 11.00400280 12.54405380 -0.04307110 0.20377236 0.03224812 +H 10.53664160 10.21581320 11.28668700 -0.00983271 -0.73044327 -1.61592116 +H 12.03740000 8.63684020 13.41554780 0.61342916 0.16962718 0.14898020 +H 10.78018580 7.52367320 13.80937340 -0.31284119 -1.04552254 0.85806749 +H 11.10274500 7.90560360 12.19597060 0.00031355 -1.08277299 -3.07190807 +H 8.71039520 11.39352080 11.89168060 -1.68216002 -0.40133646 -0.74793211 +O 9.52274080 11.67083140 12.27239540 -0.15798560 2.43396287 0.63251481 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=3.0 energy=-187.63218226 stress="-0.0009059974544349561 0.00026798317016111085 -0.00029439791710634357 0.00026798317016111085 -0.0023956317800240367 -0.0003187262835885216 -0.00029439791710634357 -0.0003187262835885216 -0.0011471650104857155" free_energy=-187.63218226 pbc="T T T" +C 9.18619220 10.76125560 8.60959140 2.08830323 -1.31544414 -0.50898202 +C 8.76629980 9.41496140 8.40375300 -2.81628285 1.51466175 0.61184802 +C 11.49307960 10.01080900 8.22347500 1.48628163 -0.99452002 0.12134453 +C 10.60737300 10.98902800 8.49644720 -3.43479754 1.10664973 0.57874137 +C 9.63345900 8.39139000 8.12357940 3.25201243 7.01440644 0.86694713 +C 10.97672120 8.72123760 8.03672040 1.28232296 -0.61078552 -0.23392585 +C 8.25884460 11.87604320 8.90994240 0.46103624 -0.84066008 1.04833107 +C 7.24616360 9.10803080 8.50387660 2.89916342 3.85273644 0.10061619 +C 12.99927740 10.34100720 8.22456820 -3.42159396 0.87807896 -2.17645041 +C 10.46968720 9.43025560 13.05514000 1.40812157 -3.65201884 -1.09176134 +C 9.83774860 10.72122200 12.85521100 2.68843744 0.63758362 0.56044546 +C 10.91731820 8.64937940 11.73730460 -2.58024559 3.52423976 0.99250417 +H 10.89524100 12.00649340 8.65308060 0.57513953 0.82222479 0.11309456 +H 9.32007400 7.50930140 7.99171660 -2.36998400 -6.96102813 -1.04813037 +H 11.70116400 7.93956280 7.81845880 0.12207720 -0.29430283 -0.04816463 +H 8.73598640 12.81632580 9.00694600 0.93883564 1.14355446 0.12204055 +H 7.52880560 12.00336160 8.17708120 -1.55851834 0.10278582 -1.65286656 +H 7.71015480 11.72674420 9.83466360 -0.25761589 -0.23622127 0.56110811 +H 6.85988040 9.41044880 9.43605680 -0.52307890 0.37790903 1.63623453 +H 6.70012280 9.67545200 7.79225060 -0.65123114 0.67292281 -1.10258658 +H 7.07999340 8.14703280 8.36595900 -0.91216574 -4.83725946 -0.69417038 +H 13.15186660 11.26563480 7.67382240 0.05146433 0.56379216 0.02644687 +H 13.40154740 10.41359720 9.15472100 1.19625235 0.20472598 3.03984966 +H 13.47816280 9.63103880 7.66217680 1.59150792 -2.17662435 -1.32664449 +H 11.34801140 9.45797900 13.67800640 0.65293192 0.54723761 0.56990978 +H 9.82833620 8.71834080 13.56995100 -0.71240470 -0.11622286 0.41625538 +H 10.53872080 11.38296460 12.35075300 0.22772051 0.35281429 -0.50205041 +H 9.00689060 10.62950040 12.28656620 -3.13704396 -0.26496236 -2.29001617 +H 11.57888780 9.28105140 11.22329120 1.46600497 0.90321019 -0.93550206 +H 11.32208020 7.72514580 11.86748740 1.16236807 -2.80104795 0.71803642 +H 10.05926220 8.61119220 11.08267520 -0.58750323 -0.40717528 -0.45451991 +H 8.99005420 10.81752800 14.61829980 0.18939594 0.07143847 -0.27516678 +O 9.57950540 11.35428900 14.04863920 -0.77691143 1.21730075 2.25718414 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=3.0 energy=-187.06414306 stress="-0.0012952346470789299 -0.0006564565581258044 -0.0005469216306267549 -0.0006564565581258044 -0.0012895418539863393 4.786156470171856e-05 -0.0005469216306267549 4.786156470171856e-05 -0.0026183871338138058" free_energy=-187.06414306 pbc="T T T" +C 9.12955640 10.77886360 8.67057960 -1.64217621 0.96991688 -0.04499095 +C 8.61478200 9.47168940 8.73218540 3.68960982 0.39861490 0.09962024 +C 11.41853900 10.08987360 8.52605880 2.70440188 -3.03345809 0.51755958 +C 10.48755840 11.06048860 8.56045660 -0.38900453 0.02390104 0.00353428 +C 9.67113720 8.45775180 8.67260180 -4.43263743 0.16670837 0.21089493 +C 10.96929820 8.71587720 8.57262500 2.38489409 2.08885544 -0.21008387 +C 8.17793760 11.98269200 8.72018320 1.48736215 -3.07491489 1.58754899 +C 7.18613840 9.20332560 8.90958660 1.82575489 -1.70320993 -5.30058832 +C 12.97791140 10.34541820 8.58388780 -4.74563800 -0.72865971 -6.09780841 +C 9.86175700 9.76409780 13.18660020 -2.96217081 1.71522580 1.58440301 +C 10.88276240 10.05797060 12.22216340 0.63625328 -1.27915481 -1.29787375 +C 8.88861180 10.98123620 13.52616280 1.60864820 -2.91022084 0.86571362 +H 10.84440860 12.05760040 8.52580680 0.08374227 1.33366608 0.00229296 +H 9.30244400 7.44385600 8.71625720 0.01275354 -0.65227539 0.03822251 +H 11.69426360 7.91443460 8.55238240 0.27360927 -0.24114199 0.01328541 +H 8.66250140 12.87643520 8.66611880 1.65106529 2.69516316 -0.13771753 +H 7.50086560 11.93001800 7.97007600 -2.38337117 -0.17483126 -2.77870443 +H 7.60998520 11.95431300 9.61379640 -0.76137524 0.04457509 1.38106899 +H 6.80895420 9.57633060 9.72655700 -2.24823753 2.16212205 4.70723252 +H 6.65537880 9.59175260 8.02194160 -0.25749735 0.14862536 0.19070696 +H 7.06458300 8.14999240 8.85602520 -0.49069287 -1.35588061 0.24057156 +H 13.13294520 11.24248940 8.05274580 0.48367814 1.68503411 -0.43645932 +H 13.32764140 10.36406400 9.47488940 2.33148472 0.14055841 6.28205789 +H 13.47692800 9.61610060 7.97387060 0.39356030 -0.87577761 -0.22186710 +H 9.22549060 8.98984960 12.90088780 -1.17028364 -1.75372733 -1.11241198 +H 10.22965220 9.40583320 14.10675720 1.04141212 -0.32193234 1.59594767 +H 10.42588960 10.32827780 11.27319780 0.09081306 -0.23097356 -0.62038824 +H 11.41483000 10.89618380 12.53524360 1.47245426 1.93053659 0.61734514 +H 8.41681720 11.33207160 12.68427080 -1.29422829 0.95602771 -2.25994609 +H 8.16812380 10.72379880 14.28723660 -0.53476206 -0.44760081 0.27378074 +H 9.47666280 11.71772040 13.95494440 1.28662561 2.05031213 0.81310939 +H 12.14924180 8.70000340 12.76293160 3.42009764 -2.04068638 7.08440949 +O 11.77204600 8.93909400 12.02468100 -3.56614541 2.31460245 -7.59046588 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=3.0 energy=-186.60319854 stress="-0.0014751226857997104 -0.00010287464431836504 -0.0002744795950027135 -0.00010287464431836504 -0.0025576275966091044 -0.00014726026889731533 -0.0002744795950027135 -0.00014726026889731533 -0.0019135023194067071" free_energy=-186.60319854 pbc="T T T" +C 9.20005860 10.78752200 8.65474980 0.67215711 -0.56268621 -0.51685185 +C 8.77952240 9.42304040 8.74631320 -0.14319407 1.14876050 -0.39698412 +C 11.51784380 9.93723140 8.57961480 1.65417956 5.37012938 -0.38665895 +C 10.59240480 11.06668960 8.56225720 -1.99748552 -7.05333515 0.50942613 +C 9.77078800 8.42516500 8.73097120 -3.99506440 1.60562864 0.20788717 +C 11.06265280 8.68923180 8.65264440 0.88229970 0.39305594 -0.02814698 +C 8.16982760 11.89897860 8.61290840 5.17298028 -0.15393274 3.77537706 +C 7.26744400 9.13817160 8.81694640 6.61652917 -2.45848165 5.68020449 +C 13.05423440 10.27466340 8.54108880 -4.95414886 2.04044697 1.93080694 +C 10.01399620 9.50160860 13.22177420 0.23969337 -1.92195910 -3.44834817 +C 10.27323600 10.50081240 12.07686700 0.61984142 -1.75431144 2.82273583 +C 8.93977560 8.46903380 12.76465120 -0.75001323 2.27245317 3.22919600 +H 10.88849320 11.99622280 8.50897160 1.84356449 4.96696963 -0.33211586 +H 9.41335120 7.46715360 8.78337140 -0.75290406 -2.77501285 0.13524957 +H 11.75344280 7.94512320 8.65399960 2.05619302 -2.54814542 0.00359488 +H 8.70658560 12.83313560 8.61388260 0.21955802 0.78892203 -0.37607143 +H 7.52411280 11.84641820 7.89401860 -3.91929926 -0.38981465 -4.54675384 +H 7.68092660 11.90099060 9.54353720 -1.19757541 -0.05881307 1.54115705 +H 6.91286900 9.50898500 9.73266280 -0.77522613 0.89546735 1.56075620 +H 6.77407400 9.48091240 8.10985920 -4.61991201 3.36480998 -6.87318565 +H 7.15446120 8.10692000 8.89784280 -0.42993175 -2.23267391 -0.09165938 +H 13.20861360 11.15049280 7.99745220 0.28732824 1.58275354 -1.49394937 +H 13.33648080 10.56895600 9.52178840 0.51046917 -0.02517730 1.42530224 +H 13.59777460 9.53049780 8.20398020 2.86988333 -3.90926037 -1.71231653 +H 10.94554340 8.95828460 13.40278620 0.29328962 -0.02165034 0.16418389 +H 9.73838060 9.98737960 14.08405220 -0.84603704 1.33300150 2.35308444 +H 10.57489860 10.00841080 11.22346100 0.51842070 -1.53278023 -2.19307508 +H 9.42307360 11.01887560 11.86018080 -3.02117819 1.65945414 -0.72375042 +H 9.20339220 7.96018980 11.92725640 1.01823703 -1.59502858 -2.77530937 +H 8.74659080 7.76035500 13.57156520 -0.07914775 -0.28507698 0.16087482 +H 7.98995600 8.99034680 12.57650360 -0.10731224 -0.00539900 -0.09913777 +H 11.15096000 11.87322700 13.17415760 0.05673499 -0.53398755 -0.78277281 +O 11.31387860 11.34292240 12.34978180 2.05707068 2.39567378 1.27725085 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=3.0 energy=-186.49113881 stress="-0.0025859979893672405 2.275518162398092e-05 -0.0008783221535821328 2.275518162398092e-05 -0.002195185408612349 -0.00015774833855321227 -0.0008783221535821328 -0.00015774833855321227 -0.0020312155087964198" free_energy=-186.49113881 pbc="T T T" +C 9.23473640 10.72281780 8.38043960 -4.47243535 -1.80465781 0.10398376 +C 8.69302740 9.39253280 8.65038920 4.10470388 1.11079589 -0.36459016 +C 11.48270040 9.96499520 8.29933580 3.68580958 -3.96421129 0.54206571 +C 10.58809440 10.90878440 8.21231220 -3.00521502 1.73036116 0.00022014 +C 9.75687360 8.39574940 8.73231660 -5.35865510 0.50921169 0.33259680 +C 11.03578920 8.63608140 8.57050180 3.25090172 1.71375734 -0.55875220 +C 8.14181160 11.84243320 8.22615560 6.61456286 0.26143958 5.14394784 +C 7.26896120 9.05787960 8.84391020 2.11683580 5.16627463 -0.66255188 +C 12.98338160 10.24419080 8.17371700 -3.47275500 -1.21915967 0.65939071 +C 10.38300960 10.71209860 13.04774560 1.25670027 1.02491206 -0.89228887 +C 10.01340220 9.28670880 12.84391680 1.29011304 0.48217160 -0.85626224 +C 10.68344020 11.54142740 11.79429420 0.24900406 -1.06781303 1.63997685 +H 10.85225100 11.88273160 8.02027860 0.98518386 2.55721796 -0.55589330 +H 9.37617560 7.41947020 8.91636540 -0.04440347 -1.24314674 0.24663625 +H 11.75690700 7.84318080 8.64155160 0.46791577 -0.47293153 0.03213503 +H 8.68466020 12.77004880 8.10741140 0.07500361 0.70593081 -0.40320552 +H 7.50546860 11.70041080 7.53052100 -4.51452355 -1.18278833 -5.19199490 +H 7.64628220 11.94966500 9.17283200 -0.63669575 -0.02382148 0.78136806 +H 6.88571420 9.58339720 9.67116780 -0.68079527 0.76823790 1.56323281 +H 6.71739120 9.41767940 8.03034880 -1.17312154 0.51974419 -1.64473006 +H 7.12801180 8.11386620 8.94995740 -0.96407071 -6.40677015 0.75345872 +H 13.12512860 11.05197540 7.59101180 0.58348380 3.16159093 -2.19470949 +H 13.40304860 10.43168860 9.09191340 1.10375971 0.49389821 2.63081345 +H 13.48370480 9.45907120 7.74725960 1.33491574 -2.36552961 -1.17285811 +H 9.64584360 11.22643360 13.56104120 -2.13065656 0.98105228 1.31378605 +H 11.22831960 10.81712980 13.69742440 1.09028433 -0.24783112 0.68948841 +H 9.18374040 9.27807740 12.18226140 -1.43673289 -0.43255394 -0.53655756 +H 10.82361540 8.84315140 12.25680000 0.40395578 -0.55984604 -0.16579780 +H 9.88042680 11.57211880 11.15367320 -2.35477499 -0.01234671 -1.68340451 +H 10.95731740 12.54727720 11.96374960 0.37392783 1.39998643 0.74327572 +H 11.45822500 11.12014420 11.23844940 1.69951775 -0.96359591 -1.12174287 +H 10.40277500 8.64709400 14.54415900 8.20283106 0.66122329 6.60708981 +O 9.74855320 8.59326800 14.01689540 -8.64457524 -1.28080257 -5.77812666 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=3.0 energy=-203.21097893 stress="-0.0024323900058247565 -0.0002712976237182652 -0.0003413215265411518 -0.0002712976237182652 -0.0017959379525605923 0.0005660751182020993 -0.0003413215265411518 0.0005660751182020993 -0.0017270438939611821" free_energy=-203.21097893 pbc="T T T" +C 9.31364140 10.75470480 8.14252540 4.93509730 -4.16479669 -0.14800992 +C 8.97974280 9.30724920 8.29409360 0.96844161 3.79646366 -0.41355737 +C 11.69148060 9.88135580 7.96093880 0.82338731 4.00974756 -0.50447921 +C 10.75215420 10.98034400 7.97264080 -3.05649832 -5.63373814 0.74174672 +C 9.99236340 8.34932140 8.25482160 -4.45609325 -0.66997557 0.55308089 +C 11.28288540 8.59433360 8.10103560 -0.60308769 3.41709887 -0.22960211 +C 8.39702320 11.84270260 8.15423020 0.33479053 0.02237572 0.49022538 +C 7.56613940 9.04069140 8.46982660 -1.29850510 -2.12583822 -0.93835030 +C 13.17461440 10.29265320 7.80794920 -1.67724174 -4.14490513 1.39890390 +C 9.32198720 10.48253320 12.96316920 0.28635232 -2.21139661 -2.68394815 +C 10.83252080 10.46475200 12.84891100 -0.15794746 1.47868003 -2.38630312 +C 8.71358420 11.28372800 14.02302920 3.22071894 -0.54394439 -0.38787553 +C 11.44291160 9.71824200 11.61812480 2.06288232 0.57792388 5.54503763 +H 11.04815440 11.92408700 7.87595900 1.57584571 4.05734459 -0.47013703 +H 9.60286240 7.34898900 8.37359440 0.13602306 -0.68678169 0.04469827 +H 11.92427820 7.85830460 8.09331140 3.62364633 -3.97492067 -0.07072995 +H 8.87264460 12.77087440 8.03169140 0.76570914 1.54745961 -0.17080408 +H 7.69496660 11.71997740 7.41292100 -2.02570822 -0.15168983 -2.15415141 +H 7.85246620 11.84145720 9.04513940 -1.16329507 0.22315490 1.93326867 +H 7.09629720 9.45676200 9.31414760 -0.36637384 1.01600435 1.67931971 +H 6.90385140 9.36053900 7.65552980 0.18923832 0.24473445 -0.48260900 +H 7.33688380 7.96807920 8.56889420 0.19558483 -0.20409708 -0.04352549 +H 13.34042000 11.01174740 7.12361680 0.42522527 2.63817420 -2.64050674 +H 13.55012440 10.61218820 8.73707800 0.59575591 0.63647901 1.60834456 +H 13.75399740 9.38873640 7.55269640 0.09122625 0.14797572 -0.14559198 +H 8.97904000 10.79171380 11.95818640 -0.32883257 0.29787973 -0.07614401 +H 11.18801940 11.50666080 12.81123180 -0.08643718 0.20056945 0.00664526 +H 11.20915720 10.08477720 13.72085120 1.21724990 -1.29924178 2.60316248 +H 9.14695260 10.97176820 14.91603860 0.57400905 -0.75371180 2.22478815 +H 9.04050280 12.25882260 13.90861480 0.45658601 2.54314381 -0.34902004 +H 7.72081740 11.23793540 14.06104020 -4.38591347 -0.22069746 0.11646661 +H 11.12619360 10.08017220 10.77255120 -1.82276397 2.17800636 -4.96264722 +H 11.19447140 8.73055180 11.69867120 -0.84533370 -2.96423178 0.03734169 +H 12.54533540 9.74951060 11.66231120 -0.10165143 0.25308317 -0.01599992 +H 8.08583780 9.02220720 13.09592520 -8.23997020 -0.45916981 0.41644405 +O 8.94663660 9.05234840 13.05193800 8.13788310 0.92283757 -0.12548139 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=3.0 energy=-203.95530915 stress="-0.0012123998470468756 0.0009301706632417739 0.00015179576136778442 0.0009301706632417739 -0.0026100348773732403 5.965191275371281e-05 0.00015179576136778442 5.965191275371281e-05 -0.00205352371098586" free_energy=-203.95530915 pbc="T T T" +C 9.28026200 10.58806680 8.29766220 0.94559175 3.57935846 0.03241378 +C 8.83173580 9.30824920 8.47976520 -2.15162252 0.16393497 -0.03802575 +C 11.61489060 9.80632000 8.42031340 1.67211769 3.92657997 -0.75160962 +C 10.68907280 10.87371040 8.25927980 -2.20275666 -3.10240591 0.46059325 +C 9.75043220 8.35919520 8.60710220 3.04289434 -3.64347047 0.39864638 +C 11.15150500 8.56436860 8.57544920 -2.56426631 -0.15929294 0.10137002 +C 8.25550060 11.77313720 8.19689740 6.26606776 -0.90875798 -5.28265595 +C 7.37558960 8.94064840 8.53666880 0.33127332 3.16653153 -0.26565560 +C 13.12869380 10.16155440 8.40079240 -5.02519178 3.54776263 1.62304728 +C 10.25858700 10.31034880 12.00296660 0.05722349 2.82731629 1.77215710 +C 10.30745040 9.75042620 13.34876980 -1.31713118 -3.44034642 1.03715245 +C 11.33230260 11.35500440 11.84810940 -0.09551143 0.19030900 -0.13842683 +C 9.26220800 8.59245820 13.67748780 2.58225451 2.04158290 -3.29078812 +H 10.99439080 11.85277260 8.11874000 0.74146858 2.04392503 -0.26227587 +H 9.47521160 7.30536700 8.74161380 -0.33154849 0.10584882 0.00774468 +H 11.83776600 7.79875520 8.68454760 1.19134296 -1.97660991 0.26556986 +H 8.81974580 12.71651960 8.05124740 -0.20490692 -0.17359545 0.35374454 +H 7.73095000 11.64382660 7.27044420 -0.79188118 -0.12799252 -0.74681684 +H 7.64218160 11.82283780 8.92568520 -4.44125708 0.36202979 5.37546778 +H 6.89418500 9.49202160 9.35345000 -0.15776893 -0.10667902 0.27486814 +H 6.87353080 9.31107060 7.63891180 -0.20671011 -0.08383565 -0.32234505 +H 7.21038700 7.93140280 8.64066520 -0.34424976 -2.57498449 0.30001460 +H 13.32894580 10.95156060 7.72697300 0.21989595 0.93920408 -1.12708128 +H 13.40103860 10.54181260 9.36334180 0.31478138 0.25043114 1.05838741 +H 13.64713780 9.37841760 8.20033340 3.67566434 -5.23039875 -1.41604906 +H 10.35913660 9.57806300 11.30576980 0.41023075 -2.51053386 -2.48911009 +H 11.25078880 9.32875480 13.55681880 1.74117121 -0.63347576 0.01264238 +H 10.18455040 10.44371400 14.10515720 -0.40219395 2.20898577 1.50815131 +H 11.29397260 12.13597820 12.59344740 -0.29001196 0.31817204 0.61439406 +H 12.30053320 10.92913820 11.89151640 1.42176734 -0.72422657 0.13673904 +H 11.27892580 11.83855580 10.89665380 -0.21404168 0.45999573 -1.06726215 +H 9.37399320 7.84077620 12.93361000 0.19641610 -1.13654018 -0.80711001 +H 8.33384140 8.98587920 13.53277340 -3.02682806 1.15246572 -0.18944020 +H 9.35567780 8.18448880 14.59430400 0.52722335 -1.28069649 3.37690075 +H 8.87723660 11.18440700 11.01921920 -0.51845596 1.03893501 -3.44621607 +O 9.00202500 10.92840260 11.88707280 -1.05105085 -0.50952654 2.93086366 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=3.0 energy=-202.56800534 stress="-0.0024115548247550613 0.000367068581806134 0.0004888676378319052 0.000367068581806134 -0.0025894040682783634 0.0004842541701879264 0.0004888676378319052 0.0004842541701879264 -0.0015613895231793413" free_energy=-202.56800534 pbc="T T T" +C 9.26560820 10.60660940 7.98246620 0.20762427 0.31966667 0.04636265 +C 8.76283720 9.29661040 8.07504720 3.77018998 0.08817487 0.49105143 +C 11.53808600 9.97516420 8.42805220 2.99071803 -6.38835004 1.28142187 +C 10.69052660 10.87850300 8.16633060 -6.26588391 5.30870774 -1.73802747 +C 9.75998580 8.24677080 8.36547160 0.22065718 8.01108123 -1.02386861 +C 11.06052180 8.59242300 8.52896320 0.68467913 1.96033542 -0.11664256 +C 8.29716400 11.77096280 7.72103140 1.91141164 -3.20490000 -0.35047215 +C 7.36411340 8.98700740 7.92980620 -0.17580752 -1.46140152 1.77234704 +C 12.94827320 10.26228940 8.65073580 0.85692423 1.50918963 1.80361259 +C 9.69523020 10.63500200 12.68102840 1.24177843 -2.96349690 -3.86235006 +C 9.79961560 9.23935360 13.34806340 9.51152916 4.12191216 -1.91746642 +C 8.69620880 10.55396480 11.50969000 1.82229266 2.63677507 1.42921669 +C 10.80655440 9.30104920 14.55190340 -3.11339261 -1.18489282 -1.73835706 +H 10.97662600 11.95232140 8.06285580 -0.04941375 -0.57190667 0.07983964 +H 9.45565160 7.34965880 8.43905940 -2.19205124 -6.78317677 0.54525149 +H 11.79188900 7.86097100 8.73697800 0.91114112 -1.05638869 0.29314804 +H 8.77422360 12.66490340 7.65294160 1.74133749 2.85531509 -0.21422837 +H 7.77617880 11.61649920 6.82736640 -1.01592105 -0.32445753 -1.78058263 +H 7.59753540 11.84457060 8.46040740 -2.17343106 0.12435338 2.38665527 +H 6.79040480 9.45874760 8.71101020 -0.59661447 0.40321070 0.57475220 +H 6.98160200 9.29651780 7.02671320 -1.12878001 0.81595243 -2.44368971 +H 7.20717460 7.91264180 8.03284620 -0.19963846 -0.31029742 -0.06520933 +H 13.33472920 11.09456720 8.09191680 -0.07225606 0.90032530 -0.61364221 +H 13.20133380 10.53280720 9.71418180 -0.49778997 -0.16266257 -0.37847261 +H 13.63333320 9.50703200 8.44132180 1.04357846 -2.02700714 -0.54839830 +H 9.38205560 11.29290160 13.37029780 -1.19392776 2.87773085 2.76715641 +H 8.95913840 8.91159560 13.58599160 -7.71161627 -2.85465208 2.30488333 +H 10.26360260 8.58989660 12.61317180 -0.02354391 -0.45407453 -0.51714850 +H 8.98577160 9.87471580 10.79736200 0.93153559 -1.84688596 -1.86507414 +H 7.77023900 10.31172920 11.86893580 -2.83211017 -0.81260971 1.05496708 +H 8.59694600 11.53587060 11.04417960 -0.00107888 0.32249764 -0.27177948 +H 10.40380400 9.89996740 15.28626920 -0.99885448 1.69251023 2.00731167 +H 11.72721860 9.65309300 14.31285740 2.91627082 1.17233832 -1.14498930 +H 10.90274460 8.34743640 14.96960280 0.28392782 -1.88720671 0.78203300 +H 10.89642860 11.68768980 11.57489600 -1.81680106 8.48848809 -7.90191789 +O 11.00365180 11.08206820 12.13648980 1.01331661 -9.31419777 8.87230640 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=3.0 energy=-204.0230831 stress="-0.001422417547737069 -0.00031722714799459396 -0.0001380151146442194 -0.00031722714799459396 -0.002126044061421371 0.00030583336046642183 -0.0001380151146442194 0.00030583336046642183 -0.0016705446798141173" free_energy=-204.0230831 pbc="T T T" +C 9.27937040 10.69412740 8.05129940 1.78548567 -2.07272901 -0.14107774 +C 8.88781140 9.34068420 7.97965540 -0.20173655 -2.06125098 -0.19554240 +C 11.64476160 9.86674400 8.04694680 -1.40510585 0.98765892 -0.02525308 +C 10.65750080 10.90783000 8.08116460 0.88057213 -0.39820746 0.00340887 +C 9.83137300 8.24463200 7.93016500 2.36117397 7.76026604 0.45339013 +C 11.23525620 8.54821020 7.96511740 -4.31175820 2.15088477 0.07240018 +C 8.32817160 11.78706440 8.09443160 -1.43466074 -2.74349436 -1.80845667 +C 7.40400560 8.97849980 7.94926480 2.85116727 1.00196161 -1.25461993 +C 13.06928140 10.21350560 8.12276380 0.54139341 -1.83486386 0.45973362 +C 10.30735860 10.26948640 12.63442720 -1.95240245 1.48946873 -0.83880634 +C 8.86496160 10.40123440 13.20533940 5.15852102 -0.50778676 5.27734381 +C 10.31448060 9.26814600 11.56589460 0.63769250 -0.35200850 -0.34172323 +C 8.83746220 11.45607140 14.35190520 0.36164959 -0.47831647 -3.89765478 +H 11.01453880 11.93862400 8.13664480 0.10279032 0.11240078 0.00632854 +H 9.53284040 7.32452240 7.87874100 -1.94495009 -5.46246011 -0.31633025 +H 11.89661180 7.79572740 7.93970400 2.63321994 -2.84724921 -0.11624572 +H 8.79353500 12.66112100 8.09668740 2.12745601 4.18716439 -0.01898407 +H 7.64873060 11.75480300 7.24003240 -0.23035744 0.02891834 -0.30560102 +H 7.73402820 11.72441120 8.93367940 -1.65488212 -0.12632033 2.24757229 +H 6.94043620 9.32705360 8.78237580 -1.61221330 1.24483636 2.85678714 +H 6.91505780 9.41330780 7.12084840 -0.71704001 0.68041249 -1.34528885 +H 7.25994940 7.96130480 7.91658820 -0.27447583 -2.71029727 -0.16830734 +H 13.35981080 11.01143780 7.53854600 0.42087622 2.15971667 -1.65099791 +H 13.39835900 10.46836340 9.10419080 0.14679402 0.27874685 1.36159309 +H 13.73084660 9.39283760 7.82429980 -0.06894487 -0.33687466 -0.09699981 +H 10.51995160 11.24822940 12.16081900 0.23427195 0.30169273 0.06182852 +H 8.20051620 10.56782720 12.51371000 -3.67311553 1.10244954 -4.14926604 +H 8.67507340 9.43803540 13.66495060 -0.38272389 -0.66136508 0.18097219 +H 10.08659940 8.30139800 11.89460660 -0.52851664 -1.84799681 1.01929441 +H 9.66353660 9.43716280 10.76308260 -1.40930581 0.75666775 -1.30902371 +H 11.25135100 9.16475160 11.08402740 1.62727593 0.05639452 -0.57961001 +H 9.06131900 12.42386780 13.95711140 0.27469073 1.04919562 -0.40244643 +H 9.50548700 11.24640160 15.08531000 2.35799411 -0.84607279 2.27846856 +H 7.91820780 11.49956160 14.77028280 -3.35313801 0.17798956 1.45548505 +H 12.08179240 9.82507020 13.23181120 0.33018452 -0.08344614 -0.11406228 +O 11.22278160 9.98937240 13.64056600 0.32211802 -0.15608589 1.34169124 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=3.0 energy=-202.07882787 stress="-0.0013426247406642974 5.6784937951829595e-06 0.000382045981731005 5.6784937951829595e-06 -0.002804834680308924 0.00044094751529156757 0.000382045981731005 0.00044094751529156757 -0.0022956183246285954" free_energy=-202.07882787 pbc="T T T" +C 9.35061480 10.62689620 8.19107600 0.48009853 -2.08244054 0.54330801 +C 8.83182420 9.26502660 8.34295240 7.19225791 1.12588972 -0.37644266 +C 11.77150240 9.84527960 8.17357880 -3.90675550 -1.81052120 0.54781357 +C 10.77152020 10.81570520 8.11210580 -1.88084618 -0.29953403 0.08421491 +C 9.82229760 8.19607180 8.41003580 3.15184474 10.45320914 -1.23946761 +C 11.22628960 8.54244780 8.31659100 -0.90097285 -1.04858048 0.15637489 +C 8.35083200 11.77158480 8.21803180 4.06944271 -2.18079118 -6.43865815 +C 7.49861780 8.99501580 8.44756520 -3.29574304 0.16795174 1.05519118 +C 13.18202920 10.12803280 8.19626940 -1.73206994 -1.11687322 -2.61081503 +C 9.61841020 9.84533700 13.08579120 -2.77665568 2.40017883 -1.16916493 +C 10.13713440 10.46519040 11.74522660 3.51784878 -9.45577436 3.18559493 +C 8.11160980 9.40405620 13.02394400 3.72946709 4.90768179 -6.71439602 +C 11.58604140 10.64668240 11.81727080 1.93255342 1.88974328 0.98873065 +H 11.07051100 11.81483280 8.00962240 0.56802689 1.80265736 -0.14254907 +H 9.52443600 7.31228560 8.50197020 -2.32835777 -7.71290853 0.80352193 +H 11.91096880 7.68791880 8.36738600 0.13856600 0.03166211 0.02622150 +H 8.87118060 12.65273300 8.04047660 1.02259552 2.09798774 -0.02843028 +H 7.71030020 11.66567420 7.33884340 -0.49839122 -0.07961242 -0.12662429 +H 7.82797140 11.79960600 9.00798500 -4.06960539 0.22885003 6.20495162 +H 7.00371960 9.46251720 9.27399120 -0.37764194 0.65883374 1.10933297 +H 6.92565260 9.31357040 7.64170380 -1.21523499 0.92229787 -2.09122973 +H 7.26995880 7.99528680 8.53784640 -0.39863367 -2.76621832 0.30247629 +H 13.36512600 10.87845000 7.52244500 0.75806696 2.35723729 -1.77736296 +H 13.51462160 10.39333180 9.08337760 1.72778704 1.31901604 4.62862890 +H 13.69592620 9.30514820 7.84246780 1.48093682 -2.07770082 -0.61397676 +H 10.15772200 9.01237500 13.32968460 1.98904866 -2.54609024 0.64529366 +H 9.97136540 9.69465800 10.99181140 -0.44742890 -0.09978504 -0.45634830 +H 9.66901240 11.23226420 11.54643640 -4.87460757 7.99850516 -2.06892483 +H 7.55037320 10.28345600 12.62274940 0.00093726 -0.33888353 0.49295242 +H 8.03433700 8.68416520 12.27186080 -0.25283409 -1.68621323 -1.33049433 +H 7.77247380 9.10152780 13.84621300 -2.87685712 -2.52726520 7.05405356 +H 12.22211840 9.79454160 11.93418620 0.06159180 -1.30649895 0.20576115 +H 11.91157080 11.32911060 12.63764500 -0.36241697 -0.18159566 -0.09739977 +H 11.99119120 11.11790720 10.94753760 0.18374856 0.57139520 -1.13913614 +H 9.45769200 10.52525760 14.90798720 -0.53030012 -0.53317530 1.39715132 +O 9.78941060 10.84916180 14.08664300 0.72053426 0.91736520 -1.01015261 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=3.0 energy=-202.1761598 stress="-0.0020187070688779834 0.0013025612425663477 0.0010545354975635406 0.0013025612425663477 -0.0028348586423212903 0.00011433642684695454 0.0010545354975635406 0.00011433642684695454 -0.0019494786276686633" free_energy=-202.1761598 pbc="T T T" +C 9.35055200 10.64609520 8.07266600 -2.18401981 -2.44497431 -0.40069264 +C 8.82407840 9.29006840 7.88228660 3.74822293 0.66371370 0.24886984 +C 11.61369880 9.94446800 8.12795580 6.03604461 -8.04899085 -0.38716187 +C 10.74426380 10.83792720 8.18398360 -6.33596402 6.27897879 0.26144082 +C 9.83752480 8.23618600 7.81120560 -1.08771565 4.27938204 0.39147015 +C 11.14866880 8.55991780 7.92513300 1.45126195 2.03845506 0.40339624 +C 8.33444020 11.77292840 8.16270280 1.38586043 -0.90514016 -0.50363804 +C 7.41258180 8.91760180 7.78643280 1.45465542 3.86673746 -1.12231457 +C 13.13362500 10.21768300 8.30265260 -2.87594863 -1.07241722 0.60819828 +C 9.83374220 10.77353220 13.26815460 1.65605526 0.96278410 0.16933090 +C 10.58036100 9.78348860 12.34369740 -3.38699486 0.25621841 0.83287671 +C 10.78745660 11.70490860 14.11196320 3.09515628 -6.27181115 -6.90281562 +C 9.58863900 8.90754680 11.54654220 7.87791742 4.80765067 -5.57455234 +H 11.00267300 11.87433500 8.30648780 0.43066945 0.78727759 0.17555299 +H 9.53472040 7.27383700 7.68198440 -0.88936834 -2.94277496 -0.39591789 +H 11.89997720 7.80708460 7.89069880 0.69376519 -0.81233749 -0.07060614 +H 8.82187440 12.72000560 8.24877520 0.43299054 0.97020768 0.08338160 +H 7.69120380 11.79297020 7.30137720 -0.45126358 0.03399204 -0.80273018 +H 7.69515100 11.64354400 8.99796000 -0.83693753 -0.17059028 1.25689591 +H 6.93041140 9.25751260 8.62302140 -1.65993942 0.72005881 2.57958617 +H 6.96398400 9.47350740 6.98229780 -0.55822046 0.31429536 -0.85860616 +H 7.27497160 7.94829760 7.64660960 -0.66061091 -4.57768764 -0.60004659 +H 13.39398340 11.00825760 7.70408720 0.77261503 2.36122825 -1.59308924 +H 13.36634720 10.46025100 9.31314560 0.21268363 0.25357148 1.18144884 +H 13.71974880 9.40287640 8.00458060 0.91972134 -1.60100017 -0.43718303 +H 9.30007320 11.43739660 12.61860320 -0.97846605 0.70185389 -0.78685227 +H 11.25446960 10.30583860 11.74629340 1.12560533 1.15942752 -1.47260560 +H 11.14380420 9.19198460 12.96375500 1.70097892 -1.86929907 1.78221996 +H 11.38922120 11.06370120 14.65878340 1.31006953 -1.39337838 1.69005467 +H 11.47784160 12.19481380 13.44433820 0.29169902 0.61767286 -0.55857111 +H 10.33626960 12.31333280 14.63797460 -4.69420006 6.17598297 5.33532793 +H 9.09031600 9.55777000 10.87624260 -1.08537630 0.81083127 -0.85759581 +H 9.00801660 8.42357880 12.06680020 -6.06037722 -5.16593756 5.58346182 +H 10.19468180 8.27570160 10.85190020 -0.40042338 -0.07413821 0.46982241 +H 8.56877840 10.63122260 14.63625340 -5.29315652 7.34599514 6.95410875 +O 8.95462920 10.09363480 14.12711600 4.84301046 -8.05583763 -6.68246487 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=3.0 energy=-204.65354711 stress="-0.0013651945619502577 0.00026632302235626284 0.0002741535073584317 0.00026632302235626284 -0.002135557425804625 -0.00036439612363615883 0.0002741535073584317 -0.00036439612363615883 -0.0018242417172088098" free_energy=-204.65354711 pbc="T T T" +C 9.29913360 10.66909200 8.20746660 -0.03667154 -1.62775562 0.17540466 +C 8.88260060 9.29360540 8.26698220 -2.90985228 3.37136640 -0.12181040 +C 11.61381560 9.93088340 8.42533200 1.08447274 -2.60148530 0.43732228 +C 10.65595160 10.90671160 8.28831060 -0.31933222 -0.53017153 -0.04021821 +C 9.78923160 8.33174040 8.38795240 3.19333017 -0.34183232 0.21152114 +C 11.16885940 8.57049200 8.47460000 -0.67819681 2.96038754 -0.31073510 +C 8.32006820 11.77393220 8.09121840 1.72894404 -0.25619518 1.50745979 +C 7.37332120 9.00411880 8.23165140 5.03409535 -1.45172944 -3.89082889 +C 13.11126820 10.23976600 8.60156820 -2.12709506 -1.33423745 -0.58860448 +C 9.46851340 9.97038360 12.71918820 1.71003285 -1.59633628 -1.16291157 +C 10.80310040 10.14532160 11.97841800 0.51246539 0.88083565 1.80419768 +C 8.35363900 10.24010940 11.84337260 -1.40392571 1.39890324 -1.96077015 +C 12.03871960 9.75580620 12.82816020 -2.88271953 0.60574558 0.74509152 +H 11.00534240 11.88324940 8.25215880 0.55554388 2.21597005 -0.06981639 +H 9.52028360 7.34478160 8.43745760 -1.05203251 -2.67073787 0.11359430 +H 11.87611480 7.80081740 8.57455740 0.89732270 -1.23485896 0.15914528 +H 8.82298540 12.70926420 8.01859060 0.54434977 1.10413791 0.05007937 +H 7.75719420 11.67114040 7.25052720 -1.96725333 -0.36739641 -2.75283280 +H 7.65454120 11.80319060 8.92168920 -0.78505397 0.06354618 1.03717622 +H 6.87353480 9.45704560 8.91363300 -3.34249701 3.19028827 4.75393091 +H 6.99465380 9.26541620 7.28220880 -0.67957988 0.62491214 -1.46390849 +H 7.24587820 7.98443200 8.29660300 -0.46823836 -2.66190331 0.39429479 +H 13.38298680 10.99970320 7.94605260 0.65131573 1.76726678 -1.32889544 +H 13.32637540 10.54562680 9.58214780 0.33348681 0.52342400 1.74843249 +H 13.72310180 9.39025880 8.35951180 0.35491505 -0.76328752 -0.08477621 +H 9.40690000 8.92691120 13.04317160 0.05805665 -0.73267601 0.13478646 +H 10.78292060 9.60061500 11.07413360 -0.06177830 -0.82229546 -1.27893308 +H 10.88037300 11.21282520 11.72437780 -0.03907555 0.12463005 -0.15421517 +H 8.33565440 11.26514980 11.42715460 0.36461080 0.06327009 0.17679118 +H 8.28630700 9.60948680 10.98367440 0.30694990 -0.85476685 -0.85108488 +H 7.40066820 10.13717180 12.29378900 -1.32822465 -0.22839937 1.06564790 +H 11.97223520 8.72799780 13.07961220 0.03486385 -1.46357618 0.30652399 +H 12.04366640 10.30279160 13.77324240 0.03241732 0.24779870 0.13678317 +H 12.91620700 9.92441460 12.32438460 2.41994107 0.49626531 -1.39300427 +H 8.67619300 10.75498120 14.26740700 -2.58213777 -0.16554205 1.42630652 +O 9.47013360 10.78663700 13.80124680 2.84655042 2.06643520 1.06885586 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=3.0 energy=-203.71371198 stress="-0.0017261739586607258 0.00019246372465853923 0.0002745309688643286 0.00019246372465853923 -0.0024103119155937697 0.0006825755886101617 0.0002745309688643286 0.0006825755886101617 -0.0005311783476000651" free_energy=-203.71371198 pbc="T T T" +C 9.38411660 10.69618500 8.33837840 -1.79748535 -2.57101699 0.13450904 +C 8.89170600 9.30443180 8.40621120 2.06612347 3.02482092 -0.19297591 +C 11.73090580 9.95065220 8.39851540 -5.06626930 -1.42380794 -0.27165909 +C 10.70555580 11.00942720 8.32895080 2.03902059 -5.68506833 0.40032070 +C 9.86163780 8.33220200 8.45847480 -2.63582358 -0.45177883 0.06624218 +C 11.16344020 8.59359800 8.45274620 3.00453020 4.52521774 -0.14456780 +C 8.38410980 11.74190000 8.28509300 -1.78375759 1.42499271 -1.22664406 +C 7.48392920 9.03077540 8.40335900 -1.97920509 0.14194629 0.65372179 +C 13.14913980 10.18844020 8.39201820 -3.25248532 4.63997876 3.89578802 +C 9.49566860 10.64215120 12.55510340 -2.16926743 -4.14938846 2.31040436 +C 10.73628020 10.06343620 13.10309200 3.36421491 0.28026186 0.01764263 +C 8.48739220 10.84334360 13.73084200 1.85116246 4.09994651 -3.42922723 +C 11.91212740 9.89875080 12.03558960 -2.22680884 -5.56034924 3.87893831 +H 11.01502640 11.95376920 8.28112040 1.21729678 4.14305595 -0.22549058 +H 9.49851580 7.33076720 8.51849940 -0.08655911 -1.07999771 0.02848441 +H 11.84554700 7.83130680 8.50217860 1.83136128 -2.14420082 0.11061779 +H 8.79907940 12.72980460 8.23467260 0.69696505 0.85227012 -0.06776612 +H 7.67532920 11.73039860 7.40458340 0.59508389 -0.43288117 0.34061164 +H 7.69563780 11.81297660 9.11255100 -0.36939914 -0.43318521 0.89023487 +H 6.90308760 9.48226120 9.22321240 0.29704673 0.29547751 0.29348158 +H 6.92743720 9.34846680 7.53900660 -0.10938301 0.54798780 -1.01274032 +H 7.23331980 8.00126280 8.48140980 0.09361699 -1.47447620 0.12547041 +H 13.33887620 11.01199800 7.81021080 0.84660306 2.18314242 -1.82034847 +H 13.43550900 10.52084300 9.40942420 0.26749748 -0.19334586 0.03810494 +H 13.66828540 9.43871860 8.13888820 4.13821846 -5.90094533 -1.98880827 +H 9.69638800 11.49261000 12.04171800 0.39814389 3.10998921 -1.76496561 +H 11.17385960 10.71160140 13.89642840 -0.34456249 0.14234712 -0.14749577 +H 10.59667940 9.11544620 13.61833060 -0.41783692 -0.44218567 -0.06814883 +H 8.29702480 10.02008660 14.24661060 -0.71688532 -3.95518652 2.24978462 +H 8.88508980 11.62834900 14.36403640 0.20366123 0.25840110 0.52499943 +H 7.59969260 11.24508580 13.29641540 -1.17290111 0.25223175 -0.29476730 +H 12.12141660 10.73317460 11.59331580 1.37424105 5.22059586 -2.74713847 +H 11.58034200 9.14926560 11.32830140 -0.10663519 -0.22553160 -0.69147895 +H 12.80066620 9.43815100 12.50621120 -0.08204903 0.36528924 0.04437095 +H 9.35498700 9.54990920 10.91777740 2.15819572 -0.37064415 -3.28019475 +O 8.85989120 9.64848160 11.67594940 -2.12566941 0.98603717 3.37068987 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=3.0 energy=-204.39861977 stress="-0.0009410609669532885 -6.303142780199531e-05 0.00014811868861343456 -6.303142780199531e-05 -0.0033988662980744956 0.00017481173196757212 0.00014811868861343456 0.00017481173196757212 -0.001129582760417721" free_energy=-204.39861977 pbc="T T T" +C 9.28966640 10.53505020 7.92530580 0.73047054 6.55886547 -0.16407282 +C 8.88789220 9.29241120 7.89083160 -1.10941106 -5.58348853 0.00440527 +C 11.61299080 9.83671460 8.26893400 1.13084650 4.97562477 0.07952321 +C 10.62545760 10.87651960 8.09977300 1.80290383 -1.87114465 0.39326240 +C 9.87020320 8.26860920 8.04161140 -1.50636035 0.60109058 -0.26386659 +C 11.20286000 8.58430120 8.22457120 -1.86255936 -2.58926936 -0.24796573 +C 8.31577300 11.74761820 7.78460420 0.96173845 -3.17521870 2.27589362 +C 7.42455420 8.91345300 7.74432020 1.11285124 1.22464336 1.08261272 +C 13.09396300 10.19489900 8.52731980 -4.03821857 2.03099132 -0.81799182 +C 10.04554180 10.50221660 13.53220300 1.39652416 3.02052434 -2.27228237 +C 9.93796140 10.42597660 11.97934840 -1.19234856 -0.71683122 2.30973808 +C 11.31278960 11.29660980 13.97389820 -0.63764126 -3.54919764 -0.39862996 +C 8.63173240 9.83644360 11.51772040 3.05654389 -2.07508746 -1.42237892 +H 10.98410060 11.89096000 8.14716540 -0.12500728 0.58762567 -0.05976215 +H 9.51935860 7.24216740 8.00500800 0.11188154 -0.29756621 0.03706777 +H 11.86585680 7.78402440 8.32726740 1.33880795 -1.36638395 0.22263804 +H 8.79078700 12.65178840 7.74913880 1.64844791 2.46363004 -0.21805168 +H 7.71854620 11.63380380 6.96702080 -1.88623833 -0.30004994 -2.59239928 +H 7.67361280 11.77856260 8.65070540 -0.58089451 -0.04323266 0.64542084 +H 6.84184880 9.36629300 8.55182080 -0.16481431 0.00451332 0.29145101 +H 7.02431920 9.31436340 6.85433140 -0.62804284 0.54262609 -1.46481153 +H 7.27023620 7.87278140 7.75238120 -0.15941385 -1.61042013 0.05000507 +H 13.40514900 11.01840980 7.92581600 0.27411715 0.85859727 -0.79917084 +H 13.21710400 10.50243080 9.51051220 0.22907198 0.62150909 2.33868850 +H 13.68885580 9.42033820 8.35545220 2.71462401 -3.62951933 -0.83540305 +H 9.21618100 11.09948920 13.82706080 -1.44240967 0.80500775 0.68185571 +H 10.09031080 11.36873660 11.57476300 0.19156635 2.31658924 -0.78242942 +H 10.75352620 9.86621100 11.66530080 1.77960158 -1.53522606 -0.86969696 +H 12.19223420 10.76795660 13.61849080 0.48275672 -0.27949379 -0.08091884 +H 11.34245280 12.23737480 13.60248320 -0.10386102 3.28642157 -1.38755626 +H 11.35517960 11.35663400 15.02531660 0.09829367 0.03075351 1.72274453 +H 7.84792860 10.39403380 11.78423260 -3.35749656 2.45972957 1.14962675 +H 8.50792600 8.85050260 11.93342300 -0.13694015 -0.72067181 0.27746874 +H 8.64006020 9.72747680 10.43123480 -0.07138857 -0.02184003 -0.21713014 +H 10.01425380 9.29835660 14.97118800 0.03307516 -0.11539965 1.88349575 +O 9.99369880 9.25830520 14.03364760 -0.09107640 -2.90870185 -0.55137966 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=3.0 energy=-203.26936242 stress="-0.001557191977220493 -0.0007102712991978269 0.0006407562166819006 -0.0007102712991978269 -0.0009911207537200884 -0.00020157303246551032 0.0006407562166819006 -0.00020157303246551032 -0.0019282257835327916" free_energy=-203.26936242 pbc="T T T" +C 9.33659380 10.62091840 8.09695740 -3.43372043 -1.06291861 0.24241775 +C 8.84789500 9.27807260 8.22063900 1.27660073 -1.04355150 0.60491939 +C 11.70514600 9.89747540 8.47009980 -5.43778059 -0.85334106 -0.89305624 +C 10.64681760 10.88421820 8.21082380 3.74143703 -1.33645723 0.61022643 +C 9.79403820 8.19836080 8.45527540 1.69642975 9.23489449 -0.99638722 +C 11.15719720 8.56613080 8.56199500 -0.40753967 2.02710661 -0.27658152 +C 8.27021820 11.73878700 7.92170300 8.61636393 -1.41011725 -7.98720658 +C 7.36948280 8.97701260 8.18180200 2.48144963 -1.69080890 -1.01304836 +C 13.09811200 10.26229100 8.60708800 -1.10212609 -2.40144347 -0.12336432 +C 10.52665860 10.20297220 12.75293800 3.64548399 1.10629404 2.84184514 +C 9.37102060 9.74753900 12.02130340 -0.88720237 1.67085532 -1.25872949 +C 11.40607380 9.02924020 13.35475120 1.28463376 2.74207311 -2.64432590 +C 8.50188700 10.90644160 11.50421740 0.93876190 -2.57466096 -1.38984578 +H 11.00138400 11.87625960 8.12746960 0.25086056 1.48353718 -0.14080040 +H 9.49458280 7.29373800 8.53427560 -1.98851199 -6.31108594 0.58159247 +H 11.84188320 7.81036020 8.72528540 1.61943652 -1.90417146 0.40300313 +H 8.82606560 12.65593860 7.76408520 0.08127164 0.65197450 0.24476504 +H 7.77984660 11.58455200 6.97759740 -0.66921382 -0.24659659 -0.67245059 +H 7.67110960 11.80381020 8.59878640 -7.03975909 0.69671926 8.13810342 +H 6.83540280 9.46171860 8.91266480 -1.46284104 1.30827871 1.98265562 +H 6.99341140 9.23219580 7.23275820 -0.84889517 0.62001663 -1.52609120 +H 7.23741580 7.89973780 8.26071080 -0.20874465 -0.34724508 0.26021324 +H 13.37774640 11.01139580 7.99206920 0.98220893 2.73876803 -2.24646336 +H 13.26978140 10.53301080 9.57303400 0.74011927 1.09610140 3.17896501 +H 13.70014420 9.41508420 8.43335780 1.11415680 -1.27202406 -0.39003871 +H 11.20839060 10.85592460 12.13432280 -0.44431804 -0.48901567 0.00322278 +H 9.72833300 9.16978380 11.19630000 0.28957692 -0.65147741 -0.89398349 +H 8.80731380 9.12353840 12.63745920 -1.29782576 -1.37419904 1.23738468 +H 10.83587340 8.43500500 13.95742500 -1.64414557 -1.83222753 1.79362390 +H 11.82201400 8.47927360 12.50485840 0.01105703 -0.42197644 -0.08678484 +H 12.27937140 9.43033000 13.89804420 -0.22833450 0.04252274 0.07391154 +H 9.06345700 11.54664060 10.88068240 0.93361608 0.94823611 -0.89367629 +H 8.11606180 11.44714920 12.26748520 -1.30760208 1.82878655 2.67937548 +H 7.69622380 10.52231540 10.90284240 -0.65269913 -0.30490976 -0.39692714 +H 10.83768620 11.36664100 14.36694540 4.73180885 1.68195074 2.60186739 +O 10.14142860 11.06256440 13.90887760 -5.37401331 -2.34988746 -3.64833097 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=3.0 energy=-138.43364059 stress="0.000168724082283151 -0.00017942830164158641 3.636081019014705e-05 -0.00017942830164158641 -0.0021871035093810804 0.00012622821190526264 3.636081019014705e-05 0.00012622821190526264 -0.0016187698761357435" free_energy=-138.43364059 pbc="T T T" +C 9.27534380 10.74944120 9.60416220 0.71033623 3.91498161 -0.43555549 +C 8.76794260 9.47077680 9.58834120 1.34561299 -1.12846482 0.16422539 +C 11.60590440 10.02795440 9.59858600 1.84503587 2.52735670 0.01964238 +C 10.68357320 11.07957760 9.60953280 -2.99874725 -4.58125891 -0.02551097 +C 9.72959760 8.47702980 9.58763000 2.44641101 -0.00835479 -0.01382337 +C 11.16260980 8.77248240 9.58607980 -3.71127616 -3.00819235 0.00772722 +C 8.29772420 11.96587940 9.55084440 3.09480152 -1.76648261 2.43166982 +C 7.34076420 9.11246860 9.59392000 1.59357663 7.55986241 0.60992699 +C 13.10111140 10.32691480 9.61543240 -1.29980066 -2.05486490 0.43076657 +H 11.00832680 12.03052280 9.61287660 0.91573677 3.54283369 -0.00205799 +H 9.42497040 7.43991540 9.57597960 -0.05485934 -0.44947861 0.00567045 +H 11.80542520 7.91292160 9.58398640 0.59585829 -0.38893777 -0.02608289 +H 8.83486540 12.87988340 9.60365900 0.69259725 1.08073938 -0.21413812 +H 7.69133600 11.93560040 8.74955500 -2.27780665 -0.08437953 -3.11167804 +H 7.71473980 11.93973800 10.43296000 -1.10837174 -0.03881710 1.23183692 +H 6.86753360 9.59010640 10.43181120 -0.53360642 0.21517067 0.89298360 +H 6.88597260 9.57479220 8.76910980 -1.01343413 0.59372027 -1.63073474 +H 7.17952100 8.18928320 9.59869940 -1.32536232 -8.03231200 0.03826342 +H 13.31260960 11.19705600 9.10503200 0.57064768 2.20405285 -1.29526743 +H 13.44201720 10.43225620 10.62151140 0.36607254 0.17351107 1.12371890 +H 13.67240140 9.50996540 9.17763780 0.13426966 -0.26398937 -0.20689741 +H 9.29908660 9.62586460 13.01019180 0.57139376 0.50384907 -0.09951234 +H 10.16777140 10.30527500 12.04020020 1.90294986 0.15752936 -9.90549407 +O 10.00916360 10.29452360 12.87294300 -2.46203537 -0.66807434 10.01032120 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=3.0 energy=-138.00377018 stress="-0.0012669862820657133 -0.0005032169422104203 -0.00014074403974725631 -0.0005032169422104203 -0.001345641867451222 3.5183493048259066e-05 -0.00014074403974725631 3.5183493048259066e-05 -0.001841495907315639" free_energy=-138.00377018 pbc="T T T" +C 9.27798120 10.77406600 9.58200960 1.86528013 2.98664491 0.10646407 +C 8.84949600 9.45240660 9.58893320 -0.66801020 1.44551074 -0.19928959 +C 11.59410200 10.04715260 9.57341780 0.52281772 0.53508525 0.18679168 +C 10.70734380 11.14179720 9.58770820 -3.27143360 -8.58481246 -0.09872546 +C 9.84874500 8.45765020 9.57737640 -7.32563532 -0.21707760 0.05236708 +C 11.08661340 8.69952660 9.56903820 6.93415556 3.11356467 -0.00957555 +C 8.36669500 12.02886720 9.59993760 -1.40896258 -6.00993872 -0.71091406 +C 7.33974600 9.18670940 9.57587740 3.51700886 0.24721913 0.31343199 +C 13.10295640 10.31870480 9.62468600 -2.26369983 -1.59370391 -2.62699461 +H 11.01140180 12.05903080 9.58048140 1.75142564 5.65528087 -0.01067299 +H 9.43872020 7.49893040 9.58424860 -0.35560775 -2.07623578 -0.01259609 +H 11.80513600 7.91848480 9.56464220 0.81845927 -0.85619333 -0.01216163 +H 8.83128440 12.89387680 9.59387360 2.58187098 4.28345480 0.02344243 +H 7.70151240 11.94243180 8.76401900 -0.58865402 0.22665339 -1.00760343 +H 7.71722220 11.92572680 10.41858780 -1.05075889 0.18588186 1.65903812 +H 6.89693820 9.57125640 10.42333140 -1.11722294 1.15401767 2.19520275 +H 6.87197780 9.58542080 8.75197900 -1.14046104 1.07398763 -2.27148686 +H 7.19423400 8.17433500 9.60711540 -0.58645041 -2.98212574 -0.08896909 +H 13.31981220 11.19927660 9.09298260 0.39555151 1.48958627 -0.86588904 +H 13.43156140 10.43186140 10.57126240 1.16928421 0.36857408 3.57887060 +H 13.66828480 9.51669700 9.16393200 0.23488094 -0.45746547 -0.20457241 +H 10.82702920 10.17881660 12.99250780 1.34099025 0.10880149 0.77480522 +H 9.87732920 10.09806140 11.98388140 -0.82340894 -0.09661755 -8.83823585 +O 9.89519940 10.10321320 12.84354760 -0.53141955 -0.00009220 8.06727273 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=3.0 energy=-138.74371481 stress="-0.0006606618310729504 -0.0003717614164801574 3.9438791691049e-05 -0.0003717614164801574 -0.0015918398988536784 -8.047743820879002e-05 3.9438791691049e-05 -8.047743820879002e-05 -0.001133290441532824" free_energy=-138.74371481 pbc="T T T" +C 9.25986820 10.84973400 9.56936860 -1.22260358 -3.13150696 0.34900973 +C 8.79120660 9.46759360 9.58350440 3.30132548 -0.54384295 -0.13133488 +C 11.65628460 10.01763380 9.57271900 -3.30180639 0.49131215 0.11691000 +C 10.58797000 11.02822360 9.55790260 4.31791105 0.04002015 0.02106485 +C 9.74564780 8.37164140 9.58395980 1.71805792 7.04456077 -0.04565452 +C 11.15847760 8.73197780 9.58237800 -1.98007988 -1.00768811 -0.00926055 +C 8.29422880 11.95536200 9.62748440 1.66566259 -0.93840387 -0.16187924 +C 7.39319920 9.17687740 9.59638360 -0.70399996 1.31697353 -1.84543465 +C 13.10502380 10.31517980 9.64534860 -3.17348841 0.28868016 -2.51306900 +H 11.00736020 12.02564380 9.55221240 -0.14118764 0.73472708 0.01450926 +H 9.42620400 7.42279900 9.59700540 -1.10465470 -3.65477265 0.02932402 +H 11.82218320 7.90532140 9.59493720 0.96683381 -0.93274835 0.02579654 +H 8.81161400 12.85262200 9.59294880 1.09499695 2.16386381 0.17401832 +H 7.71751520 11.93947900 8.77985020 -1.96678678 -0.07043400 -2.33368710 +H 7.68236880 11.92289440 10.45897860 -1.50216928 -0.10627524 2.04393348 +H 6.90174520 9.57717140 10.40776640 -1.25404689 1.22061947 2.30885663 +H 6.85675300 9.58682120 8.73332120 -0.04156848 0.20582155 -0.35948402 +H 7.18399020 8.17979560 9.60475080 -0.49559494 -3.19377085 -0.01519286 +H 13.31607020 11.17746860 9.10457400 0.51655764 2.02367881 -1.03239708 +H 13.42268000 10.41918540 10.57316360 1.54336340 0.57980875 4.70981299 +H 13.62235740 9.56360920 9.19597600 1.73839407 -2.50672171 -1.33110870 +H 9.97273900 9.38410700 12.01055900 0.04440757 -0.44524409 -0.48484898 +H 9.89668560 10.74972120 12.55392760 -0.04750774 3.35165034 -0.94479468 +O 9.91355220 9.87882280 12.83541940 0.02798418 -2.93030778 1.41491044 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=3.0 energy=-138.80733283 stress="-0.0006686131017597233 -0.0005328390134501706 -0.00017153464632555448 -0.0005328390134501706 -0.0028570062754469574 -5.372036945403916e-05 -0.00017153464632555448 -5.372036945403916e-05 -0.0012045750480595204" free_energy=-138.80733283 pbc="T T T" +C 9.31951580 10.78403140 9.61544820 3.62451458 4.12651924 -0.04307079 +C 8.88925960 9.56760160 9.60217980 -1.18116399 -7.67822164 -0.21836808 +C 11.64808660 10.00284520 9.58714760 2.70828271 3.98538805 0.06497340 +C 10.74147060 11.01582160 9.59994660 -2.21746671 -0.04948780 0.08348968 +C 9.87349180 8.46103260 9.56835560 -2.27354940 3.72618661 0.10739946 +C 11.19345160 8.77718580 9.56512920 -0.47888734 -5.92450298 -0.06934145 +C 8.41380540 11.90557260 9.64244220 -2.04941424 1.67674823 0.38618342 +C 7.41055720 9.18842600 9.60624940 2.07870087 1.45226769 0.34164423 +C 13.13203220 10.30860460 9.62549400 -2.61822605 -0.51268561 -1.23676283 +H 11.03972120 12.02014020 9.61741820 0.64285479 1.60170823 0.00966938 +H 9.47500260 7.50477280 9.55533840 -0.45778921 -2.07663476 -0.03088219 +H 11.85305820 7.89512380 9.55141440 0.29565793 0.32177137 -0.01145408 +H 8.86160580 12.88469080 9.62510620 0.74595671 0.56048532 0.00764403 +H 7.69493760 11.94540920 8.81473540 -0.06207011 -0.32663188 -0.33767869 +H 7.74917480 11.94203100 10.53239380 0.22281600 -0.28901512 -0.00009597 +H 6.92834280 9.56463680 10.46502020 -0.70032068 0.64445695 1.48600650 +H 6.89594540 9.60874900 8.79960560 -0.87901300 0.95559972 -1.71116009 +H 7.22120500 8.17627240 9.57437440 -0.08426649 -2.64670812 -0.03983903 +H 13.35521600 11.17840780 9.10319300 0.38430174 1.95382273 -1.14350909 +H 13.45694080 10.43226620 10.57803340 1.06644426 0.37523429 3.32606216 +H 13.67712600 9.54127260 9.19358100 1.24359191 -1.86102906 -0.96991097 +H 9.78945840 9.99824980 12.00470620 -0.15130894 -0.18103809 -5.77441160 +H 10.68556800 10.04164260 13.13875920 2.18762402 0.04683815 0.74585253 +O 9.78823920 10.02339280 12.89310300 -2.04726937 0.11892848 5.02756007 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=3.0 energy=-138.65053831 stress="-0.0004562413784536482 5.277175993105092e-05 -0.0002499644139108886 5.277175993105092e-05 -0.0012779117691641704 -0.0001615240333932602 -0.0002499644139108886 -0.0001615240333932602 -0.0018567909313984168" free_energy=-138.65053831 pbc="T T T" +C 9.27441940 10.72136940 9.64405920 2.19006123 3.63098196 -0.47855579 +C 8.86140780 9.43087600 9.65092960 -1.88261517 0.25721943 0.08130651 +C 11.61157480 9.95793620 9.63174980 2.80219427 0.55582361 -0.22686903 +C 10.73186560 10.97738400 9.62485280 -3.89643856 1.31312370 0.08181343 +C 9.83521280 8.44846600 9.66191940 -1.94591840 -1.81945271 0.07218782 +C 11.16632920 8.64142920 9.65216960 -1.10646375 3.06043991 0.00055217 +C 8.29506500 11.96010500 9.58536180 5.14363934 -1.53125240 3.67560687 +C 7.34773200 9.17424160 9.64860740 2.33658230 -0.38321476 -1.17664127 +C 13.11129880 10.33224840 9.59836820 -1.61268092 -2.90861075 1.25946592 +H 11.02812820 12.03827300 9.60748160 0.14999822 -0.34668761 -0.01823783 +H 9.42983040 7.45042700 9.68179120 0.04337824 -0.78804976 -0.00302144 +H 11.81253060 7.87878580 9.65465140 2.52734867 -3.04511046 0.00024280 +H 8.85102760 12.88707780 9.62201900 0.38623964 0.40432418 -0.19722784 +H 7.71410280 11.92432820 8.80788980 -3.45165961 -0.20782540 -4.69727659 +H 7.72436420 11.93851200 10.46403080 -1.25497862 -0.02613590 1.54159957 +H 6.85812300 9.59898100 10.45743920 -0.91831801 1.01740791 1.96005437 +H 6.88325780 9.56563180 8.76499380 -0.29542052 0.38408597 -0.87293847 +H 7.17627860 8.13604480 9.66214040 -0.40814575 -1.69405546 0.04425126 +H 13.32385840 11.18827560 9.07020440 0.39314678 2.18535183 -1.39715070 +H 13.46707900 10.42866740 10.61145440 0.29066926 0.27223688 0.75908111 +H 13.65067320 9.48582620 9.19785360 0.51247174 -0.35349576 -0.44607278 +H 9.65019940 9.64267240 12.04222760 -1.04999767 -1.56880297 -10.21942546 +H 10.65616520 9.87804420 13.03792320 0.88353795 0.12531397 0.26844194 +O 9.72451120 9.77105400 12.87406100 0.16336934 1.46638458 9.98881343 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=3.0 energy=-139.28961603 stress="-0.00036755229252188074 -0.00010179825862055171 -0.00020615775795996438 -0.00010179825862055171 -0.001406614452328426 -0.00029577239103849995 -0.00020615775795996438 -0.00029577239103849995 -0.0009835337811964658" free_energy=-139.28961603 pbc="T T T" +C 9.25282200 10.86349480 9.61513140 -0.75918780 -1.51338401 -0.34971959 +C 8.76206180 9.50097400 9.62086380 2.59383626 0.27119283 -0.06041902 +C 11.58172800 10.07478900 9.62373080 0.78346892 -0.16254311 0.05824808 +C 10.63062520 11.08281580 9.61853300 -0.49352911 0.02924252 0.01055352 +C 9.76566640 8.47612000 9.61985260 -0.27985334 3.46199687 0.01479373 +C 11.13639720 8.77255720 9.61850880 -2.66424501 0.96135600 0.02771087 +C 8.25912240 11.99196620 9.56495200 4.43442713 -0.75031525 5.09066824 +C 7.32725000 9.15515140 9.62573940 0.09534257 3.04436085 -0.34432386 +C 13.06341120 10.35213980 9.66494960 -1.34738172 -0.43781745 1.25477403 +H 10.98408840 12.09026120 9.61320860 0.22650651 0.99037457 -0.03118832 +H 9.42186720 7.50954100 9.61866500 -0.64717982 -2.62971589 0.00051614 +H 11.76970260 7.97410500 9.63737400 2.09497855 -2.17196445 -0.00129914 +H 8.78350560 12.90902260 9.62669220 0.62813066 1.37038843 -0.22881483 +H 7.67470940 11.96101620 8.80853160 -4.12211320 -0.22109957 -5.42841462 +H 7.68512260 11.95537020 10.46642520 -0.89487928 -0.06599641 0.87338210 +H 6.85616220 9.59537820 10.50289040 -0.33345928 0.01559174 0.43707939 +H 6.82824300 9.64180920 8.76733820 -0.09260826 -0.20564405 -0.01133761 +H 7.16465740 8.14353560 9.60200220 -0.49632564 -2.75163854 -0.06132878 +H 13.29273920 11.24148400 9.18056700 0.49413926 2.01539021 -1.07557673 +H 13.42102580 10.45015160 10.68753160 0.06248983 0.03935654 0.52802997 +H 13.63729740 9.58749020 9.22178200 0.72196570 -1.28659307 -0.72369563 +H 10.00997080 9.34475420 12.05302220 0.02498266 -2.98955414 -5.15244721 +H 10.16615460 10.68306660 12.58854220 -0.00504150 0.06726232 0.18534816 +O 9.99846300 9.75882660 12.83828340 -0.02446409 2.91975306 4.98746112 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=3.0 energy=-138.46670371 stress="-0.0010750996972730261 0.0007835708583571413 0.00011356186804745067 0.0007835708583571413 -0.002083309016413779 -0.00017507771387897163 0.00011356186804745067 -0.00017507771387897163 -0.0015115290777310037" free_energy=-138.46670371 pbc="T T T" +C 9.28390180 10.76982820 9.56866540 2.78565427 -1.68736956 -0.13376061 +C 8.89549740 9.40576400 9.57518440 -2.54471902 3.86544666 0.07446437 +C 11.58083520 10.05190140 9.57533600 5.68321830 -5.71491038 -0.05565312 +C 10.72222640 10.99684280 9.55551460 -6.33328594 2.22573024 0.02437379 +C 9.84991140 8.44571180 9.58259580 -0.53419825 -1.03864708 0.03871117 +C 11.17713300 8.65544140 9.58945660 -0.33539421 4.17044907 -0.05032754 +C 8.38207280 11.89678400 9.57301440 -0.48444353 0.73430919 1.12156050 +C 7.38412460 9.17115840 9.59598140 2.35128729 -1.11280650 1.04000810 +C 13.10619100 10.34456820 9.58709320 -3.30973433 -0.29712344 1.96908661 +H 10.99664520 11.98856360 9.56375020 0.89071243 2.45873389 -0.03600473 +H 9.44682400 7.48865980 9.59663440 -0.43381034 -2.29831759 0.01899610 +H 11.83674160 7.87860840 9.60221360 2.03779249 -2.04208789 0.02875623 +H 8.82777700 12.86980200 9.58438480 0.92717872 0.72914391 -0.03221206 +H 7.69986880 11.93448140 8.78187440 -1.23868184 -0.25357897 -1.86510624 +H 7.71689200 11.92452860 10.42646620 -0.37571584 -0.26742492 0.83191713 +H 6.87748660 9.58388880 10.43516660 -0.27868970 0.57670984 1.26293756 +H 6.89147080 9.55925960 8.78246180 -1.05613149 1.17959992 -2.44485706 +H 7.18189720 8.13056920 9.59752920 -0.30501781 -1.45798085 0.05905505 +H 13.32553240 11.20829660 9.08445280 0.61098818 2.52616894 -1.39511805 +H 13.43770280 10.42878340 10.60244320 0.28680556 0.26504565 1.01191333 +H 13.63138160 9.57221420 9.19042360 1.64937755 -2.57503418 -1.48875760 +H 10.25379800 9.54305960 12.03429060 2.10831748 -2.46871450 -9.12514082 +H 9.15443620 10.05103560 12.83447040 -0.08764262 0.04767167 0.06059497 +O 10.07663780 9.75949120 12.83788720 -2.01386734 2.43498688 9.08456292 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=3.0 energy=-137.1837481 stress="-0.0010375173051582704 -0.0005342525529879458 -0.0005637929603222932 -0.0005342525529879458 -0.002268375373112922 0.0002765696080240794 -0.0005637929603222932 0.0002765696080240794 -0.0019268416602275266" free_energy=-137.1837481 pbc="T T T" +C 9.27023080 10.72701320 9.58534520 -0.38200919 4.67780240 -0.21478528 +C 8.80297860 9.46425580 9.58300460 -0.04173086 -4.21626058 -0.41441284 +C 11.61372400 10.02022320 9.56621420 -2.29617008 1.77068802 0.04760566 +C 10.59474600 11.02782740 9.56499620 3.12077614 -0.81313492 0.03471841 +C 9.74242340 8.34913720 9.56418760 3.81435748 11.47662513 0.14451607 +C 11.17883160 8.75860500 9.58033220 -5.27275414 -2.73515123 -0.13332195 +C 8.35809720 12.02058620 9.57849880 -1.71857747 -6.81437047 -0.32824476 +C 7.32261020 9.19083100 9.53857280 4.45533658 -0.88078791 7.19839675 +C 13.01471820 10.29116680 9.60955260 1.68902041 1.96040375 -2.16232774 +H 11.00997860 12.02821340 9.55407140 -0.41346150 0.56911248 0.00127400 +H 9.44452440 7.46133960 9.57970460 -2.35829808 -7.72414644 0.06536316 +H 11.78737520 7.93407100 9.56969320 2.13362266 -1.93719900 0.00455033 +H 8.82706680 12.87233880 9.58029280 2.99458130 4.71844298 -0.04032469 +H 7.68634420 11.92930220 8.74922940 -0.55510092 0.21318512 -0.95588423 +H 7.72864180 11.92474800 10.41996360 -0.97164570 0.20387155 1.44543698 +H 6.87874380 9.58781240 10.46142660 -0.26516623 0.23693905 0.01570899 +H 6.89537260 9.54935840 8.79201440 -3.95229024 3.40695767 -6.89498221 +H 7.18630840 8.18050020 9.60000840 -0.59177233 -3.02607865 -0.03949518 +H 13.33082020 11.22011760 9.06858900 -0.44979668 -0.24953052 0.12658371 +H 13.41875840 10.43130460 10.54925400 0.65468180 0.36363650 2.69420023 +H 13.64436300 9.54557600 9.18476700 0.40126480 -1.18890851 -0.64618207 +H 10.66980820 9.36030500 12.91641220 2.42445924 -1.47988255 0.62448896 +H 9.78597300 9.85769820 11.93617540 -1.39273997 0.37684941 -9.62381201 +O 9.89186520 9.83442360 12.77953900 -1.02658701 1.09093671 9.05092972 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=3.0 energy=-138.86876454 stress="-0.0014145316880659355 -0.0005231018722402269 -0.00023195099415096896 -0.0005231018722402269 -0.00028796336434470585 -0.00010864644867497994 -0.00023195099415096896 -0.00010864644867497994 -0.0006604599869093284" free_energy=-138.86876454 pbc="T T T" +C 9.27259060 10.83770180 9.57115760 -1.46166737 -2.11459898 -0.30470223 +C 8.84364200 9.45999360 9.57777260 -1.03948122 0.56139080 -0.17270431 +C 11.72051880 10.03008200 9.57261580 -11.24836375 -1.78624039 -0.24078362 +C 10.59316660 11.03421300 9.56576600 5.30091945 0.02810232 0.09810274 +C 9.77078220 8.42496180 9.56502700 1.39675607 3.45317541 0.05275037 +C 11.15814040 8.72878920 9.55970340 0.40280914 -0.08578413 0.04527048 +C 8.28586900 11.95709740 9.53590160 4.39587124 0.58850682 2.59098336 +C 7.34701980 9.18215000 9.57525580 1.50644527 -0.92273919 0.52881327 +C 13.01740880 10.29044220 9.59597860 6.52381494 2.61386424 0.16844037 +H 11.00874780 12.03639680 9.56499160 -0.20867299 0.67226119 -0.04897897 +H 9.43693640 7.45472620 9.56547120 -0.68659373 -2.50448894 -0.00610747 +H 11.84002300 7.88015440 9.55790940 0.22357438 -0.22866646 -0.03039061 +H 8.84319600 12.90732400 9.58853480 -0.15345602 0.01406075 -0.25694092 +H 7.68871440 11.93686760 8.75242120 -2.95648651 -0.09530177 -3.98672215 +H 7.72566940 11.92518460 10.40850900 -1.53184815 -0.06757995 1.92889101 +H 6.88934200 9.58319000 10.45919140 -0.44567733 0.43332183 0.76773937 +H 6.85020240 9.59276300 8.73072620 -0.56059735 0.51904096 -1.07878226 +H 7.18288040 8.10409380 9.59724140 -0.16326061 -0.27605061 -0.09254715 +H 13.32954140 11.20575080 9.08127280 -0.14098416 0.38582832 -0.20040023 +H 13.43812980 10.42554720 10.58475120 0.15791203 0.15921212 0.94588263 +H 13.64603120 9.54500360 9.18612520 0.69921079 -1.33565736 -0.70951761 +H 9.97792740 9.99700960 11.89675440 -0.08162061 -0.05988227 -0.13091016 +H 10.74344380 10.38556880 13.11908520 2.75401339 1.31812723 0.95667576 +O 9.94542020 10.00443020 12.86970540 -2.68261691 -1.26990193 -0.82406165 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=3.0 energy=-138.49904183 stress="-0.00040452953911933656 -0.0008689744950246624 0.00017492035295088985 -0.0008689744950246624 -0.002200620907974243 0.00036947231180069407 0.00017492035295088985 0.00036947231180069407 -0.0009013189752319223" free_energy=-138.49904183 pbc="T T T" +C 9.26137320 10.85139520 9.56974760 1.99210045 -1.46695219 -0.37509596 +C 8.83998680 9.51623900 9.58145080 -0.57835725 -2.16447122 -0.10269571 +C 11.60699180 9.97372300 9.57111760 0.02923615 2.13137399 -0.10186326 +C 10.68485280 11.04080060 9.55971580 -1.73355148 -1.84985999 0.09926736 +C 9.75829320 8.38304340 9.59259500 0.95967154 8.43628432 -0.06751787 +C 11.09942240 8.68848040 9.57454600 1.11145728 -0.93264186 0.12722267 +C 8.28066300 11.95979860 9.53060720 3.11409125 -0.17556380 2.08992189 +C 7.34610980 9.18367540 9.57397320 2.35178616 -0.92504682 -0.55392127 +C 13.10306980 10.33443740 9.59116660 -2.64457005 -3.69097026 2.00896244 +H 11.01062380 12.02751480 9.55522820 0.89224096 1.96916086 -0.04840155 +H 9.44285520 7.47802240 9.59555360 -2.26445831 -6.05003827 0.02463922 +H 11.83133960 7.88755400 9.58633020 0.16767219 -0.41674001 -0.02760706 +H 8.82047700 12.87666720 9.58010680 0.45281638 1.19284022 -0.24279078 +H 7.67199560 11.93471740 8.73521000 -2.43310499 -0.08780128 -3.19799404 +H 7.72516040 11.93008260 10.41553600 -1.41239301 -0.06793819 1.62865991 +H 6.90393360 9.56448220 10.42265520 -1.28365417 1.13148291 2.20628301 +H 6.85709980 9.58735940 8.73334680 -0.79103552 0.64544069 -1.37632627 +H 7.17575720 8.11605420 9.59910860 0.00217342 -0.58732761 -0.13606529 +H 13.32031660 11.16633320 9.10160820 0.78037153 3.99979551 -2.34248401 +H 13.43625160 10.42748840 10.60310980 0.32993709 0.14787914 1.06881099 +H 13.64759700 9.53686680 9.16867000 0.95334741 -1.22254819 -0.67994575 +H 10.35452820 10.69355640 12.59570420 5.52366444 9.60564942 -2.90240424 +H 9.82083220 9.51223200 11.98392260 -0.06983785 -0.10474148 0.06834434 +O 9.95155520 9.99622880 12.81931560 -5.44960365 -9.51726592 2.83300126 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=3.0 energy=-179.01319359 stress="-0.0010694283187982468 0.00024001648445474562 -0.00030738134211076866 0.00024001648445474562 -0.0037033350149856337 0.00027125167996958955 -0.00030738134211076866 0.00027125167996958955 -0.0012030576123608356" free_energy=-179.01319359 pbc="T T T" +C 9.44872860 10.80191200 11.90117560 2.37102035 1.60903934 -0.29524376 +C 9.00916500 9.47450020 12.02848680 -0.76983164 2.57618675 -0.11022710 +C 11.75481720 9.94432780 11.84541080 1.50383611 2.83433371 0.32266528 +C 10.85053360 11.09477820 11.80318720 -2.90443215 -8.75731106 0.81757998 +C 9.89521380 8.49033420 12.06608780 3.79093101 -2.85306831 -0.02186573 +C 11.32948440 8.63739180 11.97457340 -7.78528136 7.94051706 -0.23486197 +C 8.51703880 11.96584160 11.82666180 0.97713326 -1.69782208 0.34454764 +C 7.58618420 9.23053940 12.09591540 -1.49387040 -0.40464172 -0.20742076 +C 13.29730440 10.29639100 11.84277200 -4.49087556 -1.07941037 -2.58367955 +C 10.55434780 9.66680660 7.36329500 -0.94959017 -0.74608396 -0.72849870 +C 9.64475780 9.61613400 8.56151540 -1.32257558 0.06179226 -4.71801733 +H 11.17202060 12.00163220 11.72320020 2.09036680 5.58571525 -0.50613412 +H 9.57016040 7.47158680 12.16204700 -0.51121658 -0.67890995 0.07635842 +H 11.92897680 7.93428860 11.99140240 5.69787670 -7.06661685 0.24821296 +H 8.99362820 12.88328240 11.78125480 1.40518852 2.00325626 -0.07278237 +H 7.91020780 11.91366720 10.99135960 -1.55547073 -0.26212142 -2.18095868 +H 7.86699200 12.00620580 12.63631320 -1.45321419 -0.02279432 1.91880367 +H 7.05156840 9.70582100 12.88832240 -0.19920949 0.78608352 1.14159406 +H 7.01391540 9.53918020 11.23561860 -0.09385789 0.41917200 -0.97374965 +H 7.32805740 8.20487620 12.20479460 0.00214146 -1.40427262 0.13750691 +H 13.44315660 11.14186780 11.25440360 0.32472428 2.00150754 -0.96518424 +H 13.67396580 10.40822420 12.75477660 1.62450034 0.48546677 4.12771640 +H 13.75740460 9.53295100 11.32222480 1.47773591 -2.01164786 -0.98024221 +H 10.98581260 8.70609820 7.12215400 0.04463558 -0.54070294 -0.21372669 +H 11.32149100 10.35807720 7.46493260 1.68439937 1.59547931 0.41260163 +H 9.22893720 10.54797840 8.69842240 -1.08970986 2.45113679 0.56360333 +H 8.85161900 8.93515800 8.36127240 -0.87915922 -0.89662064 -0.04943296 +H 10.13892800 9.35432040 9.36465420 2.70568342 -1.48818584 4.34679561 +N 9.80787280 10.14709000 6.08232500 0.26752838 -10.02349557 3.32247050 +O 9.23358040 9.21064260 5.48619000 -0.29527726 -0.04664141 -0.56491730 +O 9.79060160 11.25002020 5.83735740 -0.17412939 9.63066038 -2.37351328 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=3.0 energy=-178.34511827 stress="-0.0022468589001145914 0.0013387133117252889 0.00029821863819322564 0.0013387133117252889 -0.0033563685240363236 -0.0007371133710653632 0.00029821863819322564 -0.0007371133710653632 -0.0010797928814715609" free_energy=-178.34511827 pbc="T T T" +C 9.48644500 10.79231620 11.49206460 -0.12548041 -3.84847234 -0.09785626 +C 8.99973700 9.40144320 11.40972760 1.66469299 2.90318869 0.14042944 +C 11.79814940 9.94222240 11.50891320 1.51521399 -4.63198366 0.03224577 +C 10.83788440 10.93301100 11.53656980 2.07359883 1.83918514 0.06010991 +C 9.92715880 8.40287620 11.36872660 3.82195142 0.01967905 0.18614377 +C 11.39573540 8.51874940 11.42707620 -8.04872827 10.54751103 0.29872971 +C 8.58708400 11.90714980 11.52934200 -0.17304095 -0.23410511 0.86816117 +C 7.57534960 9.14588840 11.37906620 -0.10372013 1.31758505 1.24351736 +C 13.33021300 10.16529260 11.60909980 -2.91556213 -2.01576470 -3.18483330 +C 9.43268460 9.55277880 7.09733840 -2.03113325 0.50984361 -1.98514384 +C 8.36689640 9.90256820 6.00301360 5.00316509 4.02902359 2.51653036 +H 11.29084400 11.95108380 11.57789420 -0.52387443 -0.24686673 0.01488083 +H 9.62209280 7.41804280 11.31847040 -1.16689466 -2.31949857 -0.16619197 +H 11.98257200 7.79229900 11.39150540 5.13958671 -6.35884636 -0.28741679 +H 9.11186300 12.80197840 11.58582860 1.10135745 1.99019350 0.22372255 +H 8.01639120 11.95124440 10.66726420 -1.57107226 0.10029302 -2.09190639 +H 7.91776080 11.85188320 12.35743780 -0.85467624 -0.03750858 0.96589090 +H 7.08255280 9.47546500 12.29267140 -0.21140697 0.19105289 0.45420621 +H 7.09297460 9.65453580 10.59934300 -0.89358431 1.02432233 -1.48477763 +H 7.37150540 8.15062460 11.27010400 -0.61686417 -3.01252858 -0.30073167 +H 13.59162100 10.94885740 10.98516660 0.72180705 1.92504032 -1.51835928 +H 13.60338120 10.40706360 12.52818400 1.27019244 1.09104400 4.55798510 +H 13.90385840 9.29444380 11.28067820 -0.13349823 -0.25325426 -0.00776978 +H 10.18189300 8.95282860 6.69130640 1.68328151 -0.84676897 -0.62192909 +H 8.95400060 8.99819020 7.83913340 -0.87578382 -1.02040263 1.77688622 +H 7.66836400 10.51707280 6.44082120 -2.11842306 1.43935600 1.06394552 +H 8.87210140 10.51869560 5.26238660 0.09888914 0.06480229 -0.55157846 +H 7.97297040 9.11894340 5.59643360 -2.37318571 -4.98646814 -2.42163098 +N 10.02672760 10.74233500 7.77544680 8.01831233 -13.22284000 -5.08679099 +O 11.22181540 10.62232360 7.95442740 3.43739514 -0.13823785 0.65204039 +O 9.39683520 11.57823500 8.05335040 -10.81251508 14.18142599 4.75149122 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=3.0 energy=-179.94108522 stress="-0.001586221473342323 -0.0004591217600171338 -0.00043897688985676157 -0.0004591217600171338 -0.001457510588835076 -0.00020411388841556615 -0.00043897688985676157 -0.00020411388841556615 -0.00140239832539691" free_energy=-179.94108522 pbc="T T T" +C 9.46531500 10.84190700 11.60247120 4.53062253 -4.31773687 0.07992687 +C 9.07591420 9.45854680 11.70405140 1.68698540 0.54785228 0.03911047 +C 11.90710500 9.99710360 11.65236720 -2.14070639 0.08172357 0.30806494 +C 10.92683600 10.98930160 11.58583900 -2.16455921 1.45587365 -0.08362831 +C 10.01155440 8.38821100 11.77818960 2.44214700 6.85078777 -0.45008538 +C 11.39767820 8.71415840 11.74384460 -1.44596104 -1.09372734 0.07830019 +C 8.51909640 11.89785320 11.43873740 2.02130913 1.14387074 4.98074466 +C 7.68314200 9.14600620 11.69563120 -3.35237449 0.73156005 -0.06556939 +C 13.34656580 10.29798820 11.67759420 -2.32165771 0.61922522 -3.13769359 +C 9.71079400 9.69430460 6.27797940 -0.95882479 1.12782192 -1.31027240 +C 8.74905820 10.69856960 5.71111580 1.20829003 0.71967607 1.37113094 +H 11.24488700 12.02769020 11.49169240 0.29347192 0.28097341 -0.02408221 +H 9.69858620 7.45923020 11.83511440 -1.52995088 -4.69038816 0.28806533 +H 12.05820380 7.88253920 11.78368440 0.91781817 -0.85051342 0.06098539 +H 9.04645160 12.81578200 11.43087460 0.54231987 1.44682106 -0.24532247 +H 7.96305120 11.80442660 10.64909840 -3.46002206 -0.55759983 -4.81499336 +H 7.88284640 11.94221060 12.33245160 -0.41130895 0.04380284 0.05993284 +H 7.06487520 9.64674720 12.49030540 0.50935365 0.01564209 -0.23174024 +H 7.14411220 9.43472620 10.76089820 0.38194193 0.10612346 0.10272710 +H 7.43436140 8.12003520 11.81068020 0.04644826 -1.44491095 0.16636565 +H 13.53211700 11.16249160 11.07673780 0.29405678 1.01577939 -0.45559851 +H 13.69812320 10.44543660 12.59076760 1.66329235 0.73581211 4.41506134 +H 13.85771860 9.52861540 11.22682160 1.53527258 -2.14279367 -1.06797860 +H 10.64264880 9.81704720 5.84024260 2.22347421 0.31955391 -0.69554255 +H 9.38029020 8.74535780 6.00810440 -0.74691115 -2.17278412 -0.16196373 +H 7.80835160 10.58964480 6.12576180 -2.24799998 -0.36907211 1.10476774 +H 9.05352580 11.70956180 5.91759060 0.40813615 0.78143095 0.25256056 +H 8.62308380 10.64704740 4.68560740 0.06296117 -0.50174217 -2.45399566 +N 9.85606840 9.76260960 7.71059560 -3.78789178 -0.57602058 -1.06622474 +O 10.92739360 9.94248060 8.15588780 4.79294287 0.81228113 2.17536059 +O 8.80995740 9.61988380 8.35055940 -0.99267555 -0.11932239 0.78158652 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=3.0 energy=-178.55311503 stress="-0.003246082842853576 -0.0003356676492579613 -0.0003096613466699264 -0.0003356676492579613 -0.0028776080864904357 -6.249841540566313e-05 -0.0003096613466699264 -6.249841540566313e-05 -0.001028260173449162" free_energy=-178.55311503 pbc="T T T" +C 9.38526460 10.85555740 11.75353260 2.35646477 -0.59496823 -0.50527165 +C 8.94899460 9.54326540 11.47285280 -3.04826527 1.87079981 0.50039129 +C 11.67793020 10.12266720 11.30931860 3.59081229 -4.18636456 -1.64953567 +C 10.80780260 11.05271360 11.63361540 -4.10664585 2.12059277 1.09330472 +C 9.81221160 8.57202460 11.13189040 4.20957170 -1.05594769 -0.80637416 +C 11.23570320 8.78906820 11.01338160 -2.38959717 2.11165993 0.98051416 +C 8.51081540 12.00455300 12.11823760 -4.84547376 -8.14178007 -1.10290282 +C 7.43148980 9.23798900 11.50217960 5.41148471 -3.73743859 2.71051381 +C 13.19526440 10.40657400 11.21306200 -2.94427018 0.57955204 1.75229524 +C 9.69067480 10.82122680 7.20128260 -2.61194118 -1.74815381 0.93764047 +C 8.51264640 11.12220140 8.15525060 1.51588380 -1.02575609 -4.30246828 +H 11.13744280 12.03890440 11.84027660 0.55598956 1.20756187 0.22453003 +H 9.51657000 7.58218780 10.88383960 -0.76634013 -0.91937402 -0.18233110 +H 11.90818380 8.01434180 10.71753000 0.44471010 -0.55960009 -0.21569715 +H 8.95885340 12.80837620 12.26923520 4.12206832 7.29962854 1.32412188 +H 7.73156740 12.09340480 11.35021780 -0.09478524 0.38817995 -0.19135421 +H 7.92777700 11.68803660 13.00656260 0.08873419 0.35947088 0.09122821 +H 7.09158780 9.36138940 12.47118800 -0.97249979 0.50735332 2.36452946 +H 6.92285200 9.77895640 10.90310100 -3.65314961 3.98688341 -4.44249499 +H 7.28774160 8.19337260 11.29203540 -0.16795204 -0.73973575 -0.40419450 +H 13.38001240 11.34249560 10.78351020 0.33102677 1.77562124 -0.74538952 +H 13.62259120 10.38843980 12.19223400 0.41757552 0.15523473 1.11499511 +H 13.68876840 9.69578500 10.68384980 1.43341776 -2.41279902 -1.93478476 +H 10.39633500 11.53047180 7.25316380 2.82992086 2.90269604 0.17748293 +H 9.39851980 10.70190180 6.16975360 -0.39609331 -0.17264180 -0.56517359 +H 7.81654760 10.37218660 8.03790980 -1.73130863 -2.04951399 0.02955826 +H 8.79540440 11.22083540 9.09993440 1.39130146 0.44578436 4.29252255 +H 8.05523260 11.97382740 7.79430620 -1.04459606 2.36005668 -0.67331650 +N 10.42615940 9.52996120 7.55965900 -14.14831802 3.21481225 -0.90158732 +O 11.51430900 9.52468880 7.56448100 17.72003396 0.30944880 0.01479871 +O 9.71050220 8.60788120 7.78227900 -3.49775951 -4.25126292 1.01444937 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=3.0 energy=-179.83805943 stress="-0.0009561521246234878 -0.00019169617507378372 2.9708360103415637e-05 -0.00019169617507378372 -0.002447553365272524 0.00047851187568645866 2.9708360103415637e-05 0.00047851187568645866 -0.0019211252118153492" free_energy=-179.83805943 pbc="T T T" +C 9.48505200 10.88681980 11.78367400 -0.91211619 1.30593365 0.14037597 +C 8.96772320 9.64437440 11.54640140 -1.76322097 -2.27995270 -0.27027321 +C 11.82340340 10.10234400 11.38136980 -4.18034846 -3.04277496 -0.43951577 +C 10.85953140 11.06783340 11.69493360 0.42368847 0.42365662 0.08558579 +C 9.81648400 8.60270760 11.22591180 4.06575092 0.95605591 -0.14604446 +C 11.26334580 8.75234020 11.11381120 -4.19527934 6.45381410 2.02291469 +C 8.49166560 12.02853240 12.09146960 4.49571979 -1.75694304 0.72688706 +C 7.45594500 9.28992580 11.59212500 2.89089296 1.93927027 0.16426387 +C 13.22394360 10.36932600 11.32681200 0.02891369 0.71842650 0.13116859 +C 8.92837400 9.77531300 7.90981680 2.31679399 3.07293352 -0.10523738 +C 8.98682860 11.30856820 8.12898960 -2.35328265 -3.61896625 1.87426850 +H 11.20005800 12.06793420 11.89144000 0.39603679 0.73859785 0.10536266 +H 9.48598140 7.63752640 11.03000860 -1.04522173 -1.82728904 -0.34350924 +H 11.86565420 8.01602340 10.86699080 2.85495417 -3.83018676 -1.25752711 +H 9.04363060 12.89879820 12.28254440 0.88841339 1.69444597 0.20158995 +H 7.84103520 12.19238660 11.35741920 -2.79432512 0.64475915 -3.43784206 +H 7.96749860 11.82889760 12.94571460 -1.60907800 -0.75936395 2.57075729 +H 7.06441680 9.52285660 12.53057540 -0.79414998 0.37818897 1.99577724 +H 6.94164020 9.89979940 10.91831100 -1.10771394 1.16245691 -1.46824413 +H 7.25530220 8.30609100 11.37764480 -0.26800574 -2.63082996 -0.59252813 +H 13.43583400 11.30175340 10.87401520 0.39309402 1.31678557 -0.62422547 +H 13.63024140 10.37443040 12.29339240 0.85336817 0.18054863 1.85193808 +H 13.71287280 9.61733160 10.81803180 1.36608403 -1.77947824 -1.42395545 +H 8.18160840 9.48539700 7.25535900 -1.64434337 -0.68763076 -1.64056895 +H 8.85284800 9.24775560 8.80383400 -0.14377395 -1.00510294 1.73240373 +H 9.71809580 11.53728580 8.81433340 2.09611589 0.58435065 1.65716449 +H 9.10312560 11.81362840 7.27562560 0.46108638 2.07211544 -3.53124272 +H 8.05189780 11.57358280 8.60934780 -0.58756577 0.32076552 0.08479946 +N 10.25872640 9.29258820 7.28347040 -5.79811172 -0.95269771 3.21502820 +O 10.93055640 10.02320300 6.70147540 4.55837903 5.14690887 -3.79894190 +O 10.41939260 8.12689360 7.43522480 1.10724521 -4.93879779 0.51937039 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=3.0 energy=-179.83453867 stress="-0.0012959171561018452 0.00027339819737307204 -0.00047831719677531324 0.00027339819737307204 -0.002297684245424735 -6.964365760391953e-05 -0.00047831719677531324 -6.964365760391953e-05 -0.0017435456701428858" free_energy=-179.83453867 pbc="T T T" +C 9.48566760 10.81719600 11.69437500 2.49193894 -2.98761855 0.19138681 +C 9.05301640 9.43986620 11.75108300 -1.13659667 1.84787357 -0.40270965 +C 11.80664280 9.94045040 11.89681800 2.61432704 0.14451759 0.38310064 +C 10.95503980 10.96078360 11.79230900 -5.08958082 2.56552790 -0.51954376 +C 9.96775580 8.39723100 11.87440180 -0.15461066 2.30038166 -0.13890856 +C 11.30074000 8.66200120 11.93735960 0.45362981 0.24724390 0.06096835 +C 8.52126440 11.92744280 11.48826200 2.38764471 -1.33932389 6.74825097 +C 7.55447400 9.15963980 11.63132940 3.69535412 0.61668954 3.72569489 +C 13.31251540 10.28521240 11.98921340 -2.21257686 -1.92536671 -1.34289860 +C 9.49315120 9.51387480 8.02054040 -3.40621105 -2.54533842 -2.93066781 +C 10.76133620 9.91409600 8.34643900 4.67429730 0.87889618 0.46958062 +H 11.22983120 12.00083260 11.73885320 0.76273703 0.50333047 0.02590266 +H 9.63560460 7.42786180 11.90755300 -0.92754812 -2.53163310 0.08036663 +H 11.99993420 7.89653420 12.02403600 1.19897404 -1.72944320 0.16148071 +H 9.02708700 12.81945360 11.59802500 1.18291876 2.39400385 0.05254828 +H 8.08049600 11.88680820 10.64776760 -3.45798920 -0.32949727 -6.44267563 +H 7.77273940 11.91860900 12.30552600 -0.07058311 -0.06350348 -0.22939884 +H 7.04106680 9.59596880 12.45664500 -0.63626294 0.60494555 0.97261930 +H 7.16216200 9.51776420 10.80959960 -2.08624015 2.00474800 -4.59434229 +H 7.40136340 8.16089600 11.68814080 -0.64423982 -3.49210666 0.07197891 +H 13.53153220 11.15592080 11.45648660 0.26831357 1.76602448 -0.95427455 +H 13.63494240 10.39355160 12.96415380 0.70241176 0.21286588 2.44057134 +H 13.86877980 9.49792940 11.52242480 0.66381605 -0.79369908 -0.29059347 +H 8.74836340 9.86551080 8.62980640 -1.99155341 1.04121117 1.90288330 +H 9.36724600 8.42318540 7.92835340 0.09531257 0.01104022 -0.01262676 +H 11.53937620 9.60438340 7.66509800 0.32375762 -0.45341500 -0.70219239 +H 10.90290920 10.95167180 8.44052340 -0.12481230 1.92369682 0.08340328 +H 11.08596960 9.54926600 9.28389320 0.20071660 -0.75365652 1.46081397 +N 9.08227880 10.04233560 6.62932200 0.96684487 -0.95762678 1.81173050 +O 8.44094520 11.05997440 6.56809000 -1.52803340 2.17738923 0.03131319 +O 9.51227160 9.41586060 5.69162160 0.78384374 -1.33815734 -2.11376203 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=3.0 energy=-179.98164234 stress="-0.002422540910665622 0.00017169650114020688 0.0004583641968469798 0.00017169650114020688 -0.0021722159185310216 -8.430152971060005e-05 0.0004583641968469798 -8.430152971060005e-05 -0.0008648770628721935" free_energy=-179.98164234 pbc="T T T" +C 9.57910060 10.80506060 11.40688800 -2.75332422 -1.19388095 -0.12626988 +C 9.05255840 9.47359840 11.39611600 1.33032372 -1.37435482 0.01183925 +C 11.85462280 10.00341840 11.45468560 -0.45521607 -1.61617940 -0.02408038 +C 10.93728920 10.98422340 11.44748600 -1.50220241 2.82847028 -0.02928532 +C 9.97167300 8.35932240 11.40963860 2.52544014 7.15250998 0.19749532 +C 11.37561060 8.71512820 11.43761140 -1.86269013 -2.54573595 -0.11138218 +C 8.54633440 11.95278120 11.32352380 -0.80443754 -5.03693970 -0.90959631 +C 7.59634480 9.14744820 11.33755220 1.64762876 2.40319954 0.67185699 +C 13.25483860 10.28863780 11.49326780 1.62824563 0.45120668 -1.42119596 +C 10.12212000 10.57581340 6.95990260 -2.37954140 1.00728154 -0.14041161 +C 10.57512540 11.61958800 7.86597380 -0.82282857 0.20825920 1.55834176 +H 11.21750000 12.03058420 11.45561260 0.58196906 0.41058538 -0.00393633 +H 9.65601500 7.41921260 11.38450760 -1.30588994 -4.11079998 -0.12103439 +H 12.06350540 7.86772900 11.42239680 0.27599744 0.02698911 0.01171096 +H 9.00944140 12.81370700 11.32925540 2.48108281 4.88720943 0.02059468 +H 7.94150920 11.87122600 10.40495320 0.11427486 -0.05884144 -0.06740638 +H 7.84695960 11.91790060 12.12434680 -0.73760954 -0.10881727 1.05450372 +H 7.04956140 9.60876980 12.11812460 -0.72560680 0.76619862 1.20611901 +H 7.15936020 9.47178320 10.45514300 -0.92837647 0.91005426 -2.15860758 +H 7.41022440 8.15872140 11.39449380 -0.40723342 -3.72273728 0.26973168 +H 13.54254000 11.20826420 10.99674780 -0.11942619 0.58673173 -0.39746166 +H 13.64695200 10.39332240 12.44871280 0.65654066 0.21645988 2.43901812 +H 13.86906820 9.53039000 11.04799000 0.36698285 -0.85135699 -0.52187025 +H 10.90005320 10.10948660 6.50244160 2.37469042 -1.71475245 -1.39988085 +H 9.44719860 10.99190860 6.20395620 -0.18460396 -0.04939733 -0.13786187 +H 9.78283120 12.11521280 8.39725800 -0.91425849 0.19788208 0.33250877 +H 11.23094920 11.27666480 8.61617460 1.01537771 -0.87658910 1.14321920 +H 11.08346600 12.38985600 7.40837840 1.30218942 1.82025313 -1.65407072 +N 9.31497220 9.54954900 7.70748500 9.26521757 -1.40256375 -3.13754941 +O 9.90222820 8.50099660 7.94153000 0.92994988 -1.84395949 0.43320881 +O 8.26181960 9.81854520 7.99730400 -10.59266580 2.63361506 3.01175279 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=3.0 energy=-179.36024141 stress="-0.00027404441202042037 0.0006076674302698701 0.00033971504947327713 0.0006076674302698701 -0.0022765734830026054 -0.00026748124672173475 0.00033971504947327713 -0.00026748124672173475 -0.0017753664814929748" free_energy=-179.36024141 pbc="T T T" +C 9.51996420 10.88817080 11.29873320 3.29592055 -3.00531270 -0.43149584 +C 9.12451900 9.46198400 11.24056380 -2.25215906 4.14765774 0.68368909 +C 11.83046100 10.10232180 11.25738700 3.19875834 -1.56253236 0.43789593 +C 10.96425040 11.15573660 11.29861040 -4.82116656 -4.63102434 -0.15859825 +C 10.06035200 8.47350360 11.19534080 1.06954414 1.63361890 -0.00982992 +C 11.42333340 8.75642860 11.20087860 -1.45098824 1.49859282 -0.02422533 +C 8.57516460 11.98106120 11.30892160 1.31179939 0.58162562 -1.45635594 +C 7.56899360 9.23009640 11.29373260 5.95261951 -2.12317377 -4.90155806 +C 13.38552820 10.34042860 11.36919960 -5.27366027 0.98040273 -6.18779062 +C 10.42740000 10.28033260 7.65234480 -2.17072438 -5.81939521 5.33672207 +C 10.97998840 9.04554260 7.11798000 0.56296681 -2.35494234 -0.59215569 +H 11.27859240 12.08630740 11.33286160 1.61625752 4.70967708 0.18529472 +H 9.71316580 7.51202760 11.15618260 -0.74430945 -2.78749835 -0.09747486 +H 12.08169920 7.93662480 11.17013140 1.24712957 -0.85814006 -0.02330903 +H 9.09447180 12.92339660 11.32064740 0.30147526 0.74889378 -0.06275731 +H 7.92905660 11.96020500 10.46475080 -0.82247519 -0.00092571 -1.07360095 +H 7.99957680 11.93717480 12.14378320 -2.14427505 -0.04760327 2.82201549 +H 7.12448220 9.63667160 12.02856140 -3.17401930 3.10662353 5.63108052 +H 7.16938300 9.54781960 10.37473580 -0.80474847 0.83089911 -1.48001605 +H 7.45890360 8.20160160 11.26977100 -0.62159321 -2.47164012 0.30585095 +H 13.59769400 11.22858400 10.80430880 0.32963000 0.94124322 -0.29976569 +H 13.68116920 10.44916620 12.25791000 2.28848430 0.85721289 7.39966912 +H 13.89994480 9.60132460 10.89341280 1.50176605 -2.51753665 -1.30243905 +H 10.59965280 11.07041360 7.15950580 1.25863396 6.21022969 -3.87531838 +H 10.75226340 10.38905300 8.71009420 -0.07197542 0.30001466 -0.25663979 +H 10.81731360 8.10366780 7.69936600 -0.16811617 0.83839651 0.09624923 +H 10.63108940 8.79415100 6.12421960 -0.40808727 0.08333125 -0.61202472 +H 12.05150200 9.10671580 7.00366660 0.81028499 0.30851319 0.08573823 +N 8.88938920 10.19124000 7.81809880 1.64002984 -2.26241888 -0.79711447 +O 8.33365020 11.23316460 8.01975100 -1.52233987 2.45983869 0.55858852 +O 8.34789760 9.07483380 7.73154200 0.06533764 0.20537236 0.09967609 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=3.0 energy=-179.13681208 stress="-0.0024705906693505038 0.0001985424677094377 -3.852843013598417e-05 0.0001985424677094377 -0.000910303415407321 -0.00040498791554954144 -3.852843013598417e-05 -0.00040498791554954144 -0.0021299903866379027" free_energy=-179.13681208 pbc="T T T" +C 9.43014800 10.70306620 11.80368140 -2.96985625 -0.03325400 -0.16297630 +C 8.92913260 9.38464020 11.70185340 2.60547103 -1.35151977 -0.16629715 +C 11.75524120 9.97072440 11.62437520 -1.38756084 -0.57288242 0.46013545 +C 10.74923700 10.97697820 11.76991280 3.52904862 -1.18354740 -0.29145971 +C 9.90724660 8.30762140 11.57307080 -1.03408365 5.15492489 0.45252132 +C 11.23081700 8.63078100 11.53465960 1.63137820 2.12346120 0.08868096 +C 8.43601520 11.86412680 11.90937380 2.38093892 -2.29629703 -0.34013274 +C 7.50090900 9.05009740 11.69237060 1.62669336 3.18434220 -1.88102363 +C 13.27124260 10.28020700 11.65557060 -4.80087385 1.08298168 -5.51717887 +C 9.39659400 10.04726440 8.26770120 7.74813045 2.22629626 -1.78230134 +C 9.87804020 11.56083020 8.30988040 -0.51824354 -4.56136666 -6.64501385 +H 11.14086320 11.96941420 11.82971760 -0.07179006 1.05390831 0.10851334 +H 9.59287520 7.35457420 11.49573400 -1.12708823 -3.40943268 -0.27015080 +H 11.96309600 7.88523020 11.42269120 0.97823172 -1.37775185 -0.15364324 +H 8.94015600 12.75804520 11.97635680 1.38192157 2.37182308 -0.05084426 +H 7.77136260 11.89476860 11.12505180 -1.75030507 0.02814344 -2.13617567 +H 7.91108820 11.78092560 12.77916340 -1.86664816 -0.36115592 2.69729616 +H 7.03909440 9.45773720 12.49787580 -1.71811998 1.35719920 2.81488044 +H 7.02257380 9.49135480 10.83267820 -0.47491779 0.27223356 -0.75195606 +H 7.34231320 8.07531700 11.68394080 -0.73467276 -4.74175141 -0.10199948 +H 13.43559980 11.20257680 11.06898460 0.05725721 0.05254858 0.27733143 +H 13.61554640 10.37774740 12.54653300 2.29489054 0.68289994 6.09498220 +H 13.76310320 9.54331680 11.13307300 1.41772896 -2.05735937 -1.16616233 +H 8.45907940 9.94380060 8.43944280 -6.34668759 -0.87074675 0.83926771 +H 10.03893860 9.51971000 8.91052020 0.61918685 -0.95603903 1.45979236 +H 10.89117860 11.61286360 8.03985780 1.79696832 -0.01879184 -0.12490899 +H 9.35219900 12.05433520 7.51146540 -0.58788045 0.70908652 -0.32498207 +H 9.71043520 11.93085740 9.16589400 -1.33562215 2.92816035 6.59657650 +N 9.78611960 9.43275000 6.88962080 -5.10233160 2.83271964 2.88135216 +O 8.85663560 9.51612660 6.11151940 -1.82023702 -0.02921064 -2.23915733 +O 10.83322160 8.97271840 6.68201760 5.57907324 -2.23962210 -0.66496618 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=3.0 energy=-179.88483769 stress="-0.0009307843034529943 -0.00021743313781850938 0.00019078526426591583 -0.00021743313781850938 -0.002476592635597645 -5.547563161645656e-05 0.00019078526426591583 -5.547563161645656e-05 -0.0011087434287444574" free_energy=-179.88483769 pbc="T T T" +C 9.62591080 10.82848380 11.32287860 -4.52893280 -1.12230739 -0.25350377 +C 9.08602640 9.47858320 11.28511940 3.04539457 -1.30870990 0.19765409 +C 11.90393100 10.03785240 11.44041900 0.82125228 0.89116534 -0.11384823 +C 10.92281540 11.04726400 11.39273220 4.11390294 1.11343623 0.18282569 +C 10.03725000 8.36817060 11.33454500 3.92966165 13.63361458 0.41088920 +C 11.45414460 8.76173440 11.40849760 -2.27794049 -3.51812312 -0.07216093 +C 8.65011140 12.00129560 11.28726860 1.23208987 -1.97357427 -0.89246594 +C 7.65190300 9.16650320 11.20721980 1.76819072 2.29554819 -0.23474606 +C 13.40850020 10.35271020 11.51878840 -2.99967006 -2.95012785 2.04443958 +C 10.28820800 10.62461140 7.50446000 -0.86335271 -0.71511851 0.32500481 +C 11.39397200 9.67089680 7.70094680 -0.78988239 1.22082407 1.25427336 +H 11.32866860 12.07225320 11.41473800 -0.34355941 -0.02051329 -0.00895552 +H 9.73386060 7.51101480 11.29548460 -3.14812591 -9.83418287 -0.40262178 +H 12.12242600 7.88683280 11.43891940 0.27504560 0.36733743 -0.01228831 +H 9.15476960 12.91624040 11.26652960 0.93870110 1.68416277 -0.07736857 +H 8.00036460 11.92698860 10.44803900 -0.66456936 -0.01009854 -1.17805159 +H 8.02464460 11.97632560 12.11076780 -1.44239087 -0.01025446 2.14045676 +H 7.15704900 9.56581780 12.02151280 -1.37064298 0.96868102 2.08982381 +H 7.23045700 9.60674700 10.36047520 -0.96438771 0.89445147 -1.81310710 +H 7.48165000 8.17962440 11.16753080 -0.61717118 -3.93049563 -0.13272163 +H 13.65181300 11.19708300 11.05738720 1.06779065 3.84549689 -2.14068852 +H 13.69140740 10.41297580 12.54953760 0.26838130 0.30230615 1.08351970 +H 13.96070340 9.54106560 11.14720160 0.92388395 -1.30768447 -0.88945475 +H 10.20052580 10.98532540 6.52648700 0.07701261 0.69699777 -2.02554446 +H 10.27735220 11.48091160 8.12435420 0.27950241 1.07740395 1.05724641 +H 11.38764560 9.33221340 8.70492460 0.01242712 -0.64525183 1.26815230 +H 11.36425660 8.87654840 7.05500300 -0.15081053 -2.18088194 -1.77049879 +H 12.28392720 10.19909820 7.57153200 1.91009631 0.99135538 -0.36123976 +N 8.92158680 10.04341100 7.71530100 1.51722915 -2.53084975 0.12930787 +O 8.79475800 8.81288140 7.72922660 0.47491893 -0.79459819 -0.16999643 +O 7.99885820 10.78279900 7.87172020 -2.49404478 2.86999078 0.36566858 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=3.0 energy=-192.26652857 stress="-0.0009490368791180904 -0.0002791522071871691 0.00048285572261921747 -0.0002791522071871691 -0.0020095684384611387 -0.00015775254533036313 0.00048285572261921747 -0.00015775254533036313 -0.0018634058263247379" free_energy=-192.26652857 pbc="T T T" +C 9.26692540 10.80513280 8.34928100 4.09039543 0.09632622 0.40827120 +C 8.87981400 9.41200480 8.41552260 -3.32295510 4.67051413 -0.69598491 +C 11.70378660 10.05362740 8.69094920 -3.95405494 1.85850380 -0.84851683 +C 10.69610660 11.14030980 8.48152820 -2.88011012 -7.96336117 0.34965521 +C 9.76016040 8.47827800 8.58147020 5.56076838 -3.17714160 0.89229229 +C 11.19095340 8.77246900 8.72509920 -0.96689919 -0.98947558 -0.03802572 +C 8.33607840 11.94787420 8.17565380 1.09229909 -2.77676039 0.75855860 +C 7.42472960 9.10392760 8.31856120 1.94970671 1.01911282 0.10613074 +C 13.09382000 10.43055220 8.84512540 -0.03017891 -4.66803001 1.53227921 +C 9.25846620 9.89955300 12.94785500 -0.38518366 1.56553379 -2.25021549 +C 10.75986900 10.01109960 12.76856200 -0.30714515 0.67167558 2.07883920 +C 8.38096180 10.73000440 11.91894500 7.51477634 0.27466585 1.38809981 +H 10.99483600 12.06947140 8.44603420 1.54875507 5.12374960 -0.22241654 +H 9.49468940 7.41139300 8.63031940 -0.10122865 0.25950759 -0.02345679 +H 11.87925720 7.91512380 8.86477560 -0.26317225 0.31972977 -0.06543723 +H 8.80732440 12.84604940 8.14929740 1.56819699 2.84945502 -0.10981046 +H 7.77972800 11.79876180 7.33872940 -1.82194075 -0.22921404 -2.99683218 +H 7.65034160 11.92752280 8.94228820 -1.88390229 0.20917474 2.25095536 +H 6.87338060 9.49825600 9.09817800 -1.20788553 1.13062754 2.12574010 +H 6.97376840 9.46125740 7.46322460 -0.94358264 1.11122410 -2.37051884 +H 7.25193700 8.10561160 8.32291700 -0.42418250 -3.51419505 0.07338272 +H 13.36738280 11.19301440 8.28165260 1.35903592 3.75675625 -2.72633448 +H 13.27387420 10.62855740 9.86350740 0.48406447 0.59440527 1.69099484 +H 13.71580120 9.54041200 8.61780380 0.13962785 0.31881768 -0.06927954 +H 8.96604060 8.90667660 12.86239540 -0.53836434 -2.40347456 -0.21921091 +H 8.97839880 10.19436180 13.89977260 -0.48732500 0.77764572 2.42544247 +H 11.03967300 11.07193960 12.82662380 0.15972226 0.14725719 -0.01031096 +H 11.02868200 9.67881260 11.82119520 0.64525095 -0.73542407 -2.11567126 +H 8.70093980 11.75312440 12.01588960 -0.10684867 0.97238270 0.13911619 +H 8.71530420 10.45426120 10.97307400 0.30538778 -0.68512021 -2.14459675 +H 7.43572940 10.63703100 12.02897700 -6.63509096 -0.75944623 0.88847083 +H 11.36504320 8.31740760 13.74245840 -0.38581616 -1.85688839 -0.08062306 +H 11.35511280 9.60493700 14.67371520 -0.31141668 0.52052553 1.56405495 +N 11.57185800 9.27772660 13.76834680 0.53929629 1.51094041 -1.68504176 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=3.0 energy=-192.2669455 stress="-0.0018098277695202778 0.00021406214867169282 -0.0004089367997848144 0.00021406214867169282 -0.0022885275520804806 0.00033653060655121505 -0.0004089367997848144 0.00033653060655121505 -0.0011489814269545482" free_energy=-192.2669455 pbc="T T T" +C 9.17349840 10.82190400 8.33556520 2.79021269 -1.05340795 -0.00348893 +C 8.74903740 9.44472940 8.18938840 -0.00024410 3.12267628 0.35444553 +C 11.58570420 10.03023560 8.28395760 -3.62890382 -2.01824501 -0.41233691 +C 10.59156340 11.05090460 8.37238380 -1.48965438 -2.76285521 -0.28315960 +C 9.67495060 8.48179460 8.09030340 4.33137883 -2.97684894 -0.33837844 +C 11.13681220 8.66144360 8.11932400 -5.41269652 6.38180412 0.64326879 +C 8.26761640 11.99158600 8.45082540 -1.73562352 -4.49631500 0.40691964 +C 7.33522460 9.13424940 8.14383280 -0.99520941 -0.60735467 0.93058367 +C 12.97109020 10.31911720 8.41120260 0.07611391 1.29922652 0.86136454 +C 9.52274720 9.88088360 13.76887380 -0.04312574 1.45844327 -1.64177735 +C 10.77980980 10.02837520 12.83069280 -2.33078912 1.10427887 0.49415555 +C 9.56013980 10.58007920 15.11001800 6.09432609 0.49159697 -4.36740539 +H 10.90991380 12.03113560 8.47950860 0.74490987 2.13184030 0.24211696 +H 9.39208900 7.41117460 7.96428880 -0.26340335 0.62027237 0.07903051 +H 11.78473760 7.92597900 8.04843860 3.03574275 -3.81128895 -0.36278053 +H 8.73071980 12.86497220 8.54321620 2.07541097 3.83050287 0.47575098 +H 7.63434280 11.96976660 7.61073300 -1.09218209 0.38684692 -1.56907097 +H 7.57672640 11.79364420 9.26809420 -0.25643640 0.28621534 0.60966759 +H 6.79064340 9.45587240 9.03139800 -0.11900960 0.20727735 0.49257051 +H 6.82558080 9.59043120 7.34258640 -0.72862224 0.89413563 -1.42993006 +H 7.13898520 8.08100700 8.04879440 0.00504821 -0.86231644 -0.04767785 +H 13.24514660 11.25725040 8.03676940 0.36230986 1.88959381 -0.81019360 +H 13.28570760 10.33730860 9.41780300 0.32812372 -0.02662308 1.83737377 +H 13.57640340 9.64384380 7.95786380 1.93096299 -2.44949161 -1.64529011 +H 8.64751580 10.19621320 13.17505080 -0.13154409 0.17471396 0.05348212 +H 9.38774240 8.86498340 13.89899800 -0.38070012 -2.69496075 0.45451939 +H 11.58001480 9.76498540 13.41583660 2.50022521 -0.97109506 1.52575465 +H 10.91218920 11.07962380 12.66756780 0.13767414 1.09211822 -0.36158634 +H 10.46565040 10.27640380 15.62580720 0.33296023 -0.32085469 0.53882631 +H 9.71690680 11.61408120 14.92575240 -0.04666092 1.51364936 -0.04483921 +H 8.79069020 10.44436680 15.65172460 -5.80590097 -1.11525794 4.02849221 +H 10.21049960 9.66302400 10.99067760 -4.72624871 2.72562129 -4.87960104 +H 10.64895720 8.43408400 11.70509900 -0.59534492 -4.70637989 0.47814796 +N 10.81995540 9.34640320 11.57922440 5.03690056 1.26248176 3.69104561 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=3.0 energy=-193.46686906 stress="-0.0009322082163789367 0.00038650236307330346 0.00023184173653372037 0.00038650236307330346 -0.0024698515997718896 3.8948377594500975e-05 0.00023184173653372037 3.8948377594500975e-05 -0.0013753757740514899" free_energy=-193.46686906 pbc="T T T" +C 9.33137660 10.82101620 8.58852520 -2.55010555 2.74135953 -0.33646427 +C 8.87835580 9.56453640 8.59512580 -3.04172480 -3.59229933 0.30375202 +C 11.57012980 10.11770020 8.81300540 3.29225552 -4.49651897 0.32231882 +C 10.65343840 11.07428300 8.68916600 0.95826458 2.17605164 -0.02531597 +C 9.75988320 8.50653960 8.71649640 1.83978780 0.42637289 0.10619554 +C 11.11630260 8.73190680 8.83121080 0.37229258 2.72112011 -0.10178981 +C 8.32141380 11.96684040 8.48120720 0.98263197 -1.25602970 1.33849412 +C 7.35919160 9.16007340 8.55992100 3.78668638 0.49874068 -0.51913760 +C 13.12533740 10.34564580 8.93774500 -3.99499007 1.31003262 0.82607232 +C 9.28738940 9.89542420 12.28312560 2.76572840 0.05365744 0.02054554 +C 10.71208120 10.04738660 12.92134180 -1.73574662 -1.38831948 0.72864089 +C 8.60684080 8.64753020 12.54708120 -0.60574542 -2.09505930 -0.98841425 +H 10.99715420 12.09014000 8.67168160 0.14310131 0.87793682 -0.04101204 +H 9.49978700 7.49385480 8.73520580 -1.10174007 -1.57601980 -0.00960068 +H 11.85259340 7.95812140 8.92543800 0.29539855 -0.61620921 0.05399928 +H 8.81295980 12.90319560 8.45127220 0.64314201 1.28286568 -0.00847545 +H 7.72280020 11.87201480 7.62812900 -1.06503242 -0.19795570 -1.66470121 +H 7.63961000 11.95646560 9.33102280 -0.18688282 0.03640030 0.38444857 +H 6.84564720 9.57701720 9.33872020 -1.53498592 1.19562298 2.34041814 +H 6.97027980 9.50500100 7.67301680 -1.29149722 1.11462208 -2.35057513 +H 7.22993460 8.12205620 8.53591300 0.00728777 -1.87932169 0.25052952 +H 13.35350200 11.21718160 8.40569880 0.65998393 1.50849407 -1.20855784 +H 13.33837860 10.58937160 9.95134240 0.36677042 0.08489016 1.34390907 +H 13.70683600 9.55948840 8.64179100 1.42264034 -2.35351501 -0.95344140 +H 8.72556960 10.69389380 12.59700720 -1.68955991 2.38078940 0.98012382 +H 9.42129040 10.03096460 11.24307720 0.17402863 0.16289741 -1.62863988 +H 11.24931060 9.14622200 12.63432980 0.66453221 -0.18949338 -0.35392081 +H 10.58484740 9.91606740 14.00125500 0.02862987 0.14341784 0.41749043 +H 9.15251420 7.76099720 12.20823180 0.40402919 -0.13615884 -0.21168424 +H 8.40392320 8.45200780 13.55545920 -0.26556606 -0.11468650 2.09736146 +H 7.64032660 8.54613540 12.05628940 -0.42136913 0.24298373 -0.35625909 +H 10.97964480 12.01408240 12.98012960 -1.67237947 2.90103482 1.20544643 +H 11.51244180 11.30601320 11.66239060 0.30177917 0.47442019 -1.15694519 +N 11.43237360 11.24080340 12.65493980 2.04835485 -2.44212347 -0.80481111 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=3.0 energy=-191.84055495 stress="-0.0011409911718017751 -0.00010051629009515003 0.00031503702116684887 -0.00010051629009515003 -0.0030890340214356476 -0.00020865389349713324 0.00031503702116684887 -0.00020865389349713324 -0.0013790370557877512" free_energy=-191.84055495 pbc="T T T" +C 9.29730880 10.72196400 8.54652060 1.92836452 6.78445533 0.22184339 +C 8.91196620 9.49319840 8.48983840 -2.03189275 -7.88267144 -0.31608328 +C 11.71405140 10.06472860 8.70992800 -4.60736463 -1.48840704 -0.46982414 +C 10.66464760 11.05781540 8.64295560 1.11737832 -4.08972819 0.06208526 +C 9.85746860 8.40116780 8.53213040 3.53394347 6.42242523 0.42168598 +C 11.27859040 8.67106920 8.64457780 -7.70460693 8.16514301 -0.33063458 +C 8.33842280 11.93376880 8.53773240 -0.07340259 -5.05088430 -1.58656141 +C 7.42367280 9.03555260 8.40401080 2.74919793 3.90644844 0.59116347 +C 13.09365180 10.39055780 8.85572460 -0.00991550 1.72185954 -1.40404303 +C 10.36789120 9.68343460 13.39602360 -2.68589308 6.09295995 1.71821757 +C 9.50553180 10.15550480 12.20374680 -0.18407525 -1.08103748 2.24757745 +C 11.37391440 10.80819960 13.82979260 -1.73436165 -0.03205279 -2.30057355 +H 10.98906340 12.02787760 8.68744660 0.54375512 2.76371624 0.08371765 +H 9.56172440 7.46910980 8.48598220 -1.72888159 -4.88230019 -0.26895943 +H 11.89593580 7.97904740 8.67248660 5.91493753 -6.63022586 0.26517708 +H 8.78358700 12.81250840 8.54446520 2.47103071 4.22125807 -0.00949986 +H 7.69148580 11.86315800 7.69089060 -0.63142245 0.05353353 -1.05314202 +H 7.71594560 11.85569320 9.34204120 -1.91458461 -0.14665218 2.65741963 +H 6.94456840 9.44395260 9.25082360 -0.85475564 0.29767978 1.49780035 +H 6.98212480 9.53750100 7.59985500 -0.94393702 0.69107579 -1.77851241 +H 7.28187300 8.04534960 8.34231020 -0.31927410 -3.84452486 -0.22656116 +H 13.40268520 11.21809920 8.23365380 0.10127164 0.64415340 -0.47571337 +H 13.34550860 10.66101680 9.81118260 0.62675927 0.83775577 2.93929483 +H 13.70516720 9.61200500 8.61080660 1.86202884 -2.50664408 -0.79843103 +H 9.66594400 9.55575180 14.24905720 0.19866462 -0.31888519 -0.13719072 +H 10.82913060 8.84161180 13.19979220 2.47722461 -4.58050167 -1.08129480 +H 10.10146700 10.30023160 11.38889940 2.01808344 0.50690351 -2.55890574 +H 9.04866120 11.09991080 12.38892700 -0.40125245 1.20924236 0.59744934 +H 12.07421600 10.98641980 13.01540560 0.38656436 0.07927398 -0.28104233 +H 10.87152640 11.77094520 14.01204660 -0.15821570 -0.12629308 0.05636187 +H 11.90466540 10.54202880 14.67176360 1.36302984 -0.65975047 2.15406922 +H 7.93332940 8.94225020 12.56192660 -1.05338329 -0.30676661 1.43618368 +H 8.84238320 8.41263640 11.38679380 0.30426087 -0.20537554 -0.37352151 +N 8.47868780 9.26147260 11.80481360 -0.55927586 -0.56518296 -1.49955240 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=3.0 energy=-191.72785516 stress="-0.0018815300703206967 0.0014228918275325268 -0.0007941108636104747 0.0014228918275325268 -0.0028411129964729543 5.82756475084373e-05 -0.0007941108636104747 5.82756475084373e-05 -0.0017992984684550954" free_energy=-191.72785516 pbc="T T T" +C 9.25506160 10.83994520 8.63112120 5.08141735 -5.32277682 -0.06467727 +C 8.91938180 9.38279620 8.64704660 -8.69690459 9.61926126 0.16993292 +C 11.59077720 10.08423320 8.60263320 2.68678778 -6.51478812 -0.07146831 +C 10.69039280 11.03476220 8.60467940 -5.04669352 3.33170887 0.06051632 +C 9.75888380 8.48353740 8.62538400 9.90615174 -6.39830081 -0.17130215 +C 11.22106020 8.67070940 8.60504380 -4.37218922 5.02345526 0.05463214 +C 8.35058560 11.88821020 8.64855100 -0.68610766 2.33303861 0.72886582 +C 7.38533200 9.08710120 8.70397200 3.39422499 1.11891521 0.48328510 +C 13.03338700 10.33307120 8.62892820 1.60965543 0.49921302 -1.75778638 +C 10.53626700 9.85864820 13.06516720 6.39006476 -0.35485628 2.83097987 +C 9.43729480 10.08162280 12.29854320 -5.07577882 0.43581441 -1.28272110 +C 11.90653960 9.92596500 12.28051820 -3.60603662 -1.36827944 -0.19127963 +H 11.00689220 12.07197720 8.59168240 0.25896746 0.43204216 -0.00440634 +H 9.51172540 7.46911720 8.63646340 -0.90293740 -1.84306559 0.01040849 +H 11.89456840 7.90117980 8.59630020 1.73701799 -1.96708098 -0.03291804 +H 8.80611520 12.86344080 8.63195440 0.55361338 0.67083595 -0.01184544 +H 7.68316580 11.87547960 7.85948540 -1.69303643 -0.13847920 -2.18448536 +H 7.71806920 11.88297520 9.49522480 -0.97145218 -0.11524355 1.53148771 +H 6.96265040 9.48829340 9.57224400 -0.68651171 0.71048987 1.82835030 +H 6.88429600 9.52547480 7.92051040 -1.22350679 1.13290709 -2.28108126 +H 7.23105240 8.07854220 8.68799120 -0.53820178 -3.04908013 -0.04579167 +H 13.34172660 11.17840980 7.99049820 -0.19032434 0.09895556 -0.17949189 +H 13.41045280 10.61209960 9.56702920 0.38370865 0.48477823 2.00006396 +H 13.70918060 9.51023720 8.31701680 -0.61462258 -0.11940533 -0.04403847 +H 10.64855540 10.56206840 13.88816120 -0.18651544 0.60856523 0.41303544 +H 10.53090880 8.91984760 13.57505720 -0.20957878 -1.28326454 0.44172800 +H 9.33126580 9.41562200 11.50663500 0.07726492 -1.70981623 -1.78258884 +H 9.45256960 10.99369080 11.81190500 0.36517446 2.47421520 -1.21954063 +H 11.89194120 9.18680960 11.50194120 -0.01235725 -0.60496524 -0.75474233 +H 12.01469020 10.84498100 11.83384920 0.22922436 2.53602089 -1.25399510 +H 12.72503540 9.74984580 12.85209960 2.55850722 -0.61468014 2.21873897 +H 8.07195620 10.70886620 13.66494580 -0.08434843 2.08203826 1.95840325 +H 7.95209020 9.19208140 13.39008220 -0.22114378 -1.32250930 0.39853778 +N 8.11870320 10.06568780 12.94315420 -0.21353318 -0.86566338 -1.79480587 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=3.0 energy=-192.3359915 stress="-0.0008009829211958003 -0.00039428113093085526 -0.00034872072326272213 -0.00039428113093085526 -0.0028591788012189675 -0.00014948489254599915 -0.00034872072326272213 -0.00014948489254599915 -0.0010825488822411857" free_energy=-192.3359915 pbc="T T T" +C 9.26346280 10.82109660 8.56670800 0.60178870 -2.57133293 0.12438011 +C 8.74476100 9.44468680 8.61893760 4.93875500 1.75786550 0.01301273 +C 11.66190860 10.06286320 8.73483280 -3.82602978 -3.35476313 -0.22747742 +C 10.69281320 11.02110620 8.62303920 -2.90716844 0.90517634 -0.15642367 +C 9.77430600 8.46656140 8.70276100 1.47076829 2.54405153 -0.04711180 +C 11.18299980 8.69883040 8.75851540 -3.51992655 4.39874024 -0.36638348 +C 8.28503960 11.93071720 8.45658260 1.28729771 -0.33897211 1.73954387 +C 7.36287580 9.08539400 8.59741840 -0.27619398 4.70250679 -1.49121378 +C 13.01139120 10.35802840 8.87555920 3.05542829 2.11745860 1.40986581 +C 9.37659900 10.29631760 13.02559260 2.74507538 -0.55425883 0.73101681 +C 10.63872600 9.63064320 12.31081600 -2.56820725 1.13175297 -1.49325111 +C 8.17894800 10.48494480 12.16648860 3.07183233 8.62210950 3.90295493 +H 10.97250160 12.05791500 8.59041340 0.40639791 0.74084361 -0.01783462 +H 9.48922820 7.48864260 8.73967480 -0.94457844 -2.98550004 0.09255568 +H 11.84622520 7.94758960 8.83963740 2.25206813 -2.86466970 0.28106155 +H 8.78206240 12.86821060 8.50275500 0.54258142 1.24069243 0.05254008 +H 7.75066200 11.89277380 7.57701240 -1.41890887 -0.15689420 -2.38644320 +H 7.56331040 11.90083640 9.26196800 -0.45705500 -0.03206671 0.55295141 +H 6.86736220 9.56907200 9.38920540 -1.06251534 0.74724734 1.44870748 +H 6.88630460 9.48867600 7.69455120 -0.23740106 -0.09793549 -0.25378085 +H 7.21588680 8.12532960 8.65801960 -0.89548569 -5.60447645 0.26746162 +H 13.34413640 11.20596940 8.29463520 0.06273055 0.70467958 -0.44223534 +H 13.31080400 10.61579080 9.91644480 -0.26626595 -0.02188270 -0.03620097 +H 13.66598500 9.58868780 8.62275660 1.18794680 -1.83642443 -0.60038126 +H 9.18294120 9.65139420 13.85966840 -0.52367337 -0.74010934 0.91835008 +H 9.79333480 11.19977760 13.51837260 -0.50154391 0.25550873 -0.32961401 +H 10.82214460 10.27920960 11.45561760 0.36207360 0.33341050 -0.40746926 +H 10.23537120 8.73800040 11.82152460 0.29450931 -0.56196692 0.08005168 +H 8.45603780 11.22025440 11.41857620 -0.06317886 0.15821755 -0.74892556 +H 7.86357720 9.70741920 11.78528960 -3.27322236 -7.96123717 -3.91863793 +H 7.41802220 10.99692020 12.76324740 -0.43959301 -0.15129165 0.04491795 +H 11.64550500 8.76407980 13.69881720 -0.31698268 -2.68586961 2.93652768 +H 12.17644620 10.16689200 13.40492160 2.01326177 4.38689876 2.10122859 +N 11.83634900 9.39455680 13.01607180 -0.79458465 -2.22750856 -3.77374380 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=3.0 energy=-192.48584152 stress="-0.001356980317759484 -0.0001241670783466222 0.00010633335163443674 -0.0001241670783466222 -0.002402508181699714 -0.0001913746125236182 0.00010633335163443674 -0.0001913746125236182 -0.001842404602387767" free_energy=-192.48584152 pbc="T T T" +C 9.25528220 10.69896920 8.59422880 2.45077725 5.47236962 0.17309202 +C 8.85535300 9.41514020 8.66443640 -3.19063092 -0.45255415 -0.53140994 +C 11.60612300 9.97930080 8.69302660 1.29463696 5.48038097 -0.28829694 +C 10.67257700 11.07143540 8.59858440 -2.96998204 -5.88243109 0.35397214 +C 9.77597020 8.44581360 8.73712880 3.67236240 0.38650401 -0.01247688 +C 11.19219760 8.73812840 8.74563040 -4.64009810 -1.84397897 0.06959360 +C 8.24345320 11.90071000 8.57544660 4.86287362 -1.93115539 -6.27529354 +C 7.33979080 9.12499760 8.59234460 3.31278608 -2.39535225 3.08391049 +C 13.06856500 10.34960460 8.77651600 -2.45329504 0.83757845 -1.63104020 +C 10.47060960 9.37598420 12.56052480 -4.52679336 -1.02751822 -1.04470484 +C 9.60656240 10.67114080 12.73747320 0.62183237 -1.85174082 0.78304075 +C 9.97202440 8.14432200 13.37494780 0.50974212 3.98542203 0.42144989 +H 10.97657940 12.03028040 8.54087980 0.98100974 3.33295990 -0.17380876 +H 9.50923520 7.45544040 8.78615620 -0.79781632 -2.53049196 0.09032273 +H 11.84149000 7.95299320 8.80756500 1.86965335 -2.22378587 0.18829726 +H 8.77609280 12.82271160 8.44317660 0.48363722 0.71962101 0.16900827 +H 7.65692380 11.79481640 7.65954440 -0.49947364 -0.00373349 -0.09500050 +H 7.68759960 11.92222160 9.34442420 -4.34030107 0.15628218 5.89731617 +H 6.89123300 9.52378460 9.46524000 -0.80213032 0.79282177 1.07065924 +H 6.87759660 9.46501560 7.77084760 -1.68618937 1.32938553 -3.30605739 +H 7.22067060 8.04025060 8.71593060 -0.21229908 -0.11239369 -0.35785123 +H 13.33682060 11.18443740 8.15757320 0.00378174 0.71736034 -0.65286627 +H 13.35039060 10.60315500 9.71959380 0.68196996 0.87218749 3.27617705 +H 13.66299460 9.57274320 8.50925940 1.98417241 -2.71798152 -1.02755868 +H 10.42966000 9.11294220 11.49517760 0.10873390 -0.02120308 -0.21070030 +H 11.41842400 9.58048540 12.78650580 4.28215069 0.92056201 1.04077804 +H 9.57376900 10.87764060 13.79994700 0.07044717 0.40620372 0.70096112 +H 8.59794900 10.41783260 12.50013440 -1.23243220 -0.26489085 -0.46200621 +H 10.00111980 8.38910520 14.42544200 0.17542228 0.02191866 0.82328518 +H 8.98340960 7.94905620 13.16522900 -2.62463842 -0.56033052 -0.71880925 +H 10.52205940 7.31246420 13.19660160 1.96052420 -2.75712316 -0.58898140 +H 10.07427020 11.60567220 11.08130200 0.19037595 -0.69682016 -3.68298933 +H 10.90638100 12.09351840 12.30592840 1.44680110 0.67694805 0.43322038 +N 10.00518200 11.81853600 12.00740300 -0.98761064 1.16497944 2.48476732 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=3.0 energy=-192.45603145 stress="-3.6595622004971906e-05 2.423772104514284e-05 -0.0005509582892048652 2.423772104514284e-05 -0.004048560692866153 0.00041991412261656194 -0.0005509582892048652 0.00041991412261656194 -0.0013746760883954598" free_energy=-192.45603145 pbc="T T T" +C 9.25727080 10.77985960 8.56857600 2.19551808 1.96568146 -0.37908452 +C 8.83005440 9.48768780 8.60519440 -2.56675240 -1.27271744 0.44406291 +C 11.58117660 9.99218120 8.58023660 5.58336760 5.24823506 0.25505687 +C 10.70579240 10.98718760 8.55936220 -5.28675678 4.17242968 -0.19549422 +C 9.74062540 8.47831800 8.60908500 3.17431336 -0.08746595 -0.07131635 +C 11.16361340 8.80055420 8.59255400 -4.18098991 -8.57681445 0.13000830 +C 8.24598340 11.92460700 8.51373520 1.82073724 -2.66665628 2.58860201 +C 7.32584880 9.14889180 8.69680480 3.94806879 -0.57589104 -1.53056707 +C 13.07424240 10.36072780 8.68067980 -1.26473521 -1.12926903 -0.60547036 +C 9.62780200 10.05091060 13.44586120 0.30495112 -0.60448170 -2.81433932 +C 10.43676340 9.93456880 12.10347800 1.57068993 -2.73090959 3.25064186 +C 8.14911600 10.02002600 13.23277920 0.24889061 2.24865162 0.99346145 +H 10.96480120 12.06911860 8.53054400 0.34558521 -0.62206681 0.03338241 +H 9.46058120 7.44033940 8.62953740 -0.25044845 -0.51403762 0.03952682 +H 11.83406300 7.93515880 8.62802280 0.11010188 0.08181637 -0.03143589 +H 8.73574600 12.81460940 8.52911440 1.60273091 2.96566260 -0.18945840 +H 7.61625320 11.87751720 7.72199220 -2.08520612 -0.28203217 -2.76061149 +H 7.65925520 11.91424040 9.41824520 -0.62406878 -0.11492033 0.64053137 +H 6.89212420 9.53283000 9.51292140 -1.71020099 1.56650827 3.39319670 +H 6.86190980 9.51464040 7.85981680 -1.50822882 1.20846579 -2.34665167 +H 7.20317300 8.11382360 8.66007920 -0.24854964 -2.06380333 0.17133041 +H 13.30139660 11.24069280 8.12980780 0.15873436 1.11023461 -0.61250378 +H 13.35285080 10.49881220 9.69760880 0.26331457 0.12695163 1.24047980 +H 13.66557980 9.56097800 8.26342280 0.48804641 -0.55420513 -0.17757668 +H 9.94042480 9.28116800 14.07693180 0.56098729 -1.79193147 1.21720021 +H 9.96011860 10.91138780 13.90937960 0.52891376 2.42343574 1.20694300 +H 10.17489220 10.68668340 11.46456320 -0.44079932 2.31503551 -1.93137475 +H 10.16517700 9.00101560 11.65143560 -0.44422784 -0.75634760 -0.63887469 +H 7.85343540 10.85989360 12.59633140 -0.20575262 0.10096650 -0.26187949 +H 7.83096980 9.13334400 12.80390300 -0.78043517 -2.05833808 -1.02828303 +H 7.63412980 10.16757120 14.18470040 -0.28356866 -0.07704789 0.21718286 +H 12.21573240 9.17658340 12.79215920 2.46783810 -6.87247555 5.24065671 +H 12.21776540 10.72322320 12.68847980 0.47263124 0.21939164 0.14717423 +N 11.93550660 9.84041080 12.27734380 -3.96469974 7.59794499 -5.63451621 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=3.0 energy=-193.32178066 stress="-0.0010137180376462026 0.00032947849391062596 0.00020462305824703742 0.00032947849391062596 -0.002613271262134248 -7.951872368252698e-05 0.00020462305824703742 -7.951872368252698e-05 -0.001287661056350873" free_energy=-193.32178066 pbc="T T T" +C 9.25550040 10.77738260 8.20052700 4.04903206 -4.51942371 0.29380530 +C 8.86274980 9.38239180 8.31856720 -1.93583945 2.22286928 -0.09378710 +C 11.62508340 9.89077380 8.21435700 1.64716751 1.00465757 -0.11808269 +C 10.72104060 10.91726400 8.14686220 -3.99868457 0.44747549 0.07077587 +C 9.77680320 8.37947140 8.33125660 1.44362991 0.08364075 -0.05201138 +C 11.13642380 8.61419200 8.28827620 -0.34077914 0.67947526 -0.07360957 +C 8.30945100 11.84601460 8.20807740 1.46412927 -0.18228563 -1.62508768 +C 7.38925320 9.03523500 8.45795740 0.82221892 1.66857153 -0.21221583 +C 13.13888000 10.22835620 8.26395420 -3.14955972 1.06982716 1.55368517 +C 10.44636360 10.54682980 13.04460760 2.78253721 0.38821111 -1.67159458 +C 9.49083340 9.53270660 13.47582340 0.45638920 0.57533326 -0.84400007 +C 10.50739340 10.82689500 11.55116740 -0.75429141 -0.89073918 0.85932720 +H 10.99649740 11.92674480 8.08788200 0.99802355 1.62588049 -0.12145671 +H 9.49637720 7.37276560 8.38512820 -0.84229444 -1.61324558 0.13046262 +H 11.84701740 7.85549440 8.30648700 1.09429773 -1.82225861 0.09201520 +H 8.80398260 12.74695000 8.08852520 1.06045626 2.30076193 -0.17680378 +H 7.65119540 11.75698240 7.40880340 -1.62971174 -0.19434189 -1.78587362 +H 7.76480720 11.87513920 9.05040520 -2.21145812 0.11923908 3.43014187 +H 6.99139320 9.47979540 9.36690620 -0.23281848 0.13628878 0.47794079 +H 6.80918580 9.46838280 7.64294260 -0.24668680 0.06775913 -0.34329467 +H 7.22422060 7.99750620 8.48817760 -0.23711304 -1.65090452 0.03114266 +H 13.35957300 11.08090140 7.68003740 0.26313923 1.11456469 -1.00528251 +H 13.38856300 10.51040400 9.28925220 0.15880923 -0.07861192 0.36024854 +H 13.71144720 9.43756120 7.97758780 1.82977402 -2.48330783 -0.89020187 +H 10.30316980 11.46814640 13.50277560 -0.73040369 2.06659785 1.34704724 +H 11.48333480 10.30655560 13.34079380 0.03281957 -0.40778804 0.24382502 +H 9.73335080 8.64162640 12.99635980 0.50871617 -2.17054466 -1.03674367 +H 8.56246660 9.79379400 13.08118380 -2.24276896 0.52970502 -0.80869167 +H 10.70869440 9.95587840 10.98630260 0.30951894 -1.43749624 -0.72186149 +H 9.58033820 11.17510180 11.18055880 -1.53886147 0.52227868 -0.43561966 +H 11.20757300 11.52982600 11.21907680 1.49604973 1.39764437 -0.10013677 +H 9.10243600 10.14542540 15.34578580 -0.29100581 0.33027303 0.06589135 +H 10.24765320 9.03157500 15.27483460 -0.02479067 -0.17210328 -0.18086912 +N 9.36487220 9.30990540 14.83068660 -0.00964102 -0.72800337 3.34091559 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=3.0 energy=-191.35822672 stress="-0.002015522713337049 -8.850444336729645e-05 -0.000708798527738447 -8.850444336729645e-05 -0.002693114063695118 -6.675694090867114e-05 -0.000708798527738447 -6.675694090867114e-05 -0.0018450678855393271" free_energy=-191.35822672 pbc="T T T" +C 9.36477000 10.82752940 8.69746500 -4.82479028 -0.92274043 -0.12136894 +C 8.87348020 9.43085200 8.57937780 -3.99971687 4.92026537 0.50760092 +C 11.59316000 10.00837700 8.59028420 0.53113134 2.06604149 -0.00564344 +C 10.66580220 11.13458580 8.71024240 0.97407585 -6.32486735 -0.56313106 +C 9.75822860 8.49915840 8.47430220 0.64702420 -3.96736526 -0.39034721 +C 11.06690560 8.73045360 8.45853400 5.58345085 0.87077968 0.14656330 +C 8.26925580 11.93696960 8.79020400 0.76585165 -3.29216570 0.94016919 +C 7.34952260 9.07361640 8.56375800 3.63740866 5.49379355 1.55868196 +C 13.11991400 10.33074660 8.60921600 -6.10302937 4.23944083 4.46744306 +C 9.82780660 9.20622020 12.46711380 2.11018232 0.20634985 -1.23606447 +C 10.15091840 10.60758560 12.79075160 -1.46319427 2.72442268 -1.37325697 +C 11.07772300 8.38900080 12.15651660 -1.96257447 1.89780453 -0.81770096 +H 10.96221620 12.06706500 8.78758820 1.74380830 4.70876184 0.39646547 +H 9.48761480 7.47952220 8.39133100 -0.69797714 -1.30133302 -0.11578506 +H 11.87061880 7.94937520 8.39010400 -1.00093939 0.15949069 -0.04010026 +H 8.74370660 12.82763980 8.87713780 1.51155653 3.18727556 0.20908089 +H 7.62137100 11.96771440 7.96136840 -0.94777246 -0.13062610 -1.40619225 +H 7.65245780 11.82686920 9.68154260 -0.22956568 -0.23914244 0.33131635 +H 6.89086120 9.47132680 9.44155380 -0.50034184 0.22718181 1.13422430 +H 6.88667960 9.57972800 7.79467680 -1.18489415 1.10908888 -2.19721707 +H 7.21394060 8.12015400 8.50368180 -0.81481375 -6.08844390 -0.40499251 +H 13.31260760 11.20050080 8.08213680 0.38718173 1.89408945 -1.54076370 +H 13.39935900 10.61464920 9.65518380 -0.04353362 -0.39173921 -0.30391982 +H 13.64506960 9.61224780 8.31233560 4.56361670 -6.21926737 -2.54285355 +H 9.35107260 8.79222660 13.26693160 -1.64504126 -1.43181885 2.57371620 +H 9.16068340 9.18353660 11.65167640 -1.05230250 -0.12194155 -1.39533659 +H 10.64350820 11.12785960 11.94832940 -0.02411808 -0.26803011 -0.22921342 +H 10.85795400 10.70483040 13.55779200 1.13369589 -0.01075750 1.67019876 +H 11.59925120 8.79467240 11.34160200 0.88201998 0.84283748 -1.47097882 +H 11.72088260 8.34880780 12.93860720 2.13126136 -0.00144052 2.84671514 +H 10.85681200 7.42505540 11.89837480 -0.84552874 -2.89354212 -0.75002156 +H 8.58191380 11.13714920 14.00554440 -0.20927515 0.31286279 -0.22146956 +H 8.38105440 11.53088820 12.51320520 -7.47548492 0.00168197 -7.87307723 +N 8.98150300 11.52407780 13.14090040 8.42262858 -1.25694703 8.21725893 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2,4-trimethylbenzene perturbation=3.0 energy=-176.24765642 stress="-0.0014188483032943782 -0.0006760227654920979 -0.000790486650196912 -0.0006760227654920979 -0.002244553661134037 0.00025946225566094594 -0.000790486650196912 0.00025946225566094594 -0.0011839351700518835" free_energy=-176.24765642 pbc="T T T" +C 10.34875580 9.48331040 12.58245500 0.37605182 -2.26834152 -0.10749569 +C 11.55342800 10.24314400 12.17906840 1.01461904 -0.91713685 1.84770593 +C 9.21767820 9.27164300 8.56176940 0.93235828 3.83498289 1.10888636 +C 10.29412620 10.00961400 8.00761440 1.08082845 0.57658891 -0.36295264 +C 8.59001100 11.23854140 9.82565640 0.33706737 12.57697340 5.04371972 +C 8.41065160 10.08658100 9.51029260 -1.52155298 -14.52460484 -4.58865374 +C 10.56885940 11.39615540 8.34063120 -8.03179385 -4.31737847 4.59093423 +C 9.61874220 11.97285720 9.31863180 4.82601777 0.93465720 -3.55359304 +C 9.00606820 7.86091380 8.19921200 -4.90924342 4.05488015 0.30347539 +C 11.23638680 9.34539240 7.00293100 0.61875758 2.03774040 2.45891359 +C 7.71218160 12.01971860 10.88418060 0.42062533 -0.96032647 -4.94046538 +H 9.47832220 10.04982780 12.52605100 -1.89739048 1.48791788 -0.21969133 +H 10.39187180 9.09476700 13.61031180 0.33700943 0.02203603 0.00988824 +H 11.66371840 11.09768360 12.84202700 0.11902480 0.48805157 0.18206083 +H 11.46634040 10.57753800 11.18521160 -0.05578984 0.59496700 -1.79556493 +H 9.90948440 8.56482220 10.91958320 -1.14245838 1.27573900 -3.58348221 +H 12.53774520 8.60572860 12.02376740 -0.68100141 -2.97561226 -1.28322603 +H 7.60237680 9.47430460 9.89295040 -0.57103746 0.00607036 0.47531312 +H 11.30969760 11.87701620 7.95169560 4.56530732 3.07620247 -2.35338046 +H 9.85944720 13.02819740 9.52494620 -0.58217131 -0.24852591 0.42898167 +H 8.14395720 7.51833060 8.72600640 -0.80376028 -0.72068204 0.65267680 +H 8.74804620 7.82307360 7.18950400 -0.41825437 -0.27121410 -2.20513969 +H 9.76666520 7.30094820 8.35845880 5.32181913 -3.94028942 1.20033035 +H 11.69740860 8.47749920 7.40481200 0.66169253 -1.07320801 0.55314650 +H 10.70986860 9.06515040 6.18528380 -1.82643604 -1.09318843 -2.96612692 +H 12.00907760 10.04029000 6.66836940 0.22330068 0.10996605 0.03964588 +H 6.79828840 11.54896340 10.91874080 -2.50827690 -1.23460566 0.27481507 +H 8.10734820 12.02348860 11.78845920 2.18794255 -0.08519172 4.39248274 +H 7.52966220 13.02087760 10.58369640 -0.01179103 1.23461668 -0.52286658 +O 10.17016400 8.28913840 11.74806240 1.37633611 -0.90111361 3.88666301 +O 12.73451180 9.43125120 12.37878000 0.56219955 3.22002930 1.03299919 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2,4-trimethylbenzene perturbation=3.0 energy=-176.71427309 stress="-0.0016378856649959675 -0.00015496325235106066 -1.0556039690277823e-05 -0.00015496325235106066 -0.001270457534815128 -0.00022657181816742688 -1.0556039690277823e-05 -0.00022657181816742688 -0.002747824904473853" free_energy=-176.71427309 pbc="T T T" +C 10.04496220 9.80119000 12.86457920 1.16559994 3.75937441 -9.32101855 +C 11.44427200 10.43296480 12.58731980 -2.54107341 -1.97583895 4.74401299 +C 9.89434260 11.15711600 8.92160180 0.07826681 -1.35943087 0.12197465 +C 8.53313140 11.02455160 8.50296360 2.13087584 4.65928405 1.64481348 +C 10.08787740 8.71105400 8.68226100 -0.53082649 -1.31111212 -0.37456539 +C 10.63739580 9.91951580 8.98385500 0.32081048 3.57687840 0.46727042 +C 8.03630320 9.81867940 8.21530800 0.88388180 -2.04950567 -0.04291457 +C 8.74603340 8.62196880 8.28039420 1.89499368 3.34163266 0.95763209 +C 10.52154940 12.50599700 9.32468280 0.29174626 -3.83752077 -5.99098011 +C 7.72664640 12.38113080 8.47758980 1.95666729 -4.60605093 -4.64489239 +C 10.92051660 7.49459360 8.80274560 -1.25158016 1.02910562 -0.60118263 +H 9.28282140 10.55712760 12.55486300 0.01170600 -0.11746826 0.38292780 +H 9.90715840 9.52162720 13.74874140 -0.93014083 -2.37565269 7.77192696 +H 11.57984980 11.20345940 13.30440860 0.16769169 1.37696581 0.81834230 +H 11.53318560 10.79443900 11.67576180 0.09977839 1.89721715 -4.86889804 +H 9.83073000 8.89150360 11.09929120 -0.07041574 0.53877088 -0.71671052 +H 12.14384360 8.65297880 12.52558440 -0.45314735 -0.98666273 -0.53958980 +H 11.69320500 10.03178260 9.28968180 -0.24518731 -0.38439299 -0.09825645 +H 7.06685280 9.79087280 7.92322340 -3.30720733 -0.27773959 -0.98046960 +H 8.32119640 7.72975080 8.05493720 -1.36695149 -2.78043770 -0.72930484 +H 11.50935220 12.36381680 9.53913460 2.97059139 -0.46050173 0.80840259 +H 10.50348860 13.16543700 8.46527580 -0.16955404 0.49634071 -0.42328256 +H 10.07313020 12.92047500 10.06108920 -3.30338545 2.92810388 5.19754028 +H 7.61712560 12.82236180 9.33376940 -0.47053958 2.50143192 5.31364947 +H 8.16369220 13.03809240 7.76049240 0.73923887 0.82661507 -0.59069232 +H 6.80487040 12.14377240 8.06034580 -2.28206165 -0.34208542 -0.63844152 +H 11.92821600 7.66523680 8.76136980 2.93789036 0.85894033 -0.17529088 +H 10.77066640 6.98991880 9.68353440 -0.64180418 -1.30174104 2.67309415 +H 10.71787160 6.80149240 8.06030780 -0.63372789 -1.55363992 -1.88232685 +O 9.91139680 8.65950160 12.02647380 -0.06544905 -1.35459491 0.86806157 +O 12.39974800 9.50357100 12.87026880 2.61331315 -0.71628458 0.84916828 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2,4-trimethylbenzene perturbation=3.0 energy=-175.56993713 stress="-0.0013937990612326878 -0.00016171917417608095 -9.532749262296563e-05 -0.00016171917417608095 -0.00344776888408332 -0.0005778649294843087 -9.532749262296563e-05 -0.0005778649294843087 -0.0016286695212772886" free_energy=-175.56993713 pbc="T T T" +C 10.38812300 9.81040820 12.74063440 1.77877155 1.30658598 -7.26377594 +C 11.60364300 10.64374000 12.17853280 0.15519190 -7.77440719 -1.39976655 +C 8.45899880 10.46177880 9.21046880 -4.05849890 -6.83810110 3.15234559 +C 8.94672080 9.05566260 9.23498700 -1.32492929 2.41383247 -0.27497720 +C 10.37010100 11.16554060 8.07243940 4.17719523 -0.90185991 -1.58581547 +C 9.16030400 11.39135380 8.65083520 2.27526692 1.39282494 -1.36329610 +C 10.20320500 8.87936700 8.64750540 -1.75367364 -0.69870971 0.94500988 +C 10.96004900 9.84467220 8.05774140 -5.76039818 3.87453814 2.25559829 +C 7.04016760 10.67749080 9.83984660 5.92541899 2.54055541 0.96956030 +C 8.03223700 7.92934220 9.78940440 5.06284460 1.48524788 0.60903732 +C 11.21001360 12.30285200 7.43935560 -2.30982426 -1.38444243 2.33607279 +H 9.53936420 10.25537260 12.30851160 -1.87924818 1.14632938 -0.17834945 +H 10.37562920 9.77199300 13.70706720 -0.03638832 -0.21357020 6.02228612 +H 11.56865600 11.54546380 12.51286000 0.35012324 5.98028401 2.42425278 +H 11.58319720 10.64990620 11.06753520 -0.23759219 0.01782285 0.15722899 +H 10.36811140 8.44874300 11.28940580 -0.21496732 0.49127960 -1.30887197 +H 12.71575960 9.12485820 12.51557000 -1.96169844 -14.29472737 -1.92196488 +H 8.78838160 12.33720900 8.62695180 -1.11470873 3.08084746 -0.10549473 +H 10.51858420 7.89293800 8.65038920 1.04831710 -2.25214296 -0.14367924 +H 11.82021400 9.64263580 7.64916220 4.84549822 -0.92484225 -2.31743700 +H 6.83366440 11.69919420 9.73739220 -0.67889460 1.87144873 -0.22008090 +H 6.33428620 10.14894020 9.43978840 -4.18982518 -3.37051342 -2.66885252 +H 7.05762400 10.49062800 10.88317320 0.14174495 -0.42345213 1.40827939 +H 7.86268580 8.10843960 10.81479580 -0.59614007 0.42640473 1.57271060 +H 7.17092040 7.79116260 9.29975320 -3.42469917 -0.41686186 -2.11943947 +H 8.63200960 7.03711380 9.79495680 0.23049811 -0.96261491 -0.26138420 +H 10.56554780 12.96058940 6.95617200 -1.33475846 1.63594016 -0.92952399 +H 11.77515020 12.83075400 8.16376540 0.69615672 0.70247336 1.03993751 +H 11.83772420 11.93175520 6.73325560 2.16926374 -1.31335711 -2.21591866 +O 10.46258440 8.51839460 12.23076920 0.44300274 -2.22269893 1.63829670 +O 12.80348200 9.92804760 12.61357500 1.57695090 15.62588637 1.74801199 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2,4-trimethylbenzene perturbation=3.0 energy=-177.84557954 stress="-0.0013277347967652982 0.00037736029358493065 -0.0005049200690471091 0.00037736029358493065 -0.0022558430406975517 -0.0003896540755215094 -0.0005049200690471091 -0.0003896540755215094 -0.0015628376344361647" free_energy=-177.84557954 pbc="T T T" +C 9.93134380 9.62179060 13.61418560 3.57313413 -5.25490777 1.84926990 +C 11.40227900 9.89146260 13.56721100 -0.48204050 0.35164184 1.28254433 +C 9.96334000 10.99892380 9.00407720 1.47715504 -1.51075704 0.45713821 +C 10.47515500 9.69119840 8.79306840 -1.48713567 0.27675342 -1.06083580 +C 8.20167780 10.66902520 7.33320360 1.19688732 -0.88728228 0.97682392 +C 8.87972160 11.43138760 8.29096240 -0.80732621 -0.55641607 -0.97336470 +C 9.78390420 8.89540660 7.83107280 1.67548018 2.33754601 2.51572901 +C 8.72678720 9.34428600 7.15469860 -1.60696043 3.63108103 0.32043024 +C 10.63458980 11.86574520 9.99519860 -1.35806160 1.00729173 -1.05510891 +C 11.65762040 9.16611940 9.48859760 0.80289687 0.63152546 0.21999095 +C 7.03789340 11.24020380 6.59713380 3.32106675 -0.64450717 -1.43814112 +H 9.40188600 10.42247700 13.50682120 -3.48435141 5.23204247 -0.59002081 +H 9.72951220 9.10837340 14.57278440 -0.19354666 0.42249201 0.15396426 +H 11.70384120 10.54157620 14.35329100 0.09668466 0.99744995 1.15830807 +H 11.66908980 10.38575500 12.70281440 0.36660548 1.56852990 -2.67146267 +H 9.53943100 8.98786620 11.82758380 -0.27828479 0.99459985 -2.34585726 +H 11.85573080 8.09464800 13.19537000 -1.00256370 -1.98062476 -1.39976103 +H 8.54379300 12.41132980 8.47563220 -0.56047471 1.51017519 0.26257269 +H 10.15355760 7.96172240 7.67875300 1.01402074 -2.99743139 -0.60120221 +H 8.26894640 8.74948740 6.47283540 -1.48713476 -2.00455933 -2.21014299 +H 10.25515120 12.87510620 9.99045500 -0.44176011 0.69476858 -0.15093886 +H 10.53732960 11.54933240 10.97639260 -0.45897015 -1.03831916 2.36144140 +H 11.65987560 11.96486920 9.87461900 2.43099696 0.01726429 -0.64344954 +H 12.56017300 9.77522040 9.33659520 0.04927127 0.25851666 -0.11350925 +H 11.56285440 9.10704360 10.55991240 -0.26873684 0.09996714 0.91728756 +H 11.93379700 8.18433280 9.18854820 0.11605947 -1.20516621 -0.57139135 +H 6.48343200 11.90153500 7.13626520 -1.64925014 2.05739527 1.70536920 +H 7.41910200 11.72083380 5.68375520 -0.02194063 0.39202168 -0.03942339 +H 6.46323200 10.47218400 6.23263200 -1.91094408 -2.07386840 -0.83300918 +O 9.63429240 8.63008820 12.68014520 -0.45700128 -2.14115868 0.83299974 +O 12.21675260 8.79482420 13.68930800 1.83622480 -0.18606422 1.68374962 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2,4-trimethylbenzene perturbation=3.0 energy=-176.10977526 stress="-0.0012630583193690304 0.0012516509066264365 0.0002444771599553227 0.0012516509066264365 -0.001970602453569394 0.0003818395063676116 0.0002444771599553227 0.0003818395063676116 -0.0021212124967240065" free_energy=-176.10977526 pbc="T T T" +C 9.90489960 9.57589380 12.60463800 1.60270710 -0.91522249 -2.67390761 +C 11.23714540 10.28859360 12.50487300 -1.60724291 -0.89290160 -1.31734489 +C 8.64467000 10.93177980 8.98617160 5.19129204 -4.27836143 -1.07898400 +C 8.63212980 9.47774080 8.61405740 -5.22707172 3.92513107 1.17221760 +C 11.09730920 10.71173840 8.79295520 6.57948018 -5.87921730 -2.12028967 +C 10.04441640 11.40590420 9.01587220 -7.48840616 0.77141866 0.67009079 +C 9.70006280 8.70803340 8.36355900 4.30670088 6.45061812 1.36893064 +C 11.01367860 9.28936320 8.44035280 -7.00727867 4.73910128 1.58264664 +C 7.47794000 11.71995780 9.30362580 4.70186278 3.14900723 -3.86494289 +C 7.17547560 8.91926680 8.51785920 3.76045412 -2.04695069 2.53094474 +C 12.56621680 11.25206000 8.85218160 -3.11138230 0.06489701 1.33773840 +H 9.10171040 10.21624540 12.44611640 -1.73358171 1.62781199 -0.47696809 +H 9.79031600 9.16009280 13.53600320 -0.23335110 -1.41273500 2.49974794 +H 11.27847260 11.00698320 13.23815760 0.21915164 2.00059733 2.19135878 +H 11.25471080 10.81546060 11.56907100 0.10084750 0.54217694 -1.13372459 +H 9.78397800 8.77292100 10.81671100 -0.48007085 2.44230457 -5.99697667 +H 12.06549820 8.61990220 12.18555040 -0.06334099 -0.46608002 -0.27773200 +H 10.11499680 12.38917060 9.25346680 0.48536628 3.36784727 0.80334954 +H 9.59744360 7.78925780 8.13449440 -0.75454018 -6.73330655 -1.68579482 +H 11.78124540 8.74023220 8.27221800 5.35945202 -3.47580303 -1.10880750 +H 7.81172980 12.73106480 9.50578440 0.01208278 0.56179405 0.45761727 +H 6.91147140 11.81437040 8.44614300 -1.81800213 0.14092961 -2.12808760 +H 6.95040700 11.37415940 10.01029340 -4.16952617 -2.69959246 5.61045884 +H 6.64900200 8.98564060 9.46011820 -0.18130613 0.08133522 0.65826385 +H 6.61678920 9.37524020 7.82913040 -2.23449657 2.09476139 -3.07785269 +H 7.24725700 7.86432340 8.27053560 -0.18702330 -0.50460859 -0.14197541 +H 12.50760740 12.30864520 8.81168480 0.19088715 1.49692632 -0.25567242 +H 12.97470820 11.02312720 9.81413300 0.49143405 -0.37888412 0.94746147 +H 13.19689640 10.88172400 8.11682020 1.13721182 -0.86567189 -1.69690388 +O 9.84647840 8.46985080 11.64190260 0.57524171 -2.03297487 6.75018850 +O 12.30270620 9.43866840 12.64238020 1.58244886 -0.87434804 0.45494973 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2,4-trimethylbenzene perturbation=3.0 energy=-176.86381186 stress="-0.0019503085548956227 0.00046627290044151415 -4.846550560775728e-05 0.00046627290044151415 -0.0018355392357002245 -0.00023589515356383362 -4.846550560775728e-05 -0.00023589515356383362 -0.0021691082024806437" free_energy=-176.86381186 pbc="T T T" +C 10.17244560 10.15514140 13.25044240 0.80959693 0.48075044 -2.25431083 +C 11.46760580 10.56064440 12.51044420 -2.60354603 -0.25151588 0.82746390 +C 9.79082680 10.78825700 7.85051640 2.42465419 0.33713700 -2.10986282 +C 8.53214240 10.94344540 8.37780360 0.81575865 1.86283776 -1.84100423 +C 10.10622340 8.78226700 9.26070200 -1.12361677 0.87984497 -0.47578609 +C 10.56301480 9.74647200 8.26947160 -1.02043700 -2.68288358 2.79241715 +C 8.08543580 10.07359020 9.29159260 0.37183013 -1.35431131 0.96499401 +C 8.77547020 8.97438240 9.77921960 4.68409894 3.49760456 -4.72194762 +C 10.42029440 11.66341660 6.71284480 0.20797756 0.31234937 6.74357455 +C 7.77396220 12.08250180 7.84031840 -0.61586694 0.53557982 1.84196753 +C 10.97741740 7.61751700 9.70315920 -5.06685169 4.32894841 6.53465040 +H 9.32582580 10.70831940 12.87474960 -0.58835239 0.77940517 -0.24725783 +H 10.26651780 10.30429000 14.27870180 0.23186370 0.34866846 2.07373862 +H 11.62626140 11.56218620 12.69433820 0.65226832 2.72784839 0.61590956 +H 11.29165720 10.49828760 11.47565640 -0.42309584 -0.35709433 -2.11446250 +H 9.70967500 8.59999720 12.18502480 -0.63054123 -0.22142997 -2.28187709 +H 12.25601420 8.97135640 13.02722520 -0.80314068 -3.08588663 0.43202668 +H 11.53322940 9.52729040 7.93746800 1.53659042 0.11459315 -0.92212598 +H 7.13871820 10.25777580 9.62650000 -2.82956659 0.30074022 1.17926074 +H 8.37019060 8.36315960 10.40899880 -2.47902402 -3.82705474 3.87844939 +H 11.37978440 11.37958420 6.49526220 2.61841551 -1.11219220 -0.49601863 +H 9.88161220 11.65062780 5.91505400 -3.67066748 -0.01052731 -5.27610806 +H 10.49675600 12.67841380 7.08462560 -0.10331175 0.70528164 0.03617006 +H 8.21904040 13.05260460 7.95909020 0.87147389 0.71382666 0.43689100 +H 7.56729720 12.07025300 6.83102480 -0.33729036 -0.59446602 -2.78003271 +H 6.82133080 12.19262140 8.30205820 -1.22281083 -0.04178838 0.70283666 +H 11.39419900 7.16157420 9.00716440 3.90509090 -4.21615953 -6.57323261 +H 11.70261240 7.99030700 10.40605120 0.81534967 0.23449797 0.44644161 +H 10.34737520 6.92534120 10.30165820 0.20822668 -0.01232903 -0.29699890 +O 9.95984260 8.80040040 13.05932820 0.36558660 -1.76681655 2.44041367 +O 12.53799220 9.84075200 12.90887280 2.99933751 1.37454148 0.44382038 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2,4-trimethylbenzene perturbation=3.0 energy=-177.5106368 stress="-0.0009500391968271068 0.0005430157503893594 0.00038103486973563007 0.0005430157503893594 -0.0015744469662404904 9.206513070097597e-06 0.00038103486973563007 9.206513070097597e-06 -0.0010693801156232675" free_energy=-177.5106368 pbc="T T T" +C 9.88123040 9.83220340 12.81853220 -2.52366259 0.38948087 -2.05651030 +C 11.29301240 10.17682360 13.06031000 -2.15051050 -3.74023280 2.49546588 +C 10.59210280 10.02406300 8.77991960 2.38994846 -0.27362998 0.38467686 +C 10.13170240 11.26541620 9.10322100 -1.14791313 3.17509955 0.72126021 +C 8.33372220 9.29784480 8.04541660 1.48351411 2.42304869 0.97821650 +C 9.74167000 9.09555700 8.28073940 -2.75898449 -1.73171493 -1.16876869 +C 8.76703880 11.57340760 8.92264260 -0.62660784 -3.25729105 -1.23291337 +C 7.81873360 10.62340780 8.39030480 9.00674662 -2.81492982 1.04624004 +C 12.06962880 9.69037240 8.96892040 -1.74483742 4.81058942 -0.07899658 +C 11.03210000 12.40243940 9.63916240 -1.48072500 -2.84520771 0.84355461 +C 7.48455260 8.22134860 7.48457840 -2.01367269 4.09082015 1.50534430 +H 9.25914360 10.73479720 12.58862140 0.31970019 -0.08672711 0.09338627 +H 9.34826680 9.33960320 13.63017240 0.36367989 -0.22852576 0.51323051 +H 11.32798220 10.65859840 13.97953660 0.22276057 1.62072499 1.90493957 +H 11.68849100 10.71741680 12.33520940 2.04123271 2.76679885 -3.70272379 +H 9.79432380 9.34798140 10.88848820 0.28030158 1.67330481 -2.72033847 +H 11.68378940 8.32588700 12.65944340 -0.42423317 -0.64222263 -0.83376301 +H 10.12233760 8.10150980 8.02445380 0.10060207 -0.01057719 0.01107158 +H 8.37323660 12.50421480 9.14665200 -0.52129851 2.12857564 0.60181178 +H 6.89718180 10.82773080 8.25948400 -6.65836335 1.65344492 -0.89760940 +H 12.24891540 8.75461800 8.75280480 1.01631978 -5.21189423 -1.23422570 +H 12.69394380 10.33135600 8.33666520 0.07980081 0.10234037 -0.21440277 +H 12.38702620 9.88381780 9.96033000 0.36567229 0.24062503 1.44616097 +H 11.42042200 12.13615280 10.61734900 0.30767410 -0.16095230 0.47528994 +H 11.83522400 12.56391200 9.01823580 2.19171812 0.42933977 -1.67061313 +H 10.50665300 13.29273320 9.76232780 -1.19770942 1.72818519 0.10935374 +H 7.98753000 7.47530460 7.07913900 2.43301018 -3.61524740 -1.97112388 +H 6.85129180 7.88561780 8.26561560 -0.83655943 -0.85837780 1.05400402 +H 6.80156020 8.67861340 6.78163200 -0.35273102 0.02539988 -0.71763450 +O 9.70513880 8.89814540 11.68778620 0.08584462 -1.34669650 3.47110578 +O 11.97442640 8.97695580 13.29419740 1.74928248 -0.43355094 0.84451102 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=3.0 energy=-104.61777262 stress="-0.0006803009767148888 -0.000486940983828891 -7.564910037164362e-05 -0.000486940983828891 -0.0022804061253719177 0.00024504736550453606 -7.564910037164362e-05 0.00024504736550453606 -0.0007343294145763633" free_energy=-104.61777262 pbc="T T T" +C 7.05520080 9.21664460 9.87002380 2.70868612 -0.25567693 -0.38530030 +C 8.33625220 9.45712760 9.02795800 -2.57569206 -7.66183450 0.20885964 +C 11.16004400 11.38233700 10.36111180 3.69803699 -0.57380602 -0.23696171 +C 12.27110420 11.78000140 11.37774480 0.68454175 -0.30323895 -6.04171321 +H 6.35981740 9.90868920 9.59611640 -2.52665020 2.24434236 -0.98283504 +H 7.29287260 9.39850660 10.87880500 0.46300270 0.31542985 1.72108233 +H 8.67982900 10.36501140 9.10023640 2.37715585 5.07642608 0.68303997 +H 8.06321140 9.23767100 7.98547060 0.09800905 0.16282192 -0.38819383 +H 6.23071980 7.76325480 9.01971040 -2.27784620 -1.16184337 -5.11617389 +H 8.93441280 7.67492580 9.59608100 -4.03578039 -7.07029483 1.20402151 +H 10.43388020 12.08753020 10.36707520 -2.67402415 2.53509705 -0.18352378 +H 10.78497120 10.46116060 10.64749740 -1.02428935 -2.16807984 0.60589669 +H 11.90812960 11.90912800 12.28716380 -1.80807717 0.60703892 4.49068320 +H 12.70688940 12.70478020 10.99263960 0.02257226 0.89888511 0.08295415 +H 11.96269360 11.93347140 8.70659000 1.95110300 5.67678035 -2.42377432 +H 13.46973440 10.45847260 10.51282820 -0.45142283 0.48611088 0.32198308 +O 6.57453400 7.91838660 9.82400180 1.80948204 -0.33807129 4.67080525 +O 9.30980040 8.43897020 9.45750260 3.97120614 8.69186349 -1.62547998 +O 11.69713740 11.15628400 9.02451220 -2.03059798 -5.34214086 2.95289735 +O 13.26438840 10.82985720 11.40224440 1.62058442 -1.81980941 0.44173287 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=3.0 energy=-104.94974077 stress="-0.00019658288350427538 -8.257194511672655e-05 -0.000448220284004284 -8.257194511672655e-05 -0.0018736898360812732 -4.007049482967965e-05 -0.000448220284004284 -4.007049482967965e-05 -0.0018118076323885902" free_energy=-104.94974077 pbc="T T T" +C 7.16815700 9.27643980 10.02067500 1.08647128 -1.59314232 -2.79911352 +C 8.46534440 9.68000380 9.30068180 -0.45405003 -3.05673788 1.62230615 +C 12.68649380 11.61225840 10.93082300 -2.56601281 5.13272713 -0.71396625 +C 11.36334300 11.74459840 10.22150720 -1.50342906 0.19868521 1.32532519 +H 6.40792960 9.93273840 9.72759280 -1.60161437 1.32519113 -0.51903859 +H 7.29717640 9.33651480 11.03972480 0.30020444 -0.09746226 2.64786478 +H 8.70934520 10.66993540 9.48662820 0.72779482 2.14808142 0.57136668 +H 8.34572700 9.55104140 8.26339400 -0.24508437 -0.12674209 -1.88344049 +H 6.48263580 7.85878820 8.90863600 -3.82975788 -0.37506820 -10.09570980 +H 9.29481900 8.00108460 9.71777980 -2.52472579 -7.55845406 -0.33953660 +H 12.62071720 12.30429040 11.76767640 0.01021202 0.46230149 1.00355466 +H 13.37551080 12.06813080 10.29215360 1.73275249 0.74923520 -1.38637411 +H 11.04741000 12.77315560 10.02354520 0.37000221 0.56218911 0.36891360 +H 10.54751600 11.32179440 10.86153680 0.13511456 0.05366314 0.30586400 +H 12.46197680 10.00396240 11.82382300 -0.70890017 -0.71000411 0.77311841 +H 11.26876900 10.20890620 9.08026560 -0.07048639 -1.90380334 0.24974839 +O 6.77986820 7.90100080 9.69363500 4.23752751 1.10525587 10.55572036 +O 9.55846560 8.82486100 9.74906900 2.34736571 8.25890950 0.22542224 +O 13.06290040 10.41618240 11.21389780 2.35939398 -5.22042132 0.68786653 +O 11.30219400 11.14516780 9.00113440 0.19722185 0.64559637 -2.59989162 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=3.0 energy=-105.86071841 stress="-0.0002394261750046378 -0.00017554319938807087 0.00023335279341007848 -0.00017554319938807087 -0.0019305178092385257 4.995353755694998e-05 0.00023335279341007848 4.995353755694998e-05 -0.0005360540335254405" free_energy=-105.86071841 pbc="T T T" +C 7.22646220 9.29505040 9.87559980 -1.44581455 -0.60114471 1.26935181 +C 8.35241600 9.50187840 9.02621740 2.04296997 -0.45050887 -1.97264078 +C 12.58488940 11.05753620 11.44420000 -1.21417514 0.98040716 -3.92512251 +C 11.20139440 10.87546660 10.76854340 1.36350034 0.92845447 2.47702830 +H 6.46512780 10.02193740 9.77155640 -0.96310168 1.51778119 -0.42419102 +H 7.47217880 9.30689680 10.91320100 0.67522414 0.17655785 1.21461384 +H 8.82861740 10.44137420 9.20463460 0.48490515 1.02491444 0.24772322 +H 8.04674520 9.51376400 7.95940260 -0.07230248 -0.04889109 -0.07040638 +H 6.17689020 7.95185180 8.86743660 0.18856059 0.13587408 0.24304006 +H 8.92327180 7.70643160 9.27628260 -1.96169356 -3.72820042 0.32524062 +H 12.73349620 10.37207260 12.17475340 0.68510217 -2.48648862 2.51398282 +H 12.63824680 12.02981740 11.81428300 0.04596120 1.92396872 1.04240686 +H 10.44120060 10.98702060 11.52977740 -0.54268448 -0.12494946 0.62460511 +H 11.12812340 9.92738700 10.36661740 -0.18006992 -2.68371736 -0.98473623 +H 13.68567000 10.20687680 10.12479260 0.60397480 -4.91633792 -1.79564253 +H 11.68477140 11.95147220 9.25490000 0.92123551 0.00492272 -0.58253135 +O 6.64293220 8.02818840 9.72712320 -0.69989706 -1.76856913 -0.55563779 +O 9.37266020 8.49257760 9.20916820 1.76257649 3.74838656 -0.29297393 +O 13.60162880 11.04707960 10.41795280 -0.35074292 4.54952070 1.79345026 +O 10.94039900 11.83431560 9.84023080 -1.34352857 1.81801972 -1.14756039 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=3.0 energy=-105.81496431 stress="-0.00046868092459435303 0.00014259082739949565 -0.0001439550402906491 0.00014259082739949565 -0.0008689547531312973 -0.00010971390901474325 -0.0001439550402906491 -0.00010971390901474325 -0.0011810399773872422" free_energy=-105.81496431 pbc="T T T" +C 7.15816640 9.28627240 9.87750380 0.35437049 -0.84251986 -1.48514323 +C 8.47098420 9.36830780 9.08649860 -1.48702483 -1.55184834 0.77245010 +C 12.50398140 11.69769500 11.31893580 0.20643224 1.49987683 -4.79769070 +C 11.18741000 11.50415680 10.69532420 -2.41838752 1.39844553 -0.75646309 +H 6.45012640 9.98574960 9.47224100 -0.72525130 0.66816334 -0.36022384 +H 7.33174900 9.52621580 10.88787660 0.26934571 0.29488400 1.61903584 +H 8.87811800 10.33212680 9.11276260 0.74407551 1.83228543 0.07881386 +H 8.27088180 9.10609680 8.06094400 -0.24297845 -0.12398062 -1.09155793 +H 6.29742340 7.76653320 9.06647520 -2.34022798 -1.29582669 -5.95042144 +H 9.00528300 7.65519180 9.80876780 -0.77609562 -1.23490907 0.22047925 +H 12.46515180 11.64076680 12.30709040 -0.18236321 -0.21325292 4.83972303 +H 12.88150020 12.66996520 10.97929100 -0.01575506 0.45241129 0.40181282 +H 10.43716300 12.23636320 11.07193280 0.32826239 -0.06953300 0.10328812 +H 10.76260940 10.55215260 10.90645620 -0.33400468 -1.50885011 0.54475176 +H 13.25367680 9.96023360 11.00833600 -0.56755435 -3.18665192 1.02285317 +H 11.78814460 11.14906160 8.91129040 2.25120518 -1.72014136 -1.29549350 +O 6.61082260 7.94662240 9.86808780 2.55021251 1.50229817 5.99691031 +O 9.41820860 8.48739140 9.62407160 1.69668022 0.78928374 0.18076168 +O 13.40329040 10.82295600 10.73565280 2.28089132 1.51599166 -1.53571177 +O 11.11151600 11.67110900 9.25998100 -1.59183257 1.79387388 1.49182556 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=3.0 energy=-105.13374504 stress="-0.0007565994873865533 -0.00027231492729069286 -0.00024075663381443847 -0.00027231492729069286 -0.001962401884525115 0.000253957101057207 -0.00024075663381443847 0.000253957101057207 -0.00164138635270242" free_energy=-105.13374504 pbc="T T T" +C 6.99821720 9.27580480 9.85851500 3.00056259 0.26524029 -0.15074031 +C 8.21181120 9.59288060 8.95102400 -3.97279588 -3.95036802 -0.81462564 +C 11.28179060 11.11178900 10.35747180 2.48201043 0.63195688 2.42462460 +C 12.53589900 10.27594540 10.37420440 -0.76594351 2.53770792 -0.68928596 +H 6.20982320 9.91488360 9.68133400 -2.11977566 1.82178027 -0.45886266 +H 7.33880200 9.35319600 10.87005460 0.25554408 0.58753479 1.13807491 +H 8.51452620 10.50849900 9.09133440 1.72382628 5.43118429 0.76490085 +H 7.88195500 9.47260800 7.92020040 -0.44148701 0.23062569 -0.83150129 +H 6.18423700 7.76743980 8.96674220 -0.62968837 -0.19393448 -1.06771147 +H 8.97890900 7.84365100 9.29512180 -0.55526971 -0.56720682 0.02751443 +H 10.49025340 10.52696500 10.62979320 -2.55592842 -1.76082964 0.86012960 +H 11.11676420 11.48551880 9.42220060 -0.43592706 1.32079681 -2.76701611 +H 12.44868800 9.50082740 9.71261620 -0.39681094 -2.30313956 -2.12444537 +H 12.68307920 9.85183720 11.29225620 0.29783134 -1.28512415 3.17639704 +H 11.37746620 11.97928520 12.08014460 -0.41500215 -2.56876003 7.52099654 +H 13.61324840 11.83783580 10.40864700 -0.14634927 2.74118003 1.40394422 +O 6.67130280 7.95880760 9.75937900 -0.32163148 -2.63421323 0.64905545 +O 9.24479060 8.75818200 9.17540860 3.06105063 -0.98620837 0.75491313 +O 11.41770340 12.24669220 11.25869600 0.38713494 2.50395660 -7.90143859 +O 13.65031380 11.01096440 10.00229780 1.54864917 -1.82217927 -1.91492338 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=3.0 energy=-103.66642587 stress="-0.0012581158742620447 -0.0006050674297793374 -0.0007259448208770168 -0.0006050674297793374 -0.0015396850372016114 -0.0001873716643362969 -0.0007259448208770168 -0.0001873716643362969 -0.0023193725908598655" free_energy=-103.66642587 pbc="T T T" +C 7.36439940 9.35430620 9.96417300 3.42809490 -2.70012006 -2.04405739 +C 8.60579660 9.61080000 9.10457160 -0.32389278 0.44429026 2.36410610 +C 12.25876180 10.25881080 10.57879680 -0.45845339 -2.27743531 3.48386147 +C 12.57385460 11.47558100 9.97745840 0.16471684 4.55015349 -2.03786435 +H 6.70843100 10.07755260 9.87725460 -3.58375254 4.11518953 -0.56401552 +H 7.64137080 9.25663760 10.94072300 0.98426752 -0.07505518 3.09908382 +H 9.08248160 10.53069440 9.42100520 0.22772851 0.63485277 0.12269819 +H 8.31203360 9.72200000 8.11874460 -0.77450544 0.33681423 -2.67836244 +H 6.39523180 8.12853860 8.80278120 -0.65147132 0.09455302 -1.31652268 +H 9.12638420 7.80183340 9.26209380 -1.67731836 -3.21686282 0.08796531 +H 13.14919260 9.69046300 10.86148320 0.43937385 -0.15149950 0.00229533 +H 11.68824340 9.63375560 9.95227200 -1.20416375 -0.96776560 -0.77932799 +H 13.13747540 11.38981940 9.03287660 -0.25939649 -0.25792004 -0.09858830 +H 13.21196740 12.12362800 10.58822540 0.26910980 0.07556992 0.47411143 +H 11.90784500 10.76409980 12.39308460 11.40824021 6.99910583 14.49093130 +H 10.86314500 12.22371720 10.33858540 -6.85510250 -0.75947562 9.20254821 +O 6.81439720 8.11018220 9.65053120 -0.15961967 -1.65890844 0.85377035 +O 9.55645400 8.60913540 9.23552440 2.58855143 2.04164978 0.03649316 +O 11.46304100 10.48360720 11.81179120 -11.17992072 -7.31454019 -15.43077826 +O 11.36771180 12.27582620 9.67380780 7.61751389 0.08740391 -9.26834774 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=3.0 energy=-104.71856328 stress="-0.0005032401918319142 -0.0005131417968073249 -0.0009313206800227453 -0.0005131417968073249 -0.0010832922085290237 0.00035631647134817563 -0.0009313206800227453 0.00035631647134817563 -0.002333119439811514" free_energy=-104.71856328 pbc="T T T" +C 7.25518320 9.12040660 9.98327300 0.17138228 2.83218819 -2.16787996 +C 8.48287640 9.73257200 9.20657400 0.25833476 -1.79300463 4.50166390 +C 12.05271420 12.05242440 10.79171580 -0.47623673 -2.92560477 -0.45513543 +C 12.62569120 10.90851400 9.89392840 0.04878095 -0.15531785 5.99693643 +H 6.39767820 9.80303120 9.75506080 -0.07593943 -0.36599332 -0.00048162 +H 7.42281020 9.23719760 11.01763700 0.38420945 -0.33702843 1.56886058 +H 8.72215440 10.71846240 9.58630020 0.07935842 0.48262425 0.16133485 +H 8.30855740 9.75236960 8.20738220 -0.51455906 0.01888105 -3.51080649 +H 6.71306360 7.74960940 8.85986860 -4.46038848 -0.81064578 -10.64816061 +H 9.36830100 8.05468800 9.53517160 -2.31719984 -7.35184756 -0.07590791 +H 12.59567060 12.88934560 10.58406680 1.58328700 3.06857240 -0.74993835 +H 12.23552340 11.81971140 11.82843360 -0.03301616 -0.38189829 0.65538688 +H 13.68214720 10.91699560 10.01781000 1.41646101 0.25294577 -0.08810638 +H 12.38436200 11.05355580 8.95244840 -1.33867001 0.75251941 -5.15203610 +H 10.54560940 12.63560900 9.84869260 -1.13880087 3.20371201 -6.22617114 +H 11.34561540 9.48114960 10.15719440 -2.31154824 -0.50237269 -0.58796145 +O 7.03096460 7.80706440 9.62884520 4.23173414 -0.53999438 10.57680826 +O 9.62114400 8.88512580 9.53743620 2.28293003 7.89243152 -0.37498198 +O 10.66595220 12.24533180 10.62045400 0.31860436 -2.99138782 6.07340103 +O 12.23858060 9.64934180 10.38556940 1.89127642 -0.34877907 0.50317550 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=3.0 energy=-105.56488534 stress="-0.0008926959246764214 -0.0001791680369525462 -0.00037964337520808746 -0.0001791680369525462 -0.0011274597610206247 0.0003306733933837215 -0.00037964337520808746 0.0003306733933837215 -0.0004756328235644169" free_energy=-105.56488534 pbc="T T T" +C 7.16843460 9.36528940 9.94822740 0.24419799 -0.54760144 -1.59906622 +C 8.48424720 9.47657120 9.15555820 -2.78994265 -1.45924273 0.17071617 +C 11.61539440 11.73225820 11.14992880 1.01221262 1.05829809 -0.27961446 +C 11.77975540 10.35346400 10.71760080 0.68771571 -1.07806196 -1.92936449 +H 6.54621860 10.20139380 9.71452320 -0.80321969 1.01112821 -0.13716891 +H 7.37252600 9.35226460 10.99200360 0.17857459 -0.16838686 1.20620841 +H 9.00530400 10.32795180 9.40746540 1.29341442 2.37839424 0.63745979 +H 8.26188360 9.49241320 8.10347620 -0.39291934 0.35526779 -1.19013075 +H 6.14398120 8.16344400 8.77122540 -0.94435829 0.25421745 -2.60025258 +H 8.75521940 7.57576900 9.45684660 -0.13509964 0.29233046 -0.08216814 +H 11.44158100 11.79128500 12.19846560 -0.22060556 0.04679463 1.42594564 +H 10.78511020 12.18142840 10.65930900 -0.95810598 0.62454119 -0.64559135 +H 10.93505800 9.73426820 10.92402160 -1.11034529 -0.50034127 0.08735860 +H 12.59639600 9.86732500 11.21996300 0.97034053 -0.32770268 0.61762983 +H 13.47910680 12.28973080 11.30031100 2.40138257 -0.84328373 1.77385307 +H 12.56630680 10.87213460 9.08979220 7.36369411 8.31382535 -2.63525854 +O 6.47055420 8.12982240 9.63650220 1.34286582 0.00241970 2.90684336 +O 9.27318520 8.40538260 9.43440720 2.00578754 -2.11566696 0.68900357 +O 12.76131100 12.53905880 10.77967540 -2.50753352 0.85491662 -1.72835098 +O 12.02674280 10.26104580 9.27959640 -7.63805594 -8.15184609 3.31194797 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=3.0 energy=-104.77835295 stress="-0.000704793220260676 -0.0007300008156503991 -0.0005882506134245048 -0.0007300008156503991 -0.0013380785814547322 -0.00019213025955047068 -0.0005882506134245048 -0.00019213025955047068 -0.0017132317088920039" free_energy=-104.77835295 pbc="T T T" +C 7.20956340 9.36100960 9.99684980 2.23199364 -0.62754217 -2.97413192 +C 8.49052200 9.66818280 9.17850480 1.03310535 -2.76214882 9.00981464 +C 12.41070100 10.37197520 9.96087700 1.38144724 -1.32853211 0.21848930 +C 11.65127040 11.58435300 9.54078680 3.33056175 0.24105029 5.51144891 +H 6.49929360 10.07437240 9.80548520 -2.20963032 2.25485563 -0.56295894 +H 7.38555100 9.32130240 10.99975280 0.92092565 0.19828026 3.09031420 +H 8.87976240 10.54222920 9.60051160 0.98677713 1.78671524 0.40174046 +H 8.33029480 9.73745520 8.25225760 -1.26470329 0.35958562 -7.80607574 +H 6.42759840 8.05051420 8.79026820 -0.34722093 0.02074850 -0.82530538 +H 9.08068240 7.85347160 9.50236300 -3.91337531 -7.12636137 -0.27395961 +H 13.19745300 10.09785560 9.22984700 -0.05728216 0.17828887 -0.09978802 +H 11.76176060 9.50338060 10.03288340 -0.41720159 -0.23503244 0.11524952 +H 11.20809780 11.45231040 8.69427620 -2.94907028 -0.90982378 -5.52861972 +H 12.35940840 12.38250400 9.46658040 0.89380312 1.17024558 -0.44898415 +H 13.73000560 11.07740940 11.24161200 2.28445173 2.00394326 -0.19361992 +H 11.06052960 11.71702300 11.35425580 1.38387455 -0.72583318 2.89882148 +O 6.77132920 8.08935400 9.68086520 -0.71307091 -2.13969612 0.38687890 +O 9.48650580 8.61649780 9.52789400 3.27982530 8.05473200 -0.45244739 +O 13.03868460 10.46850740 11.28777940 -2.84741624 -1.67084241 -0.44442350 +O 10.72551900 11.90323320 10.51950400 -3.00779442 1.25736715 -2.02244313 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=3.0 energy=-104.14294718 stress="-0.001572551394952923 -0.0009209687813714478 -0.0012403425715997068 -0.0009209687813714478 -0.0011469465139757457 0.00018009877079339792 -0.0012403425715997068 0.00018009877079339792 -0.0020811102513374037" free_energy=-104.14294718 pbc="T T T" +C 6.87113960 9.21194320 9.86984780 -0.06650965 0.31227363 -1.43550623 +C 7.99694320 9.49832500 8.95002640 2.18765967 -0.13565834 0.97285223 +C 11.84310480 12.01994080 10.86401360 -2.86750200 -2.70963912 0.45843641 +C 11.73077300 10.49942040 10.52694640 5.35987950 3.27656865 -0.48065469 +H 6.09130520 9.91648720 9.67264420 -1.15734834 0.72545856 -0.27299606 +H 7.19919900 9.41084180 10.82702720 0.67883098 0.10388501 2.63611358 +H 8.39824640 10.53465900 9.01059860 -0.13176806 -0.32903221 0.41012576 +H 7.72004380 9.39231000 7.95294340 -0.84598074 -0.33003952 -2.35502425 +H 6.03304260 7.76599320 9.05975540 -5.50948771 -1.65031338 -9.45730592 +H 8.79715860 7.81898700 9.32760860 -4.44673761 -10.79730674 1.87401835 +H 11.06417500 12.23389440 11.59763140 -0.40522009 0.20669203 0.65643005 +H 11.55877780 12.53962540 10.01606060 -0.45666681 1.36046483 -2.15958960 +H 10.83962640 10.20720740 10.19477500 -3.81742354 -1.16500469 -1.84464504 +H 11.96206180 9.97432880 11.39190400 0.47311291 -1.43975703 2.12368669 +H 13.28967580 12.06486460 12.04882000 0.98090564 -1.35525076 3.23279106 +H 13.51103540 10.65993060 9.73277160 5.47843736 3.52125374 1.82425370 +O 6.44677480 7.88286580 9.77956080 5.10950018 0.66963674 9.47431289 +O 9.10392740 8.58216500 9.19358460 4.17100991 11.47223815 -1.82574315 +O 13.06701500 12.42403140 11.23935320 1.93879290 2.11546556 -2.30175392 +O 12.77960640 10.22010740 9.53148360 -6.67348450 -3.85193511 -1.52980186 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=3.0 energy=-130.92583246 stress="-0.0011364820621903812 0.0001229523308745063 0.00013577983049794859 0.0001229523308745063 -0.0010134925381629937 0.00016716215710741697 0.00013577983049794859 0.00016716215710741697 -0.0009074445732918287" free_energy=-130.92583246 pbc="T T T" +C 8.17298840 11.39372800 11.96652660 2.85078990 -0.71625671 0.37285303 +C 9.47239800 12.13850400 11.80553800 0.67606562 -0.10274477 0.70165369 +C 11.47333620 10.21588040 8.28655300 -3.95000261 -1.69690391 -0.46020432 +C 11.28893680 9.68331260 9.64009240 -0.61509454 -0.51191231 2.19858413 +C 9.88430740 8.62561400 7.53885260 1.14233443 -0.61214662 -1.64357068 +C 9.70317920 8.11298300 8.89271920 0.31770703 1.56600590 -0.31841883 +H 7.52884340 11.64238740 11.22528460 -2.34516300 0.98753977 -2.71860451 +H 7.75106640 11.62707680 12.87519800 -1.19703773 0.72614462 2.45359343 +H 9.35385480 13.19967140 12.01602240 -0.05101118 0.42078842 0.22466700 +H 9.82628540 12.06858940 10.78543100 0.25464025 -0.14099113 -0.83487839 +H 8.82373120 9.71039580 11.22728000 0.92319785 -0.63867429 -1.83652717 +H 10.23059120 10.73270660 12.86215420 -0.88361034 -2.96678453 0.56800687 +H 12.40895540 10.54055440 8.13611360 3.80409175 1.15505790 -0.78811205 +H 10.77222900 11.03341840 8.13443480 -0.37579879 0.60468601 -0.16810611 +H 9.19522780 9.36736980 7.29051440 -1.86940028 1.66341613 -0.27837384 +H 9.79987140 7.86924080 6.75408880 -0.17646163 -0.50335966 0.03982493 +H 11.99780500 8.88271280 9.88155880 0.32263157 -0.23670667 -0.14650955 +H 11.39348660 10.43725000 10.44750280 -0.02198064 -0.01162778 -0.31571604 +H 8.74135620 7.78313840 9.02868940 -2.79061113 -0.87794514 0.44685666 +H 10.33456720 7.32126920 9.04374620 2.05092885 -2.50510976 0.57605532 +O 8.40496080 10.01870740 12.01411840 -0.80507372 -0.85710409 1.83687846 +O 10.48408000 11.60546740 12.69469160 0.56052505 3.27130431 -0.80375367 +O 9.94797880 9.11232700 9.83821280 0.69180278 1.41435693 0.67545165 +O 11.16626400 9.17308580 7.31725320 1.48653050 0.56896738 0.21834998 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=3.0 energy=-129.76394116 stress="-0.0006016191270589785 -0.00030583580089649004 0.000875124297656959 -0.00030583580089649004 -0.00161833783887405 -0.00027708143673843826 0.000875124297656959 -0.00027708143673843826 -0.002133355664803869" free_energy=-129.76394116 pbc="T T T" +C 8.09955160 11.15705620 11.73582920 -0.12394325 -0.76602107 -1.50556775 +C 9.18076340 12.11901880 11.82850580 2.89400957 1.71140015 0.40927974 +C 10.87605980 7.86533700 9.29344520 -2.29195849 4.37923437 -0.66019080 +C 9.63070660 8.28556460 8.50677340 0.94735352 -1.76639102 0.89525575 +C 11.73729280 10.09221920 8.98568800 -4.70159635 -3.72103256 -0.12745094 +C 10.45604160 10.45191020 8.20547660 1.04469350 -2.25260723 2.03530793 +H 7.31718640 11.56330820 11.10994560 -0.67945298 0.21658008 -0.55092142 +H 7.68395640 11.01701560 12.69065240 -0.66159170 -0.73592546 1.58832176 +H 8.91803040 13.08878720 12.32898140 -0.07720954 -0.69553285 -0.04860806 +H 9.57550880 12.43653980 10.83160080 -0.23129795 -0.25491559 0.07231385 +H 8.76010320 9.96107580 10.39646720 2.15610300 0.78793823 -10.67070702 +H 10.31604200 10.69170680 12.39541220 -0.03957232 -6.57794432 -1.39404499 +H 11.11062240 6.91151280 9.16333460 1.09033252 -4.47853838 -0.63037759 +H 10.68773880 8.09200500 10.30027560 -0.48862955 0.05033164 2.22975725 +H 11.59591800 10.32164760 9.99609600 -0.23975592 0.52542607 2.14412708 +H 12.52686520 10.57093240 8.63260380 3.93467699 1.95685469 -1.82991156 +H 9.75058480 8.04774200 7.49321800 0.40669455 -0.74857156 -2.13233854 +H 8.76689640 7.78431160 8.86055100 -1.17793761 -0.86030270 0.54782883 +H 10.24016620 11.44925220 8.34451100 -1.06554696 2.46917939 0.61417796 +H 10.63618200 10.31109780 7.19921320 0.41093877 -0.52935307 -2.74778986 +O 8.58551200 9.90865820 11.21910200 -2.51692083 -0.75518997 11.14560212 +O 10.32176120 11.55218980 12.57595140 -0.78701939 7.06519404 1.06323710 +O 9.35874440 9.60924360 8.61256680 -0.39508429 3.44345392 0.55547851 +O 11.93268220 8.64233720 8.87175780 2.59271473 1.53673319 -1.00277935 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=3.0 energy=-130.42333741 stress="-0.0007764224829213037 0.0002188329148286621 -0.0003793610967163602 0.0002188329148286621 -0.0018372932994928897 -0.0006499753875325054 -0.0003793610967163602 -0.0006499753875325054 -0.001377815854595199" free_energy=-130.42333741 pbc="T T T" +C 8.49236860 11.08528560 12.25405260 1.88229794 2.88913308 0.40788657 +C 9.63783460 11.94196080 11.64452800 -0.42644896 -2.13400502 5.25570236 +C 11.68003320 8.75493000 8.84147300 -1.41234904 0.32383742 -1.56493211 +C 10.41877160 8.13291040 9.30532280 -0.30443259 1.50994265 0.08714076 +C 10.45149040 10.51034560 7.84266740 -0.48240489 -3.66742350 -2.11396147 +C 9.19724460 9.89748160 8.26276880 -1.15157517 -1.81789137 1.47598220 +H 7.62491360 11.34368660 11.77426960 -2.88600897 0.88536397 -1.54259109 +H 8.35712560 11.33070760 13.29739600 0.07732968 0.31329751 0.76583520 +H 9.49285800 12.92508640 11.87287220 -0.60024714 3.14636926 0.52138821 +H 9.67944000 11.80593460 10.67383180 0.23903161 -0.78437454 -5.40324274 +H 8.86635180 9.49021540 11.23537480 -0.03810820 0.14562904 0.11882223 +H 10.79899280 10.64717320 12.44833660 -0.04252957 -1.28338679 0.23331636 +H 12.42026260 8.02718680 8.63843460 1.02464748 -0.94396878 -0.42014557 +H 12.00957840 9.41113120 9.57340160 1.06041107 1.63067043 1.80485617 +H 10.77053480 11.16652780 8.50486200 1.72547134 3.48829459 3.50765908 +H 10.31890360 10.97083500 6.91501080 -0.23079438 1.04965035 -1.84279529 +H 10.06817720 7.43462540 8.63640920 -0.73405202 -2.09913124 -2.07508168 +H 10.49967400 7.66708500 10.22812180 0.52365380 -1.10093601 2.16474206 +H 8.43468800 10.59343480 8.52696500 -0.71984964 0.99265509 0.32810015 +H 8.74612140 9.22770800 7.53159260 0.11421321 -0.25243418 -0.61765781 +O 8.75845460 9.78713260 12.17425640 0.95340263 -4.17778503 -0.31413454 +O 10.85519000 11.58215320 12.27444900 0.88321608 1.01405128 -0.14715841 +O 9.36624040 9.07159600 9.48808400 -0.23290418 1.44525741 -0.49443799 +O 11.43289760 9.50218300 7.62761200 0.77802989 -0.57281561 -0.13529264 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=3.0 energy=-129.69003892 stress="-0.0008780623882138227 0.0003189472579776144 -0.00043275137771876793 0.0003189472579776144 -0.001967690633524441 -0.0005737651255583719 -0.00043275137771876793 -0.0005737651255583719 -0.0017606753858332171" free_energy=-129.69003892 pbc="T T T" +C 8.30714740 11.61424680 12.32495480 -0.65312264 -1.24158845 0.84263320 +C 9.58168120 11.99460220 11.65647620 -0.28686451 -0.96753027 2.82665906 +C 10.20489940 10.10862680 7.55184320 -1.91594795 1.40117767 4.37196158 +C 9.23805900 9.31417860 8.37025220 0.15779922 0.74938080 0.67974271 +C 11.94619960 9.06520220 8.62963580 -0.78490774 -1.18045490 2.26691322 +C 11.00531760 8.10996700 9.42842980 -2.41053615 6.09520449 -3.17280642 +H 7.46267560 12.10247120 11.88767700 -0.95461599 0.62003359 -0.63242188 +H 8.26919740 11.85249020 13.40779000 0.38036618 0.00320492 -0.31201781 +H 9.75455960 12.99913780 11.84410420 0.28605539 2.53772192 0.08912339 +H 9.55791120 11.81896260 10.64730420 -0.09783699 -0.58244379 -3.11429480 +H 7.93721160 9.93745380 11.45330200 -1.42614112 -2.01267712 -7.10339476 +H 10.40453020 10.47525360 12.44531420 -1.07210479 -3.74755985 0.63858558 +H 9.82317840 11.08734420 7.49009420 -0.78501487 1.64222472 -0.73545189 +H 10.38443480 9.70157560 6.66831360 0.88566894 -2.07171522 -4.44162049 +H 12.21114680 8.54094000 7.77856820 0.71639142 -1.17196107 -2.51149481 +H 12.85279820 9.18494880 9.20550420 0.49346526 0.67749218 0.37846719 +H 8.93963860 9.78418820 9.31664880 0.10637204 0.97928686 0.21226166 +H 8.35506440 9.11995480 7.86257460 -2.16430503 -0.25727123 -1.40796226 +H 11.35161280 7.20858560 9.55957940 1.78476955 -5.24863564 0.38441034 +H 10.80810480 8.57722540 10.34202940 -0.42957539 0.82534126 2.09362909 +O 8.09631060 10.16668520 12.27722360 1.58836617 2.36776971 7.08508239 +O 10.64396160 11.33929820 12.28671640 2.27048028 2.98921962 -0.36080729 +O 9.72029420 8.08425700 8.68636980 1.89276811 -3.38049596 0.85908527 +O 11.32793120 10.27417980 8.32295980 2.41847062 0.97427579 1.06371773 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=3.0 energy=-130.11217302 stress="-0.0007489774438231523 0.000596800750670397 -0.00030370235945462626 0.000596800750670397 -0.00168580953868329 -0.0007064866228261469 -0.00030370235945462626 -0.0007064866228261469 -0.001591290265318544" free_energy=-130.11217302 pbc="T T T" +C 8.07481620 10.99760100 12.05178280 2.19838612 -1.34779625 -2.18533274 +C 9.17668680 11.90416780 11.82321000 2.29978944 1.44488651 -1.09484929 +C 11.27147500 9.24185520 9.86359460 -2.03118190 -1.14505012 -6.96970916 +C 11.77595940 10.19585940 8.73770540 3.83163808 -7.54339258 0.41296033 +C 9.52499260 8.52215300 8.37945380 0.62629604 2.54700808 -0.80385691 +C 10.16080160 9.45492600 7.30134880 -1.79131019 -1.43296828 1.44729004 +H 7.41310060 11.10813780 11.27470580 -2.27024575 0.39682908 -2.14241329 +H 7.62962260 11.18098060 12.92276740 -2.05202118 0.79847472 3.92009578 +H 8.92597940 12.93471340 11.89266400 -0.89291262 1.34507250 0.04448835 +H 9.64851680 11.83391180 10.81377480 -0.49188626 -0.44190773 -0.14745138 +H 8.88788300 9.39261420 11.25583720 0.42980616 -0.25980735 -1.46483420 +H 10.23766540 10.85188840 12.98494060 0.15981171 -1.60065393 0.46172352 +H 11.41415980 9.62436080 10.73353040 0.56450767 2.60544904 5.97457522 +H 11.72697360 8.27658840 9.79647080 0.72275913 -0.93326235 -0.19424000 +H 9.91412640 7.56770260 8.28907400 0.96330057 -2.55121867 -0.33399259 +H 8.45623440 8.49504920 8.33552020 -1.01445253 -0.00682500 -0.32010213 +H 11.42034960 11.08120060 8.82259540 -2.63960056 6.32475998 0.54816507 +H 12.88846960 10.17763100 8.78246220 -0.32035213 0.43270057 0.15633370 +H 9.92659480 9.03999700 6.37300300 0.03887691 -0.88959468 -2.08483998 +H 9.62720500 10.37027740 7.33705380 -0.65151847 1.68588209 0.21562115 +O 8.55020040 9.68629920 12.09748440 -0.09420000 -1.35961856 1.82335762 +O 10.21729120 11.77033760 12.75516480 0.73389646 1.01212912 0.67946859 +O 11.51089680 9.60455300 7.47231380 1.11484143 0.22198293 -0.29878033 +O 9.82971160 9.04536500 9.63370100 0.56577187 0.69692089 2.35632263 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=3.0 energy=-129.72183893 stress="-0.0010359324798855534 -0.0005458901151380476 -0.0008622007786571243 -0.0005458901151380476 -0.001819320243572487 -0.00037602332488111167 -0.0008622007786571243 -0.00037602332488111167 -0.0014389355705670276" free_energy=-129.72183893 pbc="T T T" +C 8.47914660 11.76452400 12.45511800 -1.70260622 0.91460185 -0.22902530 +C 9.65801800 12.32786300 11.74500440 -1.23612392 -8.26180252 -3.88311276 +C 9.36380440 9.03514500 9.35290300 2.93867216 -0.37137051 -1.87241821 +C 9.55416740 8.05446020 8.18135120 1.57748568 3.57021819 0.37693528 +C 11.58588400 9.76905600 8.99574540 -0.65780556 -0.34022931 1.40398464 +C 11.71432320 8.86929720 7.84373120 1.87489648 0.33406574 1.34078725 +H 7.67694680 12.53061280 12.56172960 0.20495517 0.21522248 -0.07896060 +H 8.71238920 11.47275720 13.43433740 0.76461635 -0.34310296 1.82493930 +H 9.91584920 13.17016720 12.10509900 2.45858378 6.10741135 2.80865450 +H 9.36302220 12.44186760 10.68728920 -0.01821012 0.40697845 -0.19931454 +H 7.45993020 10.78680260 11.13009740 -1.52723345 0.76433463 -2.79833634 +H 10.59494700 10.62299040 11.34238940 -2.53985956 -8.62574256 -5.25385824 +H 8.77713120 8.62262780 10.06948240 -2.00117444 -1.32007322 2.50369830 +H 8.94465480 9.96363340 9.02746640 -0.44406678 1.03338799 -0.55560157 +H 11.25445600 10.72907260 8.73288740 -0.67624172 1.87759663 -0.90699547 +H 12.46953160 9.91767280 9.54658560 1.67099585 0.02301084 0.72178354 +H 9.87822720 7.12786880 8.50903460 0.90871623 -2.25466159 0.89167332 +H 8.65637960 7.96677680 7.67634340 -1.96872778 -0.24628553 -1.53148467 +H 12.34697580 9.30062520 7.11360600 1.09558317 0.67684778 -1.06300247 +H 12.15288720 7.95422180 8.15894800 0.99578069 -1.45913784 0.61612347 +O 7.89671300 10.59878520 11.91524080 1.51398189 -1.45910189 2.06244833 +O 10.75527260 11.34342040 11.75553300 2.09829074 10.42496274 5.84986255 +O 10.54775440 8.63523300 7.26730140 -4.73802438 -1.20389364 -1.94762714 +O 10.65350520 9.27359560 9.97406780 -0.59248425 -0.46323712 -0.08115316 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=3.0 energy=-130.24905385 stress="-0.001084860493802557 0.0006149230473155086 -0.0005497710730295036 0.0006149230473155086 -0.002190066310072573 0.00014582954024340734 -0.0005497710730295036 0.00014582954024340734 -0.0012557881658486376" free_energy=-130.24905385 pbc="T T T" +C 8.23132780 11.60655540 12.07682100 2.10596424 1.19725197 -2.03297629 +C 9.61422160 12.26170520 11.83824800 -2.50742717 0.63307397 1.70414625 +C 10.61916400 8.72260380 9.89973160 3.90932148 -3.08979911 -1.71953694 +C 11.82184900 8.69905720 8.90402800 -1.32574656 2.03276459 1.35456277 +C 9.21841860 9.33264100 8.14822760 3.99664273 4.97867524 1.67826443 +C 10.38343980 9.40294320 7.25230220 1.03699743 -0.05719088 -0.39062345 +H 7.52079760 12.04298160 11.43101720 -1.31848577 0.87077335 -1.17201179 +H 7.92713760 11.74557800 13.04071920 -0.84310619 0.69155219 3.04289691 +H 9.55500700 13.30278880 12.15645040 -0.03076345 0.56234787 -0.14173823 +H 9.87197840 12.20583800 10.83253020 0.52310012 -0.08024115 -2.47716227 +H 8.61128180 10.02411620 11.02270740 0.33437206 -0.12864706 -1.08786149 +H 10.32794940 10.72858580 12.75000740 -0.29793432 -0.58618734 -0.07473286 +H 10.93408320 8.95781340 10.84507420 1.12854662 0.78145332 2.80129707 +H 10.24279840 7.73465000 9.93802460 -0.71083453 -1.94337560 0.10662902 +H 8.77702900 8.48070700 8.11006440 -3.04327712 -5.97622446 -0.11126425 +H 8.56796420 10.11657880 7.91093880 -1.36627697 1.43202559 -0.11971670 +H 12.32703500 9.67761460 9.00890320 0.05593249 0.30672464 -0.23136572 +H 12.51456440 7.99056060 9.20175460 1.53559817 -1.95601666 0.35856652 +H 10.15511400 9.15380260 6.24858380 -0.70600077 -0.33512125 -1.41653536 +H 10.86474260 10.37374300 7.20443260 -0.07611317 0.96789569 0.27759069 +O 8.32551300 10.26129400 11.90816080 -0.23328625 -2.74267954 0.75200001 +O 10.53770380 11.66272400 12.63841640 2.30996976 -0.42234759 1.44912570 +O 11.38258680 8.47838280 7.60659580 0.45070885 -1.16160618 -0.48485427 +O 9.72400740 9.57685480 9.52232560 -4.92790168 4.02489839 -2.06469978 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=3.0 energy=-129.49780112 stress="-0.0014810473010242542 0.0007666189632618062 -0.0002794571111494776 0.0007666189632618062 -0.0016708644635341817 -0.00046929519519799503 -0.0002794571111494776 -0.00046929519519799503 -0.0016293896790832516" free_energy=-129.49780112 pbc="T T T" +C 8.10113340 11.68062380 12.23056680 1.68936044 2.20216311 1.66610422 +C 9.48708620 12.25302220 11.81503600 -3.73357149 -1.46928068 -1.59194978 +C 9.38576660 8.47275280 8.76752080 3.08387696 2.49447628 0.19773517 +C 10.39081920 8.74771780 9.93173440 -1.72550641 -5.09549297 -1.87494028 +C 11.00181260 9.31363740 7.27103820 -1.15474105 0.76844269 0.16132027 +C 11.94998400 9.48668920 8.34472880 0.62986879 -0.32291906 2.28879295 +H 7.38532780 12.35450600 11.86367940 -1.70687766 1.04311688 -0.98867783 +H 8.03456260 11.80966280 13.33400760 0.03371037 -0.57162362 -0.20686566 +H 9.59377820 13.23880540 12.06645320 -0.03203582 3.04254604 0.85761904 +H 9.53165000 12.20383600 10.73684820 -0.02304519 0.01994347 -1.34457978 +H 7.81105860 10.33077940 11.04579360 -1.60237656 -0.90597899 -12.72809145 +H 10.29122880 10.64300020 12.38016360 -0.28237531 -1.34699890 -0.05096396 +H 8.43429040 8.62680040 9.08892340 -3.24372611 0.69481688 0.77695787 +H 9.47064380 7.50658080 8.38884360 0.42289726 -2.22289111 -0.61666240 +H 11.10502120 8.39784160 6.81348140 0.60733232 -2.76097640 -1.30391924 +H 11.08918980 10.04603380 6.51931460 0.43125880 1.31654155 -1.20218043 +H 10.25970160 9.65534760 10.33693020 -0.67408097 3.80788151 1.70846470 +H 10.26308540 7.92003840 10.65864840 -0.25427114 0.43440869 0.31004830 +H 12.97511080 9.33351500 8.03255880 0.51785480 -0.36783741 -0.04614388 +H 11.89139840 10.48203220 8.77347400 -0.08037900 0.72021497 0.21328904 +O 7.90891260 10.37833900 11.86385040 1.45643791 -0.93084017 12.20946740 +O 10.45988120 11.57552420 12.37706920 4.19125034 -1.07146946 2.17265563 +O 11.64316480 8.54335540 9.44536180 3.18367775 0.42984852 -1.52517793 +O 9.67380340 9.41781400 7.70085640 -1.73453902 0.09190817 0.91769802 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=3.0 energy=-129.79361206 stress="-0.0004212668948214876 -0.00010985351284936189 -0.0002840328675953177 -0.00010985351284936189 -0.0019061224588804088 -0.0004951425140655753 -0.0002840328675953177 -0.0004951425140655753 -0.0011817447124241548" free_energy=-129.79361206 pbc="T T T" +C 8.21444820 11.59522540 12.21105760 2.93456145 0.59491608 -2.96314842 +C 9.57919020 12.35697300 11.99439020 -0.27895212 -8.75898192 -3.37770354 +C 10.85176880 10.29607320 8.93215940 -1.17576653 1.27748839 2.06547731 +C 11.59050240 9.74241820 7.80867340 -4.61019667 -2.96660382 0.91619388 +C 9.60739720 8.33418380 9.32205940 -0.73255408 0.99565255 0.88004803 +C 10.27939840 7.75012120 8.16800260 1.53975934 2.29698829 -0.77793091 +H 7.49411160 12.14072100 11.70190520 -2.00365097 1.48273856 -0.95329551 +H 7.99546400 11.52257420 13.19885300 -0.69032885 -0.26905360 3.30637438 +H 9.59194840 13.19822380 12.44596400 0.55914049 5.93107230 3.50753453 +H 9.73407700 12.47700880 10.88881040 -0.10400195 0.16973656 0.50470120 +H 8.54689080 10.25632080 10.77240460 0.49939313 0.34251418 -1.47281329 +H 10.35025880 10.60386340 12.39150960 -3.39829898 -8.60944573 -1.14888461 +H 10.67880560 11.35111020 8.87101240 -0.04283251 1.11402529 -0.46320643 +H 11.37964520 10.19124280 9.85884440 0.82876073 -0.38001411 0.97683974 +H 10.14716800 8.11154620 10.24261640 0.28810534 -0.12001052 0.47201700 +H 8.58462320 7.97344820 9.43111600 -0.33340153 -0.13833295 -0.00095882 +H 11.00581380 9.93497220 6.96800080 -0.90912755 0.72854284 -2.36446839 +H 12.51267900 10.08002080 7.72545220 4.61452794 1.59005626 -0.35771715 +H 10.41700720 6.73993280 8.25483000 0.60103834 -2.93744391 0.50509268 +H 9.73048500 7.88693160 7.27325980 -1.07029221 0.44886887 -1.37534617 +O 8.26886460 10.30162400 11.68239720 -0.38454057 -1.32859009 1.58846753 +O 10.62056400 11.40834120 12.48086960 2.92375525 10.46535615 0.96209999 +O 11.60154660 8.32733900 7.95898780 0.56571242 -1.33566775 0.28559878 +O 9.51418360 9.77627860 9.18141660 0.37919009 -0.59381192 -0.71497181 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=3.0 energy=-130.48481581 stress="-0.0007836324121201408 0.00011281570187296045 -6.366397978586707e-05 0.00011281570187296045 -0.0014916141572498473 -0.000982029184282053 -6.366397978586707e-05 -0.000982029184282053 -0.000754480501279825" free_energy=-130.48481581 pbc="T T T" +C 8.44077960 11.42790160 12.23838180 -0.48222608 -0.29216944 1.34137115 +C 9.64807760 11.99402580 11.60986540 -0.37625472 -3.26046104 -0.96254331 +C 11.90449260 9.41165620 9.07911220 -3.79412508 5.44128541 2.67441757 +C 11.16518140 10.22244120 7.96825460 0.09465468 -1.48320843 2.93629348 +C 9.89105100 8.15702220 9.47026960 -0.17234459 1.53222594 -2.76305724 +C 9.21709340 8.92319180 8.31012120 2.53250449 -2.76631170 -1.12396969 +H 7.62304560 12.09555100 12.18041040 -1.24015203 1.48069983 -0.17951250 +H 8.57664500 11.24329140 13.30304300 0.42754257 0.13308957 0.47496298 +H 9.83500280 12.91686960 11.97270900 0.72540010 3.42993906 1.33264254 +H 9.45637160 12.05912660 10.55880240 -0.23687240 0.37348902 -1.46078651 +H 7.71926940 10.24869240 10.87703920 -0.54305131 0.20739755 -1.66004514 +H 10.68498000 10.36030300 11.40953120 -0.39913217 -1.89912169 -1.07948447 +H 12.51435880 10.16095060 9.66313720 -0.26359134 -0.92553940 -0.22514556 +H 12.43118820 8.65222440 8.72311660 2.37236438 -3.73623827 -1.60831485 +H 10.37069960 7.30166680 9.09596360 0.57906363 -1.91689190 -0.85663166 +H 9.21646960 7.91191540 10.20468860 -1.98475587 -0.76486843 1.96442450 +H 10.65868740 11.08530480 8.36496540 -0.11189004 0.98190781 0.74679530 +H 11.82834100 10.50815000 7.24206900 1.98530395 0.94690555 -2.11770591 +H 8.56285240 8.23625780 7.76630840 -0.06159021 0.06627417 -0.37494235 +H 8.68598020 9.71395720 8.66972780 -1.74344325 2.71490205 1.15571206 +O 8.01186460 10.18607680 11.76945980 0.44293740 -1.69830942 0.78791743 +O 10.76522260 11.19584440 11.83219980 1.65139493 1.47392002 1.34957821 +O 10.24621260 9.40754360 7.37788880 -2.58372187 -1.96545497 -1.06480037 +O 10.83245740 8.95667820 10.04527800 3.18198480 1.92653870 0.71282433 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=3.0 energy=-130.07508536 stress="-0.00047645414999180095 -0.0010026938785299745 -0.0003556749815232356 -0.0010026938785299745 -0.002066248007255905 -0.0004166549501057356 -0.0003556749815232356 -0.0004166549501057356 -0.0029291864012200176" free_energy=-130.07508536 pbc="T T T" +C 8.07926700 10.89728960 12.25152900 -2.48805275 -1.32892116 0.52099055 +C 9.18398380 11.74893460 11.83574920 2.27516881 -3.57455321 6.75347351 +C 11.16117160 9.45962760 8.12573380 -5.32945663 -4.05953765 2.37940185 +C 11.35850960 8.32434760 9.17929300 1.53983298 -0.31901595 -2.23446574 +C 9.83054780 10.20706880 8.45056240 0.84070892 -3.85713371 -9.62938849 +C 12.66603780 7.49268900 8.99635540 -2.83105214 6.57081392 -6.89002031 +H 7.09179600 11.35196620 12.08650460 -0.17118689 0.52735478 -0.10969357 +H 8.04502660 10.57864160 13.30524540 0.57025372 0.50500655 0.14146321 +H 9.20677780 12.56320660 12.51201640 0.31123911 1.32911552 0.76363319 +H 9.10363040 12.05560480 10.93830900 -0.33889377 2.21545388 -6.93445695 +H 7.91798740 9.75107480 10.70621360 -0.78856973 0.53906195 -4.33929103 +H 10.25785400 10.14799040 11.86434020 -1.73143546 -8.06006392 -2.20501925 +H 11.88756540 10.08992560 8.14578360 4.95255390 4.20659022 0.18108104 +H 11.10517600 9.00183000 7.17911120 -0.20018520 -0.56555661 -1.66530683 +H 10.54127660 7.64756700 9.16312980 -1.23757748 -0.76126201 -0.13060311 +H 11.37736820 8.75037740 10.11978520 0.02576612 1.10857203 2.43821750 +H 9.01329020 9.50410940 8.36533280 -0.60309921 -0.66190535 0.27694621 +H 9.85374220 10.60185820 9.28847960 0.29833552 3.98831291 8.10187353 +H 12.66153120 7.08150980 7.97989960 -0.04093875 -0.38838954 -0.07837999 +H 13.46937260 8.17081600 8.98164140 1.52404306 1.03002177 0.24593295 +H 12.78606820 6.83308960 9.63063460 1.11884032 -6.67460803 6.42225279 +H 9.59960940 10.92637080 6.60919420 0.07760057 -1.21915506 -2.29709449 +O 8.06908480 9.63246520 11.58920120 0.99213653 -1.22743808 3.68986823 +O 10.41471800 10.96538100 12.08411660 1.35276964 9.07953871 1.70935514 +O 9.59067840 11.24874560 7.47744760 -0.11880120 1.59769803 2.88923004 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=3.0 energy=-131.01951691 stress="-0.0007341348480123822 -0.00019166217757357506 0.00028818021933777556 -0.00019166217757357506 -0.0028742119690278786 -0.001054443447786952 0.00028818021933777556 -0.001054443447786952 -0.0011576802369478191" free_energy=-131.01951691 pbc="T T T" +C 7.84147540 11.11808840 12.43260980 2.38285834 0.77978769 -2.95793887 +C 9.05526780 11.92113040 11.90874340 0.40009511 -2.12458894 4.33882439 +C 11.24885760 9.09034640 8.33958960 1.10942805 2.91120224 -3.84778069 +C 10.46405680 9.00791800 9.47255040 -1.54804271 0.71200024 6.00204162 +C 10.61668440 10.00242920 7.21899140 2.26664493 -7.93132871 -2.48192135 +C 11.10192040 8.23131160 10.69337440 -1.79107970 1.55334220 -1.40453235 +H 6.98711660 11.54788500 12.05144120 -2.55779346 1.43372902 -0.85328065 +H 7.78613200 11.07004560 13.44921660 0.09789409 0.13851186 3.16147050 +H 8.99624140 12.88609140 12.34716660 0.28421467 1.33232713 0.44966635 +H 9.07291120 12.00000580 10.88855260 0.06664138 0.03114593 -3.09521560 +H 7.91234000 9.73022600 11.05736920 -0.12617962 0.09623763 -1.67461498 +H 10.19270540 10.42482000 12.34905340 -1.03009802 -9.24923072 -1.13781329 +H 12.20302540 9.50717540 8.52335380 1.51384727 0.73926262 0.49785628 +H 11.45833280 8.16528980 7.93798880 0.35693878 -2.58810570 -1.25834246 +H 9.52217640 8.57090820 9.30245620 -1.66200050 -0.95184692 -0.51178818 +H 10.18906200 10.01283180 9.89397880 0.28523066 -0.20200072 -0.35190763 +H 9.68569560 9.53377720 6.95365600 -1.10750693 -0.13320633 -0.16840693 +H 10.48510360 10.89140780 7.52773600 -0.86015393 6.82206221 2.22162112 +H 11.30305920 7.26746340 10.38376220 0.72206248 -2.47268253 -0.74510303 +H 11.98695540 8.69285760 11.00408380 1.65388280 0.87990302 0.59429332 +H 10.42789020 8.13721640 11.52141580 -0.68800626 0.18302204 0.70248729 +H 11.58604400 9.22172640 5.67960200 0.47852199 -3.68800410 -1.22586308 +O 7.94390900 9.81947600 11.99381260 0.19701939 -2.63388265 1.34243569 +O 10.26913040 11.26925860 12.44372360 0.28726725 10.18849312 0.44302534 +O 11.43400460 10.05322680 6.01240840 -0.73168606 4.17385039 1.96078720 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=3.0 energy=-131.71300917 stress="-0.0007962804621147047 0.0005420050191260412 -0.0002357067224033232 0.0005420050191260412 -0.0012896782496852673 3.147727868780046e-05 -0.0002357067224033232 3.147727868780046e-05 -0.0019161694535693979" free_energy=-131.71300917 pbc="T T T" +C 7.92512820 10.84394560 12.17292240 3.85461902 -2.16382933 0.57922955 +C 9.17416120 11.70927240 11.94444000 -1.81769273 -1.83606397 -1.47722639 +C 11.05872520 9.31051380 8.14367900 3.87853552 1.47691887 0.36959255 +C 11.61244580 9.95986560 9.43005120 0.89632083 2.14789861 -1.71692452 +C 9.65258940 9.08760800 8.13115800 -1.49966523 0.47085893 -0.38956050 +C 13.14732460 10.27006260 9.53666180 -2.95544545 -2.40325216 -6.58981874 +H 7.09876040 11.26473900 11.79929520 -3.48326213 1.91675913 -1.59057146 +H 7.80106740 10.69068740 13.24645360 -0.03836896 -0.37564537 0.20230561 +H 9.02040540 12.62733140 12.36103420 -0.49986931 2.96144191 1.42206413 +H 9.26706320 11.87840520 10.87548660 0.07311524 0.07195569 -0.96111520 +H 8.08068340 9.56902160 10.67979200 -0.47815081 0.69004627 -7.31575287 +H 10.31446860 10.25377620 12.27631200 0.11538315 -1.47051834 -0.31149321 +H 11.39324380 9.92863020 7.30781400 -0.18437079 0.33875652 -0.44440846 +H 11.62968920 8.41412020 8.00950040 0.35925516 -1.28936610 -0.17272334 +H 11.36064220 9.36977220 10.21901520 -0.86921085 -2.01811279 2.68297556 +H 11.08246400 10.90336320 9.59353420 -0.19970295 0.30698604 0.02695417 +H 9.36482660 8.48963400 8.93883480 -0.59579719 -1.30080464 1.95193076 +H 9.12383140 10.01306140 8.23333840 -0.53652142 1.09017904 0.22021862 +H 13.66842940 9.34786580 9.37252720 0.69980007 -0.82610148 0.13120144 +H 13.41509860 10.89730060 8.65928240 0.07468546 0.05727712 0.36968389 +H 13.40675840 10.69960880 10.36232080 1.47403023 2.65759092 5.24580634 +H 9.52084700 7.71181980 6.80162520 1.22048122 -2.70204044 -0.48997259 +O 8.12634180 9.52684100 11.54833320 0.43196601 -0.09775808 8.15912780 +O 10.30551620 11.18063640 12.47469520 1.85522872 0.31665189 1.28175270 +O 9.15342960 8.54268540 6.95696380 -1.77536282 1.98017176 -1.18327582 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=3.0 energy=-130.74193614 stress="-9.181855364144883e-05 0.00012294375504096734 -0.0006298128414182887 0.00012294375504096734 -0.001709844179746004 -0.0008306108344880925 -0.0006298128414182887 -0.0008306108344880925 -0.0024880533945187376" free_energy=-130.74193614 pbc="T T T" +C 8.16050500 10.89819140 12.53041960 0.18951016 2.33260320 -1.67172206 +C 9.28329080 11.71344380 11.75646460 -1.64384956 -9.62445857 -2.11589174 +C 10.68032720 9.73019680 8.25722040 2.14864882 -1.60639324 -0.19336362 +C 9.91591760 8.68831760 8.91954520 -2.79372830 -1.11429069 1.61326633 +C 12.18432520 9.37344220 8.19503720 -2.44033379 6.34575567 1.20690494 +C 8.33669080 8.84959740 8.76922860 3.68629275 -1.13444218 7.99353462 +H 7.23629280 11.41513460 12.30965180 -0.97566283 0.16919070 -0.23748664 +H 8.33084000 11.09028820 13.55442140 0.35047286 -0.46724902 1.65439791 +H 9.36595660 12.63061420 11.99119920 0.48227461 6.92977579 1.91791736 +H 9.05458080 11.55562740 10.67266540 -0.10246957 0.60539743 0.09125916 +H 7.82345160 9.38411700 11.44332800 -3.15320567 -1.52252129 -8.96213750 +H 10.37252340 10.08984780 12.10810580 -0.54871953 -0.70689795 -0.03484217 +H 10.34641340 9.83700860 7.27978320 -0.72263392 0.33148354 -2.32596263 +H 10.52618840 10.63332340 8.73333760 -0.12023193 2.39127509 1.24700908 +H 10.16823920 8.57588580 9.99831440 -0.14545271 0.36181978 -0.17174477 +H 10.10286120 7.71082400 8.55378460 0.63478612 -1.30555507 -0.84109703 +H 12.52423460 9.27877740 9.15783780 1.05180146 -0.47572066 2.91135132 +H 12.32924780 8.55137100 7.71678620 0.93294818 -5.43869873 -3.36378553 +H 8.11269280 9.77097880 9.22760280 -0.63666785 1.72562568 0.41642381 +H 8.03496520 8.82640980 7.87561760 -2.38835122 -0.27002114 -7.31611186 +H 7.80304780 8.09964480 9.41051880 0.32930638 0.11478827 -0.60056410 +H 12.89035220 11.22430000 8.02785240 -0.11451128 -0.05398514 0.18785433 +O 8.09769260 9.53772500 12.23294440 3.64598760 1.07759832 9.12557365 +O 10.49233400 11.03547680 12.01283360 1.78938083 1.19235832 0.20866413 +O 12.92993920 10.38952700 7.53477180 0.54440840 0.14256186 -0.73944702 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=3.0 energy=-131.82819666 stress="-0.0008299861780132649 0.00023034115915118467 3.8814834265243576e-05 0.00023034115915118467 -0.0020017530953601093 -0.00037683490831275025 3.8814834265243576e-05 -0.00037683490831275025 -0.0008776477148305172" free_energy=-131.82819666 pbc="T T T" +C 8.04797760 10.97285180 12.44741940 -0.66752455 0.41852450 0.66396593 +C 9.14043160 11.86354840 11.89260940 -0.19451514 -5.02356320 -0.18559834 +C 11.22438260 9.42693880 8.15011620 -2.12495503 -1.40918836 -1.19140344 +C 9.98761800 9.12029020 7.23272380 5.34993889 7.03792694 -2.03936675 +C 10.88939660 9.12902880 9.52336580 -1.42925103 -1.32476063 3.11967799 +C 10.35819360 9.41568360 5.74136200 -2.49579585 1.41271364 2.88488401 +H 7.05581200 11.36209560 12.18820760 -0.28691755 0.27484029 -0.10089541 +H 8.10169980 10.93348860 13.54002960 0.08225462 0.18223315 0.25360880 +H 9.07367640 12.78235120 12.24973500 -0.27764707 4.50027368 1.82751614 +H 9.03083440 11.87224540 10.85444020 -0.34570380 0.31054324 -2.44001882 +H 7.97233280 9.53274680 11.16204060 -0.58952165 -0.30131318 -2.93886911 +H 10.37690960 10.35801280 12.18384820 -0.28424478 -0.40937785 -0.08503481 +H 12.01127840 8.80364320 7.85956480 1.70306454 -1.15764557 -0.64930953 +H 11.55422680 10.41087440 8.07335160 0.48929962 2.20685485 -0.45565326 +H 9.27669960 9.82262220 7.49823060 -2.04065320 1.48742012 0.71061764 +H 9.65285840 8.24459640 7.34585060 -2.55037461 -7.17476584 0.96076766 +H 9.97394660 9.65623760 9.88739760 0.01512885 0.11959604 -0.44304909 +H 10.63711660 8.04811080 9.71855340 0.08537563 0.47971951 -0.60212819 +H 10.73079120 10.39925380 5.59065720 0.44336515 1.25887122 0.10291922 +H 11.04819020 8.77540540 5.42596520 3.15387755 -2.99388222 -1.52773021 +H 9.49631620 9.32576140 5.14490380 -1.39174047 -0.24116405 -1.08669301 +H 11.97100940 10.27675700 10.67378140 0.13456913 1.69923805 0.27561189 +O 8.15013120 9.62002460 12.06321080 0.92585552 -0.40391071 2.46963504 +O 10.39044280 11.32616480 12.20442480 1.66133574 0.41822458 0.53673858 +O 11.89742400 9.35168160 10.50203360 0.63477949 -1.36740821 -0.06019294 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=3.0 energy=-131.28803251 stress="-0.0003757588908639754 0.0005025840032529827 -0.0008276440766798137 0.0005025840032529827 -0.0020307239961942654 0.0006120732366637216 -0.0008276440766798137 0.0006120732366637216 -0.00210620907594759" free_energy=-131.28803251 pbc="T T T" +C 8.03463980 11.11688800 12.54451520 1.31181325 -0.12160958 -2.24173461 +C 9.26823400 11.80561340 11.93450840 -0.15240640 -2.11089206 0.83672048 +C 10.84212620 9.24999660 8.00187280 -1.39216177 -0.65656795 1.67719132 +C 9.87381880 8.95488060 9.20353040 -2.34923079 3.75941234 -4.26302414 +C 12.12651660 9.86343560 8.38973140 -0.02156374 0.10684163 -1.71683016 +C 8.47205120 8.43915700 8.71771600 3.71309738 -1.08497345 0.85706535 +H 7.17261360 11.68161960 12.32777180 -1.58644737 0.95987341 -0.51718894 +H 8.13855440 11.11719580 13.57377300 0.27794120 -0.47529940 2.44959105 +H 9.36663000 12.80000720 12.30860040 0.43317676 0.92688787 0.63755562 +H 9.11861740 11.88418740 10.87972840 -0.04469284 0.07007200 -1.40033860 +H 7.70171860 9.75451160 11.21730540 -1.55654310 0.03841794 -6.10475796 +H 10.23865460 10.17768780 12.15192800 -2.17089465 -8.15540341 -0.80379876 +H 10.98469140 8.33521260 7.50451780 0.56589647 -1.69573700 -0.85065055 +H 10.32399040 9.83747680 7.29739120 -0.86122970 1.26388332 -1.08236746 +H 9.70950700 9.92064040 9.70034420 0.04053155 0.07696712 0.29072465 +H 10.31710400 8.34529160 9.84290040 1.91559519 -3.12196238 3.11795663 +H 11.94069520 10.77876480 8.86310680 -0.28957223 1.99183749 0.92786635 +H 12.59648900 9.26662040 9.10156700 1.31121383 -1.31750576 1.30430514 +H 7.95273360 9.08866500 8.12004560 -1.22566293 1.89210323 -1.73374809 +H 8.62062720 7.49144100 8.23081200 0.00472856 -0.63891162 -0.72660404 +H 7.91787020 8.20103340 9.55521560 -1.62662631 -0.44958149 2.11734908 +H 12.68493320 10.56318620 6.71045460 -3.92043051 5.98010491 -6.50317405 +O 7.91525560 9.77347720 12.07218740 1.59738310 -0.12433842 6.44621042 +O 10.44025920 11.01132360 12.22744560 1.88706386 9.01631668 0.71845098 +O 13.02279620 10.03961000 7.28762820 4.13902120 -6.12993539 6.56323028 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=3.0 energy=-131.77223705 stress="-0.000704513332266944 -8.768255520409103e-05 -0.0004431430098171609 -8.768255520409103e-05 -0.0012634069263782381 -0.00042932346600872337 -0.0004431430098171609 -0.00042932346600872337 -0.0018330658067732554" free_energy=-131.77223705 pbc="T T T" +C 7.95731020 10.83277040 12.33328760 3.55712491 -1.97207520 -0.22880693 +C 9.23695560 11.66707560 12.02860100 -0.96700619 -2.47411518 1.24826687 +C 10.97419380 9.47076140 8.03801200 1.71814426 -1.22780970 1.06061637 +C 10.36899460 10.65358440 8.72783760 -2.73419528 -1.67305906 -4.57212492 +C 11.13005600 8.23481060 8.97169160 -1.77848206 2.01150802 -0.52504637 +C 10.21177540 11.78684120 7.78825200 -0.00800799 0.69182892 -0.80001373 +H 7.07853240 11.32740240 12.11754760 -2.21263090 1.31264984 -0.63369493 +H 7.99659160 10.54778740 13.38425320 -0.20132132 -0.21202346 0.26192207 +H 9.19873100 12.53244320 12.62017020 0.41469043 1.42945351 1.34542718 +H 9.15355860 11.99064180 11.05128800 0.07495239 0.75432668 -2.75225445 +H 7.95237760 9.70871920 10.72483200 -0.96134828 1.21170763 -6.24262729 +H 10.29122720 10.09473800 11.99241980 -1.35722043 -7.20994822 -2.31791792 +H 10.44453300 9.12262420 7.19109020 -1.09669226 -0.17019263 -1.22983614 +H 11.98307560 9.70423660 7.64789160 0.08751998 0.18761815 0.08416422 +H 10.87063580 10.92011380 9.52315620 2.79416807 1.38969482 4.50658584 +H 9.36960200 10.36914820 9.00188400 -0.88632567 -0.34392461 0.69551996 +H 11.68767900 8.52522380 9.80805560 1.25797866 0.68758851 1.86202715 +H 10.14690140 7.96683300 9.35548760 -0.53811269 -0.10075242 0.13564400 +H 11.13570580 12.14503160 7.40636580 1.51213635 0.30985019 -0.34787173 +H 9.64298460 11.61781560 6.88668720 -0.59011073 -0.70545489 -0.45155427 +H 9.77045500 12.65445480 8.20566400 -0.73803917 1.12831094 0.94491997 +H 12.50151560 7.25647280 8.07606420 1.73346382 0.29986641 -0.62215719 +O 8.07547940 9.56200740 11.58435960 0.59952258 -0.50176261 6.88481015 +O 10.42762900 10.91332720 12.24971400 1.05260862 7.65151220 2.46490282 +O 11.63121620 7.11557460 8.39827040 -0.73281707 -2.47479785 -0.77090072 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=3.0 energy=-131.88431948 stress="-0.0005067402990780179 0.00046832384785726116 -0.0006270677071160518 0.00046832384785726116 -0.0010005915010790302 1.608375734950682e-05 -0.0006270677071160518 1.608375734950682e-05 -0.002568168644194462" free_energy=-131.88431948 pbc="T T T" +C 7.95212780 10.96677100 12.29125060 1.97944474 -1.70798917 -0.05991071 +C 9.23074540 11.57651160 11.75652400 -1.25692001 -0.80037268 -1.39611501 +C 10.98788000 9.18972660 8.19867880 0.71592995 0.26649095 1.53571101 +C 9.68324060 8.88371460 8.89567380 0.52699995 1.02348572 -0.70593848 +C 11.61856580 10.52561740 8.53251660 0.26166349 0.15140220 -1.88171188 +C 9.05675360 7.59083420 8.52389620 -1.08748108 1.67833313 -0.14413578 +H 7.10875860 11.50205280 11.98806280 -1.76260081 1.02037703 -0.64108878 +H 8.01895200 10.94441280 13.37018460 -0.16154349 -0.09981092 0.64046020 +H 9.35172900 12.54936960 12.09966440 0.06433138 2.30491549 0.80020026 +H 9.18287800 11.63900320 10.65528520 -0.26720534 0.04479793 -0.37049573 +H 7.77410200 9.52223540 10.97108000 -0.46212733 -0.05743296 -3.15688076 +H 10.18396200 9.99032040 12.11716200 -0.63627009 -3.18989797 -0.04448555 +H 11.72296860 8.43712600 8.41461760 0.63535562 -0.82909854 0.37878188 +H 10.87321800 9.14405760 7.17704580 -0.53783493 -0.13001413 -2.90463701 +H 9.02571240 9.71419100 8.69029300 -0.75511770 0.61493930 -0.22710612 +H 9.87606640 8.95642400 9.93277420 0.14762926 -0.17292303 1.68132500 +H 10.93542560 11.33393120 8.29364640 -0.53297505 0.53965134 -0.25555568 +H 11.80241000 10.60301240 9.55074820 0.58175274 0.12288857 2.28917652 +H 8.83162060 7.53888560 7.48719880 -0.34174793 -0.01626205 -1.30998676 +H 9.68092400 6.82218960 8.74601500 2.12503088 -2.68406810 0.69657935 +H 8.16078220 7.42752580 9.07599540 -1.13897949 -0.18438381 0.54672284 +H 12.78827960 10.76350040 7.05171740 -1.61650769 -0.31399893 -12.36440745 +O 7.89935820 9.56373560 11.88182920 0.27180910 0.52632131 3.42243116 +O 10.35927480 10.89379820 12.12082360 2.25431988 1.94911618 0.78832182 +O 12.89318420 10.78537040 7.87279520 0.99304396 -0.05646685 12.68274567 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=3.0 energy=-131.37512231 stress="-0.0007165778760563475 -0.000172320989094288 -0.0003334066376110736 -0.000172320989094288 -0.0022148085073343247 8.405575156424104e-05 -0.0003334066376110736 8.405575156424104e-05 -0.0015654538878164613" free_energy=-131.37512231 pbc="T T T" +C 7.91660820 11.11253220 12.51679340 3.79461550 -1.50439338 -0.27689565 +C 9.28539000 11.86044140 12.29619660 -1.44512443 -4.38057414 9.02619977 +C 10.84623280 9.40581060 7.84594280 -1.58405673 1.91527891 0.62010280 +C 11.90826280 8.39861980 7.80729920 3.57852400 4.82728064 -1.39675198 +C 10.04581300 9.43317820 9.13420520 0.83281105 -0.49091754 -1.02869995 +C 12.70272740 8.50070160 6.46416960 -1.48267947 -2.02041138 2.02759184 +H 7.14967460 11.70374020 12.21346300 -2.77559321 1.99273097 -1.10994473 +H 7.78781240 10.82521700 13.53912460 -0.01888379 0.03860350 1.05019728 +H 9.28667980 12.65613220 13.01854080 0.24163309 0.90745347 0.34423427 +H 9.36720300 12.16380360 11.41657580 0.98884730 2.64837842 -8.08022168 +H 8.12569820 10.04569360 10.93222300 0.65825546 0.68892599 -3.90129708 +H 10.09909980 10.16696740 12.49269060 -2.76236369 -8.40301476 -2.32832382 +H 11.16655280 10.44616300 7.68502800 0.52941311 0.02191604 -0.08022433 +H 10.11835140 9.26676560 7.06590680 -0.60729939 -0.43068774 -0.96927359 +H 11.53489000 7.50695580 7.96437000 -1.84244229 -5.02255143 0.65082962 +H 12.61135760 8.62758760 8.62002180 0.15987292 -0.17784190 0.22360034 +H 9.70587100 8.47563900 9.38048260 -0.53421393 -2.31480219 0.34616617 +H 10.63023340 9.73451720 9.94090180 1.64646114 0.58639334 1.65772018 +H 12.04459380 8.25826020 5.67546460 -1.01212341 -0.11475429 -1.34782813 +H 13.14780700 9.41680700 6.29875740 0.97880108 2.26199219 -0.22443490 +H 13.42989480 7.72970560 6.46283640 1.23458606 -0.86515502 -0.07853174 +H 8.34993280 10.14787800 8.46027720 0.14752533 -0.05190742 0.04824214 +O 7.97409160 9.86806200 11.81598060 -0.95032984 -1.01331028 3.56547211 +O 10.36320560 10.95113980 12.71215820 2.29758374 9.02201928 1.72064375 +O 8.97633740 10.29327540 9.19554200 -2.07381961 1.87934870 -0.45857268 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=3.0 energy=-114.68233891 stress="-0.0011094641482862413 0.00031202405122500215 9.470548878951662e-05 0.00031202405122500215 -0.000794532571174565 0.0007406290945672998 9.470548878951662e-05 0.0007406290945672998 -0.0020589244014513584" free_energy=-114.68233891 pbc="T T T" +C 8.17298040 11.08446520 12.17548640 -0.86999244 -1.77476750 -0.61202090 +C 9.33365760 12.00572840 12.06749640 -1.03371960 -0.26259542 1.37975251 +C 11.18078020 9.28149420 8.79651120 -2.11563905 0.14451203 -1.29392285 +C 10.51313520 8.50036520 7.61713640 -1.15873280 4.18350592 0.71082800 +C 10.94532080 10.79002780 8.79794200 4.63185720 -2.36828161 0.79977706 +H 7.21507320 11.52173020 11.85817780 0.01914080 0.36556415 -0.07448792 +H 8.02201520 10.73055500 13.20368120 0.16426127 -0.18970703 0.01108162 +H 9.14238460 12.86097780 12.69095220 -0.05124886 0.74734814 0.67668978 +H 9.36452600 12.36177860 11.09876960 0.29787668 1.00854537 -2.76536590 +H 8.35253720 10.03112460 10.57374360 -0.78268106 3.78828282 -16.10256476 +H 10.50665160 10.56617800 12.13063720 0.11224500 -3.97790928 -1.43667158 +H 10.80854160 8.84715260 9.67607000 -0.69745772 -0.69701257 1.75440483 +H 12.18582480 9.05875580 8.77264320 2.83004317 -0.40775676 -0.06496740 +H 9.42773320 8.76321760 7.64341920 0.16086041 -0.49151319 0.11440193 +H 10.84048700 9.02395180 6.72587480 0.45466483 0.13876112 -1.02721290 +H 9.99802420 11.01416500 8.81063080 -5.60051792 1.31083718 0.13499053 +H 11.43629440 11.24272120 9.65106640 0.15980999 0.20534656 0.51522859 +H 11.38088160 11.21952860 7.95125740 0.80120029 0.90199970 -1.74381249 +H 11.60020660 6.97653960 7.53608280 1.09279146 -0.46249993 -0.06702701 +O 8.38612340 9.85582120 11.35527020 0.79772656 -2.88162173 17.01291354 +O 10.51916740 11.41612260 12.44918320 1.35444029 3.16005645 1.89642411 +O 10.66953740 7.17060940 7.57822260 -0.56692852 -2.44109442 0.18156120 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=3.0 energy=-114.52771284 stress="-0.00034881400885811755 -0.0005107667777547438 -0.00039763339555029417 -0.0005107667777547438 -0.0018018147515837224 -0.0006923885329484393 -0.00039763339555029417 -0.0006923885329484393 -0.0024331493478250113" free_energy=-114.52771284 pbc="T T T" +C 8.24502280 11.23741540 12.04284600 0.93212161 4.15039949 -0.15659202 +C 9.54464580 11.96348140 11.53732360 -0.38429861 -1.87120313 5.67528791 +C 10.14058780 9.26827800 8.60340240 1.77009058 0.92843383 -10.47967363 +C 11.45827220 8.63187300 8.05305100 -2.75512178 -0.02765199 1.76274118 +C 9.93417660 10.64778620 7.87324620 0.29686728 -1.97128623 4.93059400 +H 7.39271640 11.86411500 11.75255840 -0.50711369 0.23615553 -0.18821525 +H 8.22163200 11.18587580 13.11516080 0.27130419 0.09013094 0.94506256 +H 9.60368900 12.89460540 12.06231020 0.11035278 1.06772426 0.19951905 +H 9.53580920 12.09983220 10.54654880 0.15673504 0.37598628 -4.25821480 +H 8.08184500 9.97587700 10.66924280 -0.47224568 -0.15681480 -3.42546411 +H 10.45930200 10.34754500 11.92808360 -1.53328876 -6.48270795 -0.81534946 +H 9.38608220 8.64133780 8.25862820 -1.78850540 -1.47790055 -0.40409631 +H 10.13734300 9.32486520 9.53011820 0.15311747 0.73414769 8.87997639 +H 11.47127100 8.52935480 7.01415400 -0.33730114 -0.01718477 -2.08505555 +H 12.23604260 9.23512280 8.31994860 2.62657380 2.16645621 0.75029846 +H 9.93844280 10.62008900 6.88864100 0.05322828 -0.56694673 -4.93128732 +H 9.03308920 11.06129240 8.19647180 -1.94219966 0.92160428 0.52109572 +H 10.67959460 11.30040940 8.19804020 1.61057429 1.43096780 0.54908328 +H 11.74837460 7.36096400 9.52194040 -0.00277503 0.13741042 -0.22456862 +O 8.19470760 10.00191360 11.57697380 0.04865499 -4.13897477 1.91459887 +O 10.67627880 11.19184880 12.03977240 1.36357764 6.71825021 0.09012680 +O 11.65598520 7.36043700 8.54998720 0.32965182 -2.24699602 0.75013287 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=3.0 energy=-114.75868898 stress="-0.0018551135632698906 -2.76888698936631e-05 -0.0004386230587044152 -2.76888698936631e-05 -0.0007783094658923138 -0.00019750949794910402 -0.0004386230587044152 -0.00019750949794910402 -0.001887528141866143" free_energy=-114.75868898 pbc="T T T" +C 8.31140560 11.25953580 11.90133440 0.34180732 -0.43953570 -2.59694897 +C 9.57743920 11.88977380 11.48760680 1.87641957 -0.50579083 1.23454000 +C 10.26505860 8.64937860 8.94490840 0.38527621 -2.80761425 -1.05101146 +C 11.09340800 9.22546860 7.90010560 -0.49234584 1.45917809 -2.56178902 +C 10.55362720 7.10919160 9.08335280 -9.06596067 3.52172477 -0.63726277 +H 7.49126860 11.82998540 11.52748320 -1.13659758 0.67181144 -0.56732294 +H 8.25573900 11.26749920 12.90614080 -0.30116459 -0.14554276 3.87273077 +H 9.66259100 12.92578660 11.79749320 -0.01321957 0.42087982 0.50624370 +H 9.69239540 11.91594740 10.44521500 0.05771392 -0.09968074 -2.15369297 +H 8.22461880 9.86379940 10.60919100 -0.11740544 -0.29990858 -5.71848343 +H 10.59993240 10.32016000 11.93308580 -1.25817067 -6.99512493 -0.84187794 +H 10.47253160 9.12406640 9.82909580 0.52980037 1.31956719 2.60560271 +H 9.25321740 8.82624740 8.69225340 -1.65922886 0.01378475 -0.18689802 +H 12.10704120 9.10342240 8.05566820 2.54092620 -0.54544201 0.76172400 +H 10.94479780 8.79465320 6.88904520 -0.37669234 -0.35607515 0.13535153 +H 11.43348480 6.91418620 9.29482200 8.65621422 -1.81628799 2.14282240 +H 9.85792020 6.73042260 9.83715280 0.13646492 -0.18568627 0.40640070 +H 10.24640300 6.62669880 8.20984780 -0.31531155 -0.93897145 -1.86895145 +H 10.18472160 10.86210060 7.42176220 -4.54046524 1.17097004 -1.84493078 +O 8.23992120 9.89810360 11.49644580 0.00861493 -0.21749165 5.52777914 +O 10.74181640 11.17643560 12.03277760 0.55184004 7.60987027 0.75873185 +O 10.99358000 10.65615180 7.74645060 4.19148465 -0.83463406 2.07724295 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=3.0 energy=-115.22460874 stress="-0.0014818582166144167 0.0006086330728712629 -0.00011229907967959284 0.0006086330728712629 -0.0010812945074276297 0.0008294901465585036 -0.00011229907967959284 0.0008294901465585036 -0.0013257083659973976" free_energy=-115.22460874 pbc="T T T" +C 8.22646240 11.22485860 11.84095640 0.61173181 -1.51111961 -1.52123472 +C 9.49739640 11.98220640 11.62067040 -1.09289626 -0.56333663 0.34712093 +C 10.86774820 8.92551860 7.65508300 1.91579780 -1.24221257 1.81881078 +C 10.75029680 8.68663740 9.19266780 0.98561304 -0.56465966 -1.72220409 +C 9.95416260 8.12701880 6.80324320 1.20837302 -0.73100444 3.00954260 +H 7.39856080 11.88078480 11.86351380 -1.34451903 1.00998505 0.06301166 +H 8.30879860 10.70510980 12.78318100 -0.14006587 -0.56995013 0.44297491 +H 9.49357800 12.84246120 12.21347180 -0.37156287 1.90470833 1.36381373 +H 9.55533300 12.32573200 10.64498400 -0.22117582 0.92440857 -2.73153464 +H 7.78002900 10.57362760 10.06975440 -3.34150541 5.62312434 -10.24601068 +H 10.92237820 10.64959780 11.27954360 -0.42406003 0.67119475 0.51272529 +H 10.75189860 9.94258460 7.53439120 -0.53420053 2.71729147 -0.54802659 +H 11.93360560 8.75294040 7.39835280 -0.09940868 -0.18229836 -0.12949898 +H 9.76310320 8.86100200 9.48767060 -1.83067505 0.54816314 0.76369995 +H 10.93862860 7.63694860 9.37600420 0.28163282 -0.78272093 0.29990519 +H 8.97924500 8.32063060 7.04828360 -2.93948766 0.59995039 0.64160247 +H 10.08898520 8.31755860 5.83537560 0.61362534 0.82930704 -4.26916855 +H 10.10535100 7.09207720 6.97085520 0.23491084 -1.51387450 0.12870695 +H 12.44929420 9.36369680 9.81310660 4.87843533 -0.83700640 -1.02947064 +O 8.00690940 10.20651980 10.77880140 3.51329826 -5.11454662 11.35623441 +O 10.63991320 11.34730660 11.94784200 2.84491041 -2.40613740 0.34408553 +O 11.58464360 9.50757700 9.99290280 -4.74877147 1.19073417 1.10491448 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=3.0 energy=-114.78864864 stress="-0.0003325480306496806 7.937065012002453e-05 -0.00041036295341253306 7.937065012002453e-05 -0.0021973883554998385 -0.0005175109780256258 -0.00041036295341253306 -0.0005175109780256258 -0.0017811330617064514" free_energy=-114.78864864 pbc="T T T" +C 8.32857780 10.99235040 11.76251500 1.38095024 1.29900096 -1.10564809 +C 9.50753940 11.99389540 11.49524060 1.83292955 -10.18440559 -2.81264344 +C 11.01039040 9.79777380 8.59343400 2.42483694 2.14243610 -0.89142664 +C 10.39745700 8.55307900 8.28670720 -0.99509610 -1.82331425 1.11082281 +C 12.15794900 10.17671120 7.57643220 0.24874927 -2.10427018 5.89359516 +H 7.47997300 11.32607560 11.22316020 -1.36885169 0.45594083 -0.90530747 +H 8.10118400 11.04981500 12.77041720 -0.57065614 0.06629525 2.46553675 +H 9.34701320 12.86403980 11.82768480 -0.88307894 6.87647528 3.02322593 +H 9.66032700 11.97949940 10.40159680 0.07426773 0.44270282 -0.05570405 +H 8.69592420 9.48783000 10.60740700 0.25794240 -0.74082935 -4.10249072 +H 10.60809040 10.46192140 12.07155100 -1.48006206 -8.26179126 -0.34556476 +H 10.31619720 10.58543740 8.54825700 -1.49396564 1.29705661 -0.12858896 +H 11.37243260 9.83684220 9.59858100 0.66773479 -0.09670375 1.01040767 +H 10.00240220 8.53800700 7.33509500 -1.03508243 0.15315478 -2.63268547 +H 11.07589400 7.74017660 8.30411500 1.26285933 -1.17119009 0.12099273 +H 11.87862400 10.19718600 6.64270320 -1.70504243 0.08718711 -5.27532168 +H 12.59923160 11.06598520 7.87369060 0.70438253 2.26258678 0.49555168 +H 12.94975580 9.46160980 7.73715260 0.56027734 -0.71570766 -0.31034559 +H 9.57041480 7.70537960 9.83565880 1.05096641 -1.81908363 2.44192462 +O 8.62895000 9.65838680 11.50009760 0.14563890 -0.07482984 3.75150094 +O 10.70557900 11.31772900 12.08546000 0.57643007 10.12034120 0.05147206 +O 9.28887780 8.21825020 9.12778900 -1.65613007 1.78894789 -1.79930348 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=3.0 energy=-113.7115406 stress="-0.0010947976504139486 0.0002579395458870498 0.0007429077384774682 0.0002579395458870498 -0.002328311174667716 -0.0009987690865199273 0.0007429077384774682 -0.0009987690865199273 -0.001257064329770552" free_energy=-113.7115406 pbc="T T T" +C 8.48151980 11.09788900 11.63185120 2.60046346 1.65710179 2.74451355 +C 9.78635540 11.94485560 11.36175400 -0.30543083 -10.95722355 -5.04629154 +C 10.56476500 9.51786560 8.07609560 1.31598482 -8.59242689 -4.94772521 +C 10.59122040 8.44577220 9.11166420 2.89082657 -0.26123638 0.60689870 +C 9.52924020 9.09630040 6.95215600 -1.16831473 6.33403135 5.38402373 +H 7.72004120 11.80672320 11.68378660 -2.12496864 1.54304524 -0.10941296 +H 8.58430400 10.73212280 12.66869040 0.04079702 -0.23434144 -0.07242213 +H 9.83498380 12.72811400 11.84824340 0.56138982 7.72211871 5.16200585 +H 9.75899820 12.13316600 10.30270140 0.03351755 0.66629691 -1.09309639 +H 7.96583700 10.38051060 9.99444740 -0.69890378 0.62505302 -2.31570235 +H 10.99727820 10.31410380 11.14119880 -0.29952837 -2.52436867 -1.77075255 +H 10.41906760 10.35545020 8.46413020 -1.62255681 7.58974904 3.28178890 +H 11.54848180 9.50178800 7.58944940 0.27122174 0.33455825 -0.07173913 +H 9.68542560 8.34371640 9.58045420 -2.58065564 -0.11742211 1.38579136 +H 10.85099520 7.43431380 8.75465560 0.12569039 0.14710999 -0.42589038 +H 8.52497820 9.15948820 7.41396320 0.00464135 -0.33244467 -0.12779425 +H 9.52261600 9.84940240 6.23507840 0.06811726 1.44282505 -1.75186324 +H 9.66631860 8.24121940 6.55962940 1.25589891 -6.46339762 -2.74629730 +H 12.29046460 8.84258740 9.92019800 11.90371651 1.22099266 -4.71644660 +O 8.20586680 10.04467640 10.82838500 0.46336848 -2.36287734 0.36534951 +O 10.96633760 11.11057140 11.61481240 -0.28290816 3.92595589 2.18452152 +O 11.52588160 8.76217560 10.22088080 -12.45236691 -1.36309922 4.08054091 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=3.0 energy=-115.77196497 stress="-0.00016373456371433778 0.0003436599953162917 -3.19820669798654e-05 0.0003436599953162917 -0.0009582668789870287 -0.0004961037564030344 -3.19820669798654e-05 -0.0004961037564030344 -0.0011588533785201018" free_energy=-115.77196497 pbc="T T T" +C 8.42272740 11.30414900 11.57155080 0.49441025 2.99164353 1.07657183 +C 9.73710960 12.07338940 11.81687400 0.43814444 -2.70871562 -2.11181022 +C 10.13532660 8.13426340 8.23813800 1.75189654 1.59843019 6.73427004 +C 10.90676900 9.47445800 8.58531700 -3.49880761 -2.04596751 -5.63596598 +C 11.03071340 7.02262860 8.58168360 1.43308090 -2.07201881 0.41958847 +H 7.68236720 11.99376420 11.17531060 -0.57324257 0.65291088 -0.19690224 +H 8.06873620 10.94941320 12.50669880 -0.56350025 -0.38465987 1.39075081 +H 9.62714640 12.83033940 12.51992400 -0.07599271 1.48249218 1.65406296 +H 10.05791980 12.50612100 10.84449840 0.03203665 0.12013928 0.13774856 +H 8.90976560 10.44961280 9.88454320 -0.00291756 0.16195331 0.13263189 +H 10.56691320 10.31095760 11.84183920 -0.91739471 -2.99340490 -1.66194669 +H 9.31003320 8.10852320 8.98763900 -0.12763547 0.05882774 -0.55935053 +H 9.77942400 8.07693940 7.31559600 -1.51636176 0.11499139 -4.38439116 +H 11.27199160 9.56936000 9.50024360 1.52199882 0.07020916 4.38645632 +H 11.64873820 9.57785280 7.85261820 2.05904056 -0.07840882 -1.01658895 +H 11.45119940 6.96835940 9.60881920 -0.47001271 0.52944606 -0.07100894 +H 10.59318440 6.03888500 8.44260500 -0.50432078 -0.46971898 -0.10025333 +H 11.92214260 6.96737500 7.96350700 0.49005949 0.23880348 -0.54027161 +H 9.57445040 10.55106240 7.51283440 0.14414303 -0.43862746 -0.43403339 +O 8.58612920 10.23521460 10.79544740 0.59089308 -3.18333750 -2.37736422 +O 10.74275400 11.11207380 12.24950740 0.64591850 3.87339011 1.87603455 +O 10.03643300 10.53786500 8.35756220 -1.35143613 2.48162217 1.28177183 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=3.0 energy=-116.01562282 stress="-0.001156579016285194 -0.0003349725885601938 -6.600921435689946e-05 -0.0003349725885601938 -0.001119966492273509 -0.00010068117828323763 -6.600921435689946e-05 -0.00010068117828323763 -0.0007211352138087572" free_energy=-116.01562282 pbc="T T T" +C 8.28253140 11.40709560 11.74464320 -4.27697260 -0.14941772 0.59708555 +C 9.54023860 12.03996620 11.68746780 3.50376676 1.22366295 -0.26140380 +C 10.91431020 8.25362960 7.98286560 0.29366275 -1.63583887 -0.62151392 +C 10.63803040 9.49341240 8.77773900 4.62569365 -2.39788294 0.31270692 +C 12.31052780 7.59906300 8.20783380 -2.89838363 -0.94117241 -0.38047239 +H 7.47095820 11.95852440 11.19869440 0.43502781 0.37549943 0.22189376 +H 7.88610640 11.27429880 12.76802220 0.25138705 0.40153893 0.20228867 +H 9.54018120 12.99343000 12.20734860 0.00480450 0.44602752 0.29981183 +H 9.83681880 12.25754120 10.64043340 -0.01730367 -0.05569369 -0.05666391 +H 8.47318040 10.07846620 10.35343920 0.50582974 0.01814625 -2.43160113 +H 10.31034500 10.36186000 12.12581700 -1.00639738 -3.69972269 -0.67130831 +H 10.12809260 7.50634280 8.19321300 0.00877709 -0.02088123 0.11535592 +H 10.81299760 8.44974920 6.90966320 -0.06769667 0.28457748 -0.34544720 +H 10.81125660 9.26566200 9.80762540 0.14609330 -0.27549055 1.28395744 +H 11.41197500 10.18261140 8.53254360 1.14108823 1.30575649 -0.37169005 +H 12.37265880 7.27456020 9.21335040 0.24100538 -0.40579641 1.45540762 +H 12.44377300 6.70894580 7.58670280 -0.05130633 -0.03894948 -0.22847447 +H 13.06295480 8.26676260 8.01659540 2.21825996 1.86816922 -0.56724078 +H 9.18943620 10.14291540 7.78915760 -0.70364116 0.44732597 -2.30323358 +O 8.29681260 10.11860360 11.27125620 -0.17914725 -2.44359784 1.46108572 +O 10.57000520 11.21977620 12.29914540 0.81015300 3.87694052 0.62259370 +O 9.44315020 9.97997260 8.66824440 -4.98470052 1.81679909 1.66686241 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=3.0 energy=-114.62980941 stress="-0.0010105473385272356 -0.00013696206594902773 0.0003013316283188147 -0.00013696206594902773 -0.0024896549657604395 5.206037144541013e-05 0.0003013316283188147 5.206037144541013e-05 -0.0008547036588988779" free_energy=-114.62980941 pbc="T T T" +C 8.26113320 11.21563300 11.80489780 -2.83291118 -1.96521033 1.18629078 +C 9.38572440 11.95898940 11.53770380 4.40798301 3.94422977 -1.63296077 +C 11.57792360 8.76424480 8.41773380 -1.17023737 7.60775209 3.09785252 +C 10.05074300 9.17535680 8.36612160 3.97877432 -8.76047767 -2.91263869 +C 12.20886040 9.11054180 9.83471800 -4.76750409 1.00113316 -1.14400277 +H 7.38807280 11.62267500 11.40031400 -1.79035308 1.30942620 -0.87405256 +H 8.07001320 11.11597040 12.84640540 -0.09932660 0.14238667 1.51969216 +H 9.36224760 12.99397840 11.93852660 -0.44591329 -0.14420406 -0.01703876 +H 9.57675800 12.11300420 10.44524340 -0.45751585 -0.11187181 -0.06101844 +H 8.32932120 9.82475940 10.44803400 -0.06810697 -0.03625895 -1.63581259 +H 10.55892260 10.52389660 11.96425940 -0.02604346 -3.14692499 -0.32449895 +H 11.74210980 7.84775780 8.17233340 0.69563586 -6.07308147 -1.60587214 +H 12.07189080 9.43010520 7.71883120 0.41201169 0.17359247 -0.65157443 +H 9.58374800 8.49913060 9.00047780 -1.23815563 -1.19308702 1.85999024 +H 9.88446000 10.05789880 8.61060000 -1.34638639 8.50019454 2.15004451 +H 11.64010040 8.54211960 10.56819260 0.06460815 -0.39523262 0.48960057 +H 13.18995340 8.90063500 9.88672180 3.71164214 -0.76775510 0.23723634 +H 12.00457520 10.17559560 10.09848100 0.34786800 -0.35195985 -0.25762072 +H 9.91754100 9.27336340 6.46078660 1.90375393 2.35195517 -3.28001227 +O 8.36263420 9.90181620 11.38776660 0.46386667 -2.38257200 0.85074266 +O 10.58294640 11.44013760 12.06440500 0.83030880 2.38583023 0.99412382 +O 9.52583740 8.79549780 7.11888340 -2.57399868 -2.08786444 2.01152950 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=3.0 energy=-113.9658671 stress="-0.002301297498748273 0.0006346258251429855 -0.0004808635327703816 0.0006346258251429855 -0.0022729857699344104 -0.0004657299890117083 -0.0004808635327703816 -0.0004657299890117083 -0.0021796193844448343" free_energy=-113.9658671 pbc="T T T" +C 8.43616060 11.01957260 11.65652140 2.36283096 2.24068120 1.92158549 +C 9.71443900 11.80149640 11.31331900 -7.15522617 3.87142596 -1.19562410 +C 10.47902920 8.47391500 9.08246840 -0.96756982 -1.69553012 -5.45260238 +C 10.72715880 9.59897800 8.04299640 1.21215916 -0.54428358 6.26413548 +C 11.14659120 7.15026220 8.65164540 -0.01197980 4.89307380 -2.81898220 +H 7.58605480 11.51174540 11.39826240 -2.86416611 2.23737307 -0.80227491 +H 8.39390380 10.81603780 12.71380400 0.04198125 0.08080410 1.01334176 +H 9.69310180 12.70346280 11.87483700 -0.09633647 1.50725601 0.81777968 +H 9.61428460 12.12126140 10.27331100 -0.18388809 0.35726110 -0.87252529 +H 8.54334760 9.86170880 10.16494000 0.09788773 0.15381736 -3.28507625 +H 10.61124340 10.24330320 11.45728940 -0.05959366 -2.09921349 -0.29843444 +H 10.79948540 8.72781460 9.97447440 1.78225140 1.58604094 4.60862418 +H 9.41264200 8.31356540 9.14407660 -0.82997877 -0.18663653 0.10284092 +H 11.74854680 9.70026320 7.91937880 2.57189862 0.05354415 -0.52956831 +H 10.30577440 9.41987260 7.19481960 -2.85190829 -1.43510988 -5.67731103 +H 12.18747900 7.31649860 8.58071180 1.60675774 0.05508604 0.02744526 +H 10.94479480 6.43480520 9.27331540 -1.15444951 -4.46859245 3.74015933 +H 10.81678360 6.90372020 7.66810160 -0.42252627 -0.49725582 -1.04780430 +H 9.44957980 10.82915960 8.75147580 -3.58269807 0.17760378 0.52144085 +O 8.48697260 9.83949900 11.07880760 -0.06493862 -5.29545738 1.30291291 +O 10.75904300 11.16550320 11.54267980 7.71063056 -2.80413535 2.06118620 +O 10.34205640 10.82072520 8.56423500 2.85886222 1.81224709 -0.40124885 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=3.0 energy=-131.5259019 stress="-0.0010806924264913104 0.00043198588159051486 -0.0006001944339443952 0.00043198588159051486 -0.002374193388304871 -0.00040699660794850617 -0.0006001944339443952 -0.00040699660794850617 -0.0014245696512912194" free_energy=-131.5259019 pbc="T T T" +C 11.04243340 10.01522360 11.92709560 1.28873023 1.04858551 -0.71273717 +C 12.33675800 10.72838780 11.51521180 -1.34766618 -2.21323239 -1.42294359 +C 8.08167060 9.68241960 8.60161140 3.40226649 1.31502230 0.34162228 +C 8.46176460 11.15750100 9.00253000 3.39870944 -3.02477650 0.11553151 +C 6.82426120 9.21905200 9.15518580 4.24259664 -4.09280751 2.29998547 +C 9.72658160 11.76884560 8.33321160 -2.78489769 -2.73363582 -0.09088878 +H 10.24877540 10.69387760 11.77561200 -1.55731695 1.07841757 -0.44900148 +H 11.08513140 9.87544860 12.97015040 0.12225611 -0.66434724 1.75167398 +H 12.49148400 11.58634160 12.04345280 0.23365373 2.76207341 1.75832778 +H 12.28288480 10.99436480 10.46151800 -0.17568787 0.21249775 -0.78034338 +H 10.37802420 8.92726780 10.48373400 -1.42158742 0.29611889 -2.26680262 +H 13.22779740 9.07347860 11.47454360 -0.83345772 -3.58711878 -1.19786404 +H 8.09684760 9.69228560 7.55228460 -0.32636700 -0.15328895 -2.06677382 +H 7.65633280 11.72770380 8.82537660 -3.26518698 2.32263220 -0.73709134 +H 8.62673180 11.13340320 10.05940120 0.04249238 0.08138914 1.21053993 +H 6.91550360 9.21198680 10.22443180 -0.17614516 0.07109731 1.04504091 +H 6.08129720 9.75689540 8.87991020 -5.25668034 3.74834652 -1.94366998 +H 6.67629960 8.18850280 8.86818520 -0.39464502 -0.67495742 -0.26293778 +H 9.55526340 11.82046640 7.29878060 -0.26941321 0.32274453 -1.88575422 +H 10.54140320 11.13664940 8.44730540 1.84284396 -1.34735870 0.49146544 +H 9.93688720 12.69000720 8.69269840 0.66784008 3.19418508 1.31050008 +H 9.09745720 8.00072140 8.75686020 -2.55668166 -11.24946869 -2.63635660 +O 10.86867380 8.80840900 11.26913780 1.32227728 -1.43739581 1.80297547 +O 13.43210420 9.91879060 11.74782740 2.32195127 2.49104788 1.47438439 +O 9.26270620 8.79702200 8.93627060 1.48011559 12.23422971 2.85111758 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=3.0 energy=-130.88910898 stress="-0.0018694056080436848 0.0005636866174898063 -0.0002497344142995998 0.0005636866174898063 -0.0022644792795618357 0.0006195874956060276 -0.0002497344142995998 0.0006195874956060276 -0.0016425533713542502" free_energy=-130.88910898 pbc="T T T" +C 10.79872920 10.27849220 12.45810040 2.47600484 -2.66493012 -2.92609532 +C 12.13225600 10.79078320 11.96304180 -0.16051696 -0.29535223 1.73724444 +C 8.68977900 9.39825600 8.37845360 -3.03816074 2.18829991 -1.41126386 +C 8.96743520 10.87022780 7.88332460 4.09257287 -4.75478232 1.71135223 +C 7.54306020 8.83149980 7.53565360 1.81225780 1.89400063 0.95664733 +C 10.10258480 11.42308720 8.63990180 0.75637354 2.47527733 1.50960311 +H 10.09562560 10.99654400 12.47730040 -2.81605397 2.76252125 -0.03914345 +H 10.95853320 9.89445780 13.38973120 0.19667501 -1.22444070 2.95031493 +H 12.54460440 11.51969880 12.64494480 0.11993598 0.58059903 0.65246289 +H 12.02380460 11.26423920 11.06114560 -0.58439635 1.57688703 -2.81297779 +H 9.87365140 9.40551180 11.01541720 -6.26942727 3.07614900 -7.05156955 +H 12.66580180 9.03973900 11.45127860 -0.43665471 -0.81412809 -0.41469609 +H 9.51707200 8.82803720 8.18275300 2.75024018 -1.60015966 -0.28098722 +H 9.30351740 10.79751880 6.89822560 0.19432645 -0.31966783 -2.19823667 +H 8.16894700 11.42255200 7.94238560 -4.77011620 3.16934366 0.37240134 +H 6.69387840 9.41020760 7.66310520 -2.01063813 1.42750586 0.32139464 +H 7.75438880 8.79321080 6.52023380 0.72525953 0.06525886 -2.24350239 +H 7.32217800 7.89071840 7.82082400 -0.83499282 -3.65004178 1.14087954 +H 11.01148760 10.86831480 8.69335320 0.78106500 -1.16809264 -0.35952279 +H 9.87754240 11.61393540 9.69974620 -0.32111357 -0.03481549 0.10261287 +H 10.45299440 12.41441420 8.28357360 -0.30212514 -0.07703268 -0.16979825 +H 8.01872720 8.64444680 9.97008980 -5.34108108 -11.88571695 3.45969656 +O 10.40753340 9.13616380 11.61997020 6.28000828 -2.46952610 7.47663456 +O 13.10143580 9.80469800 11.82884380 1.22503512 -0.55638219 0.49648186 +O 8.34340740 9.36541260 9.75075080 5.47552233 12.29922623 -2.97993291 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=3.0 energy=-131.69857839 stress="-0.0007951555923740015 0.000305668609591535 -0.00010331651819844106 0.000305668609591535 -0.0020526617835416117 -0.00025650607096912645 -0.00010331651819844106 -0.00025650607096912645 -0.0009579979448418126" free_energy=-131.69857839 pbc="T T T" +C 11.17899380 10.43735820 12.26044100 -0.69094533 1.47055996 -4.40194558 +C 12.43264600 11.11838900 11.59979380 -4.21396905 1.44143222 0.47575724 +C 8.20793280 9.85099760 9.16109680 -3.12318198 -1.49878716 -0.69252683 +C 8.28977540 9.21596080 7.71886120 -0.06300282 -4.19841059 6.48113665 +C 6.85967960 10.64029620 9.31833620 2.65633581 -0.75837940 -2.42365598 +C 9.51096520 8.41850920 7.60532960 1.21005892 -1.95800750 -0.89313073 +H 10.34005100 11.17214580 12.32368800 0.31254557 -0.11839487 0.23573168 +H 11.40997680 10.05461200 13.18066940 0.59095565 -1.27503551 2.58165243 +H 12.71035880 11.90279660 12.23993120 0.74550244 1.52339721 1.21989469 +H 12.10925200 11.61356800 10.66275180 -0.22903908 -0.03277250 -0.29138378 +H 10.36267060 9.71449440 10.59828900 -0.60169165 0.86446164 -1.15484980 +H 13.07642780 9.48030500 11.13053760 -0.92008730 -2.62137731 -1.06226452 +H 8.13966900 9.00655560 9.90529820 0.41295635 0.32590372 -0.32787094 +H 7.45972520 8.53315380 7.61211800 -0.85309449 -0.10728985 -0.06535544 +H 8.25360660 9.91153780 7.07266020 -0.40051917 5.33519226 -5.01214915 +H 6.84838460 11.40548200 8.55810080 -0.06621633 0.76443708 -0.38685312 +H 6.03361440 10.03216200 9.13353920 -1.54790251 -1.40220246 -0.28201332 +H 6.77667680 11.04274520 10.25074780 -0.26116403 1.35580483 2.91763003 +H 9.66360860 7.61211820 8.32638680 -0.54939670 -0.19471844 0.47354680 +H 10.39632920 8.97638200 7.71101560 1.40994850 1.28685320 0.12682095 +H 9.63588520 7.90671700 6.63794360 -0.25329618 0.08923509 -0.21099132 +H 9.04467840 11.34426260 9.83882660 -3.08045072 8.84418590 5.55984351 +O 10.77810020 9.35113820 11.37382100 0.96224616 -0.86357553 2.07969924 +O 13.42927540 10.27866060 11.43991900 4.15596814 -0.41674250 0.38906135 +O 9.29470960 10.66891760 9.40747940 4.39743981 -7.85576949 -5.33578407 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=3.0 energy=-131.92948621 stress="-0.00122771531831355 0.00035326163960462155 -0.0001453393820487335 0.00035326163960462155 -0.0009487819259533163 0.0002421822506723723 -0.0001453393820487335 0.0002421822506723723 -0.0017990696047984675" free_energy=-131.92948621 pbc="T T T" +C 10.98182000 10.43103980 12.27990380 -0.28284967 0.23657199 -5.58628046 +C 12.28297260 10.99431640 11.62578840 -3.97252969 3.08789872 0.25992137 +C 8.52418240 10.36661780 8.76485420 -2.07320856 0.31901915 -1.52365520 +C 7.96249000 9.09588340 8.05939560 -1.10449654 1.96007734 1.18415572 +C 8.38800680 11.63400700 7.86932740 1.42754534 -1.42729556 3.27236149 +C 7.95692980 7.88343220 8.92187080 1.09387521 -0.80128274 -1.74702705 +H 10.15448220 11.13639600 12.20629520 -0.23037694 0.49528705 -0.05936891 +H 11.16600220 10.25264840 13.24003720 0.65804924 -1.39891419 4.26884657 +H 12.53167460 11.92292160 12.16091820 0.26168653 0.13034779 0.20481500 +H 12.00279380 11.35556660 10.60836360 0.02202012 -0.08438445 -0.26404307 +H 10.31084140 9.37529220 10.78587320 -3.36074248 2.28169233 -8.59444821 +H 12.96298180 9.32839900 11.45334080 -1.39141551 -4.23211489 -0.96732512 +H 7.89389080 10.53606480 9.62894120 -0.36404109 0.11868872 0.89507592 +H 6.94258900 9.34010120 7.68512480 0.18523549 -0.01420331 0.29373409 +H 8.53655120 8.99827280 7.20105940 1.42127582 -0.60877369 -2.00738606 +H 8.94453220 11.52229700 7.02378680 1.80899515 -0.33677278 -2.71932572 +H 7.42531780 11.82285320 7.61491960 -3.33146208 0.46303175 -0.79372470 +H 8.73979400 12.49114880 8.41272240 0.39698961 0.77740525 0.47311999 +H 7.36198520 8.00652600 9.75822360 -1.44666618 0.26077847 2.03670518 +H 8.96271060 7.64848360 9.24267060 0.56097319 -0.19206630 0.26955927 +H 7.59513080 7.02195240 8.35319280 -0.11916892 -0.24045248 -0.01413937 +H 10.26662640 10.94107820 9.19598880 2.39884160 4.15338751 0.26538513 +O 10.61485860 9.20358000 11.56484340 3.86662725 -1.87286094 9.96301422 +O 13.28741460 10.15220460 11.63847780 4.50094994 1.24397789 0.99083562 +O 9.84119760 10.15108120 9.14851980 -0.92610682 -4.31904263 -0.10080568 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=3.0 energy=-131.45122693 stress="-0.001145227333977585 -0.00022533531279449813 -0.00025339609549244525 -0.00022533531279449813 -0.0015564112955005367 7.452592832142269e-05 -0.00025339609549244525 7.452592832142269e-05 -0.0015472103560980888" free_energy=-131.45122693 pbc="T T T" +C 10.88949020 10.94280360 11.87554840 2.67082761 1.09290699 -0.23039340 +C 12.29501720 11.36099380 11.41756980 -2.23017204 -3.14888196 -3.60230890 +C 8.13280700 9.69957760 8.10988000 1.90101819 1.75060566 1.80886593 +C 9.43114600 8.98373460 8.58631940 -3.32045445 -1.59244840 0.30653687 +C 8.27539180 10.46381020 6.83262680 1.11300250 -0.33279418 1.21398415 +C 9.16435960 8.10981060 9.87261800 2.69423749 -1.61073261 -4.92545619 +H 10.36555140 11.77295840 12.20230640 -1.41961775 2.33301133 0.64916639 +H 11.30811380 10.37041960 13.67013120 0.77785414 1.07556109 2.02325610 +H 12.79261600 11.86465740 12.13396840 1.99396913 1.83252929 2.82373735 +H 12.18374660 11.99469820 10.52242600 0.30261119 -0.07525166 -0.04071158 +H 10.34423460 10.48572760 11.12635700 -1.11770425 -0.93164067 -2.08983889 +H 12.84741660 9.53259660 11.59146380 -2.06113499 -7.08960574 7.00439695 +H 7.38643820 8.99436880 8.02739680 -2.01681060 -2.03441560 -0.28616428 +H 9.72826560 8.35252720 7.75425460 0.33765404 -0.39761708 -0.26008915 +H 10.16625880 9.68149340 8.75752420 1.99416152 1.90242683 0.45656341 +H 9.08311120 11.15830080 6.93037440 0.72513599 0.84872494 0.06921604 +H 8.53935700 9.80376640 6.05904660 0.32883616 -1.14052753 -1.45410869 +H 7.40604680 10.97606880 6.57011280 -1.78392274 1.00512671 -0.52234005 +H 8.51100100 7.30606200 9.61433480 -0.98234744 -0.68463776 -0.16906724 +H 8.82374540 8.63552500 10.63172620 -1.69138508 2.64882628 3.78825090 +H 10.10268820 7.61165340 10.10789680 0.39743681 -0.01889908 0.43470842 +H 6.98800640 10.99531900 9.00622500 -6.45673224 3.38106264 -1.85936414 +O 10.99811820 10.02252800 12.86620080 -0.77146212 -3.48616525 0.30914659 +O 13.00923240 10.13167780 11.01568660 1.82204971 8.39176072 -6.87292621 +O 7.73361560 10.60073500 9.21507440 6.79294923 -3.71892496 1.42493961 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=3.0 energy=-130.65178392 stress="-0.0015374909657400986 -0.0001672999072138252 -0.00030856061908652216 -0.0001672999072138252 -0.0011880478689356743 0.000408569181138809 -0.00030856061908652216 0.000408569181138809 -0.002181776749591177" free_energy=-130.65178392 pbc="T T T" +C 11.15014480 10.55329960 12.40954360 0.99347063 -1.84663705 -4.40289627 +C 12.32880880 11.04278000 11.55625300 0.01175337 -0.83617105 1.17425426 +C 8.64482740 10.23984240 8.27860900 -0.42023062 3.39146365 0.73079241 +C 8.92712520 9.02490380 9.05015840 -0.58063698 -1.46390100 -2.59952371 +C 9.18225240 11.55020220 9.00415680 3.76683407 -2.34744229 -8.27312076 +C 8.41796540 7.75480160 8.32636240 3.25305054 1.66669691 -0.12242269 +H 10.33990100 11.17023520 12.28573080 -2.33198673 1.90876741 -0.33386391 +H 11.40708580 10.53271780 13.38050740 0.98844288 -0.49758583 3.72850428 +H 12.61882340 12.04285220 11.88864620 0.44131122 0.10554606 0.17860282 +H 12.01193720 11.13824960 10.53307820 -0.22402810 -0.01639263 -1.02512149 +H 10.34983680 9.19835940 11.24464260 -4.91975394 0.33192045 -8.28242139 +H 13.11781960 9.36084040 11.65312040 -5.48660439 -13.40610760 -0.54569682 +H 9.03146120 10.21948640 7.27977640 0.89422521 -0.28005309 -0.95312669 +H 9.96797620 8.97093680 9.12200120 2.13430459 -0.23713188 0.37513584 +H 8.50519480 9.10788760 9.98959740 -1.08438034 0.13261331 2.38171868 +H 8.83978000 11.62373300 9.87109400 -3.03041726 0.63567325 7.78955604 +H 10.28449220 11.48014560 8.97781960 0.00164107 0.10461176 0.38400703 +H 8.96497580 12.41709460 8.40639620 -0.41867052 0.65624443 -0.41380309 +H 8.88643520 7.63480580 7.34665080 0.13042125 0.15602756 -0.26396085 +H 7.42244680 7.79799160 8.20782400 -3.89455551 0.14344297 -0.49063613 +H 8.67174340 6.91386260 8.87760200 0.48279452 -1.95516706 1.27436125 +H 6.96970880 11.17725600 7.67348320 0.32774058 0.24495035 -0.15218483 +O 10.78233200 9.20430460 11.97586440 5.31016654 0.15300245 9.08387253 +O 13.42476340 10.11527640 11.68275380 5.24426626 14.09104749 0.43263100 +O 7.24664180 10.39002680 8.16076480 -1.58915832 -0.83541860 0.32534250 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=3.0 energy=-130.26655821 stress="-0.0023536411223608338 -0.0002858250919747786 -0.0009139526260649329 -0.0002858250919747786 -0.002467270579710609 8.258259313129532e-05 -0.0009139526260649329 8.258259313129532e-05 -0.001133524061219406" free_energy=-130.26655821 pbc="T T T" +C 11.39777820 10.22095640 12.49989660 3.23972915 -3.92033097 -0.84849548 +C 12.31113580 10.95349480 11.63245900 1.24611251 -1.23617597 -2.88982656 +C 8.39374860 9.36387140 8.24227500 -0.31240774 2.10486470 1.54654035 +C 9.10532060 10.58061900 8.89383540 -2.08756678 -1.84558389 1.59865643 +C 8.97131200 8.97763480 6.97083560 1.35171190 -0.10775450 0.54697745 +C 8.46015400 11.01283400 10.25516220 8.24729439 -5.28337346 -0.58575173 +H 10.60173840 10.76042360 12.75001540 -3.74546367 2.38518395 1.19730536 +H 11.97022580 9.92353800 13.38281120 -0.18814402 -0.20737826 0.37254548 +H 12.67994440 11.83410320 12.03915240 0.96037254 1.80341567 1.27319713 +H 11.82007920 11.28330700 10.70885560 -0.43654102 -0.00720939 -0.31911907 +H 10.46160480 9.13629160 11.23178020 -6.62645302 2.02821947 -7.04187003 +H 13.22722420 9.41073500 11.04640580 -5.09441939 -14.66871289 -2.99329219 +H 8.43289300 8.55902280 8.93696020 0.22192664 -1.23488643 1.03220535 +H 10.11282140 10.29984980 8.99391480 1.82089476 -0.32135871 0.44546562 +H 9.06998500 11.37049780 8.22928040 -0.14048462 1.99118981 -1.71427511 +H 8.93742000 9.73888140 6.27858480 -0.12754767 2.18054483 -1.76388224 +H 9.99547180 8.68137020 7.05309160 1.11744833 -0.25162456 0.29211373 +H 8.49460700 8.17466140 6.54795360 -1.52741299 -2.39880361 -1.13521474 +H 8.51452220 10.15930060 10.95699860 -0.26561748 -0.01939856 -0.05860660 +H 7.58478160 11.28807480 10.16094220 -8.83241371 2.81828487 -1.00108996 +H 9.06999460 11.72651600 10.67074180 1.42891337 2.22349426 1.14338378 +H 6.53850000 9.09894660 7.72298540 -1.25027569 -1.65379990 -1.02806238 +O 11.02832660 8.95892880 11.83826320 6.51231842 -1.46814176 7.48702125 +O 13.48456480 10.16009400 11.19904400 4.13050710 15.29405694 3.74524700 +O 7.03477860 9.76910300 8.14006560 0.35751868 1.79527836 0.69882716 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=3.0 energy=-131.35216839 stress="-0.001953509856133834 0.0002576278948533762 -0.00081589178310896 0.0002576278948533762 -0.0004490251890211579 0.00028011671383390097 -0.00081589178310896 0.00028011671383390097 -0.0016600526592829435" free_energy=-131.35216839 pbc="T T T" +C 10.98258840 10.55504340 12.40829400 -0.16857774 -0.81468287 -3.16307511 +C 12.04246500 11.05608920 11.38793840 2.40147991 -2.00989079 6.40521364 +C 8.99530140 9.20179760 8.60295900 -5.57610345 0.35927635 0.96677936 +C 8.65109820 10.50592440 7.81086420 -1.28158846 -1.91804191 2.11333439 +C 8.19010920 7.91053020 8.15070840 0.62695147 6.17744539 -2.00356617 +C 9.42820720 11.66343120 8.23056060 1.76182443 -0.45177375 1.38201072 +H 10.14301300 11.20978160 12.34601120 -1.14068344 0.81771648 0.12188769 +H 11.33463540 10.52483360 13.39693260 0.79205302 -0.18129755 1.49299905 +H 12.45558180 11.97975080 11.78517680 0.26639380 0.49502219 -0.05686000 +H 11.68261320 11.18715660 10.48665000 -2.05718669 0.56603418 -4.98029414 +H 9.99121520 9.24566660 11.38998580 -6.52750198 0.56576962 -6.88306989 +H 12.73850980 9.25624600 11.42909300 -1.56764292 -3.05125191 0.02580018 +H 9.99063880 9.02102320 8.56833820 3.47192251 -0.54985582 0.22863881 +H 8.80810020 10.28461180 6.82132500 0.51046809 -0.54188695 -2.95711817 +H 7.56359840 10.69031280 7.88928160 0.00448627 -0.04974127 0.15588289 +H 7.16779320 8.15812200 8.12369660 -1.75476797 0.23533570 0.35875119 +H 8.43482760 7.78265060 7.14360160 0.62628330 -0.75467024 -2.01096434 +H 8.40191860 7.13693200 8.69898620 1.21519622 -4.50141892 3.22991614 +H 10.50939360 11.50853160 8.12675500 0.21135845 -0.17864012 -0.06224448 +H 9.27396220 11.92491560 9.26193880 -0.20640049 0.05568091 0.89675085 +H 9.21951920 12.51350640 7.69105580 -0.68218322 2.23667603 -1.58746160 +H 7.77971180 9.48548100 10.14435380 -8.74425972 0.54697198 0.77743673 +O 10.57150140 9.21410580 12.01611200 6.84187322 -0.11509879 7.51724853 +O 13.14031600 10.08262380 11.41849180 1.13322365 3.71566370 -0.45063247 +O 8.62632340 9.42438880 10.02928320 9.84338176 -0.65334163 -1.51736377 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=3.0 energy=-131.11154599 stress="-0.001399080314179554 0.000331529197907517 -9.721832036359721e-05 0.000331529197907517 -0.0025555327214521295 -9.211971893979094e-05 -9.721832036359721e-05 -9.211971893979094e-05 -0.0008008022607141516" free_energy=-131.11154599 pbc="T T T" +C 10.96390580 10.71692520 12.28967400 8.27960669 -4.98161647 0.50533544 +C 12.22924160 11.11835160 11.40387860 -3.46099282 0.83926831 -0.05238807 +C 8.78622600 9.33126300 8.19627080 -0.28286708 0.61793525 2.35869826 +C 7.92169000 10.59567880 8.53300900 0.43457054 -3.08310802 1.74016161 +C 8.06894320 8.24566040 7.46194260 1.44911618 1.39477054 1.01378618 +C 8.61702280 11.72817460 9.18857760 -1.44946570 -0.30837197 0.09154579 +H 10.23236060 11.32130220 12.27793900 -5.64450316 4.82890916 -0.32721708 +H 11.38758700 10.58723520 13.31212120 -0.38960745 0.46924096 -0.03086934 +H 12.49296640 12.09573960 11.73477840 1.13601522 0.97960704 0.49893016 +H 11.79359700 11.29948120 10.40257080 0.17595403 -0.21691334 -0.46537421 +H 10.16019680 9.37762460 11.12985720 -0.93844380 -0.08939870 -1.46921009 +H 12.89851520 9.41222860 11.40022320 -3.74195214 -8.56681156 -0.17151413 +H 9.63351600 9.70324340 7.66862480 1.13261163 0.21688080 -0.89398119 +H 7.50189960 10.85699260 7.63447320 -1.13505770 1.00102487 -2.62186377 +H 7.07494040 10.20971320 9.12773520 0.00344846 0.14722852 0.21853779 +H 7.24792420 7.91334580 7.98601820 -2.13074791 -0.87603521 1.35896165 +H 7.78974200 8.59824640 6.54097240 -1.02796170 0.99351489 -2.65267206 +H 8.72727000 7.46197440 7.27740520 1.34057842 -1.85371997 -0.29151573 +H 9.39663080 12.05990200 8.60116520 2.12231137 0.89323881 -1.46417155 +H 8.99573520 11.46921220 10.13179720 0.62170746 -0.43641529 1.63562995 +H 7.94219260 12.55410480 9.30671860 -0.57918295 0.72241159 0.21243051 +H 9.71306400 8.06796400 9.34646080 6.03512262 -10.88211197 -2.26756613 +O 10.66532500 9.39597760 11.93425120 -0.13458614 -1.14832295 1.00450301 +O 13.23616520 10.19625080 11.41741500 4.67325145 7.87571984 0.46559459 +O 9.31553040 8.77988240 9.48321740 -6.48892553 11.46307486 1.60422841 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=3.0 energy=-132.2780884 stress="-0.001396177900088854 -4.306959613824868e-06 -0.00041640270575592214 -4.306959613824868e-06 -0.0012785808589424652 -4.691165070332301e-05 -0.00041640270575592214 -4.691165070332301e-05 -0.001568524959966761" free_energy=-132.2780884 pbc="T T T" +C 10.90125520 10.35749840 12.10279280 1.90389342 1.42205209 -0.22971713 +C 12.24141300 11.00600660 11.54897600 -3.77932381 2.25894837 -0.43777929 +C 8.61164940 10.30599940 8.94752220 2.19300079 1.46760830 -0.43178946 +C 7.73761220 9.44712920 8.23412120 -1.17559470 -2.62106065 -1.39287374 +C 8.66817740 11.68971180 8.45241400 -0.00731219 0.78729366 -1.39019912 +C 7.66220180 8.02265340 8.73294500 1.77873612 1.12680475 2.21658978 +H 10.09178600 11.05032340 11.97896060 -0.91803533 0.75212481 -0.40632440 +H 11.04058720 10.28348140 13.16666720 0.01910652 -0.67760891 0.88085343 +H 12.40026160 11.98178680 12.06357420 0.25879653 -0.41557593 0.13480551 +H 11.98472980 11.32662100 10.49324940 0.35192728 -0.26677839 0.09439461 +H 10.47552780 9.23350020 10.67483720 -1.93655141 0.91924729 -7.57562941 +H 12.92950460 9.30956780 11.52311300 -0.63279046 -2.28413851 -0.32350712 +H 8.35498400 10.34517180 9.94041340 -1.07128651 0.03109275 3.03283525 +H 6.76324940 9.83055920 8.22883360 -1.91233042 0.94946271 0.19110024 +H 7.98642000 9.40790320 7.19136760 0.53975100 0.10327509 -1.07719170 +H 8.97625940 11.75555660 7.40845440 0.13894113 -0.26105942 -0.50916370 +H 7.73003820 12.18342300 8.48232560 -1.44112148 0.46133376 0.10426231 +H 9.32107660 12.34964240 8.96846680 1.00892139 0.49471438 1.02189364 +H 7.35563120 7.97275080 9.79020480 0.03070788 0.14572965 0.11503333 +H 8.62587020 7.52934120 8.68356760 0.56941660 -0.14080507 -0.02356842 +H 7.00781580 7.42408620 8.23342880 -2.17201232 -1.61072004 -1.84641856 +H 10.54375480 10.33727480 8.65089580 2.97107050 3.04684764 -1.57859275 +O 10.67923240 9.12787560 11.51449680 1.75638761 -2.16263963 7.41259982 +O 13.27569060 10.16976480 11.64906660 2.97338363 0.40225033 0.52929133 +O 9.91696720 9.76291440 8.94671720 -1.44768177 -3.92839904 1.48909556 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=3.0 energy=-66.47972098 stress="-0.0010965217986533735 0.0007716750100763922 3.025352471801591e-05 0.0007716750100763922 -0.0007006360443828541 4.181734967930447e-05 3.025352471801591e-05 4.181734967930447e-05 -0.000946514491793538" free_energy=-66.47972098 pbc="T T T" +C 8.87242040 10.46603520 10.58596960 2.79904589 0.10747013 0.27235671 +C 10.22224980 11.23976940 10.62874740 -1.97173219 -0.21653174 -0.02112021 +H 8.24598400 10.87689640 9.87447940 -1.52927661 0.98861152 -2.09045910 +H 8.40460300 10.59968320 11.50181140 -1.07132932 0.02515547 2.22228858 +H 10.02939360 12.27085220 10.88253800 -0.08109165 0.73816967 0.45606919 +H 10.59554940 11.25626900 9.63644420 0.87575311 -0.09676816 -1.56109457 +H 9.42995740 8.97306500 9.56858700 1.78143748 -0.77094253 -4.51274076 +H 10.92109340 9.75719820 11.49840280 -0.44589664 -3.16867435 0.01101412 +H 11.14351600 8.44228640 7.98411160 11.86069948 -6.36449160 1.26582231 +H 9.96151240 8.48740640 7.13682500 -0.18519080 -0.18643303 -0.39345885 +O 9.10462040 9.09506680 10.40058140 -1.68114889 -0.14127306 4.36892134 +O 11.09567120 10.66270960 11.53299900 1.33379294 2.56425915 0.89680043 +O 10.42384580 8.82870100 7.90477800 -11.68506280 6.52144853 -0.91439919 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=3.0 energy=-66.78561102 stress="-0.000200113380658313 0.00010369093384788456 0.00023038860710355963 0.00010369093384788456 -0.001378504736198932 -0.00033704303445045007 0.00023038860710355963 -0.00033704303445045007 -0.0009164650706654475" free_energy=-66.78561102 pbc="T T T" +C 8.89633360 10.47886620 10.88073060 -0.25827173 0.75792617 -0.45497056 +C 10.06092940 11.19038500 10.25290780 0.93999895 -1.43087301 2.03489940 +H 7.98400180 11.02440740 10.69463700 -0.77295390 0.75793590 -0.23621211 +H 8.96620860 10.38347460 11.93591840 0.42101492 0.26128328 1.47715446 +H 10.28557680 12.05757600 10.84211400 0.30109175 0.92974398 0.38525210 +H 9.86041260 11.46742900 9.26867480 -0.31706303 0.49280218 -2.09790357 +H 8.90811940 9.09387800 9.53670600 0.34455311 -0.20278876 -2.95380748 +H 10.97304880 9.53821420 10.64450760 -1.84159711 -5.28478549 2.56326931 +H 10.60839140 8.53156860 7.46695640 4.59310242 -8.04677643 -5.03294137 +H 10.86031100 9.51489580 8.49351000 0.55099287 0.50536036 0.70443463 +O 8.78027500 9.18117720 10.45109240 -0.54860247 -2.02490975 2.08537522 +O 11.22664380 10.30628380 10.28537800 1.71784879 5.70776431 -2.86302216 +O 10.22346560 9.17157880 7.85730500 -5.13011457 7.57731727 4.38847212 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=3.0 energy=-66.43151424 stress="-0.00025159306706068745 -0.0003820625716622616 8.14321581692125e-05 -0.0003820625716622616 -0.0008799662107764544 -7.690660842278096e-05 8.14321581692125e-05 -7.690660842278096e-05 -0.0012462033174613653" free_energy=-66.43151424 pbc="T T T" +C 8.88049220 10.48366120 10.76310980 2.40598885 -1.17665803 -0.99241472 +C 10.17383080 11.28079580 10.43776280 -0.36832156 -5.74339837 0.56670502 +H 8.04242240 10.99361800 10.39157000 -1.62602184 0.80933817 -0.76012768 +H 8.80477640 10.39316800 11.82441540 -0.19265108 -0.40781159 1.01057902 +H 10.19435980 12.14934300 10.92160600 0.36594548 3.77364649 2.38384402 +H 10.18047580 11.44363740 9.42518260 0.16191080 0.62961169 -3.01160881 +H 9.16871560 9.13417620 9.36190620 1.68814727 0.44840541 -8.57233962 +H 11.06765020 9.58482460 10.76150040 -1.67742653 -4.59667980 -0.22618907 +H 10.58429120 8.21907380 7.68873220 0.85985382 -2.85019287 -0.17810699 +H 10.92773440 9.59425040 7.81971380 4.37370834 3.67661141 0.65519262 +O 8.99903760 9.12604040 10.20553700 -2.10966409 0.65890260 9.54651351 +O 11.32464320 10.44607700 10.78952020 1.26722297 5.62319512 0.19647484 +O 10.21915440 9.06625660 7.72144500 -5.14869242 -0.84497025 -0.61852214 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=3.0 energy=-67.35014246 stress="-0.0002811212472786571 0.00020720423434604648 -0.0003393588777550086 0.00020720423434604648 -0.0004910688058892939 0.00018315383971429877 -0.0003393588777550086 0.00018315383971429877 -0.0003384396220494394" free_energy=-67.35014246 pbc="T T T" +C 8.83156460 10.54865440 10.90864940 1.48285395 0.83296568 -2.15126429 +C 10.17030820 11.24536320 10.52401680 -1.98424957 0.58275329 0.94733098 +H 7.99761200 11.07977780 10.47999520 -0.70923192 0.71722783 -0.26702926 +H 8.73192240 10.50471900 11.94360140 -0.23166590 -0.05249546 2.22048056 +H 10.15532120 12.25363700 10.95686880 0.31322869 0.16651367 0.27779291 +H 10.16738980 11.39413880 9.46389600 0.11828166 0.02657042 -1.38970360 +H 9.03218020 9.16580220 9.48083900 -0.01348269 0.27653948 0.21241854 +H 10.99317720 9.62261520 10.96822200 -0.69069662 -2.51318004 0.04501766 +H 10.41998920 9.38855120 7.27568540 0.16573941 0.80026337 -0.80200365 +H 10.91222000 8.47830640 8.31064040 4.79943143 -1.74902741 2.62909659 +O 8.86167400 9.23868840 10.45035000 -0.04383699 -1.93418218 -0.31860708 +O 11.25873100 10.51531220 10.96154460 1.78376205 1.86972554 0.40881447 +O 10.15962200 8.73418200 7.91406660 -4.99013351 0.97632581 -1.81234382 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=3.0 energy=-66.8044954 stress="-0.0007886363360920164 -0.0004067313500521652 0.00018866913677036723 -0.0004067313500521652 -0.0009546184360350393 0.00020615868794482411 0.00018866913677036723 0.00020615868794482411 -0.0005882323070782384" free_energy=-66.8044954 pbc="T T T" +C 8.98529780 10.51712260 10.76052680 -1.38210096 -1.24757845 -0.28041646 +C 10.17248800 11.26881000 10.39410960 1.15380681 0.46967989 2.80407562 +H 8.09410780 10.93951080 10.36862480 -1.21753861 1.03615080 -0.81909442 +H 8.77202140 10.42384860 11.79243900 0.28060631 0.31038761 1.71989781 +H 10.14804540 12.23142480 10.93335540 0.03464965 0.16886847 -0.23907112 +H 10.20807580 11.44231560 9.37131540 0.24251684 0.41671341 -2.48119226 +H 9.19604440 9.10251880 9.44254980 0.43816065 -0.11705761 -2.70295469 +H 11.11672080 9.64412720 10.83246520 -0.14592365 -0.59423742 -0.02442450 +H 10.73513320 9.46910480 7.53410320 7.36217655 7.23385353 -1.97366786 +H 10.55376160 8.09550000 7.80959940 1.36167777 -3.00881302 0.40710688 +O 9.02963080 9.16324480 10.35735000 -0.06668471 -0.97088008 2.18668816 +O 11.33330340 10.58480140 10.87252300 0.64292586 0.55617475 -0.16704647 +O 10.13247800 8.90073320 7.69148080 -8.70427250 -4.25326186 1.57009931 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=3.0 energy=-66.76047739 stress="-0.0003302339973827685 -0.00024406229308523438 0.00036568324140658944 -0.00024406229308523438 -0.0002777442101094976 -8.018386258554499e-05 0.00036568324140658944 -8.018386258554499e-05 -0.0015899988409068166" free_energy=-66.76047739 pbc="T T T" +C 8.83294480 10.41398400 10.71514980 0.47504973 0.99785023 1.24040591 +C 10.11752980 11.10832540 10.40388380 1.77508648 -0.46650729 -0.53521319 +H 8.07633240 11.13138640 10.44268180 -1.07089646 0.50665925 -0.42988277 +H 8.75990460 10.36492080 11.82025220 -0.10888931 -0.51875311 -0.06048188 +H 10.30674360 11.99740500 10.99513120 -0.28855960 0.45159808 0.58497784 +H 10.17635580 11.44343780 9.36793880 -0.14311727 -0.02233839 -0.47382610 +H 9.07019520 9.12072000 9.38873360 4.63886808 -0.66055931 -9.30689044 +H 11.09173260 9.61283040 11.20764740 -0.52264152 -1.85461953 1.98599029 +H 11.00173740 9.13983700 7.47359480 1.07765757 1.00137559 -3.02332850 +H 11.16165920 9.25695180 8.92279580 3.18747629 2.77120773 4.45223774 +O 8.69566980 9.17129780 10.14572980 -4.96974150 -0.43977451 9.04587915 +O 11.29444800 10.23293860 10.54903960 0.14846837 2.08792981 -1.82297883 +O 10.69900300 8.84613860 8.28509460 -4.19876087 -3.85406856 -1.65688924 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=3.0 energy=-67.12905219 stress="-1.3199250148489e-05 -0.0001486355105350942 -0.00021277399481074743 -0.0001486355105350942 -0.001050415265178235 -0.00031943768455718063 -0.00021277399481074743 -0.00031943768455718063 -0.0008205853730055877" free_energy=-67.12905219 pbc="T T T" +C 8.83605280 10.50263440 10.85033400 1.59113882 6.11031800 -0.39547954 +C 10.19761940 11.11264000 10.35174760 -1.20687907 0.23308844 1.11342254 +H 8.04620980 11.21970000 10.57194340 -0.31251452 0.32737757 -0.31191098 +H 8.85964760 10.53683720 11.87968200 0.03737784 0.05128955 2.96686423 +H 10.43463600 12.03493400 10.91276100 0.07110665 -0.14562041 0.19192939 +H 10.06325840 11.41230960 9.33836880 0.08751913 0.22697549 -1.36834398 +H 8.84247980 9.15998400 9.55091980 0.19393759 -0.25438066 -1.26404521 +H 10.86949400 9.41298220 10.87998700 -1.03105073 -2.34885979 1.41660362 +H 10.54476600 8.40400640 7.61520680 0.21375359 -0.87981883 -0.59926164 +H 10.87492220 9.39230260 8.67640800 2.59109617 0.98573126 2.60376987 +O 8.64833820 9.29398740 10.47892300 -1.16742949 -6.03235126 -0.93155069 +O 11.22596160 10.15115280 10.45010220 1.79732777 1.91353408 -1.34013240 +O 10.23206260 9.18897260 8.05248580 -2.86538375 -0.18728344 -2.08186523 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=3.0 energy=-66.78141148 stress="-8.862233299166615e-05 0.00021414570375436105 0.00020251385258510948 0.00021414570375436105 -0.001141376722303499 3.23588731273041e-05 0.00020251385258510948 3.23588731273041e-05 -0.0012594994420729972" free_energy=-66.78141148 pbc="T T T" +C 8.90295840 10.43598960 10.78590300 1.21659604 0.42825401 -2.87676704 +C 10.23637080 11.09031060 10.29626220 -2.30088948 1.42519732 1.05494375 +H 8.06175900 11.07530220 10.53799740 -0.45889768 0.45237671 -0.38975012 +H 8.93301220 10.38276640 11.80021520 0.03449137 -0.50075975 3.40782508 +H 10.40928780 11.97966440 10.92494640 0.24434850 0.02574892 0.28187920 +H 10.05538280 11.49341280 9.32792340 0.00900962 0.30882857 -1.43312666 +H 8.97494380 9.13005900 9.38913680 0.88236458 -0.03971369 -4.44303345 +H 11.02899460 9.49595780 10.68457820 -2.01025924 -6.46456908 3.46200482 +H 10.89499240 9.53225580 8.50052860 0.90244067 0.40945185 0.89197473 +H 10.56903380 8.59473320 7.41856200 2.62737855 -5.92131545 -3.69151622 +O 8.77834160 9.12913120 10.27453140 -1.15132177 -0.54074452 4.36125217 +O 11.29921940 10.22193220 10.28743360 3.46704253 4.94168667 -3.33560582 +O 10.25008180 9.28564360 7.83895500 -3.46230370 5.47555844 2.70991955 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=3.0 energy=-65.01481883 stress="-0.0007445794705232539 -0.00030525812426085306 -0.0009863658285132804 -0.00030525812426085306 -0.0012700285995834698 -0.0001392420393006399 -0.0009863658285132804 -0.0001392420393006399 -0.001471786012470068" free_energy=-65.01481883 pbc="T T T" +C 8.89240660 10.49807580 10.82044080 2.16283303 -0.85081042 -1.90785187 +C 10.17411120 11.26729840 10.42358420 -0.24483907 -6.92772721 -1.81882502 +H 8.07494880 11.05253200 10.55079200 -2.49716020 1.67586602 -0.84387745 +H 8.87879300 10.40186580 11.85388180 -0.01575918 -0.70980225 2.24744059 +H 10.21914300 12.15639620 10.82595360 0.37974426 4.85676328 2.45126878 +H 10.17669040 11.33181420 9.34180340 0.10212201 0.28270324 -0.71820328 +H 8.40249300 9.20204520 9.50664420 -9.29312114 0.80424347 -16.09131364 +H 11.15064140 9.64425240 10.80670500 -2.49744307 -10.34179153 -0.47368120 +H 11.60385620 9.46757700 7.98505720 4.54830301 2.76746095 0.93923458 +H 10.43282340 8.87483820 8.72877260 0.32925416 0.11114550 -0.61412461 +O 8.79201600 9.18225260 10.19328640 9.80066614 -0.10072109 16.73378195 +O 11.32844700 10.46635060 10.83768820 2.13557980 11.34462633 0.39059817 +O 10.85299260 9.00883380 7.84159840 -4.91017974 -2.91195630 -0.29444701 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=3.0 energy=-65.21198619 stress="-0.00039681273072287736 -0.0006594872851611144 -0.0004301829342983757 -0.0006594872851611144 -0.0005441476917599022 -0.0006675508218725346 -0.0004301829342983757 -0.0006675508218725346 -0.002134687103530602" free_energy=-65.21198619 pbc="T T T" +C 8.85568900 10.50272720 10.98623120 0.72073568 -0.01235904 -5.02164346 +C 10.12986240 11.23753400 10.42447680 -1.87204838 -9.36963715 -3.21841574 +H 8.00190340 11.08079800 10.63112640 -0.53236901 0.20797636 0.08696179 +H 8.87189280 10.48952760 12.00080380 0.01947080 -0.53604787 3.29869753 +H 10.30677020 12.02687880 10.88884140 1.90843621 7.17642834 4.38732935 +H 9.98998480 11.41008340 9.37044780 -0.16347993 0.33287953 -0.75199790 +H 8.94495780 9.09296220 9.62876780 2.53541346 -0.25899070 -11.74361812 +H 10.92259720 9.48223820 10.89808820 -1.11493085 -2.08296731 1.08061347 +H 10.68717180 9.19350440 7.28790380 0.06382558 -0.00620502 0.50296678 +H 10.99093620 9.39378540 8.73309960 9.16135910 6.73950251 8.72511392 +O 8.77426600 9.14082500 10.44282440 -2.55174012 1.37114740 13.05601464 +O 11.24457520 10.26716860 10.51698760 1.03092895 3.24428230 -0.93192736 +O 10.47782100 9.01381540 8.22284120 -9.20560150 -6.80600935 -9.47009489 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=3.0 energy=-107.71586788 stress="-0.0007885647397408335 0.0013070070133431324 -0.0005530138428543471 0.0013070070133431324 -0.0018857340387924352 0.0006361166532882665 -0.0005530138428543471 0.0006361166532882665 -0.0015398745668677282" free_energy=-107.71586788 pbc="T T T" +C 7.81359100 10.73564060 12.24237560 2.25050862 1.89474891 -2.67806653 +C 9.14346460 11.51070560 12.08834240 -4.34631529 0.64817078 -0.87024761 +C 10.56956760 10.04195740 9.06893820 5.23273814 -4.00447196 1.99442301 +C 11.88244480 10.80060940 9.39980380 -2.74572624 0.59911801 -0.33530016 +H 7.01807340 11.27899960 11.84397500 -1.73502677 1.44824971 -0.66650539 +H 7.65187680 10.54068060 13.20946200 -0.71046658 -0.73922834 4.15130681 +H 9.05341300 12.39612460 12.62970980 -0.11720765 2.04898263 1.31415914 +H 9.23562480 11.81259940 11.07777420 0.03905794 0.49631953 -2.04493977 +H 7.81243140 9.57112180 10.66555780 -0.13315591 0.28453148 -0.72988128 +H 10.05423900 9.88887460 12.32601700 -0.13710569 -0.75071735 -0.22462662 +H 9.78631320 10.59934080 8.82789460 -3.38725636 2.52480060 -1.31108521 +H 10.38302120 9.32867040 9.88633720 -0.37065793 0.28049337 0.17265551 +H 12.70341540 10.18615100 9.56515940 1.53677578 -1.51634735 0.30103151 +H 12.08163920 11.47844620 8.60408060 0.40469243 0.79649210 -0.89604012 +H 11.69611800 11.37704120 10.29030820 -0.03200673 0.41814142 0.67284331 +N 10.90528920 9.05184980 7.90408660 -3.03642352 6.32464173 2.02349669 +O 7.93329720 9.53353920 11.61338560 0.34471928 -3.17236956 -0.28970037 +O 10.16350000 10.82617060 12.50627560 4.52524179 -2.14818924 2.04109234 +O 10.60138580 9.51356940 6.84871140 -1.01417957 1.50868948 -4.47592902 +O 11.38765120 8.02963300 8.10459280 3.43179425 -6.94205597 1.85131375 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=3.0 energy=-107.78669302 stress="-0.0023342379494544177 4.904933012988327e-05 0.00010112332054820608 4.904933012988327e-05 -0.0012105785185103609 0.00040308289461715756 0.00010112332054820608 0.00040308289461715756 -0.0015006470003285173" free_energy=-107.78669302 pbc="T T T" +C 8.27897480 10.66542220 11.80851880 0.00762392 -0.05804361 -2.56726214 +C 9.57052180 11.41714300 11.86748820 -1.37028486 -0.31848921 -2.10298990 +C 10.55641600 8.51627440 8.05599740 0.04562761 0.88029255 -1.84752856 +C 11.37697420 8.06657180 9.12897580 1.57357339 -1.02781045 2.35397074 +H 7.47410460 11.28084460 11.43869500 -0.57889449 0.62566283 -0.37806944 +H 7.99353580 10.33791660 12.73754340 -0.62582295 -1.02310419 2.66248479 +H 9.49539480 12.22066760 12.52532720 -0.32304083 1.87085905 1.33206346 +H 9.81256440 11.80078460 10.87218340 -0.06333757 0.43817972 -0.58195715 +H 8.40874140 9.69960880 10.16535920 0.38574515 2.66741224 -9.18526484 +H 10.47914780 9.77643880 11.98379000 -0.47368659 -3.66827839 -1.52399263 +H 9.61489440 8.07151980 8.03264320 -1.87490374 -0.94160515 -0.06053925 +H 11.03739080 8.39034780 7.09091740 0.21254210 -0.06527384 -0.46561680 +H 12.31230900 8.58198700 9.22634440 0.79807882 0.64326787 -0.21034918 +H 10.92266800 8.13306900 10.10686120 -0.63484564 0.18989788 0.53838037 +H 11.64987500 7.02685820 9.04644380 0.04264622 -0.78570175 -0.35479169 +N 10.29778920 9.98411640 8.15195460 2.04768754 -4.00854907 -0.56728096 +O 8.36882520 9.46461180 10.98342640 -0.19578374 -2.28427065 9.50770910 +O 10.55950140 10.62244680 12.30483640 3.22244519 1.72688757 2.84262267 +O 9.22091060 10.35958100 8.36035600 -8.01502459 1.71610759 1.50075138 +O 11.20060580 10.71527740 8.02176700 5.81965504 3.42255901 -0.89233996 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=3.0 energy=-107.93873868 stress="-0.0011203802231889365 -0.0004923421548905926 0.00014718329236526582 -0.0004923421548905926 -0.0017031290024925574 -0.00012019608044451625 0.00014718329236526582 -0.00012019608044451625 -0.0006379459522319351" free_energy=-107.93873868 pbc="T T T" +C 8.07369880 10.72152760 11.99335020 -4.08626496 -0.27851517 -0.57286034 +C 9.29689440 11.34223240 11.72456400 3.12949963 2.16175791 0.54904885 +C 9.96949020 9.45361140 8.21471100 -0.46078197 -2.16235436 -2.88608988 +C 10.16177180 9.72784580 6.71986820 -2.37401196 -1.91156655 2.13962306 +H 7.18585820 11.32125340 11.66999280 0.40399873 0.30069072 0.11055039 +H 7.92053660 10.53554040 13.01086400 -0.07691501 -0.10815487 2.16431450 +H 9.37862300 12.32899140 12.20331340 -0.25089403 0.15447196 0.17704753 +H 9.43347720 11.54910940 10.69850580 0.02947940 0.32058593 -2.03160548 +H 7.69968180 9.48244940 10.53018960 -0.64261856 0.25091995 -2.33127701 +H 10.36082320 9.74165960 11.87336760 -0.00195111 -1.31575944 -0.44669185 +H 9.58987900 8.46430140 8.41590340 -0.17683962 -0.58451839 0.01287928 +H 9.32175980 10.12858180 8.60398760 -2.26551648 2.41522838 1.36833642 +H 10.53110140 10.64152220 6.57023840 1.54054856 3.94430832 -0.60140585 +H 10.79191280 9.02986280 6.32356500 1.97867754 -2.09996840 -1.21680222 +H 9.22764440 9.63017280 6.21641340 -1.07612691 -0.04539209 -0.44232484 +N 11.16225420 9.59576160 8.91648620 2.50125423 -4.13177955 3.86889041 +O 7.94788480 9.45434920 11.42489140 0.77769318 -2.09373114 1.49529814 +O 10.42106700 10.63588940 12.18910520 0.70844599 0.59491592 0.88639689 +O 11.57979200 8.66095320 9.69493900 -1.50252237 -0.14734267 -0.92680021 +O 11.81833560 10.57330080 8.84013780 1.84484572 4.73620355 -1.31652781 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=3.0 energy=-107.91707532 stress="-0.0009378340692861519 -0.0002730373944550321 0.0005348767538326072 -0.0002730373944550321 -0.0009939283468041477 -5.7690949175033674e-05 0.0005348767538326072 -5.7690949175033674e-05 -0.0014975562424584346" free_energy=-107.91707532 pbc="T T T" +C 7.89280320 10.53200100 11.88148920 -0.04391821 2.82924745 -2.05311949 +C 8.98228780 11.64202060 11.80060760 -0.22601858 -2.51918940 2.35038465 +C 11.46566220 10.32378120 9.16508240 -1.75157895 2.56734342 -0.77675428 +C 12.40001520 9.47412200 9.89699080 -2.37474944 -3.34697248 -3.24578918 +H 6.97298780 10.94464240 11.41699360 -0.05022287 -0.16192838 -0.23607538 +H 7.64709020 10.40964180 12.87263980 -0.44326198 -0.88106973 2.65366823 +H 8.73704780 12.51427840 12.39606420 -0.00705103 0.24427946 0.59889413 +H 9.05390480 11.95471540 10.82712120 0.46418990 0.91829947 -2.99250083 +H 8.49078240 9.45065420 10.43663400 0.88939644 0.60837975 -5.21200218 +H 10.12190700 10.16811160 12.14651040 -0.97810218 -8.28361962 -0.97690198 +H 11.92783880 11.00602940 8.45662760 0.58066654 0.24103951 -0.18120465 +H 10.82282780 10.95932820 9.80365160 0.26820051 -0.28710872 0.15423227 +H 11.81973780 8.80381520 10.48212800 -0.41920808 -0.79003159 1.18676459 +H 12.90017980 8.84370480 9.15591620 0.55289015 -0.07635200 0.02999430 +H 13.03097740 10.01350000 10.43019240 3.07999930 2.51343330 2.64715336 +N 10.46596700 9.63021800 8.25858420 4.84957106 -0.40212409 -0.48154749 +O 8.33127080 9.35528480 11.31207060 -0.58811279 -1.86037635 4.90115820 +O 10.20985400 11.02017700 12.24373920 0.98788790 9.10460825 0.99465238 +O 10.88505360 9.13734060 7.22765940 1.53689223 -0.41997020 -1.89758678 +O 9.35349200 9.50192740 8.58863920 -6.32746993 0.00211194 2.53658011 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=3.0 energy=-107.46982864 stress="-0.0002932138528930905 -4.5613579084376566e-05 0.00017801968041300233 -4.5613579084376566e-05 -0.003124111964323079 -0.0002186682201273574 0.00017801968041300233 -0.0002186682201273574 -0.0015912518051393102" free_energy=-107.46982864 pbc="T T T" +C 8.25740180 10.54643460 11.77769880 1.89968536 1.30405468 -1.22466972 +C 9.65613760 11.26538200 11.70452040 -2.73495780 -1.36317243 -0.76765913 +C 11.46818540 9.49142740 7.75198380 -1.43718929 -0.63837909 2.07972824 +C 12.19250960 8.86169640 8.91614720 -1.14470037 0.56024092 -1.81794527 +H 7.50219300 11.17399440 11.35576460 -0.82476907 0.78148110 -0.71753009 +H 8.01373920 10.45201340 12.77849480 -0.58169438 -0.73534302 2.42536600 +H 9.62425640 12.12532740 12.27486820 0.12347216 2.00824267 1.89334399 +H 9.74330360 11.62193820 10.71562920 0.47417003 0.43544901 -1.96494285 +H 8.40563620 9.36700500 10.31161660 0.69906175 0.63466117 -8.01214947 +H 10.35610340 9.59827160 11.89775160 -2.25090592 -6.87772396 -1.41567441 +H 11.24324240 8.82758880 6.97681940 -0.41892234 -1.40310772 -1.28633858 +H 11.93048340 10.30885160 7.37256940 1.86894172 2.70210924 -1.24524670 +H 12.32722440 9.52731400 9.69415560 0.38313637 1.63653847 1.86432823 +H 11.66159880 8.03527220 9.24483800 -1.25061373 -1.84783974 0.86591884 +H 13.10746820 8.52138980 8.56291200 2.14339040 -0.65872904 -0.65735149 +N 10.11513000 10.06600680 8.19763880 1.57782339 -12.19648971 -0.39280417 +O 8.32651680 9.29893240 11.17199500 -0.75469543 -1.77936654 7.76719618 +O 10.64647860 10.40301200 12.07050180 3.93717667 5.56931171 2.02907811 +O 9.28025260 9.16156740 8.51278280 -0.05039244 0.14056704 -0.05213049 +O 9.95161580 11.16675840 8.26997620 -1.65801709 11.72749524 0.62948277 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=3.0 energy=-108.38928165 stress="-0.0014140562660743077 3.4564079441097285e-05 0.0007721653742408672 3.4564079441097285e-05 -0.0005047329610865334 0.00015867714376774413 0.0007721653742408672 0.00015867714376774413 -0.0019135191589983286" free_energy=-108.38928165 pbc="T T T" +C 8.16085060 10.90042660 11.79038920 -1.83302858 0.02046301 -1.44728017 +C 9.42785380 11.63519500 11.71237540 -1.19359393 0.03883154 4.22921623 +C 11.48417940 9.43115760 9.28481420 -0.08369313 -0.69949115 -0.03024241 +C 11.23543900 8.09946000 9.88184820 -0.70554583 -1.28881882 0.89151322 +H 7.33929980 11.42588640 11.30006580 -0.27489307 0.67405410 -0.26265241 +H 7.79480880 10.69315260 12.75867800 -0.07395281 0.03606077 1.76460034 +H 9.34655480 12.52647840 12.35889520 -0.00966639 0.27076042 -0.22876543 +H 9.63581560 11.90677520 10.77417020 0.95141746 1.27711872 -4.19176990 +H 8.46939100 9.66740540 10.31855080 0.75195107 0.29714083 -3.14598223 +H 10.17582520 9.93582580 12.18421900 -0.56591792 -1.54854419 -0.23271943 +H 12.44445800 9.48728900 8.89267180 2.08558800 0.15160494 -0.86391227 +H 11.38011280 10.16684200 10.02802000 -0.41771319 1.46234952 1.03614808 +H 10.23639700 8.00760160 10.34277060 0.06265524 0.19563830 -0.07893954 +H 11.31312920 7.28737500 9.16885620 0.08812162 -0.33673278 -0.52750138 +H 11.95165300 7.84994720 10.68257480 0.08666920 0.34566418 -0.09227971 +N 10.57058560 9.73997940 8.14408080 0.61095961 -1.18115461 6.69244259 +O 8.24443020 9.62414560 11.21211460 -0.34917621 -1.64681434 2.58321313 +O 10.41680760 10.84637580 12.26238820 2.58911121 0.57449450 0.88260528 +O 10.98952200 9.85632100 7.08764260 3.50814928 0.89640089 -8.15317144 +O 9.42548460 9.82358740 8.45932240 -5.22744164 0.46097416 1.17547744 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=3.0 energy=-107.35724445 stress="-0.002006869366496251 -0.0007034560518285651 -0.0008523019698778018 -0.0007034560518285651 -0.0007646930519983781 -0.0005168254293877661 -0.0008523019698778018 -0.0005168254293877661 -0.0014738673622767672" free_energy=-107.35724445 pbc="T T T" +C 7.78092440 10.63981920 12.33204460 2.45514623 -2.01825174 -0.49346668 +C 8.99313400 11.47985160 12.09766920 1.13088458 -1.55049540 -0.76307461 +C 10.87920760 10.07006960 9.09918620 -0.89513619 1.38871067 -2.66188666 +C 10.63973280 11.38642940 8.29326340 4.10941206 -2.52443770 3.19352163 +H 6.92587640 11.13487200 12.07297000 -2.68266159 1.50347282 -0.76554561 +H 7.75105500 10.36394120 13.36692540 -0.16245992 -0.43785009 0.86891326 +H 8.98511200 12.34710500 12.68109620 0.00745233 1.58652627 1.34362539 +H 9.03820520 11.82379540 11.06626280 -0.06301987 0.07302346 -0.72704788 +H 7.66119280 9.51256100 10.74906540 -2.33396542 1.21755236 -7.44517840 +H 10.07944820 9.89065080 12.17290480 -0.74513406 -4.23615194 -1.18525601 +H 10.03995300 9.85195820 9.64831600 -2.42687411 -0.68329827 1.43028559 +H 11.67018880 10.14386300 9.75348060 2.22997165 0.11432483 1.24612422 +H 11.54064640 11.62306080 7.81136320 1.45222475 0.33843890 -1.20127429 +H 9.89119920 11.32454700 7.67696720 -4.42202979 -0.42633785 -3.63484570 +H 10.51263480 12.14088860 8.97498080 -0.67447175 2.10416793 1.97002547 +N 11.06484880 8.92128240 8.14870880 9.36569047 6.08358523 4.49293795 +O 7.90894440 9.39141200 11.56964500 2.19005089 -0.78157399 7.96581991 +O 10.21326700 10.75417180 12.40667600 0.19975885 4.63647939 1.17834791 +O 10.17501380 8.37685640 7.74514500 -9.22459884 -5.83857014 -4.33266808 +O 12.27445880 8.73871560 7.88250840 0.48975973 -0.54931475 -0.47935742 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=3.0 energy=-108.63307609 stress="-0.0007012898299807722 -0.000287931788550038 0.000696875759828838 -0.000287931788550038 -0.0008051574734350286 -0.000232367234153065 0.000696875759828838 -0.000232367234153065 -0.0006322494766489605" free_energy=-108.63307609 pbc="T T T" +C 7.95075180 10.69213520 12.03674440 -3.80164686 -0.43983641 -1.33357030 +C 9.21118380 11.28911040 11.88967440 3.94906449 0.90661581 -0.59918295 +C 10.79504660 10.66756160 8.29228220 1.07211475 0.92744456 1.71197129 +C 11.98009840 11.13392060 9.19108440 -2.81628436 0.61856083 0.75269459 +H 7.11604700 11.29165780 11.59608160 0.38585530 0.36559946 0.03968805 +H 7.65379640 10.53302700 13.01463900 -0.39745768 -0.02829873 2.67076973 +H 9.31579580 12.19713020 12.48630640 0.06577084 0.20250090 0.27711924 +H 9.39263180 11.59754220 10.84012220 0.00597837 -0.01979330 -0.08963078 +H 8.11748940 9.38222840 10.59852720 0.39110818 -0.03504758 -1.38533582 +H 9.97666920 9.54789400 12.09849960 -1.85306342 -5.00159551 -1.09878409 +H 11.00294140 10.92369820 7.30828300 0.47027311 0.31402790 -2.25431975 +H 9.87928840 11.14703200 8.57299740 -0.76865319 0.17148759 0.43101927 +H 11.75353920 10.83867240 10.22627180 0.21741520 -0.08651946 0.06969569 +H 12.87911800 10.73602920 8.86346340 1.97187856 -0.86113803 -0.68257142 +H 12.01325540 12.23344160 9.18943520 0.05858896 -0.04957317 -0.17878785 +N 10.62686820 9.21374780 8.36331300 -0.75031150 1.96391725 0.63302385 +O 7.86443840 9.40072020 11.51428360 -0.16221933 -1.60426678 0.41927798 +O 10.28044900 10.36817120 12.28145320 1.46060735 5.63776132 1.05584079 +O 11.40220900 8.53549160 7.76229640 2.34245380 -2.04552557 -1.82297639 +O 9.72247020 8.80344500 9.06581820 -1.84147257 -0.93632108 1.38405886 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=3.0 energy=-107.95594881 stress="-0.0005627048780363779 0.0003157016295415912 0.0005100613623933365 0.0003157016295415912 -0.000499157870373039 -9.312930800693905e-05 0.0005100613623933365 -9.312930800693905e-05 -0.0017665215265635216" free_energy=-107.95594881 pbc="T T T" +C 7.96879500 10.68548080 11.74879920 -0.43138994 2.85761796 1.77353223 +C 9.22860920 11.58585820 11.88710480 -1.56785662 -2.79014815 -1.49819645 +C 11.31833760 9.41610180 9.55364080 4.23969188 0.22496259 -6.36613440 +C 11.97060420 10.72840340 9.33745880 0.27092357 2.20246201 -0.82068599 +H 7.22085680 11.25801120 11.19974660 -0.40542458 0.11458995 -0.62002042 +H 7.53238600 10.61846280 12.76886360 0.15749852 -0.51743057 -0.17563281 +H 9.03841280 12.46210260 12.36060540 -0.94359864 2.93394350 1.79543004 +H 9.53336500 11.83640080 10.90877100 0.65530846 0.48380250 -1.92958614 +H 8.44103020 9.51144980 10.41057100 2.10217160 0.46239414 -9.01125058 +H 10.02218620 9.96876860 12.46415220 -0.07813542 -0.72483215 -0.01605117 +H 10.82041860 9.36379260 10.35742280 -3.86808054 -0.47992770 6.23938650 +H 12.05605440 8.64565180 9.41840220 0.55187434 -0.72303270 0.40553535 +H 12.61724020 10.84003080 8.44109120 -0.37640733 -0.56034317 0.14650658 +H 11.25230140 11.57565180 9.28591300 -0.03889372 -0.42060747 0.01336837 +H 12.59700580 10.97926940 10.16116160 0.70139263 0.07803663 1.09229402 +N 10.43649100 9.20458640 8.42190860 -2.78918054 -0.48800390 -1.76849774 +O 8.23925520 9.45382960 11.24099200 -1.65114772 -2.28304249 8.29729046 +O 10.21030980 10.90867900 12.54682840 2.11182741 -0.53158011 1.38052283 +O 9.21323920 9.44205740 8.55107240 -0.26243481 0.40766241 1.19135798 +O 10.83026900 8.82211900 7.32258180 1.62186145 -0.24652329 -0.12916867 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=3.0 energy=-119.67098524 stress="-0.0010520013325112678 0.0003609283786148729 -0.0004519346123266063 0.0003609283786148729 -0.0022477866442725714 -0.0006832181394916533 -0.0004519346123266063 -0.0006832181394916533 -0.0010952912164726052" free_energy=-119.67098524 pbc="T T T" +C 11.25258740 9.75739980 11.85344160 -1.52421145 -1.08830491 -0.61685637 +C 12.17400940 10.66094520 11.16160380 1.95150623 -0.87098540 0.64296245 +C 7.63152740 9.63224900 8.95135260 2.30963240 2.24287159 0.38215875 +C 8.35210840 10.98715440 8.54102160 4.96569811 -8.38516825 -4.97878602 +C 7.58504900 9.44351520 10.43363380 -0.76493620 0.83153195 -2.03497869 +H 10.27171200 10.22320420 12.03330580 -0.13581932 0.22853440 -0.05467489 +H 11.62564460 9.46496360 12.79876060 0.62519663 -0.46694364 1.29509633 +H 12.32556040 11.56239280 11.72280100 0.30161178 0.72373308 0.62164062 +H 11.77439160 10.94770220 10.24592240 -0.90475246 0.66241826 -2.28209277 +H 10.58683500 8.66658480 10.39181340 -3.20599158 1.10015517 -4.85493310 +H 13.33363720 9.25409020 10.70547260 -2.02485231 -11.74956516 -3.81237748 +H 6.71189680 9.66760180 8.49946800 -2.97488320 0.09534727 -0.88506846 +H 8.10793300 8.82905300 8.46327360 1.09937782 -1.26272376 -0.70893757 +H 9.42539480 10.85193800 8.85697600 -0.60827201 0.37381029 0.17954248 +H 7.97636000 11.71640820 9.00089200 -3.25262823 6.43947111 3.37693119 +H 8.50917040 9.39377160 10.87440360 2.57104034 -0.14486271 1.17769634 +H 7.03962840 10.22743120 10.84966020 -0.96856924 1.76389427 1.09501086 +H 7.05116420 8.59837020 10.65415940 -1.35995513 -2.61608212 0.79309300 +H 7.54112220 11.35362600 6.73477760 -0.98029852 0.19955030 -0.92342834 +H 8.84171460 10.46935980 6.54630940 1.88875136 -3.96018849 -2.06989702 +N 8.47767400 11.18215640 7.02612720 -1.95236337 4.40695374 4.59361260 +O 11.06600000 8.50584260 11.11975800 3.34778405 -0.66591808 5.06674975 +O 13.46644720 10.03218580 10.95727480 1.59693433 12.14247111 3.99753632 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=3.0 energy=-119.9784418 stress="-0.0014444927918398946 0.0014607213147520672 7.647365990075494e-05 0.0014607213147520672 -0.0011637746898771875 -0.000178261176884101 7.647365990075494e-05 -0.000178261176884101 -0.002356710521786688" free_energy=-119.9784418 pbc="T T T" +C 11.13003980 9.61057640 11.85589160 2.74296099 0.33518177 0.18821986 +C 12.33332220 10.43704460 11.26616840 -5.48698967 0.39935535 0.21086630 +C 8.68314960 10.49415700 9.04742800 -3.01948996 3.80813555 -0.70654671 +C 7.39624960 10.28318940 8.19348400 -0.70358873 -1.44438957 4.71867924 +C 9.24936420 11.91830300 8.84935620 1.35460542 -3.86450803 1.36449387 +H 10.29497060 10.21573840 11.92112260 -2.23932786 1.58402627 0.00548630 +H 11.40626260 9.36755360 12.88976860 -0.00148837 -0.59857143 0.03149224 +H 12.42787960 11.30835980 11.81854460 0.32827196 2.09106684 1.64994155 +H 11.99121480 10.79112920 10.31500220 -0.41451913 0.35102573 -1.64198382 +H 10.49306160 8.64763740 10.38150280 -4.85682084 2.32545164 -8.55357991 +H 13.27139380 8.88295620 10.94507100 0.06728043 -0.73274004 -0.27185605 +H 8.45406300 10.36117120 10.06797280 -0.50863003 -0.29854092 1.60824994 +H 9.34408780 9.80379320 8.78250680 3.26249114 -3.20965882 -1.28867754 +H 7.59682720 10.40919820 7.20889120 0.59915976 0.12966588 -3.42996481 +H 6.67873660 11.03173620 8.49089980 -0.44808265 0.72048836 0.04265414 +H 9.50316300 12.06170740 7.87709940 0.84758326 0.49752840 -3.31557585 +H 8.59283580 12.61949300 9.11372580 -2.95070386 2.99500493 1.23668874 +H 10.13964100 12.05208860 9.42564540 0.90244687 0.15891968 0.64577607 +H 6.47570580 8.83546420 9.34585280 -1.28387089 -0.55972645 5.29580303 +H 7.30374020 8.26913820 8.15460380 1.34618909 -2.13568249 -0.70376374 +N 6.71175840 8.97167540 8.46227500 0.61725540 3.18891205 -5.46999188 +O 10.89601800 8.45870180 11.10075600 4.85028006 -3.28305906 8.33114226 +O 13.44375820 9.78303260 11.23615320 4.99498759 -2.45788563 0.05244678 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=3.0 energy=-120.942121 stress="-0.0007181215947499614 0.0002003096948448494 -0.0008015372046552335 0.0002003096948448494 -0.001590103585912967 3.4532821963394864e-05 -0.0008015372046552335 3.4532821963394864e-05 -0.001291729490451943" free_energy=-120.942121 pbc="T T T" +C 10.98622940 9.70999320 11.79735840 -0.01910144 0.53158520 -4.18229147 +C 12.01665860 10.65926100 11.16798520 -1.21511413 -0.97311687 1.98021645 +C 7.96150620 10.29280660 9.47287240 -1.83413503 -0.10612117 0.28073623 +C 8.32963440 10.34804860 8.00937860 1.16502084 -0.26387569 0.59091903 +C 6.43659200 10.50295800 9.81240060 2.99751776 1.14296765 -3.22535035 +H 10.06400320 10.21041660 11.86847200 -1.68025826 0.86232028 0.30555719 +H 11.28884980 9.40042320 12.71109920 1.10738765 -1.32102109 3.07988252 +H 12.15240440 11.52600200 11.78994300 0.02528684 0.77707726 0.59537294 +H 11.68222680 10.97666840 10.23836060 -1.17768995 0.93624143 -2.30697418 +H 10.35815800 8.75685560 10.18291320 -1.74523450 1.08157220 -2.71115416 +H 13.11738020 9.17303100 10.72245080 -0.38691377 -1.94689308 -0.75257364 +H 8.23747600 9.35074600 9.88776940 0.41213163 -1.27170612 0.41238028 +H 8.50465040 11.01298320 10.02272420 0.98510003 1.21886165 0.70817310 +H 8.05375140 11.30095880 7.63090600 -0.31497723 1.27058730 -0.62505262 +H 7.76524300 9.63084640 7.46438600 -0.71138379 -0.92121036 -0.71390079 +H 6.13733840 11.43681240 9.36394340 -0.32757859 0.83080066 -0.01552847 +H 5.90789800 9.78318660 9.29482960 -1.49835503 -1.94671651 -1.03996530 +H 6.22115440 10.48061820 10.79895780 -0.59348182 -0.05950673 3.44625227 +H 10.02460120 9.25413300 7.86007660 1.45481405 -5.17126352 0.79927760 +H 10.30052940 10.70717760 8.18581040 2.88083754 3.16526104 2.42377849 +N 9.75955400 10.12642120 7.69361780 -4.62199952 2.09504846 -3.04572968 +O 10.81729200 8.53293020 10.94440780 2.11097720 -0.79733580 3.40509835 +O 13.21964360 10.04801980 11.03945500 2.98714954 0.86644380 0.59087622 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=3.0 energy=-120.41235113 stress="-0.0015656812784769353 0.00020712525428956755 -0.0010517406683656434 0.00020712525428956755 -0.0015649839271453187 0.00025389788786012976 -0.0010517406683656434 0.00025389788786012976 -0.001541810682998577" free_energy=-120.41235113 pbc="T T T" +C 11.09275300 9.75097100 11.79320900 -3.46539736 -2.17258385 -1.17564867 +C 12.02045560 10.63386880 11.14334180 0.65430947 0.07633576 2.11103407 +C 8.28445500 10.03776500 9.35060820 -1.77693211 -0.90159518 1.56291020 +C 7.94121160 10.63524120 8.05837560 2.42544698 -0.56370884 -1.10651177 +C 7.20340020 10.13339040 10.45998260 -0.10075503 0.91003833 -2.41736672 +H 10.08847120 10.16690800 11.94348460 -0.15018802 0.53514158 -0.10305822 +H 11.36843760 9.42209440 12.74601580 0.98449541 -0.71152785 1.65002796 +H 12.15437540 11.50659800 11.74618580 -0.00211112 1.11660719 0.64210250 +H 11.67030060 10.91857000 10.24075780 -1.53760830 1.28851403 -3.54891514 +H 10.39801540 8.63184440 10.32539040 -6.07472065 2.26280232 -8.85637765 +H 13.15771160 9.18609740 10.75307020 -0.37674368 -3.29489693 -1.06049689 +H 8.52055760 9.00781880 9.23995120 0.26160330 -1.51179928 -0.35779506 +H 9.14243000 10.46636780 9.72918100 2.32783535 1.33094676 0.88351442 +H 7.69864820 11.62311940 8.17922080 -0.64584420 3.00590692 0.41769822 +H 7.09408140 10.20629860 7.66822620 -2.38186927 -1.36533782 -1.13887055 +H 6.93969560 11.17243900 10.61402420 -0.15497261 0.60215746 0.19033537 +H 6.30431120 9.63443660 10.13221880 -0.63951951 -0.38318826 -0.14620287 +H 7.49455740 9.72500340 11.37067720 0.78865048 -0.91172164 1.82510999 +H 9.17444740 9.65582920 6.79579140 0.64571927 -2.79041997 -0.75692576 +H 9.81191500 10.99765940 7.29827440 1.86722692 1.02438215 0.69070810 +N 8.98237260 10.57856020 6.99925540 -2.64065668 1.56891167 0.30439962 +O 10.85963580 8.48223740 11.01025320 6.81427329 -1.23451108 9.67864903 +O 13.24453320 10.05770040 11.02221280 3.17775805 2.11954652 0.71167983 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=3.0 energy=-120.27034152 stress="-0.0012253762815610798 -2.1068120431782052e-05 -0.0012296210757440109 -2.1068120431782052e-05 -0.001670668486389138 -0.00019773973473773961 -0.0012296210757440109 -0.00019773973473773961 -0.0014245204369917619" free_energy=-120.27034152 pbc="T T T" +C 10.90702240 9.73069540 11.70949380 3.29388781 -2.46795214 -0.39064731 +C 11.95682360 10.61919540 11.10009680 1.21745495 -0.35732166 0.90472316 +C 8.47388340 10.82016080 8.25038320 0.36701398 -3.68354965 0.48509362 +C 7.76403840 9.92162300 9.32902820 0.93346012 1.36072968 -2.35293741 +C 9.42156920 10.06528120 7.30213160 -0.14312835 1.33672036 2.62384539 +H 9.98246140 10.17340880 11.74527260 -2.65243693 1.21394143 0.09838437 +H 11.26109100 9.45163220 12.71902240 -0.34809434 -0.11137401 -0.11523019 +H 12.07614220 11.53578100 11.67263620 0.12285454 0.31395305 0.41646069 +H 11.66500980 10.91966080 10.13664280 -0.64348870 0.50405402 -1.91262347 +H 10.47240260 8.58255760 10.21154060 -4.94263684 1.48642802 -8.62385547 +H 13.14067100 9.19108760 10.75128360 -1.26789799 -8.26955355 -2.62309819 +H 7.75793340 11.30543420 7.71108320 -2.36628544 1.46810312 -1.79152441 +H 8.98537380 11.53832580 8.75660000 1.85711181 2.43030586 1.66239451 +H 8.50974060 9.41336940 9.82676620 2.05644315 -1.23563262 1.59936976 +H 7.29584660 9.15303160 8.78563120 -1.30790908 -1.28188969 -0.78675287 +H 10.21667720 9.58994340 7.84340560 0.69618755 -0.51851370 0.55689523 +H 8.92502420 9.35633360 6.76176460 -1.52770152 -2.21524307 -1.63796819 +H 9.87842000 10.72965560 6.63923420 0.85543751 1.33546420 -1.35233695 +H 6.13981780 10.89956560 9.75740160 -2.46857152 1.12318383 -1.15499797 +H 7.33352480 11.28555160 10.69275940 1.12629106 1.96664862 1.35645042 +N 6.89875260 10.54849040 10.23806440 -0.06647002 -2.07622550 0.80761370 +O 10.88476020 8.46345980 10.94189720 4.73697484 -0.73331193 9.29897541 +O 13.27056460 10.00085620 11.00768480 0.47150341 8.41103531 2.93176618 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=3.0 energy=-120.05315878 stress="-0.0004822993232881907 0.00016298978939638262 -0.0007790769717865054 0.00016298978939638262 -0.0019359235615679258 -0.000262377864301938 -0.0007790769717865054 -0.000262377864301938 -0.0018185844944767278" free_energy=-120.05315878 pbc="T T T" +C 10.93340180 9.74663500 11.88236380 7.90014593 -3.65037006 -2.67024671 +C 12.05887140 10.60200980 11.20102660 -0.67363262 -1.56647096 1.48634532 +C 7.60308760 9.82273540 8.53465280 -2.32780946 -1.90206455 2.08326775 +C 8.62300500 10.77193780 8.80943400 2.79414297 2.76434132 -1.27856723 +C 6.22501560 10.19310100 9.16262380 1.48576639 -2.71959770 -1.12225811 +H 10.10270800 10.19291420 11.96997300 -6.62902663 3.52142053 0.55218570 +H 11.33766840 9.43018800 12.79440540 0.40246782 -0.35457453 1.96954242 +H 12.16334020 11.48767700 11.78858860 0.64739200 0.88580351 0.70113320 +H 11.69248620 10.90864860 10.27588300 -0.65205731 0.62606810 -2.27711124 +H 10.30619240 8.63589280 10.39667360 -0.75444157 0.05467774 -1.08913433 +H 13.16670900 9.13363540 10.77887120 -1.86934905 -9.75299616 -3.76406647 +H 7.46187760 9.72193020 7.53094140 -0.41425521 -0.29248769 -3.35559016 +H 7.90798840 8.81425940 8.87093480 -0.07936169 -0.04829607 0.16776709 +H 8.84021420 10.84859940 9.82587500 0.36258457 -0.03679642 2.33732609 +H 8.32417720 11.80077900 8.56586760 -0.33929796 0.15206459 -0.18352274 +H 6.32840880 10.22796320 10.19054720 0.18060043 0.27899865 2.56987854 +H 5.87535660 11.09400080 8.81760180 -0.91409155 2.47180207 -1.00775261 +H 5.48784460 9.41656060 8.96817400 -0.24784817 -0.22791491 -0.25707487 +H 9.86535880 10.76033080 7.18891320 -0.25770122 0.46101528 -2.81720721 +H 10.27146940 9.76075160 8.27359240 1.83540402 -4.50496957 0.66374832 +N 9.96389120 10.63489520 8.14161280 -2.05944827 3.58757927 2.19366736 +O 10.86238240 8.47930120 11.15015200 0.11462223 0.18061319 1.00013417 +O 13.29925560 9.91061940 11.07660460 1.49519435 10.07215435 4.09753573 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=3.0 energy=-120.78653624 stress="-0.0005267362905212105 0.0001263338744132547 0.0003165113592450194 0.0001263338744132547 -0.0016565454179919088 9.287999092490565e-05 0.0003165113592450194 9.287999092490565e-05 -0.0011867531552486378" free_energy=-120.78653624 pbc="T T T" +C 11.43682160 9.78677500 12.14095860 4.73327850 -3.11161443 -2.18567653 +C 12.78604960 10.53658900 11.77642220 -2.19284585 -0.34468541 2.04722337 +C 7.13267700 10.66242920 8.11764420 -1.42563758 -9.25548798 3.94575979 +C 8.42831780 9.97048040 8.77261300 -1.92361884 -0.02315792 -4.01690680 +C 6.28707100 9.69901640 7.21859320 1.21072605 1.68862818 2.23814850 +H 10.72727080 10.37649760 12.53646920 -2.79205043 2.47128080 1.47523641 +H 11.73239160 8.97829000 12.83235920 -0.26216188 0.13864732 0.27706556 +H 13.15705920 10.95811780 12.69401960 0.67553955 0.22573082 0.79601336 +H 12.49560980 11.35619500 11.19294840 -0.45472771 1.75153804 -1.53167312 +H 10.47793940 9.67014800 10.46467620 -1.57034919 1.53797865 -1.44122768 +H 13.25566760 9.20154340 10.59521900 -1.39256950 -1.89528766 -1.99689123 +H 6.51900040 10.85164360 8.95097840 -1.07682813 0.77978566 1.44962668 +H 7.35866540 11.45728520 7.69887500 2.26740525 7.72148771 -4.29073771 +H 9.01324160 9.62251280 7.89604720 0.43161411 0.25224498 0.27598523 +H 8.12647240 9.06452700 9.20102840 -0.69873839 -1.60043847 1.13978412 +H 6.85766960 9.44294120 6.41492240 1.67820115 -0.86027945 -2.77591686 +H 6.03534100 8.79891880 7.70604400 -0.42248096 -1.24755366 0.99907955 +H 5.41289320 10.16537040 6.87933820 -1.57191107 0.86056842 -0.55293394 +H 8.60339840 11.08826660 10.37495260 -1.19891212 0.82218832 1.72160951 +H 9.54195260 11.55013300 9.15388260 0.27372599 0.38470213 0.07050131 +N 9.16504640 10.74905580 9.65071880 2.39954492 0.52631584 -0.25723464 +O 11.03590320 9.09019040 10.95332800 1.08031403 -1.47933470 1.32528735 +O 13.72707040 9.74606600 11.17647540 2.23248211 0.65674284 1.28787778 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=3.0 energy=-120.95466829 stress="-0.001338770040801734 -3.7023895636662634e-05 -0.0006358954167557904 -3.7023895636662634e-05 -0.0013768715891625623 0.00019129618171994238 -0.0006358954167557904 0.00019129618171994238 -0.0009450595086351669" free_energy=-120.95466829 pbc="T T T" +C 10.96370260 9.61856180 11.69794320 -0.05422512 2.20061679 0.50320777 +C 11.95661740 10.58994220 11.13988800 1.58230527 -1.43570312 -0.49394648 +C 8.62940820 9.85128240 8.65984400 2.81002675 -1.70970780 -1.85256233 +C 7.63093420 10.86289180 8.85131420 -0.32406894 0.99792002 2.63212635 +C 8.87227240 9.36390480 7.18929000 -0.69793434 3.59681925 1.84312528 +H 10.02924400 10.16610560 11.77701480 -0.92093189 0.18153761 -0.04980469 +H 11.25453300 9.45258760 12.71230340 0.30865346 -0.89269274 1.01229512 +H 12.09328740 11.47708880 11.68530540 -0.01616264 1.31956808 1.40794210 +H 11.67721900 10.92167140 10.17476140 -0.67115584 0.35484360 -1.72309217 +H 10.41004500 8.59183520 10.22978260 -3.22444920 0.93208719 -5.19480783 +H 13.12886900 9.12350580 10.74506220 -0.20508107 -2.19578520 -0.74975192 +H 9.60448860 10.15911140 9.02484340 0.54947623 0.59061585 0.26554115 +H 8.43416680 8.98460500 9.22200300 -0.72187235 -1.56632871 1.13796753 +H 6.71150660 10.53119580 8.49389900 -2.16138307 -0.72101815 -0.55189300 +H 7.84936700 11.69474080 8.28651660 0.64644641 2.32401156 -1.61823651 +H 7.97527120 9.05983120 6.79182900 -2.48550197 -0.89513391 -1.18904862 +H 9.21585400 10.19991480 6.59100560 0.22536240 0.42901656 -0.36140957 +H 9.53774740 8.60741600 7.09066900 2.36433072 -2.55581035 0.00742622 +H 8.25273040 11.73323900 10.60551100 3.14316952 1.37824736 1.29714561 +H 7.16930500 10.57490980 10.81405400 -0.14401168 -0.37046419 0.63634318 +N 7.45396720 11.35847880 10.24922780 -3.20378889 -1.48318906 -2.27424331 +O 10.86764740 8.46089900 10.97287560 3.20905788 -2.59373665 4.48090832 +O 13.27970060 9.99937500 11.03455140 -0.00826161 2.11428601 0.83476781 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=3.0 energy=-120.16075266 stress="-0.0007748735837751154 0.0005697416115984809 -0.0005043904645147597 0.0005697416115984809 -0.0008952577084065762 0.00011195439857962508 -0.0005043904645147597 0.00011195439857962508 -0.0021776102988307943" free_energy=-120.16075266 pbc="T T T" +C 11.20984060 9.58369700 11.90413540 -0.57335564 1.55813563 -9.90538278 +C 12.28391560 10.50728760 11.26011760 0.01619017 -4.06722708 -1.13618997 +C 8.41254820 10.50965240 9.25001000 2.78669990 0.58058780 0.74018800 +C 7.55481680 10.33213120 8.10877600 -2.82927417 -0.79092831 -1.05795017 +C 9.29765340 11.78215820 9.19385660 -0.14342197 -2.70456608 0.41131256 +H 10.29867340 10.08958800 11.83600100 -1.97823689 1.05505072 0.19869328 +H 11.40639140 9.34618580 12.78098900 2.05320408 -2.42956207 8.18982412 +H 12.38191460 11.37638080 11.80781300 0.59112460 2.11276423 1.35952979 +H 12.01060120 10.74592280 10.21252860 -0.16075054 0.08798793 0.17028229 +H 10.69130200 8.51224580 10.34188520 -3.41236525 1.75709293 -6.71562482 +H 13.39487420 8.93717900 10.99326760 -1.46869496 -6.39051489 -2.04162366 +H 7.85780300 10.51022020 10.14040900 -1.12170837 0.15872223 1.66755881 +H 9.07391260 9.65036840 9.35831120 0.33092258 -0.53643516 -0.04941955 +H 8.08856720 10.27819000 7.21001600 1.28569604 -0.06763515 -1.68921712 +H 6.90555700 11.20799180 7.95943840 -0.20351854 0.10917878 0.14062983 +H 9.98204400 11.75527340 8.38643140 0.90317185 -0.07711655 -1.11400924 +H 8.68339220 12.58500200 9.08717180 -1.92198419 2.77627574 -0.49702661 +H 9.83748740 11.93522000 10.09570260 0.71748776 0.00483352 1.09859282 +H 6.06165860 9.18630600 8.86546220 -1.35552557 -0.09205246 1.58164643 +H 7.16584240 8.31033840 8.15283380 1.65777794 -2.53643832 0.19647381 +N 6.66225400 9.12806780 8.09391500 -0.11829742 3.19358771 -1.42950466 +O 11.06860600 8.34662900 11.10446900 3.84600911 -1.16750219 7.67144866 +O 13.53757820 9.76349900 11.24752380 1.09884949 7.46576103 2.20976818 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2,4-trimethylbenzene perturbation=3.0 energy=-202.2682015 stress="-0.0007571693683772919 -9.759456477521459e-05 -0.0006279223195116043 -9.759456477521459e-05 -0.00155493293164898 2.1269633795420317e-05 -0.0006279223195116043 2.1269633795420317e-05 -0.002217360541827225" free_energy=-202.2682015 pbc="T T T" +C 10.59735440 10.97529580 13.15089560 1.53740946 -1.77383068 1.92767696 +C 10.63201040 9.44934080 12.96930480 -1.35338913 0.51014306 0.88709916 +C 8.31425060 11.04329000 12.77965480 1.81339054 -0.35820161 1.27010082 +C 8.32275080 9.61538600 12.57401120 -0.96319845 -3.01386127 -1.04924023 +C 9.57369480 9.98509500 7.27713300 -0.59381559 0.36511776 -0.97998470 +C 9.60814380 10.67784440 8.48517260 -1.88118311 1.58391206 0.56574321 +C 11.77072240 8.86855140 7.77981220 -2.97352305 2.05860948 -0.00584651 +C 10.62514220 9.12220340 6.96246460 0.29627522 0.36233598 1.01208767 +C 10.66228160 10.52026080 9.29288780 3.81043066 -2.30578423 0.43778937 +C 11.74963280 9.59929640 8.94126340 -1.09626997 1.63614206 1.46498268 +C 8.39444300 10.26487640 6.31184700 1.53046719 -8.80935299 3.91719417 +C 8.50565440 11.63677540 9.00156240 -0.22838999 -3.14768788 -5.61914306 +C 12.84724720 7.99181140 7.41071360 -2.34311311 -1.12113989 -1.57258532 +H 11.56624700 11.35620760 12.85278040 0.38404888 0.55102556 -0.50639339 +H 10.54867160 11.15545500 14.25037940 -0.26063213 0.15434399 -0.00057597 +H 8.12562600 11.22995940 13.80782360 -0.51843041 0.49150544 1.58077559 +H 7.63183380 11.51678660 12.18584400 -2.07491872 1.46351774 -1.73212161 +H 10.84639740 9.21596820 11.95961840 0.32858469 -0.36852833 -1.65801263 +H 11.36373520 8.93831640 13.59417020 0.07267515 0.01394215 0.40316673 +H 7.39427340 9.09411460 12.86969960 -0.21822242 0.42878466 0.05304058 +H 8.46475180 9.33835100 11.52035060 -0.07637576 0.33189157 -0.61348235 +H 10.57288560 8.60986140 6.05378000 -0.13736404 -0.91169161 -1.75172399 +H 10.74303040 11.02650420 10.23884500 -0.04503203 0.31478785 0.40603971 +H 12.56094780 9.51309240 9.65588320 0.31818164 -0.04532449 0.24095110 +H 8.54426180 9.65329080 5.47307220 0.24617601 -0.71786516 -1.76520317 +H 7.48487680 9.83271540 6.77333900 -0.06123522 0.37209312 0.02813502 +H 8.27272800 11.16364380 6.10061420 -1.06151261 8.34403518 -1.91977055 +H 8.29174880 12.35215340 8.22146220 -0.03681291 0.81473408 -0.31827606 +H 7.59867720 11.06622340 9.04422800 -0.96667774 -0.51170281 0.39029941 +H 8.70678660 12.06380620 9.85956800 1.26234042 2.20622979 4.50813530 +H 12.50915820 7.27566280 6.66899660 -0.02040094 -0.33452943 -0.48964133 +H 13.64588000 8.49358020 7.04117780 2.78981103 1.73110146 -1.36516317 +H 13.14657200 7.45424400 8.21561440 1.20534570 -1.87397680 2.77925671 +O 9.31101920 8.91648400 13.28179400 1.50154823 -0.11379167 1.06643711 +O 9.58151380 11.56995300 12.47048700 -0.18618748 1.67301585 -1.59174727 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2,4-trimethylbenzene perturbation=3.0 energy=-201.27803641 stress="-0.0021782182655102193 -0.00040042749449162356 0.00010281773423815524 -0.00040042749449162356 -0.002714521172970545 -0.0004630698578222569 0.00010281773423815524 -0.0004630698578222569 -0.0015393337588264977" free_energy=-201.27803641 pbc="T T T" +C 10.64767780 11.08140120 12.30522480 -2.32319489 3.75991506 -0.17777840 +C 10.65816140 9.70166480 12.22243860 -0.41840958 -4.51563950 2.11523057 +C 8.30657420 11.10802820 12.11286000 -0.31488775 0.69432434 -1.28469783 +C 8.32987820 9.67815240 12.01084200 -1.14836437 -2.98223234 -0.71891236 +C 10.66354060 10.71503020 8.33896500 -2.91815646 1.52475879 -0.97053687 +C 9.25688920 10.40299160 8.01508560 5.56965119 -4.75912016 1.96789535 +C 11.27222220 8.45175680 8.76065260 -1.97087548 -7.77540116 0.67273192 +C 11.56657060 9.69947620 8.67424080 -0.00161829 4.92865626 -0.62457645 +C 9.06724300 8.92543540 8.13931160 -1.95020574 3.88868615 -1.01585138 +C 9.92370480 7.95224580 8.47580640 4.24926108 5.99060662 0.33455019 +C 11.08969760 12.19574940 8.32801560 -5.51565567 -3.19222125 -2.46500977 +C 8.24229100 11.33756940 7.67415200 1.39865095 0.21220548 -1.70829737 +C 12.27326320 7.38491760 9.24668240 -2.18510407 2.65809448 0.69490258 +H 11.45858460 11.55087940 11.86168340 1.92097899 0.86853798 -1.27305704 +H 10.63238400 11.44571280 13.29733200 -0.16789430 0.42163643 1.80147513 +H 8.18222960 11.41646520 13.08171660 -0.61436199 0.75193192 3.25899488 +H 7.52621700 11.54824620 11.54315140 -1.23107080 0.39388931 -0.80989310 +H 10.79382380 9.35380860 11.26017920 0.28007924 -0.76556037 -2.66773869 +H 11.46907700 9.22139180 12.81784580 -0.30760368 0.30160856 0.04399206 +H 7.44079740 9.18833180 12.44703080 -0.17237458 0.25679120 -0.04621776 +H 8.39232460 9.32507660 10.96302380 -0.13703800 0.27389005 -0.28790340 +H 12.53878280 10.03745320 8.88324920 1.65586337 0.39186918 0.38979345 +H 8.06811780 8.68991660 7.90753660 -1.64471995 -0.78780538 -0.32093059 +H 9.67041700 7.01063380 8.53386220 -1.23178671 -5.04421385 0.33948078 +H 12.01252540 12.30615060 8.54264100 6.75536306 0.84627673 1.52890446 +H 10.86385180 12.63030280 7.36836760 0.02458231 0.29669001 -0.84856405 +H 10.48886240 12.70924300 8.99324800 -1.37827486 1.29957235 1.85445497 +H 8.15873420 12.03826940 8.40783640 -0.51122452 2.32140143 2.49109346 +H 8.54953700 11.90232020 6.80459240 0.01510092 0.37895776 -0.79291336 +H 7.33242300 10.89934840 7.49831460 -2.54101517 -1.19410290 -0.52835767 +H 13.21668860 7.64475180 8.96380660 3.06786109 0.80477531 -0.82398526 +H 12.26179340 7.31262240 10.31575000 -0.08681043 -0.03197364 1.05656298 +H 12.06812420 6.46133160 8.86682620 -0.77535754 -2.79518002 -1.19232581 +O 9.39692420 9.10560900 12.70242820 1.83212728 0.05177801 0.87350044 +O 9.46288920 11.67268260 11.63484260 2.77648534 0.52659718 -0.86601607 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2,4-trimethylbenzene perturbation=3.0 energy=-201.42301572 stress="-0.0017286610689756982 -0.00045817989132400155 -0.000482234043344243 -0.00045817989132400155 -0.0008376015057128464 -0.00023363130203029364 -0.000482234043344243 -0.00023363130203029364 -0.0018664359479336626" free_energy=-201.42301572 pbc="T T T" +C 10.53825420 10.95861720 12.89622720 -2.47476518 -2.10428175 0.44609220 +C 10.50802440 9.47877100 12.65770700 -1.49436724 -0.10660545 1.13856879 +C 8.17809340 10.99615840 12.48913040 2.07187870 -1.67719858 -0.40483596 +C 8.15470320 9.46984340 12.23861800 6.09596857 3.76626943 -1.87512413 +C 9.66463260 10.34495080 7.72602580 -1.67554310 -0.82473040 -1.53511483 +C 10.45607600 10.97959300 8.62606720 3.74578991 1.13578682 3.29488403 +C 11.02150120 8.33064780 7.89438460 -1.14680365 2.42961307 0.18497018 +C 9.89251380 9.01162420 7.32142560 6.33879884 3.84798393 6.59166910 +C 11.64384000 10.33190500 9.23689340 -6.40243918 -5.36962617 -7.20492823 +C 11.88782140 8.95058900 8.82828620 -5.56009914 5.37887832 -2.01945202 +C 8.47272740 11.08100540 7.13177160 0.18330538 -1.36896455 1.41386174 +C 10.22170880 12.42850800 9.10218920 1.87892947 -1.82684647 -1.92931903 +C 11.26864120 7.00160700 7.45925900 3.30618537 -2.65061077 0.47147141 +H 11.41090300 11.38443600 12.58360940 2.69750827 1.30009163 -1.00132435 +H 10.39178560 11.12349580 13.92923900 0.04913221 0.36740234 1.94907808 +H 7.95976000 11.16724880 13.50106060 -0.48077747 0.37028329 2.00654611 +H 7.46823060 11.47904480 11.89130780 -1.06127041 1.09102504 -1.24161381 +H 10.71893520 9.25679740 11.66858760 0.47822443 -0.37611304 -2.60787638 +H 11.21787160 8.95553280 13.24358100 0.89816950 -0.65366198 1.03279510 +H 7.32596220 9.06079960 12.50729780 -5.49960511 -2.73636649 1.84960178 +H 8.35910860 9.31298800 11.17539000 -0.18234685 -0.12951005 -0.57670412 +H 9.32625800 8.59379560 6.69583000 -4.58041115 -3.53559225 -5.10924839 +H 12.21032900 10.75823800 9.86672820 4.16088463 3.44623084 4.74942371 +H 12.63802080 8.47853020 9.21181780 4.67382884 -3.12749285 2.28367951 +H 7.98601100 10.49107660 6.38385360 -0.46860965 -0.55148865 -0.66255952 +H 7.74034800 11.33552760 7.90005460 -0.26920500 -0.01576947 0.28066307 +H 8.76099820 11.98634460 6.70693100 0.65857890 1.91620636 -0.97724299 +H 10.30332680 13.10173280 8.27284520 0.01089446 0.70328985 -0.85393409 +H 9.29645680 12.53380860 9.50723780 -3.09712112 0.37069205 1.34321625 +H 10.93199840 12.74068180 9.82757920 0.87686232 0.13640146 0.85083366 +H 10.47278900 6.47968800 7.07152860 -2.46142169 -1.02966244 -1.11127085 +H 12.05941200 6.89274760 6.68296600 -0.05612417 0.35866636 0.07578869 +H 11.64467800 6.30365400 8.25816520 -0.10608631 0.58230468 -0.14065475 +O 9.21555600 8.87536960 12.97152620 0.65511536 -0.04993398 0.70594897 +O 9.49148880 11.56014920 12.21076700 -1.76305875 0.93332985 -1.41788892 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2,4-trimethylbenzene perturbation=3.0 energy=-201.73658555 stress="-0.0017511663156082426 -0.0009668697881925804 0.0003282747439775898 -0.0009668697881925804 -0.0007645891683204869 0.00011572383318601975 0.0003282747439775898 0.00011572383318601975 -0.0019524010770036572" free_energy=-201.73658555 pbc="T T T" +C 10.51720980 11.14706160 12.32960220 -2.42853192 -2.44378497 -0.32763643 +C 10.57181080 9.61105900 12.28880760 0.55707876 2.23257200 2.19865967 +C 8.15838520 11.11312240 12.03400120 2.59089498 -2.01081970 0.56192574 +C 8.23659720 9.61169200 12.01734880 2.77526100 -0.03413646 -1.30188837 +C 10.53344040 10.74207940 8.39305640 -5.44441272 2.49715249 -1.38866986 +C 9.16667960 10.14959620 8.06515780 6.12727780 -4.12332659 1.36568873 +C 11.63759640 8.64595440 8.70949700 0.30721015 1.28650291 0.57731321 +C 11.66265440 10.09672020 8.67698660 -4.73182230 -6.47687467 -0.98751929 +C 9.25193240 8.69407960 8.09959820 4.10428765 4.86644485 0.96478899 +C 10.45367860 8.00169500 8.41302000 -0.88752904 1.12681574 -0.23443049 +C 10.48006320 12.24839640 8.39842600 0.58066619 0.65409170 0.10316046 +C 7.99443900 10.88240560 7.73030600 -0.57070759 -1.53069094 3.15715825 +C 12.85952740 7.89341820 9.17450540 0.14519680 1.86791545 -5.52690971 +H 11.36230620 11.52229500 11.92628980 2.90879897 1.60190664 -1.79378789 +H 10.46725520 11.46442620 13.32115480 -0.26002668 0.66411190 2.31841364 +H 8.01730860 11.39839720 13.02920520 -0.64993492 0.83329332 2.17008536 +H 7.41566720 11.47447820 11.42250040 -1.95425282 0.99022485 -1.66098659 +H 10.73918100 9.29554840 11.33433440 0.70406153 -1.00363277 -3.27146336 +H 11.35166840 9.23613560 12.94795780 0.53654940 -0.05253612 0.20484844 +H 7.40148200 9.17474160 12.41516780 -2.31533853 -1.31044945 1.40184119 +H 8.34703460 9.23679460 10.98209220 0.02738857 0.12651956 -0.12606782 +H 12.46667220 10.57215460 8.86072780 5.91937103 3.44549063 1.39571510 +H 8.43377900 8.20094500 7.88748380 -4.33602951 -2.89657484 -1.12321188 +H 10.40458000 6.93764040 8.40727500 0.07278528 -1.02982612 0.08476218 +H 11.48181360 12.66623660 8.53407860 0.29063223 0.13376132 0.04259420 +H 10.08797060 12.72803000 7.48586300 -0.04544084 -0.34118670 -0.15526691 +H 9.87834940 12.67254100 9.21845180 -0.11115516 -0.30357680 0.14128508 +H 7.71414720 11.49619240 8.55177740 -0.43457873 1.04736534 1.02879554 +H 8.09686980 11.45734520 6.93643620 0.50081243 2.96306945 -4.05589016 +H 7.20721240 10.20661440 7.59123280 -1.57332560 -1.14657765 -0.45898407 +H 13.75433720 8.45163840 8.82019360 -0.10751447 -0.10318100 0.46172648 +H 12.89981060 7.73065380 10.14543940 0.17144405 -0.75505547 4.89020734 +H 12.90605080 6.97976240 8.62306040 0.05146644 -1.20827861 -0.25038093 +O 9.40362160 9.09995320 12.77248460 -3.24182670 -0.51906433 0.62626657 +O 9.39277000 11.63446600 11.60289680 0.72124426 0.95233505 -1.03214244 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2,4-trimethylbenzene perturbation=3.0 energy=-201.95670387 stress="-0.0023667753484672496 0.0003266043476147571 -0.00019872534392682608 0.0003266043476147571 -0.001066790881735977 0.00037742856945325866 -0.00019872534392682608 0.00037742856945325866 -0.002076551072339802" free_energy=-201.95670387 pbc="T T T" +C 10.67051940 11.22002660 12.46643980 -3.34517864 -2.86494033 2.14101302 +C 10.64687040 9.72444400 12.42349680 0.16307324 1.30479581 -0.31738094 +C 8.30831560 11.16030540 12.09248420 1.96279974 1.59173302 1.33447029 +C 8.32884580 9.72476300 12.02273320 0.54352442 -2.29970797 2.09366743 +C 11.41810920 9.94935180 8.62973580 -1.62273859 -0.46115620 -0.80164621 +C 10.56086700 10.88883180 8.04524340 0.21333511 1.64998387 -0.46510405 +C 9.63668320 8.30500220 8.48456740 -6.03209777 -0.78798986 -1.80509930 +C 10.85648500 8.64481220 8.81373900 3.86315139 2.42617323 0.64100682 +C 9.26789380 10.55247560 7.66453640 -0.45185083 -2.89947785 0.77799229 +C 8.72795140 9.25315000 7.86257600 4.45537993 1.19703134 1.28021084 +C 12.80791060 10.30805020 8.98857640 -4.86175904 -1.51082293 5.66007924 +C 10.97706700 12.36106980 7.78614280 3.40664395 -3.79136861 2.00178652 +C 9.04842860 6.93171080 8.75855160 0.01803682 2.05961408 0.73330124 +H 11.50436720 11.60039780 12.10885560 4.37208873 1.95837954 -1.79198672 +H 10.50314640 11.50524420 13.47513740 0.22219107 0.57077717 1.84035077 +H 8.08724960 11.50232800 13.11927940 -0.02835718 0.02104510 0.17397565 +H 7.58087600 11.58187660 11.45013100 -0.73942149 0.72491135 -1.08974617 +H 10.84910380 9.39026080 11.46779420 0.85157409 -0.60712741 -2.84836859 +H 11.34050300 9.30286160 13.04381880 2.40632830 -1.06125944 1.95666475 +H 7.40939740 9.24228640 12.40169580 0.18613163 0.15831090 0.24271435 +H 8.46959860 9.36144840 11.05792540 0.28304541 -0.55186245 -2.37851810 +H 11.49501700 7.92837620 9.25877680 0.82126935 -1.01585584 0.58873694 +H 8.63574480 11.24945300 7.22169240 -1.03295974 1.58924523 -0.86046840 +H 7.76268220 9.00890680 7.58428240 -2.01508054 -0.59896082 -0.56522380 +H 13.22732420 9.50009040 9.50891560 1.01060288 -1.49451996 0.76044641 +H 13.34967840 10.55317280 8.25802620 4.46899766 2.13737423 -6.12252886 +H 12.77454940 11.10215540 9.72189920 0.12611930 0.77087745 0.31413940 +H 11.21408880 12.80130880 8.74081560 -0.01051730 0.55875701 0.72837696 +H 11.94562620 12.35209500 7.25730620 -0.11502639 0.17763134 -0.23173646 +H 10.30410240 12.90921260 7.29332640 -2.87358334 2.10298859 -2.04060404 +H 9.77961140 6.21577180 8.74959900 2.24668191 -2.12495112 -0.03948623 +H 8.59905880 6.86368200 9.73463000 -0.35816044 0.19869668 0.88245550 +H 8.30998440 6.61601800 8.08512240 -1.28720068 -0.19642718 -1.40180363 +O 9.47170820 9.16951520 12.80585580 -3.84886329 -0.35401567 0.92344859 +O 9.63296540 11.69709440 11.73306320 -2.99817968 1.42211771 -2.31513547 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2,4-trimethylbenzene perturbation=3.0 energy=-202.40902721 stress="-0.0010867504227658744 -0.00013301826230218328 -0.00027918378298183693 -0.00013301826230218328 -0.0020699614742499682 -0.00020871816231660245 -0.00027918378298183693 -0.00020871816231660245 -0.0017268908084668514" free_energy=-202.40902721 pbc="T T T" +C 10.56531680 11.03689640 12.95841580 0.63256020 -0.64763300 0.66982699 +C 10.59445740 9.59313700 12.67367420 1.28119683 -0.04831891 -1.61743612 +C 8.24962080 11.00712020 12.54416120 1.20254880 2.50046436 -0.53777600 +C 8.28904600 9.59503500 12.26326200 3.11126962 -0.64839032 -0.69645838 +C 11.08061140 9.08171520 7.69097260 -0.29425403 -3.72042082 -2.59570241 +C 11.52036140 9.92953400 8.61997740 0.92119854 3.02210494 2.87279511 +C 8.87801680 10.11311800 7.83635160 -1.50975632 -3.67888086 -3.88076780 +C 9.75483440 9.08673840 7.22778880 0.55246334 4.15545706 3.84084868 +C 10.67916220 10.88648080 9.14524760 -1.47987474 0.65337793 -0.03123422 +C 9.34858440 10.97136440 8.74993280 0.88683747 0.05763557 0.33439682 +C 12.08279340 8.00523580 7.18644760 -2.17194568 4.54193889 -4.30271577 +C 12.88605280 9.96512160 9.17545520 0.16935633 -0.14314764 -1.05195041 +C 7.37742320 10.10146140 7.35647460 3.40373431 -2.44119895 -0.37652538 +H 11.45136640 11.50470880 12.64624280 1.78048587 0.77612761 -0.48954637 +H 10.45303820 11.20691240 14.00484480 0.00407786 0.06000394 1.69487801 +H 8.01422720 11.21986100 13.55689000 -0.34135864 0.08682387 1.59857228 +H 7.51850680 11.55794720 11.94927840 -0.05335211 0.07843573 -0.40815813 +H 10.81247280 9.39364400 11.60997580 0.32795018 0.28646311 -0.37486643 +H 11.32163620 9.07844660 13.23956640 1.39007096 -0.59513960 0.91973969 +H 7.41470400 9.13094500 12.53794200 -2.16540415 -1.49234241 1.01359916 +H 8.44557220 9.42228380 11.20120000 0.12811514 -0.11733544 -0.66240524 +H 9.44243700 8.42096760 6.52384420 -1.09382852 -1.86006736 -2.01700478 +H 10.93475660 11.61495720 9.88336980 0.83545204 0.32592500 0.62936762 +H 8.65289220 11.66963080 9.12784940 -0.53545774 1.12620521 0.80548530 +H 11.59238800 7.49887920 6.35295540 -0.01010535 -0.50723856 -0.05943380 +H 12.93745980 8.54086920 6.70702400 -0.10664574 -0.32731398 0.38341087 +H 12.39997100 7.37648800 7.87182200 1.59220911 -3.18867251 3.59397842 +H 13.19698300 9.06340800 9.58161440 0.46356170 -2.42993243 0.94289937 +H 13.64225960 10.14924740 8.45382060 0.88632291 0.32978807 -1.35001634 +H 13.09878260 10.65622180 9.93411140 -0.34006280 1.51142343 1.29560446 +H 7.32321820 9.91755700 6.28656100 0.06353560 0.24961680 -0.47936046 +H 6.88645820 9.24562120 7.78146920 -0.51444354 -0.58873113 0.62102134 +H 6.90371380 10.95786380 7.61147180 -1.73080942 2.92923062 0.82449144 +O 9.42793420 8.99092220 12.97797280 -3.89602224 -1.34663926 0.76406576 +O 9.56598460 11.65341120 12.29510580 -3.38962582 1.09038104 -1.87362329 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=3.0 energy=-128.24985025 stress="-0.002276892811092504 -0.00016561781426289055 -0.0002687235691811688 -0.00016561781426289055 -0.0010264396063767603 -0.0005494596654146859 -0.0002687235691811688 -0.0005494596654146859 -0.0019215726968121291" free_energy=-128.24985025 pbc="T T T" +C 10.65084540 11.23672360 8.25233680 2.41671677 -1.99033567 0.39723301 +C 10.74535300 9.74814540 7.80071660 -1.64056420 1.88826520 2.65592113 +C 8.34547400 11.08055920 8.58541040 4.91547588 -3.13853514 -0.48773596 +C 8.50397780 9.55469960 8.18500640 -3.31998825 2.12373754 0.71281839 +C 11.12102560 8.63386140 13.06311860 -5.24559388 7.80004222 -0.59176248 +C 10.46277820 9.00152960 11.72141400 -0.66940234 2.14640380 3.56699317 +H 11.44597840 11.77698320 7.74047340 0.22047114 0.44071878 -0.32766253 +H 10.89988720 11.28263940 9.32989880 -0.08597660 -0.05350905 0.30746367 +H 8.49625920 11.10942060 9.62004400 0.12301370 0.31168771 2.20753501 +H 7.48628360 11.51483520 8.31617160 -3.43333113 1.64381064 -1.38531933 +H 10.65941120 9.68456020 6.78124380 -0.39622491 -0.21838360 -3.09957342 +H 11.62519180 9.31278960 8.11525560 2.33891723 -0.98396209 0.74988918 +H 7.69215140 9.02346120 8.70813660 0.22915422 -0.30152966 0.21665874 +H 8.23388560 9.52893220 7.15549280 -0.10927502 -0.29881313 -1.71164300 +H 11.81282120 8.00790520 12.97440140 6.27951971 -5.38109516 -0.71801518 +H 10.35689620 8.30470300 13.67700220 -1.59149565 -0.98831534 1.65856082 +H 10.08571020 8.17517100 11.27683580 -1.76436736 -2.78904588 -1.50602667 +H 11.17986620 9.36541760 11.09215600 2.29388825 1.31205170 -2.04480149 +H 12.27323860 10.20132120 13.29344420 5.06683474 1.95707619 -2.80851979 +H 9.64234560 10.53722400 12.42351620 5.71765618 12.94211823 13.13782104 +O 9.70818300 9.00826320 8.44928940 1.62884505 -0.97193645 0.55292580 +O 9.46242060 11.78627100 7.96379420 -2.86191777 1.52522971 -0.76699036 +O 11.54336500 9.91353500 13.70125780 -4.96479570 -3.00843101 2.56187284 +O 9.41731860 10.00586780 11.88897700 -5.14756005 -13.96724952 -13.27764260 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=3.0 energy=-129.94077183 stress="-0.0012546376247808996 -0.0004651290190640136 0.0006322960819976034 -0.0004651290190640136 -0.0012542108803189447 0.0005791323927425019 0.0006322960819976034 0.0005791323927425019 -0.002237271960821762" free_energy=-129.94077183 pbc="T T T" +C 10.67225500 11.20835660 8.22105220 -1.99057001 1.91312106 -0.28507643 +C 10.64679660 9.79545400 7.89232720 -1.58007605 0.51491042 2.85455712 +C 8.33931740 11.28000280 8.55250820 -0.10196324 -2.88121470 -0.06165485 +C 8.27023120 9.77315120 8.24519860 5.51958752 3.33004977 -2.84064843 +C 9.81014920 9.04469300 12.38399860 4.51613770 -0.10646393 1.03582519 +C 10.66312400 9.51663900 13.58201880 1.44542610 -0.67779973 -4.24947374 +H 11.40953100 11.75576280 7.70021940 0.92726716 0.76921636 -1.14250117 +H 10.84477480 11.42772160 9.23840880 0.30182167 -0.14438634 1.84585509 +H 8.42708260 11.41928940 9.58481980 -0.04641932 0.18039652 2.43085530 +H 7.48653440 11.73753500 8.19915200 -2.46187224 1.17843143 -0.73145373 +H 10.54987060 9.65244980 6.90414240 -0.39608486 -0.67653282 -4.13177043 +H 11.50084840 9.33766180 8.24906480 2.20966905 -1.23652159 0.74412258 +H 7.58182820 9.32426200 8.74307060 -4.47953491 -3.20612200 3.46904087 +H 8.13514020 9.63989880 7.17756820 -0.23616631 -0.10008618 -0.67535416 +H 8.86377760 9.30021700 12.50530320 -4.85494762 1.38191555 0.69101126 +H 9.90555240 8.01020820 12.32841740 -0.02981582 -2.54238493 0.03412014 +H 10.32320680 9.11281300 14.42630020 -1.30131081 -1.91122079 3.76015918 +H 10.56860160 10.54345740 13.63016280 -0.18872865 2.79652347 0.20810981 +H 10.03843280 9.32335480 10.46339740 -1.39521018 -1.13502613 -2.80473239 +H 12.29581420 9.37937720 12.53955260 0.33373507 0.48236286 -1.73611474 +O 9.56849460 9.16945840 8.58574920 -1.21313876 -0.56721311 0.47365756 +O 9.36520080 11.86580760 7.91622280 3.56374065 0.92616044 -1.89952514 +O 10.38808840 9.60625300 11.26919560 2.16759627 2.29341282 1.08124552 +O 12.04875320 9.16133260 13.42148620 -0.70914241 -0.58152845 1.92974558 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=3.0 energy=-128.68111973 stress="-0.0025075790944908043 -2.7126235295019482e-05 0.00028079295014014476 -2.7126235295019482e-05 -0.0009457692618454166 0.0006143046573158434 0.00028079295014014476 0.0006143046573158434 -0.0016774489123789866" free_energy=-128.68111973 pbc="T T T" +C 10.67884400 11.35987620 8.10465920 -7.47907314 -4.41841881 5.91576242 +C 10.63871300 9.91033360 7.78769560 -1.49367140 -1.12877774 -0.64524299 +C 8.31880480 11.16846380 8.67602200 -0.70082058 -3.15202951 -9.22735813 +C 8.28319560 9.65482940 8.21794360 3.26101611 4.43853334 -2.05370716 +C 10.76510980 9.26981660 11.66497860 -0.79753557 0.04991130 -1.27916036 +C 11.56754840 8.82219080 12.75665400 -0.67838691 0.36085516 2.82208006 +H 11.30470900 11.84877360 7.59874040 4.83740133 4.36153288 -4.33134663 +H 10.84793360 11.42246500 9.20772560 0.36491440 0.36065681 -0.32151167 +H 8.44655520 11.24877900 9.58895780 1.28979871 0.71149421 9.25894190 +H 7.43396740 11.59154300 8.32705560 -2.10945199 1.02095515 -0.21808583 +H 10.52782540 9.73836840 6.71788480 -0.20175642 0.16755684 -0.69027882 +H 11.53563040 9.41152920 8.04282980 1.24046110 -0.73727313 0.69520244 +H 7.63514080 9.14207640 8.74714180 -3.41042923 -2.89410744 2.76834347 +H 8.09376780 9.59054660 7.14748840 -0.60692089 0.21631420 -0.57431793 +H 10.81542520 8.66199340 10.80742060 0.50713319 -1.40609607 -1.48750792 +H 11.02005920 10.22235460 11.31292020 1.01448840 1.90787489 -0.42697055 +H 12.56570280 8.78619040 12.49246020 2.55452668 0.07635026 -0.48301042 +H 11.29432320 7.82279960 13.06127140 -0.32978343 -0.88842115 0.29169869 +H 8.98184400 8.63199600 12.02823100 -1.59328264 -3.07130792 0.05538774 +H 10.59827620 9.90762800 13.97082100 -9.16606479 2.00999674 0.83904251 +O 9.55220460 9.13761460 8.43334660 2.50861201 -0.32360204 0.52556383 +O 9.27258060 11.84100500 7.91862880 2.53233446 1.35360976 -1.08313964 +O 9.44033280 9.42296640 12.00089680 -1.04319355 3.35942425 0.84918173 +O 11.42725180 9.72351200 13.89195060 9.49968415 -2.37503198 -1.19956675 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=3.0 energy=-129.54852637 stress="-0.000547885550571629 -2.2111295059536546e-06 -0.00020830917494811071 -2.2111295059536546e-06 -0.00094199412874119 -0.00011375810733587758 -0.00020830917494811071 -0.00011375810733587758 -0.0023031233773449407" free_energy=-129.54852637 pbc="T T T" +C 10.61828140 11.32236460 7.94014160 -0.37783285 2.25576201 -0.47167190 +C 10.68455420 9.87086700 7.85446840 -1.42489825 0.77566720 2.23316917 +C 8.31582900 11.25623180 8.37142320 0.85894160 1.43060767 -0.39080525 +C 8.32903680 9.77672860 8.37728620 4.89697303 2.38167595 -1.35676291 +C 10.23955000 8.53987680 12.20268960 -0.20710381 1.27597271 -0.50946415 +C 10.47299660 8.81257580 13.67874540 -0.57851680 7.77567454 -4.55694365 +H 11.30451420 11.81570060 7.28919700 1.00171654 0.28499317 -0.90377827 +H 10.83270700 11.75312620 8.91397180 0.18707070 -0.32770908 0.92285633 +H 8.45631680 11.66263460 9.35957540 0.15965465 0.15415395 1.02470109 +H 7.40376720 11.67165160 8.00720060 -1.10668901 0.24822390 -0.50845461 +H 10.55925420 9.52844280 6.89661460 -0.35774086 -1.02609134 -2.88461878 +H 11.57971500 9.54877020 8.26495340 2.20161807 -0.92339784 0.70811884 +H 7.68964300 9.39018740 9.01769080 -3.04985841 -2.07406225 3.39679408 +H 8.15758760 9.45552960 7.41973700 -0.75236140 -1.20869835 -2.82198530 +H 9.35630520 7.97928020 12.08154520 -1.68919809 -0.97201048 -0.07466359 +H 11.01628220 7.94277240 11.83299980 1.70160398 -1.12740049 -0.66594555 +H 10.56884880 8.00930720 14.20820220 0.83594310 -4.97467749 3.28926245 +H 9.60404640 9.44277140 14.00371940 0.22487412 -0.49009334 0.27450549 +H 10.02006920 9.57971280 10.55992760 -1.94461613 -3.00895497 -12.60958777 +H 11.63573400 10.33000680 13.14362760 -0.44963900 1.80976964 -2.03581659 +O 9.69266540 9.33510680 8.72048200 -1.29919589 -0.93668718 0.65605629 +O 9.35619080 11.85674760 7.52634040 -0.98217875 -1.04081808 0.26749928 +O 10.14554380 9.73370620 11.36096960 2.20890064 2.64683073 14.42191122 +O 11.66879160 9.66597440 13.78842040 -0.05746722 -2.92873059 2.59562407 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=3.0 energy=-130.78367474 stress="-0.0010672695118632953 -9.725463970520073e-05 0.00020646276178641892 -9.725463970520073e-05 -0.0003009963781391361 0.00030229320145625736 0.00020646276178641892 0.00030229320145625736 -0.0013360216609147515" free_energy=-130.78367474 pbc="T T T" +C 10.69317940 11.28667720 8.42435180 0.17398524 -1.06982954 0.84130626 +C 10.89343140 9.75411160 8.35069800 -4.10886354 2.89374895 -1.68248570 +C 8.34116160 11.11305700 8.70136480 5.04690620 -2.22523231 2.37418715 +C 8.49937400 9.59452100 8.62781940 1.75493963 1.45831404 0.85806978 +C 10.70940940 10.18141200 12.53678060 -0.00300517 2.34854763 -0.45657246 +C 10.08518500 8.89104280 12.76307080 -0.97237490 0.45158715 -2.43318622 +H 11.44183380 11.76295360 7.83113480 0.57321588 0.68961953 -0.79554140 +H 10.86183060 11.58240020 9.46546380 -0.06459292 0.16875970 0.43935656 +H 8.48398160 11.38833880 9.76242240 -0.36886265 0.18342399 0.21225151 +H 7.47521380 11.43798340 8.33997340 -3.84791069 1.51186401 -1.71923542 +H 10.81961620 9.47158740 7.32284860 0.25289922 -0.39673617 -1.40365623 +H 11.74386660 9.44144380 8.76190940 3.75083061 -1.24180070 1.86617101 +H 7.81480500 9.10951600 9.25052880 -1.11624788 -0.96878550 1.38405510 +H 8.33414620 9.28035740 7.65829540 -0.37341958 -0.81312646 -2.65649049 +H 11.11117300 10.63012900 13.43085920 0.22245794 0.08357427 1.16225676 +H 10.00411060 10.93662960 12.16065580 -0.47051563 -0.10526197 0.03434701 +H 9.45061100 8.97514360 13.57248860 -1.86183222 0.12531401 1.99507652 +H 10.82054140 8.22980240 13.03324560 2.26216452 -2.31563102 0.76903190 +H 12.46232880 9.66611220 11.84418420 0.11047926 -0.08059908 0.02940063 +H 9.76198860 8.64842980 10.84285600 1.29861674 0.72024434 -2.31481522 +O 9.83219760 9.14524760 9.02397620 -1.54994416 -0.70811720 1.21762657 +O 9.41785540 11.70327780 7.97956520 -0.12109988 0.51569002 -0.97890891 +O 11.71245600 10.21184040 11.55449380 0.95947745 -0.31105506 -1.10212423 +O 9.34582340 8.42007920 11.64661620 -1.54730343 -0.91451264 2.35987952 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=3.0 energy=-130.21601177 stress="-0.0008463262054859714 6.070934298831082e-05 -0.00044321037442515655 6.070934298831082e-05 -0.0009334161793306329 -0.00022525402962115176 -0.00044321037442515655 -0.00022525402962115176 -0.0015552397267885537" free_energy=-130.21601177 pbc="T T T" +C 10.62226260 11.31334760 8.15370440 -2.41154907 -1.87342216 -2.30205810 +C 10.65199400 9.79912540 7.85612880 -3.89803667 2.62416781 1.90186543 +C 8.31175100 11.11638960 8.53075380 0.31705686 0.44972408 0.53695298 +C 8.29056700 9.65490400 8.30713200 2.83079039 1.51279520 -1.92433596 +C 11.19503660 9.45552280 11.74735900 -2.43411179 -1.99198112 -1.65731736 +C 9.86158500 8.84090000 12.28584160 5.42637259 -3.88108257 -0.23854799 +H 11.29355600 11.79546520 7.51556060 1.26661996 1.13411756 -1.14867783 +H 10.84264100 11.49813080 9.13955880 0.58975871 0.54466855 2.85183117 +H 8.43041480 11.34872080 9.56456420 0.21469571 -0.01865116 1.66956646 +H 7.42564540 11.58891740 8.26264560 -2.20779012 0.75748553 -0.73693901 +H 10.51538160 9.62171880 6.85464460 -0.42940541 -0.35870035 -3.00082994 +H 11.51662720 9.39580780 8.14962460 3.58302271 -1.85610442 1.45879390 +H 7.60851060 9.16126300 8.88230460 -2.02259514 -1.52284969 1.78183207 +H 8.12200180 9.49723560 7.25763560 -0.59648405 -0.37480454 -1.11378050 +H 11.00316060 9.72064200 10.71047000 -0.02435599 0.26553002 -0.73448016 +H 11.99793320 8.73030660 11.73060240 0.26856881 -0.64596234 0.20100260 +H 9.65641660 7.94145240 11.69698540 -0.37056646 0.05506314 -0.39138099 +H 9.11088140 9.48311620 12.25163040 -3.75945226 3.28697846 -0.07592216 +H 10.96963980 11.24450700 12.43556960 0.40507581 -0.47039159 0.02399148 +H 10.59721720 8.94339900 14.03888180 2.38607304 3.23397012 2.43928523 +O 9.58300800 9.14853860 8.59292160 1.10435778 -0.89462116 0.63796247 +O 9.29169960 11.83056480 7.82939000 1.64001061 -0.10590066 -0.62461993 +O 11.59767300 10.48631300 12.50308200 0.88592496 3.26337434 2.03047336 +O 10.13383940 8.32090280 13.58094300 -2.76398100 -3.13340305 -1.58466720 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=3.0 energy=-130.76402644 stress="-0.0016317776430257594 0.0003504962203977256 -7.978989852951923e-05 0.0003504962203977256 -0.00012258648481709266 -6.388932323134796e-05 -7.978989852951923e-05 -6.388932323134796e-05 -0.0011588639017044882" free_energy=-130.76402644 pbc="T T T" +C 10.78505480 11.45444700 8.15363060 -0.66337037 -2.38333774 -2.90348927 +C 10.92581280 9.90364580 7.97005780 0.12410868 2.90681843 -2.02368875 +C 8.47203240 11.08685180 8.65907400 5.84510694 -1.83556573 0.64480596 +C 8.73168500 9.57284780 8.50161300 -1.00217862 1.11747921 0.64297342 +C 9.87256420 8.60102040 12.18778340 0.55893231 -2.14349916 -1.44347483 +C 9.76357500 9.97670660 12.61935640 0.66156633 0.94240232 -0.82314799 +H 11.39141200 12.01144860 7.43811740 0.40033936 -0.02580187 -0.14603553 +H 11.02651020 11.71359500 9.10683460 0.89888739 0.91933824 3.36495882 +H 8.69417080 11.33186040 9.68910700 -0.12621305 0.34082080 0.86850995 +H 7.54754060 11.35688820 8.40862860 -3.88263328 1.30746875 -1.38608346 +H 10.80478320 9.68980120 6.89386480 -0.34847635 -0.10200769 -0.19148710 +H 11.90663520 9.66976680 8.18167740 2.46783579 -1.03181034 0.91380576 +H 8.11717520 9.01737640 9.19339280 -0.41956881 -0.38212617 0.47662852 +H 8.46195140 9.29479960 7.51340980 -0.34151794 -0.50124330 -1.50842583 +H 8.98395320 8.20236060 11.71193060 -0.88914899 0.12886842 -0.30624360 +H 10.05896380 7.91772560 12.98143540 0.22950732 -0.56748684 1.34670470 +H 9.00154760 10.07612140 13.32456980 -1.61135894 0.24815822 1.48898044 +H 9.49226500 10.59013940 11.76152160 -0.16226477 0.56308529 -0.55766590 +H 10.72775880 8.65375460 10.41834340 -0.20552536 0.21010746 -0.65434770 +H 11.61953200 10.09882720 12.71749740 4.40417835 -2.05986547 -3.10207746 +O 10.05974700 9.20518600 8.75048140 -0.40419276 -1.05970484 1.48683282 +O 9.47330140 11.79284620 7.84513020 -2.53899935 0.75841954 -0.27013307 +O 10.98653760 8.36025220 11.30385920 0.40441965 0.15596937 0.52277034 +O 10.95034640 10.42401700 13.20457780 -3.39943351 2.49351311 3.55932976 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=3.0 energy=-128.44475673 stress="-0.0007175822846709212 -0.0006715306889591082 0.0004255881662157381 -0.0006715306889591082 -0.0018991015725099763 0.0005105801129413161 0.0004255881662157381 0.0005105801129413161 -0.0025344769155178524" free_energy=-128.44475673 pbc="T T T" +C 10.69566720 11.17549220 8.21452420 -3.23896755 -2.45109374 -1.01685848 +C 10.67893140 9.64352600 7.97309820 -0.44466504 2.95347378 3.84302198 +C 8.38134220 11.11863580 8.48493780 -1.93968164 -3.14198163 0.75160843 +C 8.36381960 9.57973780 8.29310740 2.08903270 2.21331162 1.03715310 +C 9.77023940 9.51744900 12.24410820 0.97585004 0.28783083 0.01136070 +C 10.70017080 8.79076340 13.22723860 2.93765113 5.68271518 -4.45237096 +H 11.42912480 11.63386500 7.66290360 1.72155817 1.45614898 -1.67206944 +H 10.80499460 11.36117160 9.22167060 0.47968540 0.48065623 2.76697583 +H 8.41975980 11.29551460 9.51746800 0.14772582 0.42033930 2.35074175 +H 7.45916000 11.51400480 8.14201000 -1.33174532 0.60356754 -0.62258320 +H 10.61270800 9.44569460 7.01044220 -0.28175197 -0.96496226 -5.17752803 +H 11.53449680 9.22761140 8.38203060 2.23010012 -0.95060763 0.76132597 +H 7.61302960 9.12801020 8.84122480 -1.57172815 -1.12813642 1.64624171 +H 8.17283860 9.39238280 7.30106400 -0.36412940 -0.66845753 -3.03086901 +H 8.79751440 9.56030860 12.66000880 -1.56547029 0.12469746 0.60386979 +H 9.71293780 8.97498800 11.31442060 0.07364233 -0.22784161 -0.70921471 +H 10.41867520 7.86930000 13.43272080 -1.01338380 -4.72714326 0.74612067 +H 10.74745680 9.39501040 14.06988160 0.09030588 1.03403394 2.32441586 +H 10.14829420 11.40882540 12.61791400 -0.34131133 2.33764381 3.28086305 +H 12.21584960 9.54284280 12.24812760 3.07457448 17.49496776 -8.75585613 +O 9.63790000 9.04268960 8.67078840 -1.42581183 -0.87342085 0.92184612 +O 9.37164180 11.69440960 7.83416880 3.91859169 2.01074772 -2.48305610 +O 10.21116780 10.86956920 11.88948580 0.33386316 -3.24003484 -3.01273552 +O 12.06763420 8.85972680 12.60166300 -4.55393458 -18.72645436 9.88759660 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=3.0 energy=-129.66827504 stress="-0.001845842051123756 0.0003751423046604476 -0.0005926928577486331 0.0003751423046604476 -0.00011638136993092242 -0.0002770804193724508 -0.0005926928577486331 -0.0002770804193724508 -0.0018565667363906152" free_energy=-129.66827504 pbc="T T T" +C 10.63992960 11.29410860 8.15980480 -3.44761586 -2.82408790 0.92824144 +C 10.55411560 9.72090300 8.04885640 1.41254536 3.15632270 -0.25299003 +C 8.27406700 11.18034520 8.47543440 0.45996177 0.08595707 -2.56786980 +C 8.30883660 9.69029420 8.30898280 -1.90521854 1.17233246 0.45297135 +C 11.32346640 9.68517260 11.78804520 -2.99224364 0.51546900 3.85352822 +C 11.45013980 8.58177580 12.89129300 -6.77242941 2.76836105 -1.71440278 +H 11.36646440 11.73673080 7.58935620 1.99499648 1.01876959 -1.73139730 +H 10.76595780 11.50136860 9.18768100 0.47351553 0.60006854 1.72732436 +H 8.34634340 11.43795840 9.46217360 0.27930913 0.70551958 3.20481035 +H 7.36915120 11.63765980 8.08771080 -0.42318882 0.00832906 -0.33460393 +H 10.53227300 9.52396760 7.03042020 -0.44802932 -0.69522052 -2.61846417 +H 11.48810560 9.35954420 8.36037080 1.40998270 -1.09216181 1.11606386 +H 7.52261800 9.22644220 8.89176040 -0.44414694 -0.24866224 0.43250253 +H 8.13170140 9.44614680 7.30230820 -0.34800276 -0.45903224 -2.04932381 +H 11.89243560 9.45573500 11.00135760 2.47787502 -0.93161549 -3.51348407 +H 11.65270540 10.61604680 12.25262640 0.09110418 0.39452033 -0.06507563 +H 12.37535360 8.47722700 13.20076840 4.70317860 -0.39891223 2.10309135 +H 11.07141040 7.70048500 12.44932960 -0.25894461 -1.67148553 -0.60503278 +H 9.77939420 9.48395520 10.57340540 -0.45068278 -1.54325334 -2.98107793 +H 9.76772240 9.16471300 13.69080320 -10.32607840 3.22875898 -4.66158889 +O 9.49748320 9.17115420 8.71254960 1.19949826 -1.79175911 2.07771415 +O 9.36329240 11.80857840 7.75808360 -0.22700030 0.35813088 -0.49775956 +O 9.92327720 9.88899320 11.38858640 1.49623234 1.26335485 3.50174663 +O 10.51272820 8.93044660 13.98118720 12.04538202 -3.61970368 4.19507643 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=3.0 energy=-130.31089796 stress="-0.0006865153415175836 -0.0005537866727558231 -4.548359341532092e-05 -0.0005537866727558231 -0.0010320583189975356 7.668619576950951e-05 -4.548359341532092e-05 7.668619576950951e-05 -0.002694875205359132" free_energy=-130.31089796 pbc="T T T" +C 10.66112680 11.26194560 8.09859160 -2.17802460 0.54434618 0.17130948 +C 10.73408880 9.82139020 8.47504760 3.30625881 1.60427338 -0.21440168 +C 8.35968700 11.26093500 8.57711900 -0.25003560 -2.97713552 -3.23715641 +C 8.45181020 9.83430260 8.85996580 0.43976655 -1.48185223 2.89281340 +C 10.78093520 10.05474320 12.79543360 -1.77626082 -4.59434378 1.32327148 +C 11.23550420 8.59195620 12.44242140 1.51332216 3.08776892 0.63347619 +H 11.33239320 11.58997520 7.35151840 0.80920953 0.04713563 -1.32213413 +H 10.84829400 11.89107260 8.93737900 0.23588496 0.72121531 1.32256397 +H 8.46267420 11.80178500 9.38031160 0.46883393 3.26754743 5.03076839 +H 7.44572920 11.44707760 8.11060760 -2.16543030 0.49208403 -0.64718204 +H 10.67707740 9.28053580 7.59575540 -0.30518292 -1.74580019 -2.30224780 +H 11.75226800 9.63253160 8.88871880 -0.34031606 -0.06485210 0.11579933 +H 7.77739540 9.48532080 9.65155900 -0.13790127 0.19200964 0.23896710 +H 8.28139080 9.19076680 8.05736100 -0.38824773 -0.94553875 -2.06499259 +H 11.42440020 10.46671420 13.47301960 2.15646997 1.08627745 2.20306579 +H 9.80427100 9.95102780 13.31212760 -0.26767550 -0.06880168 0.17591209 +H 11.44054900 8.11427420 13.35060040 0.23419475 -1.12502212 1.78175391 +H 12.21499740 8.70677960 11.95177680 0.31410720 -0.07003342 -0.42324131 +H 10.23231980 10.46249240 11.01615680 -0.31682299 -0.28395474 -0.37781127 +H 10.20652940 8.24407040 10.90921760 -0.56547882 1.20939613 -2.96586780 +O 9.79281580 9.46647180 9.36684260 -2.47599689 -0.34911888 2.03155143 +O 9.29025080 11.58844520 7.63601080 3.00310029 0.72737832 -1.99692155 +O 10.72341060 10.84730760 11.75620560 0.06091485 3.39881092 -3.68887232 +O 10.34223980 7.87311120 11.74172860 -1.37468949 -2.67178993 1.31957634 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=3.0 energy=-154.86851063 stress="-0.0017471628368926455 -0.001378707834905888 0.0007232714077561455 -0.001378707834905888 -0.0011133591495732305 -0.00011787575573640528 0.0007232714077561455 -0.00011787575573640528 -0.0017148188996966795" free_energy=-154.86851063 pbc="T T T" +C 10.45297880 10.91357500 12.45797560 -2.95152665 -0.37876745 -0.57158375 +C 10.52480860 9.46032060 12.31754720 1.30968414 -0.45991805 1.87197861 +C 8.12443740 10.85732680 12.11388520 0.66213644 -3.42643213 -2.15833047 +C 8.21211420 9.32391320 11.88456440 1.39170598 1.59640402 2.70421224 +C 10.22080740 8.93115960 6.91794700 0.78397317 -0.78048281 -0.28812148 +C 10.87526900 8.58868340 8.17695300 2.16056291 -1.21249406 1.21523900 +C 10.38261260 11.10949340 7.34376180 3.40837696 5.32737563 2.23638131 +C 11.07182980 10.87543240 8.67649880 0.60606004 -1.02651614 -0.12273158 +H 11.30323600 11.35020000 12.11190220 2.50500965 1.69241171 -1.44482993 +H 10.33013900 11.18449200 13.46415040 -0.34408587 0.52710969 1.97742845 +H 7.91453860 11.09521660 13.07558600 -0.92464501 0.57417317 3.64435768 +H 7.41733420 11.25143240 11.47423720 -2.19188249 0.97034465 -1.44562959 +H 10.75724340 9.16724120 11.36087420 1.00558435 -0.50125399 -3.04729463 +H 11.28820040 8.99902980 12.97347340 0.23014163 0.34799059 0.00432216 +H 7.34171820 8.88403540 12.28262020 -1.15919796 -1.08640176 0.63408979 +H 8.33867480 9.07987320 10.87388060 0.31255070 -0.34569881 -1.95689175 +H 9.56162860 8.13236340 6.68026640 -1.33080206 -0.56559972 -0.45737099 +H 10.99091280 8.91955440 6.16835520 0.72707732 0.33600992 -1.10048315 +H 11.15972920 11.30430500 6.61729460 0.89868117 0.13869869 -0.89652705 +H 9.82329880 12.06051580 7.42280600 -0.12029389 0.02703987 0.00943757 +H 10.19798600 8.43628940 8.96438200 -1.86859227 -0.39995590 1.35293033 +H 11.52183820 7.67174760 8.19858180 -0.56277751 0.20946120 -0.68913795 +H 11.81135380 11.63076620 8.94839060 0.24581312 0.12698211 -0.19073305 +H 10.33588160 10.84037240 9.46428780 -0.67123991 -0.06342735 0.68163034 +O 9.36938980 8.83878900 12.67418160 -3.61675489 -1.15865673 0.40439137 +O 9.28545600 11.41126160 11.70427820 3.79404093 1.63132443 -0.61037819 +O 11.76360060 9.57463980 8.63438560 0.68045309 1.96735364 0.05961600 +O 9.59458060 10.16677900 6.99866340 -4.98005312 -4.06707445 -1.81597127 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=3.0 energy=-155.11343286 stress="-0.0014265983352439143 0.0005685193618323956 -0.0005137718709120737 0.0005685193618323956 -0.0013515676435964631 0.0004656381202388845 -0.0005137718709120737 0.0004656381202388845 -0.0013657125385511057" free_energy=-155.11343286 pbc="T T T" +C 10.48624960 10.85492760 12.78666000 1.36535740 1.54030461 1.75013764 +C 10.47682340 9.46824100 12.44254160 -1.05154013 -2.52701814 -0.00143555 +C 8.15898820 11.04929780 12.33558440 3.91871555 -2.72756466 1.06338394 +C 8.20486300 9.53752760 12.00259380 0.07332620 2.92726422 -0.32515933 +C 11.82110700 10.50849400 7.22009560 -0.92420249 -2.19537880 -0.22808711 +C 11.25988680 10.55155660 8.55773460 0.27860854 1.03016546 1.61369096 +C 10.08765720 9.04676000 6.55393020 1.75536811 -0.07623600 3.88015560 +C 9.56142540 9.11940580 8.02419620 -0.30610862 -1.58042263 -1.54719851 +H 11.43600060 11.35833000 12.52761240 0.18356224 -0.26867449 0.02788477 +H 10.34424780 11.00231180 13.86245220 0.19095095 -0.23491047 0.81959792 +H 7.95768120 11.12180940 13.37144640 -0.55589437 0.33785033 1.68563997 +H 7.48503620 11.57525660 11.78378560 -1.74105206 1.76573512 -1.92647552 +H 10.70227880 9.31003320 11.41736880 0.30238991 -0.05185933 -1.62038390 +H 11.17781440 8.88293920 12.99440660 0.66097641 -0.55973682 0.79777911 +H 7.30416040 9.11744140 12.23129900 -2.91426775 -1.34823959 0.80806348 +H 8.32753120 9.46299660 10.96598580 0.39102403 -0.20520064 -2.34530485 +H 12.85383960 10.60543680 7.23683440 2.31805971 0.11992521 -0.06266556 +H 11.39755480 11.26263440 6.65906240 -1.00952205 2.15317112 -1.71673603 +H 9.61523840 9.74682700 5.97655700 -1.36592686 2.25023503 -1.83286304 +H 9.97260480 8.09604920 6.17087100 -0.53111035 -2.36078918 -0.99449823 +H 11.70369180 9.85096240 9.21068000 1.31315513 -1.40549934 0.95373594 +H 11.35777880 11.50204260 9.06538720 0.49492714 0.84176744 0.01056452 +H 8.47484940 8.93869300 7.98248940 -0.14466672 0.59451594 0.33450734 +H 9.96603140 8.25312800 8.58576980 0.27250646 -0.00110622 0.05241315 +O 9.16307100 8.85652040 12.67405520 2.36636309 -0.67034862 1.50908822 +O 9.52995420 11.56492380 12.15504200 -3.16006384 2.03957246 -2.27595628 +O 9.91103600 10.32096240 8.62224860 -2.79546042 0.38500203 -0.07613382 +O 11.50209240 9.24151380 6.59943060 0.61452478 0.22747595 -0.35374481 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=3.0 energy=-154.82903251 stress="-0.0003657429351998693 0.00023921829530169114 0.0003760465869856238 0.00023921829530169114 -0.0013233971164435556 -0.0010675546676907296 0.0003760465869856238 -0.0010675546676907296 -0.0018990268054721576" free_energy=-154.82903251 pbc="T T T" +C 10.63471700 10.96765580 12.54922440 -0.32989037 -0.30688965 -2.10985214 +C 10.55409880 9.51860340 12.70515060 0.65285235 -1.27627357 0.47514666 +C 8.31296820 11.03875600 12.08666120 1.93260978 -2.14043967 -4.90461340 +C 8.26449800 9.55045780 12.18217480 0.32977104 -0.04907545 3.03627290 +C 10.05603540 8.69061720 8.33338260 -0.81685802 1.28819723 0.05176748 +C 11.49679640 9.06236600 8.43242200 -1.91061681 1.54844665 -2.86711586 +C 9.62450480 10.41194200 6.77617140 1.66202442 5.82584157 5.25153668 +C 11.12603680 10.88949500 6.97350440 -2.64302241 -1.80395209 -3.83130277 +H 11.58494960 11.26896660 12.16544580 0.98245215 0.31878220 -0.47234958 +H 10.48773700 11.41068420 13.45696220 -0.43216426 1.60082568 3.00747287 +H 8.07888540 11.47088800 12.94399700 -1.08776390 2.28682261 4.25556042 +H 7.65594600 11.34120280 11.26927220 -0.29475182 0.32022968 -0.06163436 +H 10.79405580 8.99993020 11.81178920 0.68281269 -0.50243041 -1.74082387 +H 11.21844540 9.11571140 13.45301960 0.83451201 0.07045328 0.61542981 +H 7.31028140 9.19308520 12.56994520 -0.25006414 -0.04770144 0.40196086 +H 8.41231680 9.05992580 11.28908900 0.48253610 -0.94928595 -2.68117790 +H 9.67027180 8.28473800 9.25332260 -0.27949119 -0.12947987 0.78115491 +H 9.89552460 7.96574980 7.57917140 -0.09987045 -1.20071808 -1.22650476 +H 9.47677640 9.82190580 6.01401120 -0.55772827 -3.45386050 -4.53599591 +H 9.02694420 11.34460560 6.72610260 -0.16199763 -0.25581972 -0.44996247 +H 11.60594800 9.73054140 9.20615900 0.47796412 1.87654557 2.29757194 +H 12.09664340 8.24011340 8.58155020 1.76160565 -2.06072460 -0.00967879 +H 11.45604880 11.23399240 5.98583780 0.19792821 0.55327870 -0.07198058 +H 11.25670080 11.59996160 7.70051340 -0.00489733 2.22308568 2.17600744 +O 9.31740100 9.05117060 13.10502220 -2.83690313 0.24165230 0.27566941 +O 9.64670700 11.42101740 11.63023880 -0.62875260 0.42663785 -0.14760958 +O 11.85901540 9.76901180 7.18701260 2.33171772 -2.96546370 1.32201157 +O 9.21808540 9.85109900 7.99837440 0.00598609 -1.43868431 1.16303904 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=3.0 energy=-154.44836657 stress="-0.0018854254897887974 -0.0006045421943033761 0.00044883233887218636 -0.0006045421943033761 -0.0007600672698568939 -0.0002636208733273759 0.00044883233887218636 -0.0002636208733273759 -0.0019566921394937385" free_energy=-154.44836657 pbc="T T T" +C 10.50741480 10.94759920 12.45702900 -4.00443814 -3.25130456 -0.06559157 +C 10.52844760 9.39013420 12.66619380 -4.27081977 2.34699225 -5.04571339 +C 8.19247200 10.88614180 12.10212860 -4.91577111 -1.77714539 2.98343636 +C 8.14673480 9.41502380 12.25169120 2.85518546 -0.20134008 0.85530653 +C 9.56411940 10.14457020 8.36957280 0.81723911 -1.87819972 -2.64323503 +C 10.46782360 8.98241520 8.66158280 1.13114312 -0.16590866 -1.24437228 +C 10.93314560 10.72440800 6.60050380 1.95676009 2.06487247 -0.94609109 +C 11.88546880 9.64187220 6.90468940 -2.67941380 -1.05019161 -3.15669273 +H 11.35164940 11.28759380 12.02405560 2.75822935 1.38268899 -1.91375786 +H 10.35561860 11.34992140 13.39536240 -0.23072199 1.36310003 2.43856065 +H 7.92158640 11.30254020 13.08609420 -0.14925746 0.33811547 0.60976963 +H 7.39164600 11.17461660 11.45008540 -0.85050113 0.42894747 -0.83130434 +H 10.68429720 8.96023700 11.63785160 0.34747230 -0.03645639 0.47996534 +H 11.22191680 9.10120180 13.30172380 3.43178376 -1.53227365 3.30771573 +H 7.30714460 9.01414640 12.68025340 -2.50368970 -0.71734651 1.41010469 +H 8.26191420 8.92461200 11.33599800 0.32379671 -0.85674079 -2.22414904 +H 9.14689660 10.44835840 9.24545720 -1.13353846 1.65691853 2.72185675 +H 8.75162520 9.76350380 7.73736360 -0.35084233 0.00561538 -0.42107312 +H 10.21841740 10.47489940 5.89532220 -1.60330405 -1.20712168 -2.17863514 +H 11.42827300 11.64136200 6.20360480 0.21614090 -0.37526578 -0.03531843 +H 11.21286780 9.25911180 9.38940860 0.68310600 0.40483570 0.73374719 +H 9.98274080 8.09811780 9.04249120 -0.56733352 -0.52400272 0.02132165 +H 12.30873120 9.25986940 5.99368420 0.59644963 -0.18233803 -0.79890400 +H 12.59265260 9.95354040 7.51679440 3.86370593 1.74554442 3.16657146 +O 9.24326300 8.93516680 13.10165520 -0.18024710 0.26740078 0.52567151 +O 9.30212220 11.32275000 11.65851680 7.37205278 2.22062847 -2.49338596 +O 11.20120640 8.57920980 7.45024780 -1.60165937 -1.89397798 1.59055283 +O 10.27117960 11.16780600 7.69504600 -1.31152718 1.42395358 3.15364364 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=3.0 energy=-154.25588921 stress="-0.0013496348292239418 -0.0004044869845101163 -0.0004146390175561848 -0.0004044869845101163 -0.0011465879954500459 -0.0007426641261347758 -0.0004146390175561848 -0.0007426641261347758 -0.0020177601195964226" free_energy=-154.25588921 pbc="T T T" +C 10.58795980 10.81203320 12.24525420 -4.13377903 -3.26712302 3.61619051 +C 10.51849940 9.25568760 12.45653380 -3.56433743 2.62640590 -2.77514565 +C 8.17324000 10.84981500 11.84179780 6.04314705 -1.88199812 4.17623769 +C 8.15441300 9.38722240 11.99055240 2.46180700 -0.81666710 -0.15147949 +C 9.57193420 10.11210000 7.05980800 0.09187578 -4.57112216 -0.64555117 +C 9.87886820 8.75768860 7.78305700 1.09267668 2.77888313 1.38209448 +C 11.38127820 11.11400120 7.92004400 0.25310886 -2.53161684 0.91680815 +C 11.75321340 9.76995800 8.63847800 0.92588701 5.46562906 3.00452507 +H 11.45241440 11.10554440 11.86186220 4.03276884 1.42088911 -1.92169080 +H 10.41348760 11.22754400 13.23318700 0.45535315 0.48041829 0.95834933 +H 7.99905800 11.27431740 12.80944340 -0.34346126 0.69576007 1.07916203 +H 7.52666020 11.17769860 11.20342440 -3.68385891 2.26409767 -4.37567279 +H 10.66240380 8.83357240 11.48941980 0.56300310 -0.79918187 -1.21710865 +H 11.17734820 8.92265660 13.12367040 2.77999007 -1.51240713 3.00013655 +H 7.28311200 9.01593040 12.38088140 -2.61473532 -0.81835936 1.28721233 +H 8.27215620 8.89608000 11.04391920 0.23342504 -0.34451867 -1.23691030 +H 8.54982520 10.16117800 6.94130800 -2.83735059 0.32018666 -0.19500863 +H 9.96289140 9.98971980 6.07784420 0.86836594 0.03878466 -1.64501955 +H 11.91820040 11.12004280 7.02517980 1.02031048 0.04234399 -2.31027213 +H 11.69977560 11.93630920 8.46151240 0.41667214 1.90674460 1.50783392 +H 9.37769680 8.79827720 8.76793560 -0.01883608 -0.17141160 0.14005714 +H 9.58213340 7.90073940 7.25808180 -0.24762316 -1.39713141 -1.03587685 +H 12.82623000 9.71897120 8.76879880 0.81904090 -0.02655081 -0.09330039 +H 11.34751200 9.88556320 9.67648560 -0.12184515 -0.13644541 0.01469670 +O 9.19015880 8.84906360 12.86839320 0.00772868 0.80727679 0.25670569 +O 9.55094900 11.23582700 11.46299820 -2.22626223 1.11143203 -2.62767464 +O 11.32564740 8.72451940 8.02772760 -2.51797987 -5.22808152 -3.10946632 +O 10.01371940 11.17369340 7.68904100 0.24490830 3.54376307 2.00016775 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=3.0 energy=-154.16395723 stress="-0.0021898682981955544 0.0007132724289968619 -4.977813242598528e-05 0.0007132724289968619 -0.0014168205867755976 4.963816034232823e-05 -4.977813242598528e-05 4.963816034232823e-05 -0.0018283204185923921" free_energy=-154.16395723 pbc="T T T" +C 10.34161220 11.02576420 12.57318880 5.59198860 -3.55631180 2.95640660 +C 10.45696260 9.46956900 12.73971380 -2.31281861 1.90807167 -2.80564203 +C 8.08773560 10.76231140 12.33363780 0.15818877 3.34642720 -0.06886485 +C 8.13646360 9.32581160 12.43233080 2.84337340 1.63249980 -0.66061077 +C 11.24426520 9.69796320 6.21190020 -0.75672824 2.64847516 1.80697164 +C 12.05519060 10.19486540 7.42758660 -3.30181075 -0.78258836 -0.03867490 +C 9.39798780 9.45251280 7.50019060 -2.67443624 2.04637381 4.02559817 +C 10.09489580 9.97589160 8.80642960 3.03376453 -4.18421037 -5.68561977 +H 11.27153720 11.39398860 12.15470440 0.62672815 0.21228995 -0.47293217 +H 10.31260860 11.40786620 13.55247860 -0.12409016 0.90702684 2.29604031 +H 7.90038040 11.24652380 13.29210080 -0.06569168 -0.03025764 0.74841851 +H 7.30893780 11.15793480 11.69154440 -0.23941594 -0.01487163 -0.64720133 +H 10.69165880 9.06490180 11.74777420 -0.04225206 -0.29514155 -0.46938163 +H 11.21260460 9.19880760 13.35473580 2.33113185 -0.95965235 2.50831162 +H 7.32417440 8.94586260 12.85856160 -3.83471179 -1.72385635 1.86952056 +H 8.27239040 8.95097520 11.48548920 0.06252916 -1.38863911 -2.99040825 +H 11.86529640 9.21139220 5.55945040 1.55393493 -1.79626597 -1.83174100 +H 10.86345560 10.60414800 5.68090320 -0.20746624 -0.18279055 0.10806301 +H 8.88196080 10.30407080 7.08827320 -0.58364331 1.03548807 -0.60230836 +H 8.63514060 8.75776200 7.80367940 -0.72087405 -0.73508770 0.18231398 +H 12.54071040 9.36739180 7.85925080 0.87851424 -1.61411738 0.92413340 +H 12.78547620 10.88314680 7.14909140 1.19567081 1.74804888 -0.41916206 +H 9.54937920 10.47362940 9.43134560 -3.59581442 3.05842243 3.74725106 +H 10.54738300 9.10991820 9.23838180 0.16483228 -1.32945394 1.11594968 +O 9.21738660 8.96068500 13.19452400 1.69107871 -1.36325130 2.24595710 +O 9.35576400 11.37132180 11.86668100 -6.70814354 1.31141869 -4.50116702 +O 11.14773240 10.77175400 8.40092660 2.18164101 2.42438331 -0.59432626 +O 10.17982740 8.87108040 6.62756060 2.85452059 -2.32242983 -2.74689524 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=3.0 energy=-154.48086285 stress="-0.0009082554139838813 0.0008199259762909655 0.00017579154903618976 0.0008199259762909655 -0.0005845477944450106 -0.000628163722360066 0.00017579154903618976 -0.000628163722360066 -0.0033428671786046326" free_energy=-154.48086285 pbc="T T T" +C 10.45209060 10.98641200 12.64850380 0.78953128 -3.46185779 -3.20793745 +C 10.53665800 9.42539920 12.56944880 -2.46246825 2.88829008 5.22878624 +C 8.11746380 10.88133020 12.20467100 3.95597604 -2.48204574 0.13694107 +C 8.20889200 9.32891740 12.19256100 0.23646661 4.12682251 5.61282933 +C 10.48688040 9.14972340 6.37011280 -0.86230780 1.42074380 0.75059434 +C 11.45453240 10.28601740 6.51623060 -0.72693474 -0.96911261 -0.28818522 +C 9.91063420 9.29943980 8.54555920 -0.80994016 4.31355302 2.35786552 +C 10.86529160 10.56582200 8.69271820 -0.37833805 -3.14921439 0.46747009 +H 11.33442200 11.38580240 12.21652820 1.40839249 0.64069416 -0.36285692 +H 10.32181420 11.33275820 13.57968100 -0.36718111 1.08998601 4.15988598 +H 7.91388620 11.23134740 13.16284580 -0.57303788 0.62072388 2.22551932 +H 7.40980980 11.20726660 11.55695920 -2.06344602 1.35498261 -2.45339526 +H 10.75038180 9.08915100 11.66220020 0.93540660 -1.54304668 -4.34118201 +H 11.24020960 9.12776240 13.30673620 0.97581278 -0.75705821 0.71526953 +H 7.34756260 8.96342880 12.63984480 -2.15205098 -0.97951643 0.75389571 +H 8.32005300 8.99195540 11.29996020 0.82292230 -2.33467829 -6.23533019 +H 10.82652160 8.47337180 5.66818680 0.84524010 -1.84193014 -1.60781000 +H 9.52205980 9.55015980 6.01396920 -0.28161182 0.04394107 0.07356220 +H 8.90825620 9.73749360 8.37764480 -0.44548239 -0.02816115 -0.39551270 +H 9.82366440 8.80625860 9.48780920 0.19543792 -0.71780239 1.01322073 +H 12.40930360 9.93507020 6.75741080 2.15692562 -1.14006174 0.47588525 +H 11.55919520 10.85448440 5.64613940 0.01936501 0.85866636 -2.01052350 +H 10.49831060 11.19658200 9.44590080 -0.93230071 1.53303471 0.83637107 +H 11.78181020 10.15689640 9.11740120 0.99845591 -0.20380548 -0.01664140 +O 9.24301660 8.91400060 13.06354900 1.47079133 -0.27183176 -0.36370649 +O 9.44573820 11.40743720 11.82949820 -2.96034074 1.10688142 -1.85184882 +O 11.06592200 11.16983260 7.47515200 -0.91539582 2.70996519 0.93364119 +O 10.31246040 8.47463040 7.60517820 1.12011246 -2.82816204 -2.60680764 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=3.0 energy=-154.93591073 stress="-0.0008917137046267902 0.0002785625031634465 7.665236679004723e-05 0.0002785625031634465 -0.0016631083336302295 -0.0006493097243427208 7.665236679004723e-05 -0.0006493097243427208 -0.0017760836995481394" free_energy=-154.93591073 pbc="T T T" +C 10.50384400 10.99799060 12.55827400 1.40494783 0.48576602 -0.13055296 +C 10.55550460 9.57061300 12.74027680 -1.04163896 -2.95406480 1.60886231 +C 8.22252480 10.92115960 12.12260080 1.26161945 -2.30203958 -4.14770496 +C 8.26979380 9.38096820 12.27231540 -0.37894909 2.26843925 -0.76660208 +C 9.27148600 9.49202120 7.70087980 1.57295426 0.13671729 1.07128075 +C 10.24213180 9.30714080 8.85639200 -1.59312733 -6.04861198 -3.77951546 +C 10.99815300 10.38651360 6.39514200 -1.67853390 -0.72494464 1.82653773 +C 11.95869380 10.10010940 7.50801620 -0.78835002 -1.11622704 -0.96757538 +H 11.46687780 11.34641740 12.18276840 0.37673618 0.22729345 -0.20067361 +H 10.35039380 11.44635260 13.49908400 -0.28004957 1.04619737 1.80328669 +H 7.96611720 11.36319660 12.99001200 -0.88306720 1.78420956 3.41364759 +H 7.52209300 11.19226960 11.31486040 0.04607616 0.10238694 0.13078110 +H 10.81661940 9.02401440 11.87464960 0.41918865 -0.54907948 -1.70640187 +H 11.24498460 9.19121260 13.50433200 0.06190758 0.40508011 0.31426225 +H 7.35329640 9.04179360 12.64345380 -1.90832781 -0.67496984 0.77167330 +H 8.41882040 8.92049860 11.32381960 0.19447623 -0.46054863 -1.55003468 +H 8.33809020 9.72782280 8.03151420 -3.12827948 0.64617875 1.36863586 +H 9.16514920 8.65880980 7.07541920 0.13143482 -2.21478652 -0.88178218 +H 10.96503000 9.58462180 5.71760140 -0.04583296 -1.68681379 -1.22420654 +H 11.23361300 11.23272240 5.84407100 0.46830405 2.12040022 -0.96437405 +H 10.24307660 10.06383840 9.46212720 -0.02037328 4.77078628 3.87441021 +H 9.97404960 8.34227660 9.35054520 -0.10526289 0.57201789 0.30631602 +H 12.93684940 9.89569980 7.10698080 0.70703202 -0.60857525 -0.16140938 +H 12.04230140 10.96110260 8.07565120 0.24899816 2.19995424 1.71545814 +O 9.23153280 9.00834680 13.14820700 2.71609642 -0.11294888 1.73084415 +O 9.53352200 11.37155960 11.66803700 -1.98192017 0.72517449 -1.25807010 +O 11.48128140 9.02290600 8.31085800 2.45980309 -0.34794960 -0.47691679 +O 9.63220040 10.55894640 6.92632380 1.76413775 2.31095817 -1.72017606 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=3.0 energy=-154.64397752 stress="-0.001686499918249213 -0.00054128934896514 8.199996073741235e-05 -0.00054128934896514 -0.0012229347966778172 -6.549430857854146e-05 8.199996073741235e-05 -6.549430857854146e-05 -0.001525006349661996" free_energy=-154.64397752 pbc="T T T" +C 10.46673800 10.92439980 12.61926600 -1.19926342 -4.70315154 -6.31569569 +C 10.42751680 9.38084340 12.84093040 1.70490159 1.85680845 -1.10526106 +C 8.13889400 10.79160060 12.14015140 1.43067825 -3.19492387 2.49937377 +C 8.25386480 9.26430780 12.46407480 -4.73130911 1.34085912 -2.73548649 +C 10.88227620 10.27268240 6.18846820 1.63834902 -0.88545200 1.37720416 +C 11.88986920 10.53689640 7.32620820 -1.46525002 -3.01256527 -0.33355811 +C 9.43483020 9.27003480 7.74490380 1.15705411 3.30986774 -2.44673830 +C 10.39658980 9.52579420 8.77760420 1.69670695 -0.91857396 2.54947314 +H 11.37092720 11.21957900 12.11773860 0.51137172 0.24776017 -0.44283046 +H 10.34015000 11.38486360 13.44787100 -1.01241413 3.48753021 5.98447808 +H 7.93080420 11.27936740 13.04004420 -0.96032386 1.14682263 2.11176467 +H 7.45537940 11.03077600 11.43176400 -2.58515580 0.45513631 -2.37119600 +H 10.73727440 8.87948420 11.91743400 -0.21536041 -0.16215797 -0.56783141 +H 11.18933220 9.14711580 13.52830640 1.06734237 -0.55149389 1.46739214 +H 7.26578960 8.95079620 12.84944320 0.14646885 -0.16981591 0.29522848 +H 8.32647640 8.77270740 11.48407240 0.36311270 -0.41387225 -0.44459107 +H 11.36822420 10.09696160 5.25399620 0.65895288 -0.22685531 -0.92912940 +H 10.28104740 11.10691920 6.09045980 -1.68441484 2.34998445 -0.29171070 +H 8.74145160 10.11865100 7.69411860 -0.38986893 0.25121328 -0.10077580 +H 8.93388400 8.42630360 7.91998680 -2.21487077 -3.70285484 0.49667095 +H 12.61327940 9.69317180 7.32737340 -0.05633131 -0.11499902 0.22416013 +H 12.42733380 11.38038720 7.12182700 1.41982900 2.81023143 -0.17341737 +H 9.98019320 9.75975380 9.74403740 -0.93448098 -0.14081831 0.63917281 +H 11.08597320 8.67626560 8.97066840 -0.22855810 -0.53124116 -0.26809063 +O 9.21757220 8.94037180 13.30211060 1.25509371 -1.10486802 2.83167462 +O 9.33393400 11.20872000 11.69211020 4.19886715 1.74381953 -1.19665508 +O 11.20520840 10.62022240 8.57373380 1.36237187 2.22943774 -0.98479922 +O 10.10610940 9.15114640 6.46483160 -0.93349847 -1.39582774 0.23117383 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=3.0 energy=-156.62629862 stress="-0.0018289131996801137 0.0008999491949146285 -0.00022904724437731606 0.0008999491949146285 -0.00040431035604336293 -0.0004534704792017397 -0.00022904724437731606 -0.0004534704792017397 -0.0017925114139825554" free_energy=-156.62629862 pbc="T T T" +C 11.97349660 10.92199820 7.83244600 -2.19523811 -2.31594966 1.92552042 +C 11.89287800 9.36989780 7.81915920 -2.07058116 2.54358183 1.44478851 +C 9.58503740 11.01514580 7.72121360 2.73699044 -3.08136979 -3.85144425 +C 9.58445000 9.44087080 7.70090280 -1.37384287 2.74392348 -2.01697654 +C 9.20142780 9.46323420 12.61810720 1.64040511 0.60477044 -3.01705760 +C 8.22221540 9.97826380 13.47418620 -4.57107808 1.59497140 3.34655800 +C 9.90299280 10.54588440 11.74240800 -1.84864481 -1.63577362 0.36716249 +C 7.53073100 8.98075740 14.50185100 5.72596569 -1.82281281 -4.51660604 +H 12.82709300 11.25566980 7.37213900 2.45959037 0.92852817 -1.21918378 +H 11.90371540 11.27601080 8.87515820 0.42767308 -0.07948879 0.25875016 +H 9.46455240 11.37283220 8.65471880 -0.28685206 1.45717805 3.60999919 +H 8.85474440 11.37120900 7.04494280 -0.97935966 0.66778090 -0.82794194 +H 11.99603180 8.99609620 6.86200080 0.08393263 -0.96118107 -2.45252180 +H 12.60836480 9.00375080 8.44705540 2.16957123 -1.37390759 1.83709492 +H 8.67897280 9.12496840 8.11656000 -1.77968989 -0.81115156 1.06815190 +H 9.56731920 9.07436280 6.65663280 0.16346901 0.18903155 -0.24110419 +H 9.96467100 8.98579340 13.11724620 2.13236947 -1.23532455 1.61992940 +H 8.81989360 8.70878040 11.97383080 -0.66075934 -0.95178232 -1.05411958 +H 7.36654060 10.46657180 12.93649860 0.41306174 -0.20643944 -0.09378361 +H 8.58913380 10.79152900 14.10235960 0.45315814 0.41263317 0.16530171 +H 9.17514060 10.95556040 11.07765740 -1.17221121 0.76670481 -0.71209468 +H 10.25474800 11.31547320 12.35741300 0.61913559 1.51291940 1.29402991 +H 7.09806340 8.19479380 13.93079140 -0.75343593 -0.99855016 -0.62568517 +H 8.34407000 8.50004200 15.05733260 0.03866897 -0.04142765 0.38459436 +H 6.87761000 9.36065020 15.09880780 -4.17243853 2.80742868 3.80700365 +H 10.73890220 9.56381760 10.25092640 -0.50377138 -0.42942214 -0.60563781 +O 10.60920160 8.93940760 8.39844680 3.07598209 -1.07101288 1.29974363 +O 10.89251600 11.41466260 7.13397660 -2.42317945 1.22480790 -0.79431729 +O 10.96214960 10.08164200 11.03173940 2.65110894 -0.43866575 -0.40015396 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=3.0 energy=-155.2258975 stress="-0.001597562307907071 0.0004592744148473347 -0.0011855525884852558 0.0004592744148473347 -0.001439696266974763 0.0004991755962589565 -0.0011855525884852558 0.0004991755962589565 -0.0030107272864782026" free_energy=-155.2258975 pbc="T T T" +C 11.85428220 10.88125960 7.46535860 -1.39803528 0.91760087 1.00785586 +C 11.88218240 9.38363260 7.41892140 -6.53685841 3.96113019 -2.18918603 +C 9.51085940 10.90857660 7.56381880 0.77909024 2.21945169 1.46051477 +C 9.52410080 9.46185120 7.50423040 -0.96667225 -0.18587330 0.57052993 +C 9.11812280 10.08946440 12.52280040 2.38263144 -2.77895288 4.64073807 +C 10.25875240 9.05987180 12.24062940 -1.90201822 5.80802424 -6.21395852 +C 8.07801400 9.44854520 13.46617060 0.11087876 2.79471083 -3.84271703 +C 11.36036720 9.79533340 11.34994380 1.82506364 -4.28548900 9.71106417 +H 12.63524240 11.31268000 6.93041960 1.61470639 0.83171151 -1.37733616 +H 11.97078340 11.25437280 8.49194720 -0.08934178 -0.10641083 0.43231551 +H 9.51258980 11.30749300 8.59448660 -0.06790366 -0.35231761 0.54286749 +H 8.71431900 11.42148620 7.10826580 -1.81349587 0.20463082 -0.90280386 +H 11.82021960 9.13109440 6.41134820 0.30627793 -0.92234755 -2.39831756 +H 12.62982920 9.00817060 7.86745920 5.67119529 -2.96498308 3.47304882 +H 8.64672180 9.09532100 8.03130800 -0.14504681 -0.50749773 0.53854831 +H 9.37844160 9.19966420 6.50028340 -0.08832309 -0.84961996 -2.22695521 +H 9.55776400 10.92523100 13.05662480 0.16105899 0.58913440 0.24796145 +H 8.69225000 10.43595140 11.69353320 -1.87113717 1.35406089 -3.85797009 +H 9.85259680 8.34058680 11.61335960 -0.96722367 -1.94107064 -1.30208916 +H 10.59669040 8.63058380 13.02976320 2.55567377 -2.56383123 5.45477843 +H 7.66240420 8.63321460 12.99183880 -1.04500952 -2.46481720 -1.33946794 +H 8.49458060 9.14206500 14.31065760 2.18315730 -1.42893199 3.98738325 +H 11.07443620 10.17949840 10.56245320 -3.32781238 3.90873079 -7.82422830 +H 11.85490240 10.48634080 12.01953320 0.20063172 0.83813381 0.10859646 +H 12.10543900 9.08185820 11.15702300 1.35036947 -1.28515725 -0.68789606 +H 6.59481840 10.65510680 13.07943600 -0.38076198 0.20527661 -0.82393504 +O 10.68290700 8.92242960 8.02635780 0.55538992 -1.55882592 1.63036624 +O 10.62165780 11.48586460 6.93186460 2.16050568 -0.67876221 -0.56450587 +O 7.08827080 10.33397020 13.82931260 -1.25699046 1.24229172 1.74479805 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=3.0 energy=-156.61163769 stress="-0.0013004582908965638 0.0002700665110092212 0.0008013599957281314 0.0002700665110092212 -0.0005935383263333161 -0.0005712039971866753 0.0008013599957281314 -0.0005712039971866753 -0.002115895436239285" free_energy=-156.61163769 pbc="T T T" +C 11.88443040 10.96860340 8.20152980 -6.01998695 -2.01292338 1.15559054 +C 11.77462240 9.48391060 8.35379720 -1.08816865 -1.09293151 -0.79723478 +C 9.48464860 11.01557220 7.96068840 0.53735872 -1.49970767 -4.95037853 +C 9.44053020 9.56057160 8.00435560 -0.45027604 -2.13290331 2.22065342 +C 8.95588320 9.79521380 12.21255640 -1.32591656 -1.07161216 -1.97345417 +C 9.74113100 8.57925160 12.44502280 1.76923406 -2.78990639 -0.05711980 +C 9.71933000 11.01470600 11.86489540 -0.43644620 -0.70625926 0.20008584 +C 8.99589460 7.28950080 12.95605500 1.97313484 1.12898878 -2.65338062 +H 12.73309240 11.24855000 7.78420220 3.94006558 1.56687943 -2.34298787 +H 11.75466260 11.36752400 9.17211080 0.10214568 1.01851066 1.51992883 +H 9.33470260 11.42187820 8.83840800 -0.96776864 2.35355804 4.99640723 +H 8.74990920 11.36543500 7.22320840 -0.30953899 0.18681650 0.11488163 +H 11.95662820 8.97353720 7.40117480 0.04937085 -0.00152150 -0.50752175 +H 12.47303560 9.08439060 9.02877380 1.31657766 -0.48682576 1.28523426 +H 8.52575300 9.15976920 8.45817360 -0.33108411 0.19202820 0.14099640 +H 9.52611400 9.06618660 7.07579440 0.17168974 -0.31976314 -1.84755913 +H 8.22792420 9.54199240 11.41010620 0.12572459 0.31510055 -0.12621400 +H 8.35100000 9.91892220 13.04402240 -1.50592851 0.76752673 2.18997805 +H 10.53947780 8.73790780 13.16494720 0.44436060 0.39439902 0.52060213 +H 10.30340580 8.27048460 11.53159660 -0.29994867 0.26794867 0.08590300 +H 10.31055840 11.24876380 12.70568940 1.08592117 0.81662972 1.53392848 +H 10.40103380 10.73587960 11.11363280 1.05726168 -0.11758375 -1.54274866 +H 8.55686080 7.46169860 13.84933780 -1.60486316 0.61763380 3.26577724 +H 8.24850760 7.03047960 12.25709960 -1.25201264 -0.42821638 -1.04143571 +H 9.63805520 6.42369520 13.04863560 0.60948807 -0.23500084 0.01646427 +H 8.36537660 12.30341520 12.04576400 -4.25533639 1.69109558 4.50502857 +O 10.48610660 8.99490420 8.84939360 0.56658175 1.25666278 -0.28909729 +O 10.71219940 11.40414460 7.41020600 2.45708086 1.00226597 -0.66609813 +O 8.94442140 12.08119500 11.42183000 3.64127967 -0.68088936 -4.95622945 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=3.0 energy=-156.06521899 stress="-0.0016054828890934721 1.838239281340536e-05 0.0004406292170506749 1.838239281340536e-05 -0.0011236568219932424 -0.0001639760477024182 0.0004406292170506749 -0.0001639760477024182 -0.002583273926399813" free_energy=-156.06521899 pbc="T T T" +C 11.85344020 10.86344500 8.40612680 0.46024879 -3.13385225 -6.58220058 +C 11.84940680 9.29928760 8.36030200 -3.97852345 4.00665865 3.46926187 +C 9.57014360 10.77084000 7.82066520 0.49898891 1.31006062 0.24475683 +C 9.52709300 9.32198540 7.90342400 2.69607309 1.17306576 -1.06620453 +C 9.42812420 10.03235700 12.23383380 -0.25822410 -1.38096226 1.90082034 +C 9.30332000 8.58083180 12.85300140 -3.63463896 2.16856472 -1.31727591 +C 8.17863560 10.77828780 11.83254640 0.56749107 -4.65125723 -0.69323662 +C 10.53374940 7.89841200 13.19114200 -1.55187763 -1.05980986 0.56376312 +H 12.80547940 11.18227240 7.96183080 0.02815683 0.39363715 0.13255555 +H 11.70007700 11.23750920 9.30490780 -0.87920777 1.80764032 4.61671820 +H 9.31383920 11.24099100 8.73699140 -0.59848409 0.36936279 1.78015623 +H 8.91517820 11.19236720 7.13361660 -1.72155437 0.55945438 -1.72615399 +H 12.07974040 8.91562260 7.48251460 1.12143412 -1.65551554 -4.67523029 +H 12.48928480 8.97321360 9.08155600 1.89339466 -1.37095305 2.34221874 +H 8.65903240 8.99784800 8.26150960 -4.09101345 -1.50423638 1.51415403 +H 9.70794200 8.92715920 6.94715880 0.07521383 -0.89357540 -2.06155610 +H 9.97108540 10.61589500 12.94721240 0.50964421 0.82155354 0.87671819 +H 10.06800200 9.92936460 11.42900760 1.54019655 -0.11681142 -2.33667714 +H 8.65212160 8.02583060 12.13128740 0.48973610 -0.15111275 0.18688436 +H 8.62687120 8.71135040 13.70737860 0.01400362 -0.14016060 0.45689218 +H 7.68954600 10.16241540 11.05347540 -0.24579860 -0.14030933 -0.36219719 +H 7.52490680 10.75773380 12.62819280 -1.85779811 0.10578175 2.20989658 +H 11.07224580 7.73583500 12.34810280 2.07877111 -0.61430196 -2.87127248 +H 11.09978560 8.44167580 13.84420700 1.78784298 1.61660394 2.06957303 +H 10.33075140 6.94188080 13.62524600 -0.14456999 -0.94411819 0.51241427 +H 9.04841080 12.11263960 10.78810060 0.01919422 -0.02762768 -0.05367052 +O 10.50059340 8.87640480 8.76016660 2.40130898 -1.20998863 1.67349554 +O 10.81198240 11.29440400 7.44415800 2.07648583 0.14415322 0.39872854 +O 8.36185300 12.02746020 11.47126760 0.70350561 4.51805571 -1.20333225 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=3.0 energy=-155.49196196 stress="-0.0013933147388490467 0.000712925956583775 0.0004835288631369349 0.000712925956583775 -0.0007351356365516628 -7.513753380066798e-05 0.0004835288631369349 -7.513753380066798e-05 -0.0028437719792247266" free_energy=-155.49196196 pbc="T T T" +C 11.87003700 10.93375080 8.40275520 2.80666219 -3.16760155 -6.12811590 +C 11.88642240 9.37339620 8.09713860 -3.39070663 3.43904368 9.59886125 +C 9.64762680 11.00581500 7.81391340 0.92456832 -2.38954758 -0.17966554 +C 9.57825080 9.45504360 7.59652400 -0.10414452 3.48832241 7.54549741 +C 9.02944100 9.60867360 12.66804600 4.40515877 0.87639990 -3.95691235 +C 10.11001240 10.75656660 12.63232200 1.65412894 -4.90989784 2.41848960 +C 8.44495380 9.47119560 11.32334440 -1.83824267 -0.17683645 -0.56879180 +C 10.85784980 10.78569180 14.00876600 -3.21623600 -0.51201891 -0.85462798 +H 12.83697520 11.31768220 8.01064700 0.02396502 0.08499626 0.58497278 +H 11.71528200 11.17606740 9.34473840 -0.78506661 0.92846644 5.01988872 +H 9.34821320 11.25883920 8.80643100 -0.19737185 0.08606418 1.38231843 +H 8.93852260 11.41985340 7.18736140 -1.33358735 1.51313099 -1.85901258 +H 12.11998060 9.13903560 7.22112080 1.93176028 -1.81612904 -7.90891279 +H 12.53684920 8.94814440 8.82996640 0.75176138 -0.80644219 0.53948746 +H 8.67096140 9.09732440 8.01140480 -1.51205764 -0.44931277 0.07793035 +H 9.71560720 9.20304640 6.68737260 1.03220583 -1.86990325 -6.85243323 +H 9.50621140 8.68719020 12.86143080 0.82399688 -1.34649617 0.68784308 +H 8.35068940 9.78823840 13.34892060 -3.77946246 1.08661864 3.84590669 +H 9.68892860 11.63343240 12.40215920 -1.71274470 3.71395502 -0.81657733 +H 10.86561920 10.51110560 11.88880840 0.10678445 -0.07436359 -0.54721001 +H 7.98070940 10.37718060 10.96811480 -0.41590315 1.17838674 -0.01134383 +H 9.10366700 9.22401640 10.54594220 1.83632855 -0.37177141 -0.93713614 +H 10.13130440 11.02475020 14.79606520 -0.05168320 -0.10056615 0.21435548 +H 11.34646320 9.87628720 14.25851980 0.44837746 -1.17578450 0.09486425 +H 11.53674860 11.54071220 14.00310480 2.40031515 2.46084951 0.06669408 +H 6.81750460 8.56235420 11.81630520 -2.40226810 0.38154779 2.18765580 +O 10.54154420 8.88998140 8.48164620 1.56749970 -0.61717766 -0.61729704 +O 10.95305880 11.48061700 7.53876980 -1.72273682 1.59054620 -1.18430439 +O 7.47227200 8.43214020 11.18542460 1.74869881 -1.04447868 -1.84242447 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=3.0 energy=-155.70862279 stress="-0.0016503734954512702 -0.00013565578050407165 -0.00037199302015929154 -0.00013565578050407165 -0.0009673400422146517 -0.0002608203393901378 -0.00037199302015929154 -0.0002608203393901378 -0.0028666300271606112" free_energy=-155.70862279 pbc="T T T" +C 11.83788860 11.03231900 7.84230420 -1.54805062 -3.21132668 -8.31782549 +C 11.84012860 9.51386660 7.62361780 -2.74767843 1.04898673 -0.52092973 +C 9.55404740 11.03887240 7.63232320 -2.52090400 -3.56450124 1.67348407 +C 9.48786260 9.46945780 7.45566480 0.53869956 3.65280429 8.63401837 +C 9.36004100 9.58336620 12.75762140 -1.80239817 1.50186853 0.34510848 +C 10.13084460 9.86568460 11.53586820 -2.33141281 0.56637784 -0.99541707 +C 7.90150920 9.99958080 12.72931160 -0.97743336 -0.18391488 -0.23571504 +C 11.49736480 9.47757520 11.61216760 2.13201742 -1.40677341 -0.78636582 +H 12.65710580 11.40111040 7.29307000 1.32878405 0.95345644 -0.61006771 +H 11.84663160 11.28146620 8.75489400 -0.13350159 2.03675705 7.37730440 +H 9.40307280 11.27576300 8.68335860 0.00713624 -0.02835515 0.91967112 +H 8.72442400 11.42122360 7.14945560 -2.06032180 1.21697765 -1.44138443 +H 11.92705200 9.21101280 6.56795080 0.01745882 0.39037964 -0.24054052 +H 12.61798740 9.08485560 8.12775400 2.26552642 -1.41666907 1.69220264 +H 8.65087020 9.07430940 8.00637680 -0.83988863 -0.21681921 0.11961093 +H 9.47684180 9.22941240 6.55014420 -0.00983811 -2.22351218 -8.15921381 +H 9.36050160 8.59625860 13.02238280 0.21451179 -3.23390508 0.50729722 +H 9.76844280 10.06217940 13.60211700 1.04495469 1.04138904 1.39713255 +H 10.04231940 10.91889820 11.31810860 -0.03634196 0.91003270 -0.25308941 +H 9.64325020 9.36522920 10.69874780 -0.16019032 -0.19426392 -0.45131378 +H 7.80604660 11.04869520 12.46857680 0.06386023 0.77703330 -0.10280753 +H 7.35754940 9.46754020 11.94004460 -0.02034365 -0.21995269 -0.13349410 +H 12.04210380 9.92398400 12.37414200 1.01313334 1.27045392 1.98125076 +H 11.65694580 8.42835980 11.77107220 -0.17879490 -1.12854523 0.14909149 +H 12.07867960 9.68223880 10.73881160 0.34548397 0.32959585 -1.16310610 +H 7.49521720 10.16746320 14.58715920 3.14726362 3.56448549 5.68571347 +O 10.60852020 8.94602140 8.15821020 1.23039372 -0.51095700 -0.15079728 +O 10.64917140 11.55019660 7.13209520 4.46027057 1.87579133 -0.98580587 +O 7.11498840 9.74617860 13.92674640 -2.44239610 -3.59689402 -5.93401182 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=3.0 energy=-156.16171806 stress="-0.0016466656520569298 0.0006665047074939816 -0.0013415566998641853 0.0006665047074939816 -0.0012538940925232605 -0.0005533948120883728 -0.0013415566998641853 -0.0005533948120883728 -0.0017709529855598804" free_energy=-156.16171806 pbc="T T T" +C 11.85501100 10.89538320 7.47690700 1.00492070 -2.04959914 -0.15590667 +C 11.81895960 9.35994080 7.53039480 -2.02032039 1.78633598 -1.00523902 +C 9.49306480 10.96177640 7.57923160 3.30025416 -1.36964751 1.76201275 +C 9.52587400 9.41179660 7.64236340 -3.38419576 2.48804250 -0.71851480 +C 9.02797700 9.90907880 12.23965680 2.99877775 1.77001510 8.59078051 +C 10.55757900 9.76750060 12.57046600 -2.19668786 4.60400917 -3.94158215 +C 8.17899100 9.38114080 13.45508600 2.11127554 -0.56347431 -1.67524431 +C 11.43245780 10.38745020 11.43784560 -4.68895589 0.85180991 0.51092005 +H 12.69241280 11.24160880 6.89182580 0.68486307 0.13505887 -0.47873008 +H 11.97665400 11.25877520 8.45305040 0.33605088 0.72894086 2.15249565 +H 9.54301880 11.33349120 8.62914360 -0.16223877 0.09036372 -0.18287892 +H 8.66735480 11.35020980 7.08817440 -1.61343791 0.88579123 -1.30698294 +H 11.83319460 8.98348900 6.52124120 -0.15513759 -0.41612232 -0.98755869 +H 12.64317440 8.99456740 8.01195200 2.18444855 -1.22086499 1.74070977 +H 8.66157720 9.06902680 8.21754960 -0.30866318 -0.12994523 0.25636761 +H 9.39270460 9.06085640 6.64896360 -0.26380528 -0.61285992 -1.73317684 +H 8.80724600 10.92248020 12.20471740 -0.49786815 2.34935763 -0.44098467 +H 8.78793040 9.48186280 11.43639000 -1.96364714 -3.77300201 -6.77781218 +H 10.76961140 8.82687980 12.67835120 1.39924248 -5.80646713 0.62177679 +H 10.78464540 10.25799820 13.43989100 0.41645161 1.39701257 2.64129828 +H 8.42024160 8.33063460 13.59351700 0.22297585 -0.84193123 0.15665879 +H 8.43765440 9.86549860 14.36701540 0.53688921 0.76283785 0.93621570 +H 11.17828600 9.91552180 10.52458420 -0.13276773 -0.71469016 -1.30449095 +H 11.17412880 11.45497040 11.30041560 0.12588244 -0.09716835 0.15103518 +H 12.40430320 10.29855900 11.62275000 4.43378745 -0.38723029 0.81407148 +H 6.53312600 9.13811160 12.52170920 -0.67198246 -0.95241823 -1.66558801 +O 10.62043560 8.92887980 8.19022160 3.73660098 -1.53879199 2.10036656 +O 10.73481240 11.39503200 6.91397120 -3.35506165 1.23551843 -1.44050446 +O 6.84347360 9.56543220 13.29360560 -2.07765090 1.38911896 1.38048559 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=3.0 energy=-154.88565089 stress="-0.0024357504655456775 0.0010144166809702084 -0.00032421371230634304 0.0010144166809702084 -0.0020807695023881854 0.0016065746601112807 -0.00032421371230634304 0.0016065746601112807 -0.002126861493147061" free_energy=-154.88565089 pbc="T T T" +C 12.03928780 10.94884180 8.27711120 -0.63621005 -0.27045414 -0.95012837 +C 12.23111180 9.70980980 7.55329800 -1.55710872 -2.27621883 -0.66086583 +C 9.71621700 10.71189620 8.04378020 3.34868551 -1.38306763 0.06330355 +C 9.91557800 9.41378280 7.25371100 -0.22336669 0.51108426 7.21687050 +C 9.24549600 9.75549760 12.53537500 -5.91775179 -4.10391171 3.82224829 +C 8.29423200 10.54774780 13.52392280 3.53204716 0.28312746 0.03875343 +C 8.34450520 8.94513500 11.55098880 4.68392891 0.23634406 -0.28378685 +C 9.05642760 11.29857800 14.65196980 1.03543224 -3.49036005 -4.24187666 +H 12.81332400 11.60915480 8.06987620 1.89924085 1.50909895 -0.34351172 +H 12.00050600 10.76146260 9.29102680 0.03084742 -0.51778923 2.94212257 +H 9.59067720 10.51875020 9.09377300 -0.03777452 -0.45398526 0.91308307 +H 8.91000760 11.20740580 7.70595100 -2.98245061 2.20610319 -1.38834877 +H 12.35033240 9.83499820 6.50268040 0.15005351 0.61131770 -1.42392962 +H 13.06396080 9.14567520 7.86086560 1.33303730 -0.90097165 0.82043999 +H 9.14720080 8.75381580 7.53626380 -1.53603469 -1.09833268 0.21604619 +H 9.92532560 9.57120460 6.31437600 0.06005576 1.29422492 -7.25515159 +H 9.85939760 10.35184200 12.08973140 3.88658475 3.75042698 -3.06171804 +H 9.77083160 9.01420580 13.14191820 0.51098914 -0.07806857 0.13069468 +H 7.62374940 9.91852440 13.98331940 -1.83468376 -1.94808207 0.99936733 +H 7.74913880 11.23506140 12.96808000 -1.25285652 1.57943051 -1.29441774 +H 7.76378640 8.22007040 12.01152440 -1.16815097 -1.70844104 1.30322837 +H 7.72022880 9.60273000 11.07273880 -1.71023503 1.73232065 -1.64150725 +H 9.58860660 10.61102160 15.21721000 0.95736096 -1.64936695 1.56694114 +H 9.79763680 11.86166680 14.20345360 1.70096742 1.78158043 -1.04117291 +H 8.48133880 11.85212160 15.20671620 -3.43840958 3.21929525 3.26100402 +H 9.77615400 7.86653400 10.83505660 10.21116988 -8.38784174 5.96845069 +O 11.06892480 8.79525600 7.69724240 2.55387332 -0.31353592 0.54281684 +O 10.88249500 11.57270240 7.86889200 -2.36332090 1.06227400 -0.66403848 +O 9.19816640 8.33939440 10.51147460 -11.23592027 8.80379910 -5.55491682 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=3.0 energy=-155.52072492 stress="-0.0018008508628463943 -0.0008976725358043622 0.0015563775476606931 -0.0008976725358043622 -0.00023299848790303855 -3.630614081171344e-05 0.0015563775476606931 -3.630614081171344e-05 -0.0030121585519018957" free_energy=-155.52072492 pbc="T T T" +C 11.84235080 10.87412260 8.47180040 -3.14173925 -2.20518795 -1.47742847 +C 11.77191540 9.33273220 8.36017040 3.45787332 2.23700243 -1.70198812 +C 9.51018880 10.93563300 8.19718940 -0.22418892 -0.13679924 -3.88277334 +C 9.48708300 9.50215460 8.05778620 1.06361215 -3.16984440 0.23440855 +C 9.52975840 10.00925540 12.15350780 -3.02355761 -2.03869090 -1.07429903 +C 9.42865000 8.47277140 12.45348620 2.47877029 1.92318642 -4.17797639 +C 8.11011300 10.57936560 11.88391020 4.73249229 3.66033272 2.02691137 +C 10.80412240 7.89019440 12.48902500 1.50071405 -0.75015602 1.21915214 +H 12.69578680 11.24130180 8.06111320 2.65749243 1.28015648 -1.45814478 +H 11.76251800 11.16175600 9.46628740 -0.24831004 0.71812147 2.38485380 +H 9.34757620 11.22165460 9.14452940 -0.79986630 1.25443953 3.99736491 +H 8.76399440 11.36338660 7.51746320 -0.49487131 0.16293667 0.15449493 +H 11.99303700 9.04614220 7.30787260 0.04096551 0.10804758 -0.22440691 +H 12.56475600 8.91710260 8.95118580 0.83695930 -0.49048302 0.66362524 +H 8.61745860 9.04022620 8.45434540 -1.10727087 -0.46822391 0.85818433 +H 9.54204260 9.10101060 7.04014880 0.19695583 0.46722676 -0.54941511 +H 9.98741900 10.49941720 12.93559620 1.03331901 1.34475681 2.05015921 +H 10.09752940 10.16710460 11.27140380 0.93529348 0.00086904 -1.11058367 +H 8.93982580 8.00434580 11.59943720 -0.56886656 -0.14976772 -0.19909730 +H 8.91247380 8.29208560 13.29073520 -2.14488289 -0.71634559 3.46691691 +H 7.65256260 10.11509540 11.14824200 -2.23909792 -2.42641708 -4.09704692 +H 7.54814300 10.46171400 12.73750120 -1.58624280 0.00410635 2.24603052 +H 11.40556680 7.99925180 11.58610280 -0.21639245 0.26350771 -0.52062524 +H 11.44088180 8.33017980 13.29347400 -0.31968281 -0.02012339 -0.14362267 +H 10.81468060 6.80786720 12.69870300 -0.17945050 -0.06089216 0.02413634 +H 8.61203980 12.16861340 10.95286600 8.78619424 2.65460190 -13.68310881 +O 10.62894480 8.85076200 8.77756080 -4.91150158 -0.94577222 1.17328580 +O 10.70658220 11.41418720 7.71220600 2.67238382 1.16715916 -0.18447655 +O 8.18503300 12.03424720 11.61793060 -9.18710391 -3.66774743 13.98546925 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=3.0 energy=-155.93700493 stress="-0.00181946759936144 0.0002924552473909124 -8.056657944212589e-05 0.0002924552473909124 -0.001778213870439221 0.0008189173359332046 -8.056657944212589e-05 0.0008189173359332046 -0.0017762034990743013" free_energy=-155.93700493 pbc="T T T" +C 11.96461200 11.02177960 8.43964860 -6.71097408 -4.60301025 0.88388034 +C 11.97238340 9.53842900 7.97488540 0.79430270 3.07752656 -0.91273839 +C 9.65496580 10.98818380 7.79759220 1.26170268 6.09240412 1.31358942 +C 9.73057060 9.70692760 7.37986260 1.54301032 -6.13163033 -2.30052284 +C 9.34749380 9.77862700 12.06788040 -0.66288158 -2.16030034 3.46067542 +C 8.39837920 8.55825440 11.95144680 2.18545335 1.56343734 -0.63588757 +C 9.11866280 10.54520240 13.38771460 2.24737997 0.78996537 -2.74999160 +C 8.61121360 7.82441980 10.70533960 -0.31406836 -0.82503380 -2.01641366 +H 12.79054260 11.46856280 8.30069400 6.36040417 3.43403807 -1.15639962 +H 11.67855540 11.01489100 9.48808680 0.11745769 0.04205530 0.90068355 +H 9.32940100 11.09641260 8.79836100 -0.52258410 -0.10236023 1.78532637 +H 8.98673740 11.62166100 7.23416820 -0.43517257 0.24130813 -0.67128011 +H 12.31706660 9.52435900 6.95530860 0.45821593 0.03938301 -1.21853493 +H 12.64623020 9.02122300 8.54006920 2.11556732 -1.72423038 1.79737910 +H 8.82571060 9.14245380 7.50669700 -0.81734685 -0.41654562 0.36307048 +H 9.96376740 9.59869600 6.30255440 0.12400128 0.23389251 -0.12990162 +H 10.36306200 9.43899660 12.06882940 1.01380120 -0.35704523 -0.11871934 +H 9.22478080 10.39947340 11.27824360 -0.51672811 2.22836856 -2.82091897 +H 7.41786480 8.87038420 12.01894820 -2.58383255 0.92516718 0.17945701 +H 8.55801540 7.91686900 12.75157920 0.43578236 -1.37797544 1.99916393 +H 8.14273040 10.85939520 13.42387060 -2.93891377 1.00281034 0.12360202 +H 9.26762380 9.92554420 14.20718640 0.70449442 -1.21520399 1.83742806 +H 8.42197000 8.41567200 9.80386520 -0.14320138 0.38662347 -0.11229734 +H 9.60742460 7.45704200 10.54415060 1.01169280 -0.18905629 0.19309155 +H 7.97837160 6.94623880 10.58044960 -0.41063247 -0.33193015 0.20358552 +H 9.86875740 12.24433040 12.85703880 -1.58482314 5.76063473 -6.77770654 +O 10.77696480 8.93537880 8.08362160 -3.31619405 -0.69513757 0.31550898 +O 10.95209220 11.69743960 7.73314500 -0.97104341 0.51499199 -0.95968633 +O 9.99909900 11.68528000 13.48989060 1.55513025 -6.20314708 7.22455712 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=3.0 energy=-139.51932263 stress="-0.002727630320693293 8.577817090563803e-05 -0.0005053182086727402 8.577817090563803e-05 -0.00026346933572730865 -0.00044460877830330156 -0.0005053182086727402 -0.00044460877830330156 -0.0014748941217355204" free_energy=-139.51932263 pbc="T T T" +C 11.03788800 10.62730900 11.89242420 0.25086152 -1.29892149 -2.54992709 +C 11.05832640 9.09498920 11.82088820 -1.68629946 0.98828148 0.09263734 +C 8.70604440 10.63252460 11.89882620 1.30830617 -1.98712816 -1.47238238 +C 8.71311440 9.12425880 11.79950700 0.22275870 0.65987160 -1.27097332 +C 10.28284540 10.29774080 6.52313780 -7.51370817 5.01314360 4.47757281 +C 10.10231180 10.07703880 8.08010740 2.10853471 -4.11140747 -4.20159482 +C 10.26880260 11.85541720 6.28700980 -0.35638571 -4.16748964 -0.89832536 +H 11.91641620 11.03715000 11.37194480 -0.10268431 0.09810888 -0.24210273 +H 11.10143640 10.92673880 12.87297160 0.05183541 0.87757547 2.93745213 +H 8.64191360 10.93390780 12.88111440 -0.19451003 0.80971813 2.83752410 +H 7.92212200 11.00648380 11.35009180 -2.30519136 1.12383781 -1.34281735 +H 11.10324780 8.76843440 10.78964200 0.01275428 -0.24831556 -0.69902747 +H 11.88117640 8.69955640 12.36725700 0.79814673 -0.55333799 0.73761525 +H 7.89285140 8.70632640 12.29681660 -1.76877759 -0.70632666 0.88245480 +H 8.70394540 8.77293280 10.75129760 -0.20278240 0.28813270 -0.30594702 +H 11.04015940 9.86795380 6.15516720 6.13553075 -3.45072999 -2.65861523 +H 9.35457140 9.91107120 6.09101640 -0.05021697 -0.26787925 -0.45311677 +H 10.96684420 10.40998860 8.51345540 2.38437040 1.00118110 1.58226090 +H 9.30978480 10.52867980 8.49872700 -3.27364409 1.76110380 1.35978167 +H 11.06689320 12.28486120 6.71285060 3.31767836 1.74082882 1.76096571 +H 10.30156140 12.03626900 5.26916100 0.18219830 0.51841370 -2.49044975 +H 9.42741520 12.31007760 6.63639800 -2.73621023 1.16880479 1.27929622 +H 9.45025280 8.26823140 7.93615180 -7.61702881 -4.03330023 -4.66039904 +O 9.81880180 8.59497200 12.41983100 2.50543315 -0.77506884 0.94851649 +O 9.85653960 11.14995920 11.28770160 1.10326030 0.72072257 -0.57289779 +O 10.10788740 8.62185880 8.33948440 7.42577038 4.83018084 4.92249871 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=3.0 energy=-139.50712088 stress="-0.0018648074383385736 0.0008176199820878076 -0.000914289199444546 0.0008176199820878076 -0.0012310285547764248 -0.0007450317115499879 -0.000914289199444546 -0.0007450317115499879 -0.0020028371518726385" free_energy=-139.50712088 pbc="T T T" +C 11.01651560 10.63277620 11.92608700 4.52977707 -0.70116890 1.98881711 +C 11.11579760 9.19340920 12.22181560 -0.40206440 -1.93592426 1.81540975 +C 8.72770040 10.49106040 12.02558600 0.78674718 1.13437663 -2.35067756 +C 8.80575780 9.05498620 12.29442220 -2.20170885 1.44724534 -0.76737343 +C 10.42338120 10.04495400 7.74600820 -0.52793660 -1.32449518 2.30545239 +C 9.85053760 10.57520580 6.49544960 6.15394620 -1.20391036 -1.68651974 +C 9.62019080 8.84063880 8.35987600 -0.34992230 2.20871794 -4.08944225 +H 11.90367900 10.91060400 11.33605880 0.12994236 0.15441233 -0.23845882 +H 11.13536100 11.14438820 12.87445520 0.03640612 0.72144615 0.97746962 +H 8.70405120 11.06501220 12.88435020 -0.02276465 1.27794942 2.51489072 +H 7.88889220 10.82543400 11.43098480 -0.45855048 -0.16463762 -0.55420898 +H 11.16627640 8.59667360 11.34515400 0.00115587 -0.68516599 -1.51067624 +H 11.97926100 8.85821300 12.83803420 -0.36359187 0.51760736 0.02724475 +H 7.97913980 8.77236160 12.87704960 -1.66318287 -0.54810657 1.10084013 +H 8.73145200 8.54709040 11.39907880 -0.36591563 -1.50104052 -2.74253762 +H 11.43743700 9.71443920 7.66276580 1.04086936 -0.20599889 -0.60093855 +H 10.45995380 10.79265180 8.53646420 -0.12090642 0.61882970 0.24696238 +H 9.90959580 9.78637720 5.73257180 -0.19855116 0.06940515 -0.21593437 +H 8.93212340 10.86302180 6.61651580 -5.73276139 1.86741092 0.60596437 +H 9.53827000 8.06441080 7.61899640 0.00152691 -0.74960890 -0.51805541 +H 10.00406000 8.46365500 9.19988880 1.90124194 -1.41781654 3.47058223 +H 8.63633000 9.15792640 8.56354160 -1.63956985 0.48647099 0.41006815 +H 10.70560680 12.28899840 6.53414300 0.24419666 7.35546818 6.69183596 +O 9.89654260 8.72193000 12.93890220 5.12278211 -0.73990500 2.38466798 +O 9.93184840 10.95078160 11.29566800 -5.11798454 1.04413533 -2.64198520 +O 10.68255860 11.66064320 5.96560120 -0.78318076 -7.72569671 -6.62339737 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=3.0 energy=-139.91639046 stress="-0.0015877650859302816 0.0002118307030535344 0.0004953884544911716 0.0002118307030535344 -0.0007562015599722326 -0.00019271390306883202 0.0004953884544911716 -0.00019271390306883202 -0.0026522146402799393" free_energy=-139.91639046 pbc="T T T" +C 11.02350200 10.57113380 11.77829200 1.34801040 0.46522396 0.30872114 +C 11.03501040 9.07646640 11.63398700 0.76595898 1.64135604 2.32729650 +C 8.67121920 10.52023800 11.70227020 0.72243608 1.57535685 -2.58866663 +C 8.69161880 9.05819220 11.56690080 2.69891253 1.45257295 3.57474207 +C 10.54363320 10.95470720 7.70329740 -2.18790497 -0.22602435 -2.94361419 +C 9.87422840 9.59014680 7.46323060 1.75290855 2.51662820 -0.33084187 +C 9.84294540 12.04755120 6.83403160 1.51048168 0.27816442 7.47883959 +H 11.88021760 11.04009880 11.27993160 0.35313989 -0.01899811 -0.07344271 +H 11.04111360 10.90109760 12.83065200 0.21598144 -0.32001584 0.42665484 +H 8.58074960 10.86338160 12.67438840 -0.19889839 0.45792400 2.63862114 +H 7.84396000 11.00253680 11.14733560 0.17840009 -0.17307363 -0.20650480 +H 11.09832900 8.80572560 10.65099200 0.28439355 -0.84682743 -3.19421308 +H 11.85079140 8.67978740 12.20141140 1.06526085 -0.46157273 0.35159852 +H 7.88478880 8.67131740 12.07399900 -2.02137887 -1.34454259 1.35367696 +H 8.68919440 8.78402640 10.61284020 0.10256852 -1.45005447 -4.48568572 +H 10.53095380 11.16786840 8.71418560 -0.15370717 0.66400067 2.39861399 +H 11.53414920 10.88981600 7.37737080 2.11520912 -0.21258235 -0.52748776 +H 8.91641620 9.60579140 7.82743940 -2.90671799 0.22707098 0.97595540 +H 9.82350860 9.37564240 6.43789960 -0.19087450 -0.15586569 -2.22322167 +H 8.85985520 12.13475200 7.16043360 -2.27551514 0.17679840 0.55388686 +H 10.29553600 12.98973040 7.06074460 0.50309798 0.98964798 -0.00020120 +H 9.86532400 11.88094480 5.90140700 0.33467140 -1.45543999 -7.27623567 +H 11.33991500 8.41394100 7.82714000 3.21422831 -0.49636732 -1.26840105 +O 9.91554160 8.57203400 12.23739580 -2.93713451 -1.27551904 0.53040781 +O 9.91871940 11.12823660 11.17905280 -2.57234256 0.29867658 -0.99123533 +O 10.49251380 8.59148840 8.11754200 -1.72118527 -2.30653751 3.19073686 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=3.0 energy=-139.48198681 stress="-0.0010859680683214723 -0.0001430894178729986 0.0007892548009897912 -0.0001430894178729986 -0.002537316639890892 -0.00021977198732570598 0.0007892548009897912 -0.00021977198732570598 -0.001655332711493277" free_energy=-139.48198681 pbc="T T T" +C 10.94276980 10.49120460 12.22078480 -0.96251870 0.72482350 -2.17840293 +C 10.92241080 9.03954160 12.12422320 -0.31353810 -0.28359290 -1.54617179 +C 8.61822780 10.57493320 11.85991580 0.19622412 -2.38290098 -2.57639902 +C 8.61182820 9.06459840 11.72733960 0.54210200 -0.16544033 0.99549223 +C 11.01972800 10.49770540 7.15055860 -3.68237101 3.48700458 6.98769946 +C 9.54069980 10.03828500 7.37444580 1.56279641 4.52437035 -3.16714569 +C 11.81300800 10.23446220 8.45991620 -2.28910874 0.51591424 -2.82743915 +H 11.85434820 10.90613900 11.84820780 0.78068945 0.50585458 -0.63105236 +H 10.83920620 10.79590320 13.19626140 -0.34757830 0.85806556 2.92118496 +H 8.41142580 10.84615440 12.80745660 -0.97491270 1.03753781 3.85334470 +H 7.91157060 10.99199380 11.18885980 -1.20575346 0.58527350 -0.78825663 +H 11.13289900 8.69837720 11.11859520 0.38662471 -0.01951271 -1.02301413 +H 11.60890640 8.58008440 12.74210960 2.08051970 -0.91526775 1.61612098 +H 7.68050080 8.64032780 12.09428900 -0.20492020 -0.30187584 0.35810540 +H 8.73730000 8.75239040 10.70159260 0.13674175 -0.08418596 -0.91095321 +H 11.40919120 10.09186400 6.37572820 2.69558989 -2.90174050 -5.40000820 +H 10.97882720 11.60470600 7.04646140 0.10140273 -0.26410847 -0.34930217 +H 9.51967180 9.06495920 7.49213160 -0.24655131 -5.29224264 0.50286584 +H 9.11844400 10.48782840 8.21850020 -0.66255347 1.04437111 1.75129841 +H 11.86172340 9.23726780 8.63509160 0.16839487 -3.53594572 0.60606465 +H 12.75569160 10.56661000 8.37039820 3.79645742 1.35667124 -0.40456240 +H 11.40740180 10.66790280 9.29752940 -1.42259327 1.36355696 2.04831941 +H 8.73190180 11.17873900 6.06330480 -0.02519250 8.74681286 -1.35347516 +O 9.71887960 8.50471660 12.50553120 -3.00017590 -0.57222430 0.56688182 +O 9.83001040 11.06240220 11.45750760 2.88873252 1.00338872 -0.67661713 +O 8.73919800 10.33387400 6.20305340 0.00149211 -9.03460690 1.62542213 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=3.0 energy=-140.26156211 stress="-0.0012067769276489495 1.9938401038488057e-05 -0.00043099559126958396 1.9938401038488057e-05 -0.0006322107668093618 -0.0001141446876866074 -0.00043099559126958396 -0.0001141446876866074 -0.00203513313555399" free_energy=-140.26156211 pbc="T T T" +C 11.09524240 10.50759580 11.73250100 -0.32553765 -2.54138106 -3.86476895 +C 11.03705020 8.97610760 11.81164600 -2.23038370 1.35039832 -0.79796829 +C 8.73810620 10.48426100 11.64143860 -0.29912228 2.20353697 -1.71612993 +C 8.63872380 9.02067960 11.78417400 3.82188368 1.72022508 -4.70470009 +C 9.90679280 9.55512660 7.61735680 2.50665639 0.99662457 0.09386507 +C 10.38543240 10.97984800 7.43636100 -1.20306689 -0.41331776 0.25432946 +C 11.01941960 8.53969640 7.61581560 -0.85315272 2.31967946 -2.24051500 +H 11.95500540 10.81990100 11.16095260 0.71627865 0.21243374 -0.31239809 +H 11.11985280 10.90739180 12.64317880 0.18589846 1.80195851 4.32650281 +H 8.68560420 10.97192920 12.57567900 -0.11546710 0.59346548 1.83488152 +H 7.92661740 10.94223300 11.04279240 0.12050534 -0.30130944 -0.11682984 +H 11.10224260 8.54268020 10.81283720 -0.03267214 -0.12287048 -0.54625618 +H 11.83802040 8.61302660 12.37681220 1.15424959 -0.92341986 1.40356524 +H 7.85297060 8.73395940 12.29940620 -4.18552355 -1.54130168 2.59239248 +H 8.65807300 8.60713420 10.75010280 -0.58519967 -0.23361453 -0.08937788 +H 9.37218860 9.52884080 8.49222340 -1.39449466 -0.16953135 2.66896964 +H 9.23097260 9.34944740 6.88695360 -2.21157834 -0.77403333 -2.65556576 +H 11.00161260 11.26884380 8.23600920 1.11100445 0.35831119 1.49721723 +H 10.95906060 11.06182100 6.56437480 1.22636804 0.07689624 -1.87904864 +H 11.69913320 8.75549040 8.33534160 2.41363243 0.76414746 2.54758670 +H 10.68195180 7.60308020 7.78019100 -1.32061836 -3.42083727 0.53308093 +H 11.54453600 8.54794300 6.67635460 0.40367157 -0.03039959 -0.78808372 +H 8.77712160 11.79712980 6.68801880 -0.50465342 -0.14738622 -0.65652301 +O 9.76544200 8.58621060 12.40757420 3.04455501 -1.64550113 2.18213551 +O 9.97385580 10.98792000 11.01798680 -1.23882978 -0.58852913 -0.21390172 +O 9.36436920 11.96254160 7.42539300 -0.20440338 0.45575581 0.64754050 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=3.0 energy=-140.06919168 stress="-0.0009120299354202136 0.0005358939512993797 -0.0004440563423305696 0.0005358939512993797 -0.00027620572180053125 0.00020585940134072893 -0.0004440563423305696 0.00020585940134072893 -0.0020595718581590226" free_energy=-140.06919168 pbc="T T T" +C 11.01684460 10.56792480 11.77074400 2.42502569 -1.14890441 0.92224658 +C 11.09543500 9.02862700 11.77830320 -4.89273832 2.58295981 -3.88691801 +C 8.65646980 10.48292460 11.78553740 2.14551112 2.88843810 1.18054721 +C 8.63181720 9.04567040 11.77056140 3.19721817 -0.09633990 0.35304348 +C 9.54529380 10.13288180 7.17811040 -2.00888137 -2.36646177 0.87338120 +C 10.82588400 10.37176320 7.78376140 2.04275804 1.50941187 1.13681318 +C 8.97424800 8.68383620 7.38628340 3.67059401 1.06238045 1.56052226 +H 11.85744480 10.99360020 11.22350300 0.50702246 0.10312138 -0.16440150 +H 11.06952880 10.91971080 12.79210300 0.29711526 0.20144925 1.10990419 +H 8.63431040 10.91406660 12.80240960 -0.01843551 -0.29030262 0.30554165 +H 7.87122000 10.96257040 11.28301760 -1.35261471 0.61627695 -1.22217455 +H 11.06330420 8.72408160 10.69053160 0.53464461 -0.07188777 0.46976382 +H 11.87455640 8.65825260 12.27079260 3.35382788 -1.74806316 2.27403190 +H 7.82106580 8.65166560 12.29580500 -1.36626628 -0.94603419 1.18528238 +H 8.61327560 8.74633600 10.77304560 -0.24150637 -1.02447290 -2.27403563 +H 8.83226660 10.80526620 7.54627900 -1.31621553 1.38751641 0.85881873 +H 9.56206520 10.29931760 6.16811600 0.27306915 0.50197102 -3.12447843 +H 10.78490500 10.30616180 8.86870360 -0.13794329 0.05013370 0.41530600 +H 11.55952240 9.66046300 7.47470300 0.85946459 -1.00806099 -0.47477504 +H 8.93636620 8.48608020 8.46481320 -0.22396770 -0.09554232 0.14828319 +H 8.05707240 8.51944260 6.96591020 -2.59236586 -0.29030742 -1.27368868 +H 9.71268020 7.97118320 6.99595860 -0.09122452 -0.21846559 -0.18796293 +H 11.47266020 11.80371620 6.68385500 0.93232998 1.03114742 -8.86855511 +O 9.88165880 8.54997720 12.34872940 -0.80045668 -1.01007569 1.23077740 +O 9.91207680 11.06329240 11.19429260 -3.80635359 -0.07851950 -1.47195696 +O 11.38561680 11.70726060 7.52999960 -1.38961122 -1.54136810 8.92468365 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=3.0 energy=-139.11627402 stress="-0.002309032644698544 -0.0005527859903221976 -4.880784614180285e-05 -0.0005527859903221976 -0.0010073036075099867 -0.00047641188249200047 -4.880784614180285e-05 -0.00047641188249200047 -0.00134115294912185" free_energy=-139.11627402 pbc="T T T" +C 11.14382600 10.62326600 12.07602060 -9.51170436 -2.42184697 3.63197413 +C 11.02898560 9.17005980 12.35041620 -1.32194437 -1.33484719 -0.69837809 +C 8.72960760 10.52358120 11.81088860 -0.50497614 2.65865485 0.86708325 +C 8.72760320 9.08969480 12.07418340 -1.18098148 0.89011547 -2.00878929 +C 10.69983660 9.67995560 7.14235840 -1.61750227 0.44554784 3.75054081 +C 9.68938040 10.77071680 7.14813000 0.83500392 1.83714315 -1.83343387 +C 10.49978820 8.83633620 8.45703440 0.22660390 -4.22420281 -7.12103070 +H 11.93668560 10.88244860 11.65277220 6.78503318 2.42228129 -4.11643111 +H 10.98892760 11.10284580 13.02714260 0.25112330 0.82812680 0.84994668 +H 8.55857280 11.13267920 12.74037260 -0.22116843 -0.49252624 0.08961314 +H 7.98978720 10.89466900 11.09733100 -0.45258275 -0.35650368 -0.21874995 +H 11.20005880 8.58085900 11.45148560 0.02936118 -0.18530309 -0.67316796 +H 11.73849060 8.82717720 13.03841760 1.21934965 -0.50297067 1.52803106 +H 7.83258900 8.83043520 12.51212500 -2.48081468 -0.78146162 1.27344800 +H 8.75924420 8.58711020 11.13892000 0.12440244 -0.94298799 -1.65559825 +H 10.66226720 9.15048000 6.26655840 -0.16411239 -1.74564556 -2.28411322 +H 11.61628580 10.14267960 7.23459440 2.63230607 1.02260111 -0.01210863 +H 8.71078360 10.40205240 7.07506600 -1.77483173 -0.70928266 -0.47517661 +H 9.67875820 11.37587940 8.03123480 0.39965582 0.42979328 1.12598496 +H 9.56414820 8.27136420 8.34661020 -0.18657827 0.00961300 0.26223995 +H 11.28966520 8.06679900 8.47495760 0.00749733 0.03947004 0.22716985 +H 10.50313640 9.34721940 9.26491660 0.01068792 3.83510862 5.57867600 +H 10.60168400 12.10136520 6.03457100 8.48809588 4.27551450 0.66749132 +O 9.71239700 8.72113640 12.87425420 4.36177824 -0.33666827 2.40095807 +O 9.92799500 10.98010840 11.28060680 2.91946783 0.56633516 -1.24808045 +O 9.84746220 11.70961620 5.99527060 -8.87316977 -5.22605835 0.09190089 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=3.0 energy=-139.98936825 stress="-0.0010152811050181067 0.0002789231999758313 0.00020155427048907792 0.0002789231999758313 -0.0006157753191451389 0.0007680141028306785 0.00020155427048907792 0.0007680141028306785 -0.002177025132384206" free_energy=-139.98936825 pbc="T T T" +C 11.05299120 10.58503920 12.00203780 -2.68352513 -2.14983155 -2.34628839 +C 11.01701540 9.06661140 11.70791120 0.55236752 1.18008832 -0.22846575 +C 8.70415840 10.56373900 11.91832860 1.72867490 -1.05639745 -1.41271463 +C 8.74641020 9.07279100 11.68279760 -0.95749900 2.08240128 -2.42022135 +C 10.20996820 10.91997200 7.84799280 5.31082435 -5.82439935 1.23758822 +C 10.16009660 9.66633120 6.88141180 -3.71665031 -0.20418472 6.96017492 +C 11.71893680 11.33686640 8.00552720 -2.56881540 -1.53781780 0.96448167 +H 11.85077200 11.02278820 11.53243280 2.33630466 1.24513623 -1.29868979 +H 11.08503900 10.75542500 13.01213800 -0.00939849 0.51899310 3.04739973 +H 8.63026160 10.75581840 12.92083340 -0.18655307 0.51101872 3.29020868 +H 7.91754320 11.05051920 11.45708300 -2.05353943 0.85610734 -1.30419002 +H 11.11264780 8.90329360 10.61681660 -0.15512974 0.02435442 -0.11295438 +H 11.87232760 8.60109580 12.17551700 0.36951264 -0.50384258 0.43339395 +H 7.89680460 8.63569860 12.07404340 -2.10785549 -1.19787547 1.18591366 +H 8.67712640 8.91529220 10.58706080 0.13916675 -0.08788974 -0.33322517 +H 9.66185840 11.63248580 7.50455860 -3.59135108 4.76773921 -2.29716443 +H 9.86927660 10.60648920 8.83075960 -0.33665154 -0.06129922 0.35993139 +H 10.45699580 9.90168300 5.99114120 1.50172382 1.33990661 -5.70797002 +H 10.76347620 8.88016140 7.29292060 0.82190719 -0.63592957 0.30417229 +H 12.11427860 11.64347080 7.11251300 1.17995656 0.89842520 -2.57918740 +H 11.77368040 12.11177080 8.69619540 0.20543021 1.83038191 1.40211312 +H 12.32508380 10.54606940 8.40492680 0.36506597 -0.87070242 0.21294170 +H 8.45704880 8.96986340 7.65343460 -1.01785728 -0.74958913 3.76389960 +O 9.83485160 8.49165460 12.20352180 2.14931915 -1.66709727 1.47365303 +O 9.87227780 11.18987200 11.41093020 0.88424211 0.24534569 0.00588932 +O 8.77813400 9.16718120 6.82781840 1.84033013 1.04695825 -4.60068996 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=3.0 energy=-139.81357534 stress="-0.0012801088552745908 0.00020698776008503344 -0.0002976880974345073 0.00020698776008503344 -0.0013589190927732206 -0.000559769396430329 -0.0002976880974345073 -0.000559769396430329 -0.0014971046505486496" free_energy=-139.81357534 pbc="T T T" +C 11.04406320 10.48585700 11.85583620 0.29124445 -0.26877357 -1.24187842 +C 11.10007900 9.00738100 12.05897460 -3.66353421 1.34203399 -2.97783629 +C 8.61091980 10.54414260 11.80929140 7.93201508 -3.26643216 4.67673353 +C 8.74012140 8.99748440 12.06247100 -0.21292726 1.45590902 -2.76474760 +C 9.74805560 10.70041620 6.80619760 -0.11389467 -1.22775382 -3.54005364 +C 10.58330200 9.78750480 7.62939980 -2.20609947 4.94288155 2.49234594 +C 10.48697440 11.16032260 5.49704680 -3.95610443 2.99052238 3.40198952 +H 11.86038640 10.86411280 11.26533580 0.84350335 0.03286051 -0.52182406 +H 11.07870980 10.99727600 12.74742920 0.23946531 1.22124146 2.87196427 +H 8.63897140 10.99631620 12.80190500 -0.33723556 0.48186392 0.36043324 +H 7.86443900 10.82170360 11.28567920 -5.22046888 1.99865927 -4.12174459 +H 11.07488300 8.56130740 11.06189440 0.43865748 -0.44452545 -0.46028284 +H 11.88906320 8.71619600 12.60156140 3.10992406 -1.26949369 2.23903512 +H 7.88657960 8.69783780 12.59494660 -1.19522251 -0.75571336 1.32235531 +H 8.64923760 8.52738880 11.05217000 0.21401425 -0.08655501 0.14618902 +H 8.82549560 10.17902420 6.48237080 0.09281481 -0.17530637 0.13100531 +H 9.39524420 11.53317420 7.31181140 -0.47041809 1.92673436 1.48308107 +H 10.86004120 9.00173960 7.13846760 1.73766242 -5.02910649 -3.15679127 +H 11.42415760 10.33757700 7.93550360 2.01854896 0.89806618 0.36332212 +H 10.79582320 10.40586020 4.97213520 1.81351576 -4.66847003 -3.23697088 +H 9.85257220 11.80045620 4.88432360 -0.34215995 0.05598717 -0.19103418 +H 11.28651400 11.74385300 5.76673740 2.41071005 1.59627234 0.69446356 +H 9.84369100 10.04269900 9.45834060 0.20225907 0.81402043 0.41395417 +O 9.90751000 8.60906820 12.70283560 -0.13833372 -0.58302782 1.69674462 +O 9.90728140 10.95054620 11.17848540 -2.34631821 0.08793477 -1.28466176 +O 9.89709500 9.38514420 8.75538080 -1.14161806 -2.06982961 1.20420873 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=3.0 energy=-139.86474889 stress="-0.0016438574160974303 -0.00018126276855481128 1.3434580008571301e-05 -0.00018126276855481128 -0.0008428521253329226 -0.0002059899861946606 1.3434580008571301e-05 -0.0002059899861946606 -0.0028945904151842687" free_energy=-139.86474889 pbc="T T T" +C 10.93225920 10.61741080 11.66735360 -0.44676762 -0.36402328 -3.05234157 +C 10.98310000 9.13878480 11.88407060 0.26397175 2.54058485 2.79213620 +C 8.60285180 10.56851640 11.58878200 -0.51243735 -3.92654294 2.16502901 +C 8.70045160 9.03512160 11.88220200 -1.22653096 2.22167675 0.30805297 +C 10.87936740 9.73102200 7.80763100 -1.12573715 1.78023714 3.96602020 +C 9.74648300 10.49728980 7.31458180 -2.81666861 1.57644681 0.20708127 +C 11.53742460 8.95338120 6.85120560 1.29460327 -2.21043951 -1.45835773 +H 11.77508340 10.97773820 11.05605980 -0.20067731 -0.03690879 -0.21524711 +H 10.94105120 11.14694540 12.54202900 0.02444860 1.43338508 2.85783638 +H 8.46515980 11.03918920 12.49659620 -0.35207812 1.40854439 2.77352807 +H 7.79179420 10.78943420 11.02115860 -2.85065042 0.52115887 -2.09578532 +H 11.07133380 8.65311760 11.01621040 0.45301045 -2.20572052 -3.93936169 +H 11.80218960 8.90337580 12.53074620 1.06492658 -0.25073263 0.45582811 +H 7.81229100 8.72274040 12.40566400 -0.35240368 -0.31039914 0.88049514 +H 8.64369260 8.56020900 10.95694560 0.23757331 -1.31184890 -2.23506356 +H 11.53256980 10.45661460 8.29304940 0.62575707 0.28166488 0.18562491 +H 10.49529000 9.14406760 8.65052760 0.03856895 -0.45501621 0.23808507 +H 10.00585100 11.13119940 6.49617600 0.63649084 0.93489125 -0.84588665 +H 8.97263400 9.87009900 6.87449620 -0.38443416 -0.64174820 0.01027317 +H 11.92248460 9.48056100 6.04598220 0.88474461 1.61457966 -1.83446566 +H 12.36485560 8.40219640 7.21732520 1.13768468 -0.72418165 0.78555346 +H 10.92288720 8.22996520 6.39182180 -1.24771947 -1.23639072 -0.60119558 +H 9.39229020 11.25322300 9.07649520 3.13269055 -1.05637487 6.97012041 +O 9.86201700 8.73652700 12.57368620 -1.00833567 -1.18405452 1.73327429 +O 9.68098860 10.98785500 10.97072080 4.94665640 1.45381775 -2.32231185 +O 9.03533080 11.37434880 8.29188900 -2.21668656 0.14739444 -7.72892194 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=3.0 energy=-156.97096642 stress="-0.0016583579147930105 -0.0001056660781352977 0.0002635034455746816 -0.0001056660781352977 -0.0008842430800747833 0.0006475442448298644 0.0002635034455746816 0.0006475442448298644 -0.0017936925384450099" free_energy=-156.97096642 pbc="T T T" +C 11.79262420 10.38773120 12.11134140 -1.99414816 -1.35703103 -0.69580190 +C 11.78774420 8.88204200 11.80856720 -0.64484526 2.84975789 -1.47187165 +C 9.47943900 10.35054420 12.38692580 0.38567925 -3.11696799 -0.80874897 +C 9.42529700 8.81956440 12.15026320 3.96727041 2.43347802 -1.63574760 +C 9.09159240 10.16263580 7.11341120 -1.05168105 -0.36603491 1.70381767 +C 8.97236480 10.70581980 8.58243280 -0.97273596 -4.20627552 -1.48433484 +C 8.66999260 8.68554160 6.97244460 0.92381369 2.36046715 -1.22458033 +C 9.21542660 12.08459740 8.75392780 2.25580699 1.87402583 0.18901348 +H 12.50184380 10.85507300 11.52679460 1.73784278 1.39242772 -1.39281974 +H 11.97963560 10.55666400 13.14366100 0.17076244 0.23563616 1.45504618 +H 9.53788680 10.50585540 13.39607880 0.22256176 0.50816149 3.35983220 +H 8.60677740 10.75465640 12.05358640 -2.87269760 1.43142442 -1.14801199 +H 11.67472560 8.71890740 10.73714000 0.23045176 0.12863334 -0.88196337 +H 12.65762680 8.43391980 12.13849360 2.32380375 -1.06852805 0.74931250 +H 8.71132360 8.34933660 12.70254700 -1.87423683 -1.61943779 1.96074949 +H 9.26676920 8.65079040 11.09615200 -0.30480456 -0.22697186 -0.88452272 +H 8.41332720 10.74890880 6.52912520 -0.79811944 0.80119736 -0.88494370 +H 7.98369300 10.37502960 8.93693380 -0.28092077 0.19781905 0.03118718 +H 9.64766220 10.08205920 9.14343680 0.75159398 -0.34308559 0.59864086 +H 9.28997440 8.11033060 7.55280800 1.72437599 -1.72017698 1.67660257 +H 7.68586760 8.51806280 7.24650540 -2.33176457 -0.23195282 0.66217973 +H 8.79099880 8.37130560 5.95201660 0.06821437 -0.25461848 -0.91183912 +H 8.54383440 12.68226440 8.24984540 -1.86392024 1.53513436 -1.45069233 +H 10.20820200 12.38751960 8.39613560 0.18492903 -0.08388255 -0.04774494 +H 9.17070560 12.38814220 9.76179440 -0.00623587 0.37296518 1.70053152 +H 10.51140020 10.11867460 5.84017340 0.41485773 -0.74569279 -2.54299998 +O 10.77153160 8.29893020 12.45348880 -3.61830406 -2.23493539 2.36745391 +O 10.50576720 10.96168560 11.73228980 2.26437741 0.63981980 -0.96103963 +O 10.40532700 10.39118320 6.71937160 0.98807302 0.81464399 1.97329552 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=3.0 energy=-156.22465033 stress="-0.0020057133578665187 0.00013709232624448494 -0.00026263750484006567 0.00013709232624448494 -7.598617307198695e-05 0.00017817334012617246 -0.00026263750484006567 0.00017817334012617246 -0.0026924030434585158" free_energy=-156.22465033 pbc="T T T" +C 11.75210080 10.39712880 12.25865560 -0.26148131 -2.01254856 -7.61389809 +C 11.73641180 8.88312200 11.79992860 0.28149078 2.91387060 8.49302455 +C 9.44897620 10.35954320 12.44454240 -0.01098822 -2.10435347 0.59373596 +C 9.44916340 8.81982720 12.18684140 0.69177474 2.03157743 -1.57500079 +C 8.87080220 10.09745880 7.30711780 0.05203091 -1.13401529 0.75665830 +C 9.77992500 10.63127660 8.44006960 -2.77649893 -1.09494190 -0.05464323 +C 8.65503400 8.53938280 7.26265940 4.78042492 3.09268354 2.60216820 +C 9.83390360 12.10924480 8.55890360 1.48357847 -2.15537099 -1.81074607 +H 12.50323820 10.88602500 11.62297400 0.30411328 0.27092402 0.24811381 +H 11.92343300 10.54180560 13.20675040 0.95811658 0.52360089 5.66817457 +H 9.47496100 10.49066800 13.52219340 0.19459612 0.22994919 0.84815612 +H 8.52885860 10.78276340 12.11731040 -0.91037194 0.66525097 -0.72411047 +H 11.64647480 8.73801980 10.86586380 -0.65682690 -0.75009455 -7.36399967 +H 12.59772820 8.44750720 12.21803860 1.66470564 -0.88770212 0.22656278 +H 8.67901180 8.35204800 12.71374180 -1.30062281 -1.00974191 1.29640144 +H 9.22741240 8.67149480 11.10687560 0.14498768 -0.10628591 -0.06095937 +H 7.90220120 10.52432960 7.46480940 -1.29438085 0.66658803 0.13816159 +H 9.43103140 10.17207480 9.37129700 -0.26365709 0.03026710 0.27044893 +H 10.69022960 10.18100640 8.28563880 2.84038884 -0.90982452 -0.46847815 +H 9.66887160 8.10517200 7.21970540 -0.09097446 -0.20894413 -0.38533612 +H 8.29950980 8.24642340 8.19018500 -1.21478982 -0.79745356 2.06507927 +H 8.08309300 8.23286780 6.51950740 -2.79798720 -1.39881125 -3.66985118 +H 8.92885300 12.50121120 8.71153860 -3.94383460 1.67465834 0.62855032 +H 10.23590220 12.51914020 7.67823000 0.62932571 0.79391604 -1.47816948 +H 10.43211880 12.37049140 9.33594720 2.00434638 0.91545726 2.62590094 +H 8.89311840 10.26401040 5.40897020 -2.21334749 -1.23049315 -3.08619593 +O 10.69550980 8.27034720 12.53064260 -0.70917413 -1.14667593 0.40111531 +O 10.53827320 10.95830240 11.82361160 -0.39400842 1.37486846 -0.42143200 +O 9.40380760 10.55454960 6.10079180 2.80906412 1.76364537 1.85056843 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=3.0 energy=-156.95114034 stress="-0.0009641424609158797 0.0003845314817366233 1.3115033465853455e-05 0.0003845314817366233 -0.001780205211442816 -9.981869534467745e-05 1.3115033465853455e-05 -9.981869534467745e-05 -0.0014741450220517413" free_energy=-156.95114034 pbc="T T T" +C 11.76607180 10.53202340 11.79332940 -1.49041745 4.32008762 1.10310792 +C 11.82031900 9.14402940 11.77558220 0.03736551 -4.52499454 -0.84643993 +C 9.42312520 10.44749620 12.00915560 0.93211507 2.16575914 0.61594442 +C 9.48361220 9.01812220 12.00269300 1.75553689 -2.20883054 -0.10096537 +C 9.83112500 10.22878920 7.96667440 -1.44661800 2.93277140 -3.39231505 +C 8.42775460 10.88035760 8.02605760 -0.19825435 -2.97306285 1.21830219 +C 10.87821820 11.27876640 7.62174480 -1.94340518 -1.42000540 -0.45630724 +C 7.26282200 9.89303080 8.44009720 6.24541958 -0.90891176 0.75913741 +H 12.50441020 10.99781580 11.20274160 1.18538951 0.61286440 -1.05218241 +H 11.89099240 10.95324280 12.82171460 -0.03298719 -0.26100506 -0.08535662 +H 9.44598560 10.85304980 13.02421920 -0.01617388 0.02426960 0.62520082 +H 8.55546100 10.83117000 11.55316200 -1.59559351 0.41522173 -0.76221777 +H 11.78438020 8.70757940 10.75012860 0.11271862 0.35771309 -0.18659280 +H 12.69879500 8.72236240 12.23052220 1.03257542 0.00436974 0.30213874 +H 8.73747640 8.56110340 12.59487020 -0.99811981 -0.57383210 1.07060638 +H 9.36566700 8.61478880 11.00926380 -0.09339615 -0.22617787 -1.00340849 +H 10.04238600 9.81989840 8.85111380 0.95986488 -1.82463466 4.02912606 +H 8.46132960 11.68944200 8.69099520 0.08749735 1.47634752 1.22949477 +H 8.19969140 11.23006060 7.08317820 -0.42449884 1.06838557 -2.46127427 +H 10.68798800 11.76097780 6.70502580 -0.55326165 0.63420657 -1.50123835 +H 10.92825400 11.98658000 8.34927560 0.10927668 2.36522844 2.46999896 +H 11.80986020 10.85488740 7.55376780 2.69090770 -1.34711887 -0.18861845 +H 7.55117620 9.46473140 9.41017360 -0.35347420 0.10425999 0.34505331 +H 7.29992840 9.06346360 7.79438180 -0.23576992 -1.21372310 -1.26314947 +H 6.38195940 10.32213080 8.46271260 -4.65320014 2.27113395 0.17463112 +H 10.62468880 8.84106320 6.86621980 1.77625941 -0.83173356 -0.14668145 +O 10.78092320 8.52564340 12.49892960 -1.71139671 0.19165706 0.58802240 +O 10.49411820 11.04590460 11.28567040 0.86435765 -0.28035519 -0.30422617 +O 9.78873500 9.25224680 6.96310440 -2.04271730 -0.34989033 -0.77979067 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=3.0 energy=-156.46468726 stress="-0.0009812137748053203 -0.00011052499312565179 0.0001233736514650308 -0.00011052499312565179 -0.001602969583164698 6.348934860203397e-05 0.0001233736514650308 6.348934860203397e-05 -0.0019672321135395265" free_energy=-156.46468726 pbc="T T T" +C 11.54696540 10.27615440 11.84195260 0.38507815 1.34994384 -0.96329631 +C 11.63143560 8.82386140 11.97084420 -0.48070013 3.84451951 5.57495271 +C 9.22517280 10.19669100 12.32469140 0.86472048 2.75175541 0.05361375 +C 9.29165560 8.75816220 12.57204780 4.24033941 0.37200234 -3.03279031 +C 9.97108360 10.68817720 7.83724960 -3.00231632 -0.27726774 -1.21332298 +C 9.16067400 10.55675840 6.50501380 -3.00238745 -1.91105735 4.81981229 +C 11.36314360 10.43555860 7.66661340 2.87153869 -0.43849365 -0.48583182 +C 7.62501600 10.85599620 6.62673560 3.61378784 1.37108735 2.87730822 +H 12.18815800 10.69036800 11.10297260 1.28181409 0.16753615 -1.08238930 +H 11.74129060 10.86475820 12.70155120 0.71415622 0.15140358 1.87548898 +H 9.34991320 10.80291780 13.24919180 0.03580424 -0.30836005 0.03382913 +H 8.29145860 10.52891720 11.88806660 -0.44766891 0.01600568 -0.45185436 +H 11.49789380 8.38965120 11.14161060 -0.94748273 -3.67375051 -6.86915101 +H 12.53237580 8.62436800 12.41475200 2.82128525 -1.00016249 0.89796710 +H 8.65263560 8.44258680 13.29005020 -1.88695619 -1.22781668 2.60868365 +H 9.12094420 8.26373100 11.61696020 -0.41493610 -0.56005220 -0.34799104 +H 9.79788140 11.66590240 8.15319100 -0.13223570 2.47558474 0.71025003 +H 9.57861640 11.10057080 5.80930840 2.33921588 3.12624214 -3.88425404 +H 9.23747100 9.54508260 6.25265360 0.31251027 -2.04215025 -0.77317863 +H 11.55824120 9.42380960 7.33296500 0.01020968 -0.68654168 -0.19670510 +H 11.83292100 11.08624120 6.92982140 0.07077961 0.36657618 -0.33712109 +H 11.94456620 10.56651960 8.57669640 0.13048853 0.10111694 0.52856279 +H 7.52274060 11.88119700 6.98569240 -0.24209591 0.46913961 -0.09549698 +H 7.19981660 10.25959820 7.38676660 -0.59202693 -1.06124716 0.97423925 +H 7.14260220 10.73518880 5.75713500 -1.87766373 -0.45885055 -3.49596145 +H 9.69968780 10.11131960 9.69266840 0.12989001 0.11890210 -0.00566622 +O 10.70692180 8.43863800 12.92868060 -2.65218161 -1.26558526 1.86382342 +O 10.30839560 10.70892120 11.40644160 -3.57814435 -0.67119447 -0.24339835 +O 9.37877320 9.85252640 8.80040840 -0.56482230 -1.09928552 0.65987766 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=3.0 energy=-156.11511652 stress="-0.001345785066395097 -0.00016381036684267163 -0.00019338968998641878 -0.00016381036684267163 -0.0012884232569623077 0.00019198050702201336 -0.00019338968998641878 0.00019198050702201336 -0.0019167624343854116" free_energy=-156.11511652 pbc="T T T" +C 11.92631700 10.46759720 12.20655300 -3.96239636 -3.10102965 0.12954327 +C 11.92057500 8.96722400 11.85354340 -3.42239817 2.77013350 0.31761925 +C 9.62865460 10.35394640 12.80370040 -1.58181086 -0.97797025 -10.05801481 +C 9.61054380 8.91420420 12.34587700 2.32470621 0.46209697 2.31195517 +C 9.04764600 10.79672540 7.65233200 -2.49398100 1.46874505 0.61076538 +C 10.02535860 9.70000080 7.45529160 2.03415867 4.02619828 -2.83527155 +C 8.56310660 10.92195020 9.12516420 0.54170737 0.39741827 -2.07366878 +C 10.51858180 9.64907200 5.97444180 1.58852616 -0.90013142 2.77940767 +H 12.57920380 10.96476380 11.65530180 2.99396799 2.52817715 -2.78594320 +H 12.15755380 10.55329360 13.20028260 0.85091702 0.35782758 3.07960812 +H 9.76154600 10.46250720 13.72078540 1.33247494 1.00099468 8.51640733 +H 8.68585560 10.80340460 12.44211980 -0.07959538 0.09272244 0.46929587 +H 11.72463680 8.88473980 10.82310020 -0.26710839 -0.22057644 -2.04383870 +H 12.79478360 8.54159300 12.06890220 3.83034481 -1.93730880 1.05164913 +H 8.93107180 8.35866000 12.90568180 -1.36858223 -1.25015052 1.38819082 +H 9.36851400 8.75944220 11.36303380 -0.74197109 0.16146989 -3.07427753 +H 9.44553860 11.79124380 7.34282120 0.23587184 -0.32554867 0.03578298 +H 10.85801400 9.92408620 8.10425260 0.66514057 0.04303306 0.45100679 +H 9.62874200 8.84326460 7.73714900 -2.01420463 -4.44195640 1.35128374 +H 8.14721040 10.01072580 9.44425040 -0.72541394 -1.50412478 0.52750978 +H 9.38656420 11.16804380 9.72735460 1.43722003 0.33922096 1.23078959 +H 7.84622240 11.70883760 9.24275740 -0.74988792 0.69081728 -0.03033415 +H 11.00034560 10.55313460 5.70365580 0.51705454 1.30325810 -0.31915294 +H 9.74130680 9.46214260 5.33194380 -2.11433688 -0.52672677 -1.73302493 +H 11.27848180 8.86160940 5.88344220 -0.01323832 -0.16335931 -0.14106855 +H 7.22677280 11.15445580 6.95550740 -5.03948160 5.16023654 1.48949093 +O 10.90639940 8.29301920 12.57075660 -0.50858299 -0.27532614 0.59137639 +O 10.61262240 11.03658760 11.99993000 0.60989834 0.38234852 0.09850397 +O 7.84885500 10.56443700 6.80986200 6.12100125 -5.56048914 -1.33559101 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=3.0 energy=-156.27624646 stress="-0.0012872986868140424 -0.0007912044362294069 -0.00024872063717982823 -0.0007912044362294069 -0.0014316403012139122 0.00024249124282315832 -0.00024872063717982823 0.00024249124282315832 -0.0014834568168977742" free_energy=-156.27624646 pbc="T T T" +C 11.84789460 10.51537900 12.04643460 -1.73480407 -1.82719224 -0.15479336 +C 11.91931400 8.98859940 11.82105860 -2.83449487 2.62298558 -1.46719737 +C 9.63192100 10.39383140 12.61234080 -3.64129048 -3.84015234 1.60513691 +C 9.60149520 8.83270680 12.37463080 2.21467897 1.83327032 2.83833428 +C 8.87301680 10.80796240 7.67517420 0.15175991 -6.75700377 2.12885455 +C 10.20851200 9.96789300 7.58931140 -0.69155016 7.49132169 -3.88824343 +C 8.32797380 10.66306380 9.14321180 -1.92134453 -1.60904973 -4.80334085 +C 10.86240660 10.17600400 6.19239520 1.27164501 0.36337359 2.98551419 +H 12.47883620 11.01923380 11.40012160 1.26228580 1.33380895 -1.60973858 +H 12.12661900 10.70135380 13.03964480 0.55156986 0.49497224 1.99310559 +H 9.77705620 10.54119840 13.65680680 0.45757215 0.20484667 1.67800304 +H 8.62464960 10.74348340 12.42431420 -0.66614109 0.48459382 -0.36743381 +H 11.65343680 8.80372440 10.77602820 0.28480778 -0.10765061 -0.72535420 +H 12.83656760 8.60296140 12.04840540 2.82547518 -1.10906868 0.65867397 +H 8.95610420 8.32582000 13.09419320 0.01217084 -0.13021849 0.17845691 +H 9.30847980 8.63483100 11.41230660 -0.74682631 -0.70529793 -2.89123164 +H 9.00738360 11.76130960 7.44611740 0.80262619 4.60850585 -1.21753061 +H 10.81888600 10.40318500 8.29394560 1.82591953 0.94944968 2.00856470 +H 10.07425160 9.04472880 7.79647000 -1.29000184 -6.58387864 1.39891888 +H 8.12257580 9.63204900 9.33964540 0.19760632 -1.09454342 0.24920613 +H 8.92436500 11.07157380 9.81420000 2.95066558 2.00027686 3.29675148 +H 7.37191000 11.10328840 9.13900900 -1.58254127 1.07405748 0.35015428 +H 11.03725720 11.21538320 5.96938840 0.04874940 0.77816443 -0.00204474 +H 10.26637280 9.78627060 5.47288920 -1.99788128 -1.34130682 -2.53348206 +H 11.82223300 9.67907560 6.16822700 0.60833051 -0.32715170 -0.12743658 +H 7.16919860 10.56269700 6.75792620 -1.74365971 0.74865336 -0.02493797 +O 10.97567340 8.36848800 12.60803760 -1.82666529 -1.43468314 1.42087210 +O 10.49176480 11.00928300 11.85978960 3.84697941 2.17871846 -3.16634653 +O 8.01391960 10.15294720 6.70875620 1.36435846 -0.29980146 0.18856471 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=3.0 energy=-155.67192726 stress="-0.001878184465391495 8.903823595226936e-05 -6.549539460112936e-05 8.903823595226936e-05 -0.0013741683915601424 -0.0006106893692603307 -6.549539460112936e-05 -0.0006106893692603307 -0.002490934599961428" free_energy=-155.67192726 pbc="T T T" +C 11.88021380 10.63031000 11.76903740 -7.65479658 -3.28791794 7.51872302 +C 11.83473080 9.17172200 11.86458100 1.14604030 -2.56054569 -0.27235547 +C 9.45735120 10.58402040 12.05427360 2.51138180 -4.56570976 -7.69905156 +C 9.58119520 9.00168320 12.02555800 -1.86067962 2.76753627 -0.86022569 +C 9.51129900 10.72294740 7.77284620 0.37517769 -2.34074793 -0.10157822 +C 8.48631060 9.74637400 7.14376480 1.64979279 -1.44170732 2.29239122 +C 10.29036620 11.43789520 6.74868500 -0.95495025 0.02494757 -0.34925413 +C 7.59373120 9.03959780 8.19317260 3.75949932 3.12126589 -0.82887163 +H 12.55866180 10.96694920 11.25314940 7.37034999 3.61384817 -5.58939132 +H 11.90363260 10.99299760 12.81822720 0.68937396 0.31423458 0.08611190 +H 9.46355280 10.94438340 12.93157980 0.18662512 2.84766502 6.91268375 +H 8.62396320 10.88430480 11.46515560 -0.91060674 0.47556181 -0.54018199 +H 11.82155240 8.70017580 10.88986420 -0.01937735 -0.00695012 -1.06154438 +H 12.69882340 8.73164980 12.33806860 0.79928292 0.04258491 0.47698951 +H 8.74199000 8.66990360 12.56226680 -1.24069717 -1.03821961 1.36013962 +H 9.40839020 8.64867440 11.00619360 0.28691405 0.01119055 -0.65452805 +H 8.97940720 11.40967060 8.33127620 -1.45402748 1.83812661 1.57980793 +H 7.91674620 10.24848840 6.43577700 -1.26692311 1.15680838 -1.55588635 +H 9.08162760 8.98189380 6.63164740 0.06316141 -0.16445139 -0.29340255 +H 10.86311400 10.78781240 6.17792140 1.26366730 -1.69037297 -1.27881429 +H 9.68471700 11.98388360 6.05782280 -0.90295378 0.51711580 -0.63879986 +H 10.95429260 12.12274980 7.14571600 1.57423340 1.68420958 1.24861465 +H 7.05542000 9.74060920 8.70877180 -1.72342173 2.13523713 1.50063447 +H 8.17940360 8.55201280 8.89100200 1.53578659 -1.26712873 1.55801320 +H 6.97586460 8.40685480 7.78081780 -3.47335283 -3.61576717 -2.41934668 +H 10.48773720 10.45777980 9.44801640 0.56458597 3.54961729 5.69883798 +O 10.74513000 8.58737560 12.57044240 1.33404026 -0.13580693 1.28628957 +O 10.65381220 11.04823440 11.27355700 -2.61100472 1.54423650 -0.91037855 +O 10.39270580 10.00733980 8.69785440 -1.03712149 -3.52886049 -6.46562612 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=3.0 energy=-156.34378442 stress="-0.0015183655399897845 0.00039345167805858927 -1.6997383213844487e-05 0.00039345167805858927 -0.0018480316599062436 2.0778608030977957e-07 -1.6997383213844487e-05 2.0778608030977957e-07 -0.0019005891238629666" free_energy=-156.34378442 pbc="T T T" +C 11.76426080 10.49442940 12.29872940 -0.15600471 -1.30798842 1.45993778 +C 11.69198820 8.97892060 12.32140620 0.57998552 1.34819442 0.13831300 +C 9.37110800 10.56323660 12.07059820 4.42166974 -2.50809776 2.02352901 +C 9.37675940 9.00504960 12.11506620 1.92688262 4.05082893 -1.08638503 +C 8.77412180 10.12624080 7.62278900 0.24214067 -0.36723168 -2.07533748 +C 10.16453060 9.63611800 7.14892540 -0.29320102 7.46669062 1.89343295 +C 7.70220440 9.84385720 6.55748100 2.56290813 1.79795986 1.09419248 +C 11.20606880 9.89104300 8.21404420 0.29897726 -2.36920133 -1.45446303 +H 12.61977980 10.88989920 11.82395240 1.59982952 0.22000535 -0.69491109 +H 11.75132860 10.87332700 13.30927800 0.14123212 0.25396293 1.23516732 +H 9.28958340 10.88606160 13.08987900 -0.32631948 0.59230645 1.03481032 +H 8.63943260 10.93613520 11.48914260 -2.34591282 1.60277061 -2.42262154 +H 11.86595540 8.66006200 11.33284740 0.08866508 -0.76480179 -1.96772777 +H 12.52926020 8.60723940 12.88460380 0.20555533 -0.64167897 0.94248615 +H 8.55968920 8.65346660 12.55818780 -3.79333263 -1.55710877 1.98062040 +H 9.43898020 8.68476480 11.14416660 -0.19547457 -1.06209357 -3.24011320 +H 8.52563800 9.59045300 8.48905540 -0.50817846 -1.18031083 1.84462496 +H 10.12014980 8.71654160 6.86940660 -0.29165299 -6.13469464 -1.84912861 +H 10.40283640 10.29309020 6.29118880 0.01839030 -0.28535906 -0.20063467 +H 7.93950300 10.36843580 5.67424120 0.43620327 0.79626030 -1.42055181 +H 7.64035220 8.85497780 6.35172100 -0.15672171 -3.50800566 -0.71343462 +H 6.78448400 10.16530900 6.87062040 -2.83093963 0.97692875 1.03430597 +H 11.02327960 9.31308720 9.07593960 -0.39128857 -1.07815921 1.38785135 +H 11.27526880 10.84727920 8.55011740 -0.09255453 3.24381782 0.75229756 +H 12.19274640 9.60880220 7.87716200 0.67122671 -0.24242961 -0.34094953 +H 8.01643820 11.80342100 8.16328740 -3.79094259 1.37253242 1.03269823 +O 10.45372400 8.53093460 12.78267140 1.73047754 -1.44168964 2.65965036 +O 10.72119400 11.00916340 11.61429020 -3.86115876 1.23898821 -2.08374614 +O 8.83739960 11.49585100 7.93755200 4.10953868 -0.51239572 -0.96391330 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=3.0 energy=-156.56113322 stress="-0.0005557733326275735 0.0008032898641083454 5.513780369350899e-06 0.0008032898641083454 -0.002007572928129448 0.00027821462016929715 5.513780369350899e-06 0.00027821462016929715 -0.0018736623297505555" free_energy=-156.56113322 pbc="T T T" +C 11.69529000 10.45836880 11.95207020 0.68337559 4.11422196 -1.51093044 +C 11.71416400 9.07738340 11.75403560 0.99071606 -4.01491222 1.03802521 +C 9.35546480 10.39070580 12.08901020 0.39781126 2.26788218 0.07935288 +C 9.36784400 8.93576400 11.83781340 1.28487493 0.51486018 5.37557963 +C 8.88179700 10.21805460 8.02786040 0.53459987 -3.29970868 -0.95703004 +C 10.26071400 9.76416140 7.57774820 0.46672129 2.21529219 -0.36290524 +C 7.83367340 9.09164360 7.82679840 -1.19258220 5.26336165 -3.14849469 +C 11.42910560 10.74381280 7.89779320 -5.78931201 -0.19763895 2.68264555 +H 12.50613300 10.99537860 11.39786980 -0.16328161 -0.43397222 0.15829679 +H 11.80986360 10.73180640 12.95362860 0.28457706 0.39710102 2.32231346 +H 9.36168260 10.69194520 13.16029120 0.02189582 -0.56157139 -0.01004184 +H 8.48477080 10.89376980 11.66763120 -0.37146781 0.01338183 -0.32909253 +H 11.69229780 8.79391380 10.74981360 0.12555761 -0.27086150 -2.45038606 +H 12.60666540 8.56513180 12.18103480 -0.05292622 0.44858247 -0.03790279 +H 8.57742200 8.48596400 12.44250280 -0.19499436 -0.37138596 -0.04267556 +H 9.26654660 8.74039240 10.87347640 -0.42110616 -1.18328110 -4.75773093 +H 8.93088360 10.40666180 9.03372120 0.25202260 0.50474134 3.30737437 +H 10.47834320 8.85715580 8.00878360 0.46810735 -2.57664852 1.27489444 +H 10.22986980 9.58818300 6.51938620 -0.10207242 -0.10672517 -1.05866733 +H 7.75192940 8.90950000 6.74524540 0.01415509 -0.17615774 -0.07723044 +H 8.05758480 8.26501160 8.29136480 1.28937603 -4.73642131 2.77389849 +H 6.84483160 9.46440720 8.13463820 -0.06550717 -0.09227535 0.18599225 +H 11.40520680 10.95316900 8.96876400 0.23519740 -0.07509981 0.38782762 +H 11.20433860 11.64245060 7.45474840 -0.38943674 2.49782280 -1.35745190 +H 12.29854540 10.42232740 7.61386440 5.23240685 -2.09786738 -1.70263384 +H 7.79417560 11.72548660 7.65653100 -2.41073318 1.13051094 0.87055709 +O 10.62943500 8.40937880 12.36827500 -1.49263803 -0.38405776 0.30649167 +O 10.50044800 11.07220860 11.47460060 -1.09900755 -0.56440271 -0.15113432 +O 8.58953440 11.35199300 7.37196140 1.46367066 1.77522923 -2.80894150 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=3.0 energy=-156.80289651 stress="-0.0016937763632108045 0.0005329700976248324 -0.0005317616166278789 0.0005329700976248324 -0.00027043897306630826 0.0002584208348972558 -0.0005317616166278789 0.0002584208348972558 -0.0022497623128467513" free_energy=-156.80289651 pbc="T T T" +C 11.76651780 10.47155020 11.95090040 -1.17069213 -1.66529922 -0.71516874 +C 11.81823600 8.96786880 11.73262640 -5.90049143 3.21087202 0.14488375 +C 9.39152120 10.44696640 12.13110120 2.83238602 -2.12553625 -1.03428575 +C 9.50127460 8.88873080 11.94095660 -4.31791085 3.75535768 -1.01121637 +C 9.69889720 10.72358420 7.99644200 -0.89617929 -2.25182896 -0.97242947 +C 8.46330460 9.77479660 8.12282560 1.15129607 0.79488046 -1.99142656 +C 9.44283680 12.12194940 8.37425380 0.47238765 0.03142217 1.21863163 +C 8.72230740 8.31501440 7.75235840 -0.14219857 2.11372647 3.28163901 +H 12.51993560 10.95005820 11.42419280 1.84902896 1.04688963 -1.30142648 +H 11.89549820 10.67959400 12.95480400 0.40872229 0.46813503 2.81394807 +H 9.45418500 10.62734120 13.15385980 -0.02433847 0.60066678 2.41833140 +H 8.53007600 10.87231540 11.72758400 -1.55710093 0.82155349 -1.02674001 +H 11.73657200 8.79246620 10.72305260 -0.09815008 -0.66228580 -2.92941491 +H 12.62074200 8.57356780 12.10380560 4.69441474 -2.70663638 2.56206023 +H 8.67345460 8.45008740 12.46159740 -0.81950409 -0.58049960 0.66974023 +H 9.32421280 8.71734900 10.91413200 -0.34085789 -0.39008051 -2.10864965 +H 10.47202960 10.26245520 8.59228020 0.72220292 -0.07685560 0.79317330 +H 8.11396700 9.90154100 9.09447740 -0.81527544 -0.07898531 2.18616452 +H 7.69102720 10.19782400 7.47311160 -0.25204756 0.08819968 -0.26234772 +H 8.64426880 12.54053380 7.81835880 -1.06310997 0.59641066 -0.73897564 +H 9.22755680 12.16906720 9.44769000 -0.13469244 0.11048717 0.15334818 +H 10.33810380 12.70810160 8.23107300 0.55387440 0.54399525 -0.15775714 +H 9.43717980 7.91383540 8.43679760 1.04844152 -0.48874084 0.56367821 +H 9.03160300 8.19934820 6.80479880 1.20868369 -0.38631618 -3.63392181 +H 7.85880620 7.77052240 7.93736220 -2.04279044 -1.27998784 0.14208396 +H 10.85617220 11.13302120 6.46508440 0.73835443 0.53636098 -0.18658779 +O 10.60839540 8.38777900 12.35527380 6.04168097 -2.30934546 2.22305889 +O 10.57029700 11.04233900 11.50983220 -1.62274925 0.51805299 -0.71496527 +O 10.09871100 10.57230400 6.62423060 -0.52338482 -0.23461250 -0.38542806 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=3.0 energy=-91.0948027 stress="-0.0005635662312617862 7.505772362347532e-05 -0.0001363442064776383 7.505772362347532e-05 2.4584998612906986e-05 0.00013480166742924925 -0.0001363442064776383 0.00013480166742924925 -0.0019109104328780381" free_energy=-91.0948027 pbc="T T T" +C 11.20097460 10.95090040 9.40573500 -7.03389632 -4.41775172 3.42068754 +C 11.16524780 9.39649860 9.39431260 -1.93768386 2.40967172 0.31285473 +C 8.74879340 10.89433540 9.57611560 4.09301170 -2.84730749 0.20702565 +C 8.81717100 9.32360720 9.46804460 0.24990137 4.10020196 7.94625911 +H 11.89945180 11.33595580 8.88800560 5.15245540 2.83995124 -4.07219998 +H 11.23961840 11.23026920 10.42196000 0.46060883 0.68730843 1.74412513 +H 8.80964740 11.17747560 10.60277420 -0.17591183 0.25420946 1.30955803 +H 7.90905300 11.25384880 9.13436140 -2.56575345 1.40267025 -1.65707121 +H 11.14141840 9.09039560 8.40523400 -0.13873164 -0.88137763 -2.49703287 +H 12.01297740 9.03395120 9.82395360 2.54339836 -1.35855813 1.65521065 +H 8.05245880 8.92787060 10.11138600 -0.88118067 -0.46025087 0.20303633 +H 8.74390600 9.02995880 8.57810860 -0.62417014 -2.53245704 -7.72301382 +H 10.16469460 9.42284500 11.89501940 -0.06180259 -0.09351398 -0.16576599 +H 10.26126640 9.35012560 13.41036280 0.16413634 -2.29552830 2.65827744 +O 10.01123060 8.85756820 10.07781480 1.18982403 0.09000457 0.11296950 +O 9.92413220 11.41672180 8.90483020 -0.28621937 0.74049064 -0.89504471 +O 10.21928000 9.94842740 12.72088660 -0.14798614 2.36223689 -2.55987553 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=3.0 energy=-91.11022878 stress="-0.0009203423023759554 -0.0002833612999379001 0.00016962629866880654 -0.0002833612999379001 -0.00014264691360050085 -0.00025555264924260215 0.00016962629866880654 -0.00025555264924260215 -0.0018829658171479419" free_energy=-91.11022878 pbc="T T T" +C 11.16445240 10.91083120 9.50221340 -2.90760850 -2.01886368 0.41744705 +C 11.09240760 9.35533220 9.41770620 2.45451249 2.08785763 -1.46167427 +C 8.80061320 10.91168900 9.50549360 0.82770924 -2.24914675 1.11035032 +C 8.74742240 9.37604680 9.41430780 4.02363398 2.04791186 -1.84379776 +H 11.97222600 11.31633100 8.99563260 1.66287068 0.89643592 -1.24904114 +H 11.18012360 11.16673440 10.54279960 0.18736781 0.44255831 1.11827612 +H 8.71400180 11.18423980 10.54397500 0.05330601 0.31768079 1.19134011 +H 7.97916880 11.30286660 9.02993860 -2.24390378 1.18604149 -1.48397566 +H 11.15780760 9.07616680 8.36329780 0.11934698 -0.13477202 -0.67130017 +H 11.95557980 8.94027720 9.92455420 0.50670888 -0.28360547 0.30902214 +H 7.96953740 8.97856760 9.90400560 -2.96185478 -1.65310582 2.17081763 +H 8.71330020 9.08553380 8.36218920 -0.03654254 -0.15877597 -0.46911333 +H 9.77200260 10.12737220 12.88184880 -1.57266622 1.89580929 0.84824174 +H 10.15790080 9.19140920 11.91927220 -3.60967051 -4.97158596 -13.23449345 +O 9.99189900 8.84197480 9.97625000 -3.42124006 -1.20699389 1.55324526 +O 9.93328320 11.43957600 8.92929740 1.70168896 0.73031499 -0.86143248 +O 10.37125440 9.45870000 12.65964740 5.21634137 3.07223930 12.55608787 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=3.0 energy=-90.97008524 stress="-0.0007573113502268876 -0.0004159309912207152 0.0005364362385782731 -0.0004159309912207152 6.947021854832948e-05 -0.0002748266291516217 0.0005364362385782731 -0.0002748266291516217 -0.0024339000266105997" free_energy=-90.97008524 pbc="T T T" +C 11.18297160 10.86138460 9.54685820 -3.18957532 -2.03342632 -0.65628454 +C 11.13105700 9.31779360 9.44806400 2.72915554 1.95157558 -1.36817113 +C 8.79988560 10.87321020 9.61140160 0.79462779 -4.56546523 -7.54056991 +C 8.78986480 9.32647960 9.36340920 0.56923147 1.72512371 5.32128225 +H 12.00147480 11.27263540 9.06145420 1.50883758 1.02912892 -1.34761426 +H 11.18004780 11.10737200 10.55640980 0.21928323 0.70534530 2.36314100 +H 8.73356400 11.11026280 10.51635940 -0.55948134 1.83720723 8.17750659 +H 8.01513140 11.26140380 9.04859540 -2.03055231 0.94825169 -0.89730421 +H 11.20364540 9.04383740 8.39482240 0.20431850 -0.15764111 -0.72481965 +H 11.98804200 8.89222460 9.96939120 0.44080491 -0.15946443 0.17679816 +H 7.93343400 8.90535200 9.90706340 0.14281607 -0.40686847 0.06148028 +H 8.76316700 9.06741300 8.39319020 0.01812371 -0.81400350 -3.87065280 +H 9.51535860 9.50626960 13.18301900 -3.11666728 0.34832223 2.05659897 +H 10.05257060 9.10386960 11.87688640 -1.58120636 -2.23685449 -5.80288256 +O 10.03184480 8.79822480 9.99149460 -4.06562139 -1.36715961 1.13676707 +O 9.90977640 11.37755260 8.98792300 3.20412174 1.29779662 -0.95780342 +O 10.26440820 9.40911020 12.67833960 4.71178345 1.89813189 3.87252816 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=3.0 energy=-91.1172566 stress="-0.0008613536747970503 0.00010268736159553378 -0.00028182235599876756 0.00010268736159553378 -0.00039767045763148363 9.005429122287191e-05 -0.00028182235599876756 9.005429122287191e-05 -0.002253727805737808" free_energy=-91.1172566 pbc="T T T" +C 11.15899400 10.95489820 9.47997080 -1.11624110 -0.94893136 -3.81821005 +C 11.20122480 9.45344800 9.37632300 -1.46571860 0.82906272 -1.57130884 +C 8.81133240 10.87494500 9.62716860 -0.06396267 -2.71823154 -4.40213320 +C 8.84937960 9.36940440 9.54781620 1.64599433 0.83908190 2.32180380 +H 11.94356040 11.36918480 8.84296840 0.07848277 0.35362189 -0.08381257 +H 11.25660060 11.26790580 10.44577780 0.25025904 1.05111362 3.08974065 +H 8.83009020 11.17974380 10.55175560 -0.09104052 1.79135695 5.66571176 +H 7.94923700 11.22289620 9.11912700 -1.41319332 0.51132936 -0.47525255 +H 11.16673380 9.08393720 8.33392360 0.12450180 0.39555053 -0.27576526 +H 12.03752300 9.06119160 9.80928260 2.80797984 -1.07586790 1.31806616 +H 8.08606740 8.92840520 10.12863260 -0.96747949 -0.71412600 1.09247443 +H 8.75849540 9.01938320 8.59337060 -0.27171171 -0.85783850 -3.16122735 +H 10.38860840 9.51330020 13.39984660 6.88277356 -4.23257595 7.81118244 +H 10.02047140 9.42871500 11.99226760 0.71650013 -1.70125293 -3.12169808 +O 10.13930980 8.87409360 10.06043620 -2.03773912 -0.42293764 1.04883362 +O 9.87261940 11.39756580 8.91552260 2.47859697 1.03304604 -0.67031332 +O 9.88149700 9.81768640 12.81000360 -7.55800191 5.86759882 -4.76809165 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=3.0 energy=-91.93140578 stress="-0.0005234956303264515 1.606513892778431e-05 0.00011185502751283188 1.606513892778431e-05 -0.00021847329155584694 -0.00016128970841614718 0.00011185502751283188 -0.00016128970841614718 -0.0012543254993925325" free_energy=-91.93140578 pbc="T T T" +C 11.21448940 10.93879960 9.44565260 -3.63943036 -1.88054198 3.66633453 +C 11.15784540 9.46736220 9.37539800 0.30081737 -1.87885475 1.80121418 +C 8.88097100 10.94024580 9.60993940 -1.56397324 -2.13226693 0.39982874 +C 8.81100040 9.38184940 9.55374840 1.67265540 2.08512654 -0.59490447 +H 11.95772160 11.33163680 8.91487080 3.28151221 1.77862537 -2.35234239 +H 11.26466800 11.19590560 10.51495600 0.52739225 0.31668190 0.28804195 +H 8.84404820 11.18635680 10.64614980 0.27413893 0.55588163 1.51054389 +H 7.93984800 11.32711700 9.20126400 0.17695786 0.33490701 -0.56312257 +H 11.12739260 9.10856700 8.39842300 -0.15567768 -0.52861694 -2.36886613 +H 12.01471400 8.97419260 9.83391340 0.41802767 0.07814475 0.28827469 +H 8.03847740 8.98010600 10.10670220 -1.99347981 -0.77242186 1.50698336 +H 8.68658020 9.09329680 8.53876220 -0.13749212 -0.49736537 -1.53619042 +H 10.12908500 9.32350560 11.89724800 -0.25134636 -2.37616710 -3.76396167 +H 10.10163340 9.22424320 13.37967260 -0.06051218 -0.53217224 0.82554338 +O 10.01299500 8.82968640 10.06145640 1.07060893 0.61877801 0.01830953 +O 9.99384940 11.42600380 8.97880280 -0.25419641 1.90949786 -2.15655696 +O 10.18305420 9.83056160 12.64979560 0.33399753 2.92076409 3.03087036 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=3.0 energy=-91.86828381 stress="-0.000763766662247878 9.172700318559037e-05 -0.00013954330446312802 9.172700318559037e-05 -0.0003400426662872948 -4.985194451290798e-05 -0.00013954330446312802 -4.985194451290798e-05 -0.0018597349513889499" free_energy=-91.86828381 pbc="T T T" +C 11.17341640 10.87962020 9.50149220 -1.37828168 -2.05241794 -0.18989232 +C 11.15882500 9.36992900 9.35274600 -0.88509180 1.81064824 0.13380416 +C 8.80038720 10.80457540 9.55205040 1.73104240 -0.06154583 -2.22483972 +C 8.86882340 9.30644740 9.40983240 -1.53352329 1.41792191 -0.25520152 +H 11.97784520 11.31183760 9.00932000 1.83715022 0.91162051 -1.14185091 +H 11.19980020 11.10636780 10.51448020 0.41323074 0.58223901 2.57786487 +H 8.77734360 11.08217240 10.53556480 -0.04096590 0.72117183 3.22355661 +H 7.96310460 11.28747160 9.07508880 -0.52709974 0.00610581 -0.62950368 +H 11.17986440 9.10916060 8.34992480 0.12055707 -0.52386391 -2.63837993 +H 11.95444120 8.94069900 9.81618720 2.73888673 -1.33029649 1.54390657 +H 7.98971940 8.90140700 9.87557500 -0.48688244 -0.68857647 0.79501096 +H 8.74316200 9.09170260 8.37674820 0.17647697 -0.54033718 -1.64477230 +H 10.04190160 9.15341160 11.77759920 -0.24550805 -1.76493783 -3.58714697 +H 9.77653420 8.99266280 13.21334780 -0.90371430 -1.52327893 1.87030105 +O 10.03033880 8.78049560 9.92667740 -0.14945447 -1.09100809 1.43017843 +O 10.00921880 11.40302940 8.96803720 -2.04980596 0.83140230 -1.11890367 +O 10.12170560 9.57800480 12.58305920 1.18298350 3.29515306 1.85586837 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=3.0 energy=-91.65461064 stress="-0.0008856922024560852 -0.0006998007681825736 0.0006120213197908125 -0.0006998007681825736 -7.608651157269465e-05 -6.55577160697513e-05 0.0006120213197908125 -6.55577160697513e-05 -0.0015729541532953071" free_energy=-91.65461064 pbc="T T T" +C 11.13577100 10.88759260 9.50638600 -2.45200179 -1.95780034 1.05917284 +C 11.12517520 9.34857240 9.37353000 3.01328410 2.05534392 -1.64568462 +C 8.81763280 10.87778180 9.49704420 -1.38960433 -1.48931346 0.46997031 +C 8.78197000 9.34624480 9.36453680 2.66078326 1.77753870 0.25588969 +H 11.93699360 11.30300920 9.04287580 2.49043018 1.42621248 -1.78762746 +H 11.18758620 11.13447900 10.55774360 -0.10245168 0.24405216 0.87409423 +H 8.75689700 11.12800520 10.54397780 -0.13599515 0.23965901 1.10019460 +H 7.95936200 11.30212640 8.99641300 -0.63906638 0.27960902 -0.32804869 +H 11.19889480 9.10258260 8.29930380 0.09049372 -0.05731057 -0.37344999 +H 12.01609640 8.92291020 9.86452620 0.02409867 0.00759201 0.07457298 +H 7.97251420 8.91724700 9.85373280 -1.49468051 -1.01687295 1.27954125 +H 8.76206500 9.09898380 8.34009120 -0.07469640 -0.53141598 -1.77189603 +H 9.55931440 9.19225500 13.19091280 -1.89503128 -0.72186137 1.86221058 +H 10.04527700 9.11299800 11.84478260 -1.80565264 -3.68422212 -8.48027355 +O 10.04172080 8.81756820 9.91491780 -4.11430775 -1.91144859 1.83462559 +O 9.92916620 11.42219020 8.93672420 2.09160326 0.94343526 -1.17738875 +O 10.22588700 9.45251340 12.60804220 3.73279474 4.39680281 6.75409700 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=3.0 energy=-91.17850872 stress="-0.0008516794355160772 0.000732516586975278 -0.00024068834546309216 0.000732516586975278 -0.0008757858664167572 7.864974333296675e-05 -0.00024068834546309216 7.864974333296675e-05 -0.0012809392381317166" free_energy=-91.17850872 pbc="T T T" +C 11.13885240 10.87577980 9.58079640 0.86305717 -1.76047344 -3.02222179 +C 11.14458520 9.40110380 9.35484720 -1.36718569 -0.95908522 0.28876835 +C 8.77664420 10.86587440 9.58888900 2.55056660 -2.25140565 -2.15654395 +C 8.73786580 9.31989000 9.38800620 5.44146618 3.89308254 -2.46248434 +H 11.95904260 11.30236960 9.02677780 0.91057846 0.39991677 -0.11132290 +H 11.19560240 11.09850100 10.56571620 0.37850946 0.81526985 3.73283388 +H 8.72601900 11.10801500 10.59374060 -0.02583486 0.63040923 2.49568469 +H 7.99149600 11.27690100 9.06222320 -1.82845371 1.36912418 -1.29762352 +H 11.16088220 9.09469240 8.30912520 0.02388621 0.31533538 -0.60422510 +H 11.95865520 8.91788280 9.83001380 1.04933814 -0.67133745 0.80706531 +H 7.98633800 8.91862200 9.83898260 -4.88525079 -2.73923480 2.98169647 +H 8.74755220 9.08748080 8.32587700 -0.32806818 0.01698658 -0.65566420 +H 10.06571780 9.17264740 11.89904460 -0.38303858 -1.31831356 -3.39566300 +H 9.76891660 10.18459480 12.84659560 -4.66109580 8.18672372 1.16140830 +O 9.93719380 8.78570180 9.93693340 0.89136668 -0.27727965 0.57129768 +O 10.02886300 11.39023120 8.99065300 -3.68284101 1.28134111 -0.55813834 +O 10.19240400 9.45137280 12.76469800 5.05299971 -6.93105959 2.22513247 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=3.0 energy=-91.10899105 stress="-0.001025539031508005 -0.00024695882143282863 0.0006385761823744121 -0.00024695882143282863 -0.00015304242791757007 0.00016534725108379266 0.0006385761823744121 0.00016534725108379266 -0.0013554888342557445" free_energy=-91.10899105 pbc="T T T" +C 11.14173280 10.87352320 9.50493620 -3.06960802 -2.03762040 -0.91835918 +C 11.18400740 9.34974620 9.26426100 -1.03973610 1.86344980 6.40051743 +C 8.79238120 10.80907400 9.49719000 -0.43457514 -1.32618828 0.56230359 +C 8.73574780 9.29594520 9.40086300 8.09166103 4.80215810 -4.69472110 +H 11.92642520 11.31596000 9.03475440 2.32662773 1.68659213 -1.81015834 +H 11.17653180 11.14157440 10.52152760 0.04326997 0.04089092 1.90759020 +H 8.75030260 11.10679480 10.49835560 -0.32511009 0.34894053 2.50422347 +H 7.98329000 11.25479920 9.02928800 -2.15888887 0.86809135 -1.19803758 +H 11.22418780 9.10236540 8.30459060 0.11931079 -1.21260895 -4.47675568 +H 12.02421360 8.94764260 9.87925480 -0.34661791 -0.12156935 -0.53930172 +H 8.01797680 8.90885580 9.83761620 -6.99642605 -3.91295823 4.43873684 +H 8.77063660 9.07799080 8.34922820 -0.53124441 -0.48956155 -1.12038670 +H 9.52292780 9.56551100 13.09223340 -3.25503574 1.43683462 1.43017706 +H 10.11358980 8.99557120 11.81740120 -0.00841211 -0.00091404 -0.13253168 +O 9.96546320 8.80045440 9.92245200 1.25987495 -0.96105110 0.41090694 +O 9.88626160 11.40317040 8.95090240 3.05514791 0.46231650 -1.38813992 +O 10.29496780 9.22229900 12.75564740 3.26976207 -1.44680207 -1.37606363 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=3.0 energy=-91.91506882 stress="-0.0005666921225867385 -9.056518995237108e-05 0.0001178275588029352 -9.056518995237108e-05 -0.0003190621579191128 -0.00017687818329198778 0.0001178275588029352 -0.00017687818329198778 -0.0012226674603589374" free_energy=-91.91506882 pbc="T T T" +C 11.13617500 10.85636540 9.51436880 -2.64553806 0.54489988 1.74373951 +C 11.14379680 9.42591060 9.34775760 -1.75792272 -2.08082199 0.25938311 +C 8.84925560 10.89154640 9.51056200 -2.64298296 -1.83188700 0.47821430 +C 8.77618200 9.34707260 9.32445680 0.72419980 2.11680168 5.11446659 +H 11.92084540 11.27548820 9.04035500 2.89862865 1.64580203 -1.81472334 +H 11.19189260 11.12685300 10.57781300 -0.07088747 0.05973601 0.30626783 +H 8.75928700 11.11150100 10.57224960 0.17647413 0.09067384 0.76735782 +H 7.95195180 11.30282520 9.05578080 -0.33489932 0.42362181 -0.43187142 +H 11.17381100 9.11264100 8.32630640 -0.01928150 -0.08955680 -1.33673464 +H 11.94580980 8.93921660 9.81971680 1.47132049 -0.59325722 0.98087943 +H 7.95212900 8.91247960 9.87925380 -0.56881726 -0.05111820 0.11025675 +H 8.73988940 9.11300480 8.36798420 -0.21512870 -1.28016399 -5.00197629 +H 9.75030940 9.02578760 13.26832240 -0.11388260 -0.26683123 0.11755775 +H 10.02808440 9.17413480 11.77612620 -0.54223042 -2.18903815 -3.92651306 +O 9.94513000 8.78424060 9.93484520 0.92795921 0.07624514 -0.25310502 +O 9.94529480 11.43347920 8.94125100 2.06888428 0.95668455 -1.01681152 +O 10.11433220 9.59008680 12.57822460 0.64410445 2.46820962 3.90361220 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=3.0 energy=-131.36694378 stress="-0.0028357690038763547 0.00020638179693003797 -0.0003348089237078949 0.00020638179693003797 -0.0008262729856456036 0.00021802597507981314 -0.0003348089237078949 0.00021802597507981314 -0.0019048481049961407" free_energy=-131.36694378 pbc="T T T" +C 11.26546720 10.16501980 11.57833880 -0.24537303 -2.71569808 1.51155595 +C 11.31437100 8.68542800 11.15492500 -4.61329393 2.54325801 1.68621703 +C 8.95556280 9.92878760 12.09435400 -0.05638908 -1.52782201 -8.06271299 +C 8.92553360 8.42899920 11.62167640 4.58179366 4.74798893 -1.99996333 +C 9.59450900 11.64944160 8.26992960 -2.31602418 2.03756405 -0.57096702 +C 8.12733440 11.67855560 7.72412500 4.35629184 -1.03922916 1.17848072 +H 11.92781320 10.73613100 11.02904620 1.77819566 1.38162659 -1.31645840 +H 11.49230040 10.22673260 12.64459640 0.49906176 0.02022647 0.57755863 +H 9.07746780 9.97873380 13.03203020 1.23254366 0.50431575 7.52215567 +H 8.03279280 10.35874060 11.79991420 -1.08772775 0.95079616 -0.33529944 +H 11.16815780 8.63002420 10.14289640 -0.49751536 -0.19941531 -3.15534068 +H 12.18235680 8.27250280 11.38058520 4.06804125 -2.26194461 1.41373304 +H 8.28374560 7.87290320 12.12545580 -3.03703058 -2.78161961 2.47482851 +H 8.77861360 8.42220900 10.55778580 -0.80247096 -0.01842404 -1.05086995 +H 9.54797000 11.76870700 9.32654380 0.17789566 -0.17584727 1.36491350 +H 10.11595940 12.52342980 7.91347280 0.58538542 0.45450653 -0.34437595 +H 8.14505140 11.60249580 6.71822900 0.02844011 -0.16718421 -3.70543700 +H 7.63190360 10.87283940 8.07542940 -1.82532829 -2.90440643 1.33945287 +H 7.63713040 12.51249760 7.99665640 -1.54690730 3.34253356 1.17916086 +N 10.44191220 10.49293560 8.01199360 -15.27647531 -1.62113110 -1.25587448 +O 10.24328520 7.94575520 11.81892400 1.40299870 -1.07245435 0.71636413 +O 10.01673520 10.68104620 11.37423560 -3.19928771 0.41554931 -0.00862702 +O 11.52804520 10.60319480 8.08147540 15.99776279 1.32367213 1.05212129 +O 9.79256160 9.45748780 7.75080620 -0.20458703 -1.23686131 -0.21061594 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=3.0 energy=-132.73527142 stress="-0.0011693980149732068 -2.394738476513413e-05 -1.1605830317705759e-05 -2.394738476513413e-05 -0.000213586420846118 0.0003874584436827154 -1.1605830317705759e-05 0.0003874584436827154 -0.0019253769964885012" free_energy=-132.73527142 pbc="T T T" +C 11.56510140 9.75036020 11.98402400 -1.07166018 -0.67628024 -2.47388242 +C 11.48680500 8.30322480 11.45924780 -3.57413135 2.93086662 -0.10580372 +C 9.22936960 9.82670300 12.19259700 0.07136370 -2.32928162 -1.51047739 +C 9.07103360 8.34954680 11.71162580 6.53446835 4.09046597 -1.45914716 +C 9.40368840 12.17004540 7.85029900 -0.87321672 -1.07073716 -0.12994349 +C 10.28222440 12.57772380 8.94862660 -4.64988513 0.34649429 1.53300481 +H 12.35529040 10.27486000 11.48275120 0.65207459 0.55738567 -0.39830581 +H 11.73380600 9.74323700 13.00445060 0.36127092 0.03059134 2.65886087 +H 9.25498560 9.80355840 13.21722420 0.12913421 0.01048084 3.25885558 +H 8.39909580 10.37372540 11.89720260 -1.94327446 1.31520637 -0.73548272 +H 11.38966880 8.32787920 10.39297980 0.05089047 0.06532868 -1.26903291 +H 12.29395780 7.76833800 11.72957260 3.03996282 -2.12897998 1.12929773 +H 8.33166280 7.87812780 12.12233120 -4.35159775 -3.02010359 2.68741653 +H 9.01466700 8.39428140 10.66311740 -0.53617080 -0.11113220 -1.98481403 +H 9.60373480 12.57778280 6.91828820 0.73201960 1.30359195 -2.05043983 +H 8.33947320 12.32263740 7.95445140 -0.69168247 0.43614494 0.62372937 +H 9.95640480 12.07855700 9.85490980 0.24558773 -0.32970637 0.47672747 +H 11.23422440 12.41326280 8.76661140 4.85854437 -0.83919052 -0.86931879 +H 10.08358700 13.61059340 9.10423120 0.09335670 1.38222992 0.22315121 +N 9.42779100 10.72930420 7.52722620 1.49973579 -2.09012385 2.54399520 +O 10.33467560 7.67114280 12.00499280 -0.79399410 -0.90105748 0.80503432 +O 10.34506580 10.47322140 11.68560700 1.42930762 0.20120470 -0.57950339 +O 9.01517040 10.30821520 6.48370180 -1.47975116 0.18653495 -3.17022278 +O 9.88221960 9.92706380 8.37464680 0.26764724 0.64006679 0.79630136 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=3.0 energy=-131.60293068 stress="-0.002010569289415511 9.250381516988867e-05 0.0004876107164826257 9.250381516988867e-05 -0.0009867933157148214 0.00020628218244438885 0.0004876107164826257 0.00020628218244438885 -0.0022826048779652744" free_energy=-131.60293068 pbc="T T T" +C 11.57422760 9.62556580 12.04010660 -2.06951962 -0.98826387 -7.60183339 +C 11.37186600 8.13062820 11.53351460 3.48573946 2.76121678 -0.12888560 +C 9.19645740 9.75752920 12.07134780 0.37784377 -2.64393569 -2.03644131 +C 9.10026760 8.30037320 11.58481760 0.98318600 0.86676853 3.51549144 +C 10.60007020 11.06589940 8.34142380 -6.55713721 2.14011363 6.29224740 +C 10.51825720 12.42432560 9.09426740 -2.41926946 -3.06643870 -4.61546007 +H 12.40579340 10.11178480 11.48397940 -0.31875472 -0.13635568 0.37120558 +H 11.67054880 9.66075060 13.00543400 0.49185304 0.39981346 5.94345924 +H 9.21983320 9.79224640 13.08482640 -0.26393576 -0.08593542 3.76198426 +H 8.40074680 10.31884240 11.71576160 -2.01914704 1.22621584 -0.81239462 +H 11.44097020 8.12218000 10.44988000 -0.22915696 0.18732580 -0.92218634 +H 12.25961160 7.60559480 11.85213020 0.52302845 -0.76834609 0.46416666 +H 8.28760680 7.83241380 12.06848120 -1.25940400 -0.83375102 0.58742363 +H 8.98703600 8.26317140 10.57580780 -0.18095441 -0.19807436 -3.49467542 +H 10.65955540 10.28557760 9.08931160 0.12005417 -0.52384112 0.15663997 +H 11.28055380 10.99459460 7.69159580 5.38083567 -0.54930706 -5.43519705 +H 10.42569820 13.17981820 8.39514060 -0.08139100 1.95226626 -1.63485779 +H 9.69546100 12.46640440 9.68977140 -2.54105649 -0.11353743 1.96640755 +H 11.31621700 12.53869400 9.61612580 5.43219825 0.84874430 3.59990616 +N 9.22532060 10.76461320 7.63447060 6.18669134 -0.55923857 2.01166906 +O 10.27447280 7.56682460 12.01624220 -2.98163350 -1.20674882 0.92000058 +O 10.32912760 10.32824680 11.58042700 3.47369216 1.39331352 -0.56428579 +O 9.22888560 9.66687780 7.19546120 -0.59023586 -5.00808409 -2.13502423 +O 8.38765860 11.55805380 7.55423620 -4.94352629 4.90607981 -0.20935993 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=3.0 energy=-132.3745545 stress="-0.002938435756008755 -0.0007556359856227907 -0.00023418026772395158 -0.0007556359856227907 -0.0007592954947704603 0.0005725610760328978 -0.00023418026772395158 0.0005725610760328978 -0.0009207449296466479" free_energy=-132.3745545 pbc="T T T" +C 11.42085740 10.13948260 11.41503020 -2.93142117 -2.55976607 2.35792420 +C 11.44601180 8.59017820 11.16779140 -4.29684776 4.49038857 -1.88746266 +C 9.07456040 10.04944000 11.95804140 2.40711492 -2.48531099 1.36204850 +C 9.15350220 8.51384460 11.68418480 -0.80041503 1.73137619 0.42483283 +C 9.29722920 11.60747580 7.60376820 -1.27914214 -1.81414669 2.18603922 +C 8.32144780 11.99029600 8.68718560 -0.27780660 -2.73979145 -1.60478941 +H 12.07487640 10.61597720 10.80974360 1.97032952 1.92742097 -2.23394765 +H 11.67134000 10.29713720 12.46872400 0.20611113 0.20026750 0.38758499 +H 9.28695080 10.20912660 13.03419900 -0.20826336 0.04195268 0.21890434 +H 8.16687160 10.47942420 11.70111220 -2.12507020 0.80747298 -0.61741021 +H 11.20239100 8.47004320 10.12272400 0.22268418 -0.27963936 -1.09180349 +H 12.30713120 8.18795520 11.40910940 4.59768363 -2.15589392 1.29409183 +H 8.40294600 8.03469800 12.31300260 0.21315669 -0.56520632 0.43919519 +H 8.83138620 8.37861600 10.67083640 -0.09990146 -0.31891351 -1.28202819 +H 10.02317320 12.29148380 7.49368540 2.76147097 2.78710663 -0.51328893 +H 8.82765660 11.41388160 6.69938980 -1.02526563 -0.51200290 -1.98359340 +H 7.54634580 11.23202120 8.80797180 -0.13976538 -0.26680508 -0.05307198 +H 8.78733420 12.10613560 9.58649920 1.53063982 0.35481599 2.74196959 +H 7.85628460 12.86402580 8.43743960 -1.38284576 2.68696481 -0.82920104 +N 10.06138340 10.32060680 7.96476100 -11.28723174 2.63210453 -1.53971660 +O 10.44393340 8.01501820 11.90391660 -1.10879766 -1.76236632 2.04374270 +O 10.06383380 10.67399520 11.21357240 1.96586124 0.90975945 -1.45324399 +O 11.16733120 10.34771980 8.05020780 13.70311060 0.55762755 1.03035852 +O 9.34786840 9.37190900 8.11732880 -2.61538882 -3.66741524 0.60286567 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=3.0 energy=-132.63844062 stress="-0.0013110588824789824 -0.0008329687205981231 -0.00031325519514159176 -0.0008329687205981231 -0.0012021609509183023 0.00045852237541275703 -0.00031325519514159176 0.00045852237541275703 -0.0012899008219006962" free_energy=-132.63844062 pbc="T T T" +C 11.58162200 9.99622740 11.62437480 -2.68603725 -0.77407473 -3.40154770 +C 11.46530700 8.55902180 11.11612380 0.86314518 0.96748585 0.06925841 +C 9.27816780 9.92587220 12.11491180 0.54120258 -1.29742434 0.11282269 +C 9.20835420 8.50826000 11.68738400 0.56763665 -0.38142646 2.03446997 +C 9.00673620 11.67371440 7.72015160 4.47488415 2.35725874 5.67112288 +C 8.38099940 12.09108980 9.11719400 -1.17638426 -1.46773988 -5.23967606 +H 12.23460360 10.51074540 10.96665280 0.78941058 1.00257513 -0.63961006 +H 11.87672860 10.04951420 12.60253260 0.75959592 0.15360575 2.96923274 +H 9.48850340 10.01585680 13.12930980 0.28754275 -0.19611673 2.73794234 +H 8.41705800 10.45732320 11.94931940 -2.85300708 1.16104380 -0.53043914 +H 11.24510840 8.49929240 10.05146440 0.03764107 0.40648499 -0.66263468 +H 12.38796120 8.02758160 11.30259300 0.72606382 -0.32262394 0.04058602 +H 8.46876600 7.97611360 12.28904080 0.09555555 -0.42430116 0.29008926 +H 8.89381120 8.47488660 10.70770660 -0.73489394 -0.23561796 -2.88803562 +H 9.78061020 12.42147780 7.47670760 -0.40282735 -0.00770242 -0.41596755 +H 8.38251400 11.45716180 6.99688640 -3.52615712 -1.00308594 -3.65672290 +H 7.68878040 11.35561000 9.34089000 -1.49326334 -1.84069737 0.88153303 +H 9.02106840 12.23938880 9.85198140 3.42534020 0.64388593 3.32294659 +H 7.81894920 12.92319420 8.89621180 -1.34848878 2.49142269 -0.28018411 +N 9.80258220 10.46642240 8.00718980 3.18578726 1.09209728 -0.87271395 +O 10.49758220 7.89091580 11.82081600 -1.83635942 -1.43463909 1.39977234 +O 10.23494180 10.61195240 11.44355540 3.40281452 1.41715050 -1.58551296 +O 11.05221560 10.48103900 8.04143540 0.32756590 1.46310258 -0.07256787 +O 9.23531920 9.44042400 8.16708280 -3.42676760 -3.77066322 0.71583633 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=3.0 energy=-132.66219955 stress="-0.0025962105525688126 -0.00021725773268754467 -0.00042829723707824566 -0.00021725773268754467 -0.0011104255279369012 0.0001204074741171008 -0.00042829723707824566 0.0001204074741171008 -0.0007652161716027458" free_energy=-132.66219955 pbc="T T T" +C 11.35574820 9.90919520 11.39079800 4.26994666 -3.74182947 1.32611645 +C 11.42561300 8.43387740 11.10323320 -2.02333759 -0.63724560 -0.46851556 +C 9.19431480 9.64234460 12.13975380 0.19915145 1.93777650 -1.19280215 +C 9.24112900 8.20305660 11.83950720 -1.64928809 1.06131002 -1.44414870 +C 8.72423780 11.02588420 8.51633200 0.87164963 1.76083974 0.73997026 +C 8.62395300 12.41502380 9.13282420 0.09337718 -1.34454133 -2.02794548 +H 11.98914780 10.38795460 10.73987880 1.82261474 1.48877455 -2.01299637 +H 11.77612020 10.05008000 12.36046700 0.79133733 0.23671370 1.71069250 +H 9.45253280 9.85143960 13.14318600 0.60636479 0.15426319 1.69197911 +H 8.22200880 10.12893620 11.98726160 -0.06406036 -0.11035861 -0.38151641 +H 11.13816480 8.22842700 10.05764020 -0.14877763 0.10259272 -0.18374128 +H 12.36141600 7.98784780 11.24905180 1.70487937 -0.62233950 0.53968320 +H 8.59789900 7.69034460 12.48929720 -1.20374820 -1.03977611 1.30359131 +H 8.84121980 8.05808840 10.83009340 -0.22784377 -0.15505768 -0.69040800 +H 8.15395540 10.94469580 7.63999740 -0.78839609 -0.18843248 -1.67364803 +H 8.38661280 10.27919880 9.17755340 -0.23346325 -1.20099295 0.99599062 +H 9.24893420 12.47013240 9.94519440 1.64906328 0.19169262 2.27844596 +H 8.91760860 13.16142480 8.43056060 0.22992975 0.83280655 -0.74486439 +H 7.63981660 12.59626020 9.44264160 -1.79003019 0.30857609 0.48844505 +N 10.15976960 10.65715500 8.13742560 -8.85047307 -8.11517340 -0.26530953 +O 10.47763200 7.70588080 11.95827320 3.52832639 -0.94758139 0.14156768 +O 10.17805220 10.38086280 11.30118500 -7.58121091 2.28866153 -0.35271858 +O 10.24160920 9.43874020 7.81063340 0.35788363 0.11114026 -0.06320477 +O 10.98400820 11.41219520 8.16775720 8.43610497 7.62818107 0.28533712 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=3.0 energy=-132.11804754 stress="-0.0012617088551639412 -0.00020650411178437788 0.00016812158316572038 -0.00020650411178437788 -0.002232215271131736 0.00014328762323680017 0.00016812158316572038 0.00014328762323680017 -0.001321781520530848" free_energy=-132.11804754 pbc="T T T" +C 10.97777520 10.25623460 11.20494440 1.78695201 -1.60912431 1.83634273 +C 11.30571180 8.72706340 11.19522020 -1.47870325 2.77866797 -0.25564304 +C 8.82600120 9.84921680 11.85085760 -0.88472781 -3.53151237 -3.09586710 +C 9.13593520 8.32572940 11.76373120 -1.68669448 0.98396857 -0.40366374 +C 9.19520840 10.84501360 7.62761640 0.28158480 1.07350544 -1.14448170 +C 9.00915140 12.37433080 7.51458920 2.86756130 -2.92061599 0.80630538 +H 11.65451340 10.74773220 10.53971140 0.07111321 0.71132231 -1.10882236 +H 11.27653300 10.60866820 12.21815160 -0.25155758 0.14118801 0.11060118 +H 8.96360960 10.18100920 12.77929120 0.59543780 1.50115219 4.43181728 +H 7.83002700 10.05737680 11.50822060 -1.04745937 -0.01941277 -0.00861104 +H 11.18888320 8.39670040 10.21224520 -0.32286695 -0.88567092 -2.28961535 +H 12.27044720 8.52665900 11.48386060 2.68794203 -0.30575801 0.88905197 +H 8.48650200 7.82502760 12.45989400 -0.19876141 -0.65029399 0.76158119 +H 8.83995820 7.95455380 10.75860220 0.16850370 0.11957187 -0.14340316 +H 8.82708680 10.33174240 6.75062480 -0.30929363 -0.35834542 -0.48167214 +H 8.72169500 10.45228400 8.48215440 -0.75697100 -0.65027550 1.34830043 +H 9.41547800 12.80876840 8.38214860 0.31802247 0.80671121 1.51524935 +H 9.61082860 12.72962080 6.73800620 0.89142373 0.71541695 -1.69737842 +H 8.03595500 12.61144940 7.38046820 -3.39842393 0.77109955 -0.43342949 +N 10.64025460 10.29287020 7.75947760 -3.12298842 19.14166833 0.70549935 +O 10.46214260 8.05843940 12.04372280 -0.27016713 -1.42894609 1.73247090 +O 9.63671040 10.48487080 10.96524080 0.83191002 2.18421822 -2.47709577 +O 10.79905940 9.22980540 7.72847420 2.75693424 -18.77026986 -0.61788953 +O 11.50324780 11.19327680 7.94184900 0.47122964 0.20173462 0.02035308 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=3.0 energy=-132.90464604 stress="-0.001191616539159526 -0.0003155406485382164 -3.471244011301953e-05 -0.0003155406485382164 -0.0015052301904117263 1.2352458363871291e-05 -3.471244011301953e-05 1.2352458363871291e-05 -0.0010860579148453393" free_energy=-132.90464604 pbc="T T T" +C 11.51276960 10.00657280 11.48581140 -1.40758516 -1.53468615 1.14782502 +C 11.40771220 8.49921960 11.20082100 -1.76568436 1.88924889 0.95783573 +C 9.19834360 9.93814720 11.98566500 -0.44876973 2.11451305 0.54562263 +C 9.05547040 8.47954620 11.73481220 5.88767488 3.33246661 -2.93659089 +C 8.64358620 11.14535660 8.39156640 2.25187014 -0.36158228 3.69649566 +C 8.95538580 12.51202940 8.82014080 0.67961158 -0.00537013 -0.34917130 +H 12.21936480 10.47583700 10.87182620 1.25748853 0.84113995 -1.13979757 +H 11.76779780 10.14343320 12.54389520 0.24802130 0.09537204 0.35129973 +H 9.38333980 10.14570720 13.04535540 0.13278629 -0.15402569 0.48110144 +H 8.27503320 10.50843300 11.75100480 0.12013034 -0.20589863 -0.15473441 +H 11.24933660 8.36573580 10.17253440 -0.45840275 -0.29567616 -2.06105144 +H 12.29482120 8.03121360 11.45192080 2.00038002 -1.29046774 0.82914036 +H 8.39905060 8.03386880 12.28255420 -4.14651582 -2.88093758 3.65024919 +H 8.86922720 8.39175660 10.71005640 -0.87338483 -0.55641864 -2.21049420 +H 8.01343820 11.07457540 7.61711840 -2.55839708 -0.34780584 -3.16296289 +H 8.27224700 10.54998900 9.24143920 -0.18270819 -0.01727693 -0.19803057 +H 9.66640240 12.58725580 9.59708640 1.08352562 -0.38128927 1.11256149 +H 9.31068840 13.13442060 8.05022840 0.63414991 0.78539226 -1.49445363 +H 8.11891660 12.99460900 9.17968780 -2.43470963 1.04907744 0.91423355 +N 9.88073440 10.39729060 8.00074840 -1.47891447 2.93699538 0.42033560 +O 10.34979480 7.89659580 11.95376840 0.37689476 -0.85994096 0.73273460 +O 10.25412180 10.62313540 11.24504580 -0.95273244 -0.50900527 -0.24115932 +O 9.78436140 9.24601620 7.83805700 -1.59839612 -6.99570963 -0.59335302 +O 10.90967460 10.96405420 7.82114020 3.63366719 3.35188526 -0.29763575 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=3.0 energy=-133.35235491 stress="-0.0014842038880910876 3.7368813913977196e-05 0.00014161889959841314 3.7368813913977196e-05 -0.0004494242336656121 6.906850877947852e-05 0.00014161889959841314 6.906850877947852e-05 -0.001155834797461551" free_energy=-133.35235491 pbc="T T T" +C 11.27156280 10.03106820 11.28531820 -3.97265136 -3.02348294 2.70765210 +C 11.36683280 8.51942180 11.61432140 1.20198003 1.28102807 -0.37795968 +C 9.03633460 9.93597900 12.01651720 1.13401589 -2.22543587 2.54929685 +C 9.19990220 8.42398380 12.30858500 -1.35915605 1.21621644 -1.32445448 +C 8.93485260 10.54250580 7.97114900 -1.80234545 -3.30216340 0.90000205 +C 9.24906780 9.02684780 7.82282340 -0.70719419 2.13064026 -1.18812467 +H 11.81553040 10.30512880 10.49814060 2.15161684 1.12804034 -3.56635297 +H 11.54083640 10.55343480 12.14651480 0.69415145 1.33174601 1.80411262 +H 9.24084640 10.46976040 12.93795820 0.23180534 0.48044336 0.89345681 +H 8.07121520 10.15672460 11.75348320 -2.87280889 0.53193916 -0.87705592 +H 11.19521780 7.97795480 10.70616440 -0.40726701 -0.75975525 -1.03664316 +H 12.39191840 8.29489580 11.91529080 0.24123058 -0.13573733 0.31371681 +H 8.56775520 8.13070440 13.10393780 -0.81280110 -0.41104858 1.28345947 +H 8.85354140 7.88056100 11.41366300 0.03353005 -0.24287632 -0.35891622 +H 8.37053320 10.67033080 8.90294740 0.14287157 0.27553512 0.19903387 +H 8.27566040 10.86916180 7.20515020 -0.60290899 0.55021189 -1.04890606 +H 9.78781840 8.87315820 6.91185720 0.63304504 -0.23593414 -0.80112531 +H 9.81206440 8.68903520 8.62318680 1.25840664 -0.74713391 1.78665542 +H 8.34521960 8.45779600 7.74833720 -0.94530548 -0.33558278 0.06973588 +N 10.05070060 11.41113440 8.02069580 0.48644744 -1.35713288 -0.05343309 +O 10.49382560 8.10939640 12.62704140 1.32938487 -0.42150396 0.91618582 +O 9.85612880 10.32205760 11.02866480 2.41489007 1.26156684 -2.93299559 +O 9.82078800 12.57740140 8.04230200 -1.04495304 4.37249008 0.07822344 +O 11.16503500 10.93770560 8.03856380 2.57401577 -1.36207021 0.06443601 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=3.0 energy=-132.91079033 stress="-0.0007053536203990526 -0.00018233791843381769 0.00033483419557834556 -0.00018233791843381769 -0.0012942615458741314 -0.0001507855918402876 0.00033483419557834556 -0.0001507855918402876 -0.000740052273018413" free_energy=-132.91079033 pbc="T T T" +C 11.44805000 9.61817220 12.18942740 0.38533028 3.15178334 0.85436764 +C 11.21298380 8.18998100 11.98887020 1.88520395 1.30248140 -0.89459099 +C 9.17321180 9.98350820 11.68312360 2.11599911 6.12449529 -0.91785442 +C 9.01524700 8.66537060 11.47614600 -0.90360300 -7.62175967 -1.08856254 +C 10.25960640 10.13197200 7.64873500 1.42062090 3.47017494 -1.47106084 +C 11.64980260 10.67554220 8.07824140 -3.12968371 1.43935269 -1.62118297 +H 12.44897480 10.01173940 11.92637540 0.00427979 -0.54717437 -0.08633405 +H 11.29220360 9.93368280 13.25020660 0.01944245 -0.36998892 -0.01155372 +H 8.97513100 10.30538160 12.64522320 -0.58793331 0.55794247 2.68254356 +H 8.56703100 10.61722820 11.04892580 -0.49971539 0.12003483 -0.56622528 +H 11.49322840 7.99173000 10.99062740 0.49726740 -0.62276421 -2.09545425 +H 11.86098380 7.65524640 12.59117680 1.60808232 -1.46305144 1.59661760 +H 8.01336800 8.25913280 11.75113860 0.32641808 0.35818445 0.06813603 +H 9.14810600 8.34758400 10.41761300 0.08183829 0.26434387 -0.00100901 +H 10.02353600 9.21310700 8.03577220 -0.67515660 -2.43160728 1.06988523 +H 10.20357280 10.13915640 6.54466640 -0.12092790 -0.23093952 0.14271530 +H 11.84839920 11.66166540 7.65302440 -0.06491865 0.05415819 -0.22215503 +H 11.64719660 10.76505220 9.09687600 0.09869531 0.26924164 3.04380195 +H 12.36779140 10.01495800 7.79858780 2.37539356 -2.16428923 -1.03773003 +N 9.12790280 11.09135760 8.05239860 3.10606873 0.90800517 -0.89067279 +O 9.96870660 7.82444000 12.24585160 -4.43502966 -0.47675936 0.65073661 +O 10.55527320 10.44330280 11.40788720 -0.52467517 -0.77163389 -0.24023380 +O 8.12013080 10.58049940 8.43768680 -2.98391907 -1.29342943 1.09526778 +O 9.33865780 12.31011420 7.94744320 0.00092231 -0.02680097 -0.05945197 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=3.0 energy=-145.73672191 stress="-0.0017845263517653747 -0.00019249883938888144 0.0003762422582967203 -0.00019249883938888144 -0.0008524159585589679 0.0003043154192054979 0.0003762422582967203 0.0003043154192054979 -0.0016401506899332231" free_energy=-145.73672191 pbc="T T T" +C 11.39766260 11.03598700 8.46734520 0.39875147 5.30159225 0.44551130 +C 11.43287880 9.69218580 8.09201560 1.07253330 -2.76990199 -0.86245657 +C 9.10791660 11.11691720 8.39824740 -1.04489901 -3.40742308 0.09492495 +C 9.09152660 9.60731720 7.98062660 2.39990213 2.03085374 5.00573930 +C 9.68372780 9.99251800 13.12345160 0.43325377 -1.58553170 -0.72162677 +C 9.62356060 8.95715100 11.97081240 -0.50235113 0.29708679 1.97442701 +C 10.30604400 11.27551420 12.75896420 1.08225276 0.46394780 -0.36734592 +H 12.24451140 11.65970540 8.08760740 -0.26177406 -0.50293914 -0.02253102 +H 11.40233800 11.19431700 9.54039700 -0.02615441 -0.20814337 0.83967858 +H 8.95660360 11.16652180 9.44553880 0.04027199 0.01028246 1.91900597 +H 8.26707920 11.54339440 7.98921880 -2.26128481 1.45937464 -1.35851540 +H 11.50932340 9.57658480 7.03099880 0.38083276 0.05320106 -1.50795002 +H 12.27526320 9.15120760 8.53177640 0.47563190 0.05899560 0.13626477 +H 8.29180660 9.10093780 8.42145560 -1.44524323 -1.01801038 0.91796265 +H 9.06207600 9.52863700 7.00145160 -0.02385353 -0.48406346 -5.31871146 +H 8.70073500 10.13950040 13.46298060 -1.84680291 0.35367342 0.63334492 +H 10.19999220 9.53071100 13.94896300 0.52638340 -0.35405915 0.70230638 +H 10.59107240 8.79809900 11.62930900 2.26746720 -0.47026039 -0.76150860 +H 9.13493400 9.39648940 11.16064480 -1.15074638 0.86841729 -1.67407176 +H 11.34138120 11.16845900 12.41792700 0.25545747 -0.16877126 -0.10362044 +H 9.78838000 11.78176820 11.97258920 -0.63504829 0.43546885 -0.91720426 +H 10.34410560 11.97188720 13.57179460 -0.01177708 0.58500586 0.89502926 +H 8.11319700 7.81282560 12.53315180 -3.62538471 0.36609783 1.04273752 +H 9.47784540 7.21092560 12.97864280 0.84359580 -0.83041744 1.12419469 +N 9.00946740 7.67711620 12.24392840 2.35439586 0.02484910 -1.82650653 +O 10.32140800 9.00906660 8.50557480 -2.71490305 -1.37559316 0.69209421 +O 10.20580860 11.75096000 7.97938760 3.01949280 0.86626781 -0.98117276 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=3.0 energy=-144.69232259 stress="-0.0024723217394235493 0.0002106067368724396 5.359327984521792e-05 0.0002106067368724396 -0.0008093544888656012 -0.0009990093596552374 5.359327984521792e-05 -0.0009990093596552374 -0.002468273253185645" free_energy=-144.69232259 pbc="T T T" +C 11.36028420 11.30843380 7.97054580 1.16366472 -1.72854364 0.51842545 +C 11.43843220 9.77022200 8.24681900 -2.76877264 3.85307369 3.04622710 +C 9.12096680 11.23433080 7.75927560 -1.24091327 -3.15989449 1.98085342 +C 9.14205520 9.70944200 8.13678720 -1.87364081 1.71608583 -3.83757330 +C 9.27435300 8.63074440 12.70499920 2.94702837 -0.62582537 1.12566411 +C 9.94868680 9.92171080 12.78769420 -0.44345308 3.32786952 -1.07212028 +C 9.61320800 7.76686660 13.87199540 1.53614481 0.20284046 -0.86685495 +H 12.28300440 11.58700600 7.47324760 0.26783496 0.34244916 -0.57480459 +H 11.34942220 11.83834120 8.92125920 -0.24596709 0.28081013 0.60721199 +H 8.93596640 11.73215540 8.66268020 -0.22526719 1.33448908 2.06216273 +H 8.32039640 11.45236880 7.14583020 -1.96935118 0.37399021 -1.78370928 +H 11.56882060 9.26116360 7.40519540 0.49001313 -2.47448861 -3.99698319 +H 12.17828660 9.57334160 8.94802460 1.64417709 -0.49630002 1.44887937 +H 8.24109200 9.43723180 8.60437280 -1.54363066 -0.36502337 1.06759011 +H 9.13180680 9.16837700 7.15972400 0.14397567 -0.17144867 -0.08101584 +H 8.28607500 8.76095120 12.62374240 -4.22419409 0.47625495 -0.32964607 +H 9.61792640 8.16759820 11.83580060 0.49532508 -1.09658416 -1.94145405 +H 10.99012200 9.87486020 12.86726040 2.11133422 -0.72683729 0.13798588 +H 9.69485980 10.49027560 13.68928480 -0.44112906 0.10933481 0.19989029 +H 10.67489880 7.58714020 14.00776040 0.69758144 0.08986833 -0.29970024 +H 9.32132900 8.16272540 14.77322500 -1.02959381 1.34532604 2.47464404 +H 9.19564460 6.82495580 13.82731220 -1.22728398 -2.40304166 -0.31674946 +H 8.81505020 11.16310740 11.65848280 -1.90097048 0.79261239 -0.24897990 +H 9.90330560 10.46737520 10.87011180 2.15298733 -5.89798428 -10.52659851 +N 9.75116060 10.88083560 11.60511020 -0.67639755 4.41455391 11.68729184 +O 10.17604060 9.38472780 8.89108620 3.54158662 -1.07345268 1.95766287 +O 10.25603460 11.60815840 7.18588620 2.61891144 1.55986573 -2.43829953 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=3.0 energy=-144.29256644 stress="-0.0020806680716233808 7.666037464625574e-05 0.0002089072550770802 7.666037464625574e-05 -0.000711315441259496 0.0002537761721906659 0.0002089072550770802 0.0002537761721906659 -0.0030424214576081276" free_energy=-144.29256644 pbc="T T T" +C 11.42924620 11.09924820 8.49185900 0.87489996 0.46024056 0.66226388 +C 11.54381680 9.62121820 8.44256220 -0.99998323 1.54467203 0.34313164 +C 9.08306500 10.99365220 8.46440060 1.95187786 -2.36044717 -8.23844682 +C 9.19253240 9.50489700 8.33286920 0.89519861 -0.22080104 2.38383764 +C 10.27314240 9.85871820 12.57060980 -5.87673137 1.01211144 6.66031706 +C 8.90796320 9.21092700 12.13921420 3.08563665 -0.79776854 0.73622184 +C 10.13791700 11.34009540 13.11632100 -7.97873491 -5.77594382 -4.62101426 +H 12.24841480 11.59345320 8.01110840 1.07296891 0.31365171 -0.45220409 +H 11.38970920 11.47744920 9.51027420 0.26428533 -0.07575266 0.97773317 +H 8.97731220 11.27903020 9.36265160 -0.66428211 2.38823529 7.07488528 +H 8.26651960 11.30153520 7.81851940 -0.35094569 0.51261283 -0.10969730 +H 11.67166380 9.29919400 7.46865980 0.45903165 -0.77431133 -2.72436077 +H 12.32463700 9.30193480 9.01762500 2.60987067 -0.96404409 1.64765756 +H 8.37717380 8.99595800 8.83507680 -0.35209105 -0.25895774 0.46143628 +H 9.21548480 9.13784940 7.35293440 0.04214036 -0.25540045 -2.10729062 +H 10.62273340 9.26941680 13.40971960 0.49285140 -0.50377983 0.36379800 +H 10.88360400 9.80526220 11.85842000 5.26369746 -0.41471545 -6.13122251 +H 8.51060740 9.83814380 11.44552240 -1.42259063 1.93330064 -2.59649446 +H 8.22933800 9.22184280 12.92259440 -1.42024473 -0.02304468 2.04124824 +H 9.70930320 11.89991320 12.32180460 -0.20921672 1.07185110 -1.10881230 +H 9.38259740 11.36563260 13.84227280 -1.10226786 -0.03949718 1.64299565 +H 10.92385380 11.69430080 13.40899340 8.98726530 4.02338350 3.32413328 +H 9.29402040 7.25376640 12.26009420 1.10040327 -2.46362039 2.63303168 +H 9.62789300 7.87118140 10.87430980 1.73107139 -0.15482771 -2.21657011 +N 8.99098700 7.86997660 11.60321500 -2.63542721 2.16895592 -0.79197655 +O 10.42804380 9.04213360 8.99079860 -2.69316296 -1.00055277 0.83533418 +O 10.31855280 11.55456480 7.84050160 -3.12552035 0.65444985 -0.68993560 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=3.0 energy=-144.91171429 stress="-0.001503849025581787 0.0005367649226903512 0.0006597554703252352 0.0005367649226903512 -0.0015957831033156468 0.00037958574735432815 0.0006597554703252352 0.00037958574735432815 -0.001629065239197379" free_energy=-144.91171429 pbc="T T T" +C 11.31822220 11.10639240 8.50529000 2.03241610 -0.37236900 -0.85933455 +C 11.37165440 9.66233160 8.21948940 -1.56139353 -1.90868253 -0.50302950 +C 9.10765000 11.13454640 8.37709400 -7.72325689 -3.57300643 1.85005282 +C 8.95794460 9.57890940 8.07860440 4.81864160 4.80208698 -1.68891285 +C 10.29559780 9.90754820 12.28134840 -0.20984834 -0.17750952 3.40803271 +C 9.09099080 9.04217660 12.71028620 -1.33290927 3.63232070 -2.28612499 +C 11.30037580 10.21145660 13.43253880 -2.67522831 -1.66067038 -1.18488052 +H 12.26035820 11.55729920 8.12593700 -0.54854341 0.29918190 -0.23356802 +H 11.36530820 11.19513240 9.54547140 -0.23618850 0.59303814 2.35841661 +H 8.94180300 11.20970000 9.45228200 0.00396875 0.18180177 0.99817726 +H 8.22473660 11.61574260 7.92115240 0.00725593 0.24245992 -0.12367886 +H 11.50047580 9.45331440 7.16267560 0.04332540 0.12523445 -0.87800313 +H 12.16560620 9.08770400 8.70566960 0.02970766 0.18911369 0.49663351 +H 8.15791020 9.12625400 8.42530940 -4.18662001 -2.12071724 1.93052551 +H 9.05970720 9.52033800 7.02700020 -0.53248523 -0.31930367 -2.01129214 +H 10.79128580 9.41734480 11.54643500 1.76850127 -1.83907459 -2.62197528 +H 9.99764940 10.81248980 11.85566160 -0.96963515 1.82071718 -0.76035295 +H 8.51406640 9.63826240 13.41322800 -0.23791398 0.03262566 0.61227782 +H 9.39948360 8.18620060 13.17066240 0.84344489 -2.73892919 1.26359296 +H 10.80583660 10.72875840 14.19114720 -0.92272280 1.25274140 1.54014833 +H 11.60148600 9.29690140 13.86396580 0.70321806 -1.42034620 0.62400790 +H 12.11899780 10.73852160 13.12596680 2.41301596 1.57095618 -0.99735793 +H 8.65916140 8.36232900 10.87601040 1.65210291 -1.53375978 -2.57668127 +H 7.74460760 9.50437760 11.25532460 -2.79467545 5.38199510 -1.98671002 +N 8.15080460 8.75497440 11.58576820 1.79761412 -4.30210340 4.96091355 +O 10.09687060 9.00366440 8.59612300 2.49466372 -1.49825679 1.67906149 +O 10.17237280 11.68586040 7.97944800 5.32354450 3.34045568 -3.00993845 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=3.0 energy=-145.99033925 stress="-0.0014156206316801102 -0.00012605965995131816 5.280849121225674e-05 -0.00012605965995131816 -2.8190306495327435e-05 0.00010935285019482916 5.280849121225674e-05 0.00010935285019482916 -0.001643258256187382" free_energy=-145.99033925 pbc="T T T" +C 11.41837960 11.15802780 7.94320380 -2.72329853 -2.35327149 -0.41428591 +C 11.33756480 9.59955840 7.87423460 3.67915643 2.59850033 -2.99394624 +C 9.07454600 11.13165580 8.24521060 1.43371496 -1.97801410 0.75679710 +C 9.04745720 9.58138460 8.06256500 1.17880117 1.91702946 5.25059894 +C 9.82185900 10.11612460 12.35343220 1.13982708 0.30738835 1.25133236 +C 9.49440540 8.80237920 13.04631760 -0.73059382 1.73817806 -2.61014752 +C 11.22214500 10.16934400 11.82919420 -0.07516034 0.51227753 -0.68291217 +H 12.15433000 11.58317000 7.34966160 1.57138625 0.79814855 -1.42368752 +H 11.54239980 11.40599460 8.94032880 0.56399096 0.80215103 2.56325216 +H 9.13571120 11.40221760 9.31970340 0.10469347 -0.21728339 0.05122227 +H 8.18429520 11.51666500 7.87905040 -1.94456836 1.11888135 -1.01834420 +H 11.30806420 9.34188880 6.79600280 -0.02807784 -0.11243287 -0.32144264 +H 12.27501140 9.20957780 8.24496640 0.69435505 -0.38012743 0.36446021 +H 8.28990220 9.16240800 8.75290920 0.18058088 -0.10314852 -0.26639744 +H 8.87513280 9.32169740 7.10766100 -0.47753631 -1.11620914 -3.83224262 +H 9.16641860 10.30368420 11.56012240 -1.51177875 0.15092036 -1.51000596 +H 9.67442420 10.94985700 13.05351980 -0.09115688 0.09992229 0.28435392 +H 10.16435560 8.62827840 13.78923200 2.35835574 -0.59376991 2.50076988 +H 9.59944920 8.02898340 12.33244680 0.40184380 -1.27299350 -1.07777020 +H 11.93721100 9.98582400 12.57870820 1.16011830 -0.31469175 1.40829538 +H 11.40367280 9.44675640 11.06155700 -0.01170562 -0.84407177 -0.78496557 +H 11.49991340 11.12200380 11.38827440 -0.09143862 0.57623685 -0.15603339 +H 7.44480580 8.82804440 12.89913020 0.11490017 -0.24585494 -0.60375916 +H 7.97928940 9.42221700 14.24889460 0.32778022 0.17239044 0.46253683 +N 8.20965840 8.71117260 13.55933420 -2.98520290 -0.28403973 1.51285194 +O 10.34988460 9.08090140 8.54581460 -4.48804305 -1.73662876 2.03947832 +O 10.14731760 11.68266360 7.52458720 0.24905656 0.76051271 -0.75000878 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=3.0 energy=-145.3997557 stress="-0.0010849538418130438 0.0006382966875957551 -0.000257070783990309 0.0006382966875957551 -0.0011236829177428977 0.0009688164462323429 -0.000257070783990309 0.0009688164462323429 -0.0007905221893498749" free_energy=-145.3997557 pbc="T T T" +C 11.41413580 11.17810980 8.48217200 0.45310216 -2.24922683 0.59209010 +C 11.47530780 9.69500240 8.05580620 -2.14739377 2.22881148 -1.67494291 +C 9.06041580 11.24674660 8.10222920 6.64865991 -4.66158638 4.71499418 +C 9.20585700 9.73285540 7.72300900 -1.99125639 2.30946500 -1.37910692 +C 8.80097760 9.33298100 12.68925140 2.56174613 -4.45930752 -1.62949655 +C 10.34422480 9.54812840 12.57547060 -2.06308129 -1.95742696 5.46927628 +C 8.24661460 8.65925860 11.40455300 1.95971506 1.53450064 0.92047182 +H 12.33144200 11.65520600 8.23352220 1.10350354 0.68478407 -0.45764717 +H 11.34169980 11.19393560 9.56384000 -0.19922394 0.06606130 1.00473230 +H 8.91108180 11.25267520 9.22177480 -0.27199192 0.28047877 -0.56100865 +H 8.38872340 11.74170340 7.62640280 -4.33756221 3.32955357 -3.36217324 +H 11.70266920 9.65249660 6.97691160 -0.08434083 -0.05422029 -0.25103753 +H 12.18701980 9.17579660 8.55459960 2.39019564 -1.75195925 1.85625311 +H 8.28254920 9.24847560 7.95416620 -0.98733718 -0.67368896 0.41968186 +H 9.28211120 9.71010760 6.63534860 0.21565919 -0.08708376 -0.79789625 +H 8.59599260 8.66334200 13.53391600 0.06527161 -0.02483950 0.23452956 +H 8.35474620 10.19918180 12.86875340 -2.17089089 4.14539187 0.78108080 +H 10.55632540 10.14224760 11.80946440 1.13595999 3.03237731 -3.26827814 +H 10.80110460 8.61743380 12.40450860 0.70604979 -1.64426501 -0.54424022 +H 8.48711800 9.26838940 10.55112780 0.05860360 0.49100158 -0.71331805 +H 8.69721080 7.71948700 11.22397660 0.69900621 -1.34279948 -0.09886889 +H 7.22810040 8.52586280 11.45360380 -2.73242943 -0.29250299 0.10631811 +H 10.80797220 9.47145800 14.60554700 -1.02681681 -3.05514495 3.62605734 +H 10.54383840 10.96450000 14.05286480 0.35505202 -0.51796744 0.28650031 +N 10.95516840 10.03074160 13.87305320 0.45095666 4.08399334 -5.19723988 +O 10.21884040 9.06518160 8.31295180 1.66240861 -0.92283773 1.29776927 +O 10.39286120 11.84653720 7.88608620 -2.45356545 1.50843813 -1.37450065 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=3.0 energy=-144.50365397 stress="-0.0007470933631538859 0.0005045082542749834 0.00016806640198353842 0.0005045082542749834 -0.00033269625400840204 -8.404084684044843e-05 0.00016806640198353842 -8.404084684044843e-05 -0.004215285944334758" free_energy=-144.50365397 pbc="T T T" +C 11.39464520 11.11201240 8.62178800 0.01902580 -0.02500595 -8.70354316 +C 11.40734080 9.69074240 8.22251960 -2.38213611 -0.85172404 1.26797681 +C 9.03744760 11.12478640 8.44981540 0.85491434 -1.37978920 -7.98469322 +C 9.05808940 9.63866060 7.93309660 -1.11188674 2.09711496 9.59505648 +C 9.27235700 8.79406320 12.63585900 1.49510626 1.07864446 -3.85884852 +C 10.00298380 10.08842940 12.38233540 -0.29067497 0.20964651 2.37784478 +C 8.10375220 8.67121580 11.77427900 -2.79888195 -0.20962160 0.20752023 +H 12.27680320 11.59806040 8.15385740 -0.13777150 0.06159910 0.38609442 +H 11.37323540 11.22634660 9.55915120 -0.19853354 1.09803286 7.72539619 +H 8.93320340 11.21858300 9.40432860 -0.67178569 0.31567354 6.30056434 +H 8.25399140 11.63209920 7.90214200 -0.60513145 0.50029019 -0.05300927 +H 11.54068580 9.49362680 7.20982640 0.26538455 0.18647776 -2.43671980 +H 12.14863120 9.13248580 8.69808580 1.47418050 -1.05141895 1.32259944 +H 8.18666840 9.14936160 8.37324420 -0.53887747 -0.24776118 -0.29877447 +H 9.10719160 9.54726820 6.99963600 0.31263912 -0.48558060 -8.20309418 +H 9.93084500 7.99674200 12.41345800 1.12997686 -1.24850966 -0.21880157 +H 9.02819900 8.72620260 13.58287840 -1.30145965 -0.34746410 5.22609369 +H 9.36930580 10.93886640 12.61014900 -0.60302320 0.41437538 0.21476199 +H 10.22682720 10.20108200 11.39456020 0.52740442 0.07400263 -3.26776416 +H 7.37987920 9.49318780 11.85858040 0.00023529 0.35477900 0.32509512 +H 8.30485200 8.63833820 10.74925220 0.85624545 -0.07329779 -1.97821861 +H 7.48338640 7.78204400 11.94654560 0.08884174 -0.28231270 0.28476874 +H 11.89224140 9.61969640 12.89640820 1.84500705 -1.84833935 -0.86002647 +H 11.12364300 10.26071300 14.04039560 -0.58677025 0.11441921 3.41247064 +N 11.23713320 10.30662360 13.09132260 -0.36640270 1.73633818 -1.88165993 +O 10.12476660 9.01516700 8.58723320 2.21295327 -0.39133264 0.27904856 +O 10.24441640 11.74884820 7.97212460 0.51142057 0.20076398 0.81986192 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=3.0 energy=-144.36678984 stress="-0.002427646621168322 -0.0005452811186096169 -7.334427957220133e-05 -0.0005452811186096169 -0.0006160930930992649 -0.0009543488527728741 -7.334427957220133e-05 -0.0009543488527728741 -0.0026130341222365193" free_energy=-144.36678984 pbc="T T T" +C 11.21984180 11.20974740 8.34657740 3.61599726 -2.35491949 2.31289993 +C 11.16490900 9.65345220 8.59780480 4.48541378 2.89920916 -0.29495817 +C 8.99325480 11.20779220 7.84945880 1.22296621 -1.05611461 -2.65221058 +C 8.96043200 9.71678160 7.97377520 1.80351453 0.93594958 2.13816679 +C 9.32858040 8.95450860 12.87386080 -0.29985984 -1.46738402 2.57096665 +C 10.24595080 9.99337260 12.36786800 -0.56881958 0.75606914 0.96350326 +C 9.96076400 7.63570280 13.44344340 1.39808781 4.92558418 -0.51098313 +H 12.24841620 11.50309080 8.04993300 -0.21014498 -0.11480445 -0.24706299 +H 11.08405220 11.62728720 9.31715740 -0.44184998 0.94912049 1.40854213 +H 8.70858980 11.67380420 8.73241400 -0.53465615 1.20003044 2.05329919 +H 8.34873820 11.50055760 7.01973680 -0.26308867 0.27087247 -0.12218652 +H 11.47536000 9.21548620 7.69976200 0.84237464 -1.13737797 -2.20823733 +H 11.90701080 9.33576460 9.35566240 -0.09889080 0.25187975 0.13236763 +H 8.04985500 9.36616380 8.31517960 -2.19249050 -0.71518659 1.13373623 +H 9.14308920 9.21828640 7.09121360 0.69618828 -1.01589055 -2.64448177 +H 8.66873220 9.33526000 13.65932920 -0.11235707 0.43543911 0.35333429 +H 8.66113940 8.65359320 12.14249320 -1.54787545 -0.62570162 -2.10400295 +H 10.86497500 9.53172960 11.69850940 2.02673149 -1.29363648 -2.23044170 +H 10.89774340 10.26671320 13.19007920 0.33054091 0.77219627 0.36220678 +H 10.50988500 7.19590300 12.70275700 1.68203148 -1.46531260 -2.23271368 +H 10.64425020 7.89429800 14.22872120 0.64801769 0.15855469 0.80676577 +H 9.30309760 6.98504720 13.80051220 -3.26702791 -2.79516003 1.56078104 +H 9.09517060 11.59301240 12.40362420 -0.82181983 0.87913051 0.41074892 +H 9.15909880 10.89093180 11.05721680 -8.68733483 -4.41306587 -11.95047740 +N 9.62811860 11.12937760 11.70130160 9.23661789 4.11441136 11.98626896 +O 9.97879140 9.25899680 8.93618520 -5.78867896 -1.39837016 1.47617497 +O 10.33767760 11.60474580 7.44975180 -3.15358743 1.30447729 -2.47200631 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=3.0 energy=-145.12180601 stress="-0.0013073372328664553 0.00013703620259442498 -0.00046170304846330715 0.00013703620259442498 -0.0016171030374331125 0.00011854356600532915 -0.00046170304846330715 0.00011854356600532915 -0.0014650825068386868" free_energy=-145.12180601 pbc="T T T" +C 11.41420060 11.16163980 8.12451620 -1.62130088 -3.49193707 -1.12026327 +C 11.36248080 9.62505240 7.89463760 2.74981776 1.60607672 -1.61517488 +C 9.01949820 11.12709900 8.33974940 6.56626476 -3.02833532 2.44748328 +C 9.13603360 9.57360740 8.14516840 -0.61424125 3.03453702 0.45771238 +C 8.86530960 9.52795680 12.68043580 1.75299190 -1.47921402 0.77964435 +C 10.40807220 9.32139860 12.72538000 -1.33972622 2.74452421 -1.84504675 +C 8.19668120 9.18594000 14.00216900 -1.12107594 -4.31878796 -4.78625150 +H 12.13091480 11.61134460 7.55157020 2.41294750 1.11070091 -1.66141778 +H 11.57447100 11.35972700 9.10880980 0.71555387 0.59983719 3.55854921 +H 9.14601060 11.30440880 9.43623280 -0.33806381 0.18104684 -0.21558266 +H 8.19422180 11.54437900 7.98648560 -3.63870742 1.97029211 -1.95498444 +H 11.34124000 9.44330960 6.78471540 -0.20900188 0.06010149 0.31690168 +H 12.30023540 9.21252200 8.24815360 0.43109109 -0.47359984 0.31475605 +H 8.35284240 9.14555620 8.65708940 -1.87080550 -1.39768168 1.67685338 +H 8.93451080 9.41043060 7.14581280 -0.18587097 -0.64175655 -2.89365740 +H 8.68415620 10.51218660 12.43062960 -0.42667089 2.71503305 -0.52840875 +H 8.51323760 8.97397800 11.83132740 -0.65522688 -0.81720543 -0.52202134 +H 10.61204700 8.33879420 12.88280060 0.71112751 -3.30505682 0.36941779 +H 10.76805740 9.83929540 13.56137820 0.74909476 0.97749826 1.66817644 +H 8.36780000 8.10214220 14.19149240 0.10954627 0.36703747 0.32744975 +H 8.48866460 9.73725320 14.74969500 1.74564148 3.15384589 4.31403712 +H 7.14163600 9.24814900 13.85350300 -1.21354837 0.28116215 0.15949460 +H 11.06413620 10.69990980 11.43744440 -0.81940847 6.81038933 -0.77720779 +H 10.84209000 9.34712180 10.72593480 -0.04202866 -0.30223972 -0.52101129 +N 11.17894560 9.80675200 11.56167040 0.55989357 -6.81587737 1.37826920 +O 10.33338560 9.02904700 8.53944140 -0.59851752 -1.26000571 1.60632347 +O 10.23765580 11.69499340 7.70189440 -3.80977582 1.71961486 -0.93404086 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=3.0 energy=-145.7888171 stress="-0.0018005234894512326 0.0001348055371649073 0.0001228665787806258 0.0001348055371649073 -0.0003774715859341542 4.104566197399852e-06 0.0001228665787806258 4.104566197399852e-06 -0.0021401613064905857" free_energy=-145.7888171 pbc="T T T" +C 11.37458060 11.06487980 8.50297800 -1.79453779 0.08038306 -3.64510181 +C 11.42219740 9.66267720 8.09593300 -2.46019514 -1.50065636 -1.14983980 +C 9.00486600 11.01573160 8.35259120 1.76697518 -1.85268015 -0.66862192 +C 9.07319980 9.53451840 8.03459280 -0.38749359 1.19754347 1.10349487 +C 9.86621560 10.15219500 13.01844180 -1.37193554 1.42096869 -2.29324979 +C 9.54643660 9.03980380 12.10460020 0.41283502 -2.44226808 0.56515927 +C 9.62681540 11.52807560 12.36860540 0.48607017 -1.41084119 1.24971461 +H 12.18670980 11.57245960 8.05665720 1.15937356 0.98494343 -0.48727647 +H 11.38766800 11.15876380 9.51094000 -0.10528221 0.47984504 3.62844039 +H 8.94058000 11.11636840 9.37828980 -0.43175728 0.34438255 2.82557284 +H 8.20549780 11.47243780 7.89373540 -2.13442957 1.19262852 -1.24468358 +H 11.48685360 9.47681500 7.00932220 -0.01688301 0.59676202 -0.23164950 +H 12.21090520 9.12397780 8.48942040 1.93465438 -1.19975387 1.32859262 +H 8.25972500 9.01143240 8.46488900 -1.31644077 -0.64662394 0.63664229 +H 9.04951560 9.38650060 7.01502800 -0.27915810 -0.22552495 -3.05019815 +H 9.26599220 10.05205460 13.85113340 -1.58970771 -0.07664032 2.27880108 +H 10.83020140 10.07139240 13.33900520 3.15277764 -0.17484610 0.99287788 +H 10.13241280 9.02880660 11.22431480 1.09351871 0.18998739 -1.24243840 +H 8.56759340 9.08142820 11.72694960 -1.91824227 0.41012491 -0.47956144 +H 10.27903980 11.70007640 11.56363740 1.15532075 0.26799344 -1.35154184 +H 8.64644680 11.60822720 12.01345440 -1.90778153 0.05275155 -0.74518683 +H 9.75020940 12.30580400 13.07596440 0.31490371 1.09604486 0.97297897 +H 9.14168260 7.55972960 13.44741300 -2.11463479 -0.35079059 3.15406385 +H 10.61937880 7.47619780 12.91047720 0.69494283 -0.24272754 0.18277414 +N 9.65943120 7.63832720 12.65314220 1.56972323 1.26540044 -3.28978459 +O 10.20586140 8.93701200 8.52966660 2.53545255 -0.22726470 1.07167750 +O 10.16671780 11.66170400 7.91272100 1.55193159 0.77085842 -0.11165620 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2,4-trimethylbenzene perturbation=3.0 energy=-202.86802614 stress="-0.0014021529591901531 2.0756032492469635e-05 0.00044735994814486317 2.0756032492469635e-05 -0.0018475976628106845 3.5984391016274155e-05 0.00044735994814486317 3.5984391016274155e-05 -0.002874029173950109" free_energy=-202.86802614 pbc="T T T" +C 10.01898060 10.39181000 6.85694200 2.47779105 0.38091249 -0.75781250 +C 11.31504120 9.48802400 6.92956320 0.05405914 4.62413351 -2.29978245 +C 8.76747300 9.69183360 6.51473060 2.51461315 -1.25641063 1.26531764 +C 12.57918680 10.35201720 7.30025600 -1.97291510 -7.86998326 5.01134358 +C 9.25772640 10.46882260 12.46876520 1.16249088 -0.27729622 0.57316895 +C 8.94994900 10.03506800 11.22585100 0.35110894 -2.04342880 -4.20564338 +C 11.52911620 9.47533880 12.31133660 -1.74602567 0.04468349 -2.23348557 +C 10.54263380 10.16986940 12.97088940 -0.56235098 0.26398435 0.12357125 +C 9.88625720 9.27506200 10.37481920 2.63879106 4.65468046 12.63451591 +C 11.13234920 9.05164100 10.99003600 -1.42306476 1.10638329 1.29970465 +C 8.25935560 11.22092340 13.24896320 2.01582713 -0.73781713 0.49555175 +C 7.64077180 10.27020260 10.57554160 0.05221692 1.31850276 -0.15036630 +C 12.87216360 9.19713780 12.86861340 -4.24862333 0.19917970 3.69405525 +H 9.95430820 10.86501920 7.79842900 -0.40218357 0.70148672 1.72713621 +H 10.20066540 11.25031580 6.16446740 -0.03473272 -0.44573140 -0.01133397 +H 11.47160100 9.15188100 5.92568020 0.16524557 -0.73732196 -0.97501283 +H 11.14510940 8.68762260 7.52902500 -0.25435720 -2.56209071 2.19226055 +H 8.87445160 9.27976000 5.57707520 0.22705436 -1.16034461 -2.68259158 +H 8.67869420 8.85137260 7.16931960 -0.20186329 -1.29983979 1.05399133 +H 12.77807340 11.07947060 6.73512400 1.36882881 5.90468342 -4.82823367 +H 12.44121860 10.66026140 8.32624800 -0.00574157 0.57833636 0.62383531 +H 13.43548420 9.63996740 7.35788600 -0.09150488 0.42077662 -0.22220692 +H 7.54712100 10.90485340 7.35072700 0.08118652 -0.22447681 -0.40982813 +H 10.72261040 10.52632080 13.94783180 0.45247749 0.48596519 1.42515540 +H 9.70037080 8.96719540 9.53515240 -2.27536252 -3.25006237 -9.13811286 +H 11.83563600 8.52586180 10.47705700 2.21226763 -1.67498759 -1.78537197 +H 8.60401040 11.50096680 14.20482840 0.80262472 0.33521024 1.49547697 +H 7.95852880 12.08960040 12.80581640 -0.75175813 2.73376598 -1.66237766 +H 7.39100140 10.70524200 13.41689160 -2.51035119 -1.82816597 0.35823071 +H 6.81507500 9.93511820 11.12707240 -1.46146737 -0.70536976 1.35604155 +H 7.41652280 11.32650520 10.41444140 0.10637548 0.58422853 0.04992714 +H 7.49546040 9.82367020 9.61966380 0.35122803 -0.70746427 -1.11626593 +H 12.99172920 9.77103700 13.79532680 0.22538901 0.20779539 0.02004150 +H 12.90389700 8.19209220 13.17601580 0.26937029 -1.83555525 0.40383507 +H 13.59627360 9.38120820 12.24774820 4.33030041 1.12782891 -3.69379490 +O 7.68020420 10.43858580 6.49462460 -3.91694429 2.94380915 0.36905990 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2,4-trimethylbenzene perturbation=3.0 energy=-203.62727184 stress="-0.0014933266213841886 0.0003737403618466282 -0.0001463124582874952 0.0003737403618466282 -0.0022918255342950517 8.74264598431469e-05 -0.0001463124582874952 8.74264598431469e-05 -0.0027889344982258276" free_energy=-203.62727184 pbc="T T T" +C 9.99903720 10.29281660 6.70795120 0.00184296 -1.64041730 0.40443317 +C 11.23349060 9.48758020 6.96744540 0.83099404 0.35841464 1.02891392 +C 8.70941140 9.50150000 6.60649700 2.96797127 0.20055621 0.83599319 +C 12.53199920 10.28939820 7.10876280 -0.49227521 -1.67539840 -0.72987975 +C 9.21571820 10.14002660 11.30652140 -1.18220240 -0.40596216 2.42686267 +C 9.01901640 9.89734380 12.74487520 -5.12793320 0.98952096 -4.89240814 +C 11.70407420 10.00005540 11.65431220 -4.66574587 0.58362642 0.00977972 +C 10.46266080 10.17855940 10.86191460 4.47049864 0.01613535 -0.75725911 +C 10.03073820 9.73274500 13.50781240 5.62588013 -0.26316651 -0.04649074 +C 11.37177400 9.77913940 12.95298640 0.59150803 -0.48123030 2.69524091 +C 8.08441780 10.32404400 10.39796260 -0.78653921 -0.35665166 -1.28297894 +C 7.60291980 9.85050040 13.22189920 0.97972270 -0.20651134 -0.10501947 +C 13.03722820 10.15214360 11.11887060 -2.15542591 -7.83143527 0.34980552 +H 9.92265140 11.00539420 7.45938840 -0.38887253 1.68293826 1.93267541 +H 10.13226920 10.83763340 5.84745660 0.29658588 1.50804358 -2.59226282 +H 11.38692820 8.77609800 6.21238760 0.13348940 -1.30823267 -1.56296351 +H 11.12650840 8.89185160 7.86497460 -0.25694176 -0.34432817 0.70550369 +H 8.81797220 8.81446660 5.84818400 0.22724945 -1.82574422 -2.27732611 +H 8.65721000 8.91765900 7.47094780 -0.36735258 -1.31585519 2.14755412 +H 12.73578520 10.84600540 6.23520420 0.28171976 0.81368427 -1.43411863 +H 12.46772020 10.97024180 7.88099300 -0.21536225 1.74296731 2.06183830 +H 13.40911500 9.67639760 7.30245600 0.18761835 -0.45989550 0.05589302 +H 7.44272480 10.77853500 7.07082560 -0.79281488 2.25754409 2.63332569 +H 10.67545160 10.35297440 9.82218640 -0.21314196 0.16880124 -0.84230293 +H 9.89641540 9.56528420 14.51352460 -0.04790940 -0.44549972 2.52154236 +H 12.17640060 9.62317340 13.70561620 -0.18841204 0.09254178 -0.36214028 +H 8.40031400 10.59125660 9.37980320 0.25604001 0.00135680 0.00598846 +H 7.45176060 9.43225520 10.26713680 0.07436949 -0.26867451 0.17029592 +H 7.38450440 11.08841500 10.68329500 -0.45536553 0.74797596 0.51870717 +H 7.04649160 10.73203300 13.07930420 -0.62804855 1.73414823 -0.44908740 +H 6.99661140 9.09831680 12.78405040 -0.51150390 -1.21078982 -0.82212491 +H 7.57635780 9.67666460 14.25463940 0.00337018 -0.38750221 1.96808154 +H 13.10634620 9.52057180 10.23390220 0.17137565 0.09504723 -0.67872414 +H 13.29636020 11.03190100 10.94020880 2.30895255 7.92856277 -1.71210318 +H 13.68871680 9.68112240 11.79191940 1.47533313 -0.49062463 1.27728509 +O 7.60988200 10.21425640 6.37161600 -2.40867445 -0.00394551 -3.20252980 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2,4-trimethylbenzene perturbation=3.0 energy=-203.48841501 stress="-0.001166469530098888 -0.00019565995779134018 0.00020853729586515262 -0.00019565995779134018 -0.001789651972682187 1.2093548082311402e-06 0.00020853729586515262 1.2093548082311402e-06 -0.0018510785711747168" free_energy=-203.48841501 pbc="T T T" +C 10.12240940 10.11211520 7.35245720 -0.23959597 -1.03970242 0.53676211 +C 11.38350380 9.20922160 7.39234740 -1.52446425 1.83676371 -1.47203705 +C 8.74302720 9.41294380 7.58402760 3.40341746 -0.40369161 0.05687049 +C 12.67590140 9.95636640 7.31605460 -2.47595567 0.99298652 0.32656880 +C 8.81330720 10.28808640 11.48026720 6.19876861 -0.79523810 0.91581136 +C 9.81072260 11.24092820 10.92654660 -3.13487630 0.58579864 -0.54373309 +C 10.84532440 9.03740600 12.33465520 -1.50246579 0.35126383 -0.66517045 +C 9.41669600 9.15950020 12.21220320 3.66273367 5.56132636 -3.43839203 +C 11.18482620 11.11441020 11.04057220 -4.13795461 -3.09365309 1.82495041 +C 11.65251320 10.04458880 11.72340960 1.62310033 -2.99560179 1.90983149 +C 7.40368660 10.43129580 11.35424400 -0.06331416 -0.38692512 -0.17616669 +C 9.26153040 12.48071540 10.15485140 -4.63850360 -4.40608183 3.27838584 +C 11.39619900 7.79944940 13.05427940 -2.05308525 5.11582885 1.87248710 +H 10.21598300 10.83999740 8.12311160 0.16207132 1.00676190 0.87323406 +H 10.08092980 10.63094980 6.42313120 0.00135748 0.69110820 -1.21914643 +H 11.28460660 8.50974860 6.60411180 0.06932926 -1.01692979 -1.35160875 +H 11.32173360 8.64261320 8.23920180 -0.00303303 -1.65610916 2.83400248 +H 8.69076600 8.64040540 6.86893300 -0.47555667 -1.33557214 -1.59771878 +H 8.83741240 8.86982980 8.49995000 -0.26575617 -0.23996532 1.30561522 +H 12.71164080 10.55169100 6.45000680 0.13141954 0.98305683 -1.52155692 +H 12.75818640 10.61391220 8.14413540 0.18678549 0.89243920 1.15815976 +H 13.46949000 9.33304540 7.32077420 2.91990679 -2.27021112 0.00328457 +H 7.58926540 10.67395660 6.80250440 -0.32524634 1.46296306 -2.57014356 +H 8.81442720 8.50594880 12.61660420 -3.24158116 -3.71397044 2.27224139 +H 11.78777320 11.77605420 10.64935100 3.20556285 3.61082914 -2.13355234 +H 12.74467640 9.88607960 11.85645680 -0.36911120 0.23108842 -0.16936954 +H 6.91903880 9.63969760 11.84086960 -1.00484353 -1.35045308 0.89724876 +H 7.05819360 11.32908740 11.74820100 -0.83844087 2.04046991 0.85767414 +H 7.12440360 10.39988800 10.34607800 -0.70283055 0.04561620 -2.02388294 +H 8.54503380 12.13726740 9.39383740 0.14447008 0.04700498 -0.26068710 +H 8.63173100 13.07041300 10.84849840 0.24335883 0.17205101 -0.05983866 +H 9.97354900 13.01379440 9.77456060 4.35440129 3.37481376 -2.38995043 +H 10.75111380 7.55195860 13.87586380 -0.64429879 -0.33201941 0.57904147 +H 11.50608280 7.03137920 12.46831640 0.53988122 -4.52981139 -3.57401467 +H 12.30738240 8.04255680 13.47741960 2.35335443 0.48258946 0.97065361 +O 7.66382820 10.23154740 7.60778440 -1.55900473 0.08117585 2.69414640 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2,4-trimethylbenzene perturbation=3.0 energy=-202.76845068 stress="-0.000493862243230656 -0.0004846145112342911 -0.0002964018534753544 -0.0004846145112342911 -0.002899709794591955 0.0002651095481520086 -0.0002964018534753544 0.0002651095481520086 -0.0025957527690819745" free_energy=-202.76845068 pbc="T T T" +C 10.02426740 10.39040880 7.36444640 -0.91645145 -6.76722684 -2.20819902 +C 11.19197920 9.39660120 7.36422980 1.12267403 1.52545154 0.51206115 +C 8.75266980 9.70311360 7.82857700 0.92596900 0.09944863 0.26514776 +C 12.54458260 10.13991180 7.02624200 -2.36995383 -7.84124726 -3.25143173 +C 9.21664460 9.66430640 12.16763320 1.03115497 -0.27005478 -0.11020732 +C 9.06165780 10.92302580 11.53882240 2.09719184 0.30984649 -0.95713496 +C 11.53786560 9.46105360 11.38831800 3.22934708 0.11494516 -1.27287174 +C 10.50771820 8.98875180 12.05028280 -5.49740154 -1.95557484 3.04241927 +C 10.20794560 11.47000480 10.82709580 0.69350957 -8.71406242 4.39605355 +C 11.41620020 10.68942840 10.79316420 -1.73403801 2.58552482 -0.73851170 +C 8.06922140 9.03262300 12.96847540 2.00200147 1.83724065 -1.19093451 +C 7.81268400 11.73085420 11.53138340 -1.10677847 -8.05892655 4.93465368 +C 12.82305440 8.65672760 11.27538100 -3.75929212 1.04650137 0.89176470 +H 10.21766760 11.15858260 7.90504620 1.28196813 5.27537163 3.80356641 +H 9.87256540 10.66298980 6.37385260 -0.32696160 0.97814515 -2.30051653 +H 11.01998360 8.55207000 6.71304240 -0.09178447 -0.33202915 -0.62877285 +H 11.29725720 8.97525660 8.35702460 -0.01114934 -0.24223441 0.65388630 +H 8.49761700 8.82591400 7.26300780 0.18371077 -0.97656214 -0.79958966 +H 8.85866020 9.38304240 8.84794580 0.33165562 -0.38588094 0.95197381 +H 12.47644040 10.44968580 6.04330660 -0.11554526 1.20561333 -2.34698370 +H 12.74341180 10.83772380 7.62561240 1.61315256 5.81444432 5.02401107 +H 13.33856700 9.38060140 7.00038560 0.25726268 0.07913093 0.29834611 +H 7.47323640 10.89032240 7.02281020 -0.48383473 0.92291156 -2.41266467 +H 10.50871860 7.98813480 12.58207060 0.34998344 0.87937904 -0.57507981 +H 10.14280100 12.31585060 10.40347160 -0.40520739 6.43445550 -3.26677962 +H 12.24668520 11.11424360 10.26088540 0.61786828 0.21712007 -0.34920251 +H 8.31755980 8.11001920 13.38089480 0.56728610 -1.84130319 0.78748157 +H 7.76067960 9.70149160 13.72881660 -0.30381252 0.88403711 1.29221623 +H 7.23453840 8.94544020 12.35309020 -1.80822298 -0.45281461 -1.39025058 +H 7.01829600 11.11340060 11.10616900 -0.36935509 0.03879081 -0.34911308 +H 7.48950140 11.87676900 12.57846680 -0.05520206 0.26563760 -0.03323029 +H 7.88874280 12.54544660 11.08986560 0.72929015 7.61019616 -4.19849827 +H 13.01639200 8.14688220 12.14158040 0.52384388 -1.35920085 2.63207338 +H 12.74009380 7.95196900 10.54972500 -0.38414968 -2.34152276 -2.59601931 +H 13.60006800 9.23209660 11.05604260 3.59165996 2.76980424 -0.99308217 +O 7.66613740 10.54598280 7.86110340 -1.41038898 0.64464461 2.48341904 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2,4-trimethylbenzene perturbation=3.0 energy=-202.4155491 stress="-0.001104112977954147 -0.0005754397848719377 -0.0008259590314950626 -0.0005754397848719377 -0.003725325561809621 3.581043391542666e-05 -0.0008259590314950626 3.581043391542666e-05 -0.0019156195266833344" free_energy=-202.4155491 pbc="T T T" +C 9.96230900 10.42648460 7.07423400 -2.75523609 2.00802817 0.79754461 +C 10.99768280 9.53190800 6.62327920 1.00990320 -1.82811213 1.12158859 +C 8.54817220 9.80387720 7.35604000 2.62131113 0.00007770 -0.35671963 +C 12.28268940 10.16144240 6.35165340 2.78224971 1.33219513 -0.44705482 +C 10.28165640 9.09383700 11.40504040 -3.77803787 -2.40041137 1.21128791 +C 11.18892280 10.10958580 11.33800220 2.73626530 -3.48178668 -3.64702205 +C 8.96945820 10.46095460 12.96832780 -3.45048039 -1.04991512 1.55517354 +C 9.11024280 9.28430360 12.26810260 3.49447174 -0.11707174 -2.34321848 +C 11.00019200 11.19424640 12.01090180 -1.58071203 6.22523089 4.33967436 +C 9.87475840 11.46883220 12.89400840 2.66002069 -5.05533441 -4.33148937 +C 10.38921560 7.74859280 10.64791620 0.06858587 3.68042844 -0.49323237 +C 12.43899440 9.95162820 10.43573880 -4.83075422 -3.22142602 2.10805359 +C 7.67288420 10.52948000 13.86223060 4.94704591 3.59845738 0.20133545 +H 10.24335940 10.94153580 7.98940360 0.30100355 0.29420553 0.48947582 +H 9.79419740 11.23881700 6.33673940 0.13135306 -0.02672297 -0.06336129 +H 10.72239800 9.01930820 5.76050140 -0.91723744 -1.15390889 -1.97370960 +H 11.19005460 8.72258500 7.34604800 -0.22606601 -0.12507749 0.32832470 +H 8.32243220 9.25197540 6.48768740 -0.83698710 -0.88296165 -1.76235155 +H 8.70985700 9.04126160 8.08649640 -0.24627797 -0.51799386 1.25397548 +H 12.24995720 10.92788780 5.57956280 -0.38648346 0.37217562 -0.47223765 +H 12.71996100 10.70591820 7.19662940 -0.14177903 0.02131009 0.47545237 +H 13.12344420 9.52326800 6.00768580 -0.50315760 -0.37797992 0.13989747 +H 7.45381280 11.24164980 7.15935460 -2.31680786 11.62883264 -11.70904310 +H 8.41848520 8.48476940 12.29807960 -0.96688531 -0.76028777 0.22369596 +H 11.71938540 12.01777560 11.97377480 0.21112106 -0.03565823 -0.19941149 +H 9.76100680 12.29667320 13.38751540 -0.41483917 4.92491870 2.75196905 +H 9.59739300 7.10857780 10.81344940 -2.06721648 -1.33412858 0.53826847 +H 10.46665320 7.93017620 9.57707920 -0.03477866 0.07817583 -0.47832119 +H 11.25800120 7.26844660 10.91443240 2.42425172 -1.36262696 0.75259971 +H 12.97587380 9.11508140 10.72681720 1.42552620 -1.86375852 0.94756353 +H 12.15561480 9.72699220 9.47687340 -0.90794156 -0.32931370 -2.83857119 +H 12.98673980 10.73686280 10.46312420 3.82224923 5.45132480 0.15781526 +H 6.91852640 9.97608680 13.55386400 -3.61191921 -2.77726633 -1.77751801 +H 7.94387140 10.25844640 14.85379040 0.26133468 -0.48204652 1.26325883 +H 7.39139260 11.57994960 13.92072640 -0.41318133 0.32243285 0.01256235 +O 7.56052520 10.68454640 7.72401580 1.49008575 -10.75400491 12.22374472 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2,4-trimethylbenzene perturbation=3.0 energy=-203.39507643 stress="-0.0005152538735634508 -6.538089411621503e-05 0.00046092928233546225 -6.538089411621503e-05 -0.0025088574616654404 -0.0004646248174738065 0.00046092928233546225 -0.0004646248174738065 -0.003119521390534574" free_energy=-203.39507643 pbc="T T T" +C 10.21750300 9.85765800 6.93269100 -2.25673371 0.50806119 -0.52223148 +C 11.42876660 9.06860020 7.23498280 1.80154228 2.69742642 -3.65238749 +C 8.91696540 9.02534480 6.74994400 0.54109715 2.38688240 0.60814584 +C 12.65172860 10.01221480 7.43962440 -2.74817349 -4.29916202 2.38282222 +C 10.09406660 9.23972460 11.66612860 -0.59419225 0.33811719 -0.52844940 +C 10.55097740 9.85710840 12.79246620 1.37789351 1.12107727 2.69991285 +C 9.15962720 11.34549640 10.89440700 -0.32953326 4.38659806 1.29696776 +C 9.38725920 10.04706340 10.73488020 0.97663232 -2.23596202 0.72224263 +C 10.33859780 11.26206920 13.03297900 -0.14233942 -1.76925059 -1.08888387 +C 9.65811080 11.98288500 12.09702180 -0.63974212 -0.88130497 -1.55199417 +C 10.31239160 7.77169140 11.45720660 2.46263812 3.31410290 -1.96525549 +C 11.34806160 9.08884480 13.87633040 -1.27299582 2.14199430 -2.41055420 +C 8.37526900 12.24241240 9.90324900 -1.44117915 -5.31864155 1.60269392 +H 10.00392140 10.57912000 7.71835320 0.07054638 0.32333138 0.60108041 +H 10.30017360 10.47654480 6.03715980 0.34327623 0.11521010 -0.39590064 +H 11.64768500 8.42898680 6.37601760 0.06560922 -0.37743977 -0.24121964 +H 11.27213140 8.47337600 8.02017620 -0.44717841 -2.49703621 3.54911224 +H 9.04088320 8.38915520 5.94272040 0.05885262 -1.37012613 -2.07148991 +H 8.80598680 8.41055160 7.59447780 -0.38197007 -1.14427720 1.70973439 +H 12.85458720 10.59174120 6.68480460 0.93774785 3.30114598 -4.51253904 +H 12.47999640 10.55650280 8.29088740 -0.53539185 1.87284504 2.31466636 +H 13.47040080 9.42479080 7.66752640 2.20853715 -1.41285289 0.34866464 +H 7.58008840 10.29749600 7.17920960 -1.98606425 6.71050726 8.92190998 +H 9.03987200 9.56814640 9.87864220 -0.73680523 -0.96787652 -1.76741849 +H 10.70032760 11.74086820 13.91333080 0.40675582 0.22944425 0.83096392 +H 9.48167740 13.02322280 12.22637840 -0.17484621 1.05485586 0.16026131 +H 9.94326840 7.49718500 10.52798600 -0.98157376 -0.75531831 -2.06119389 +H 11.37884000 7.56135360 11.41862180 0.50527648 -0.16743959 0.14401046 +H 9.90115380 7.21892420 12.16640440 -1.96912724 -2.66797609 3.45799907 +H 10.76902160 8.34292460 14.25646280 -1.83600320 -2.55925503 1.17454843 +H 12.20705160 8.66285400 13.48122160 1.99379814 -0.95683532 -0.91978526 +H 11.60266740 9.70067380 14.67756620 0.59674903 1.46224281 1.52466926 +H 8.50318380 11.83813300 8.93982360 0.28909667 -0.46092388 -1.71903560 +H 7.28767140 12.13653640 10.09611960 0.18123108 0.19867155 0.13791793 +H 8.62780040 13.19812800 9.90594860 1.32899998 4.49887962 0.23269909 +O 7.72978600 9.79988980 6.52403460 2.32756941 -6.81971550 -9.01268414 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=3.0 energy=-131.81099322 stress="-0.0020928523525238552 0.000670991815785707 -0.0001341442243069835 0.000670991815785707 -0.0013642906853231747 6.612924481889931e-05 -0.0001341442243069835 6.612924481889931e-05 -0.0007439554381993389" free_energy=-131.81099322 pbc="T T T" +C 12.23727600 10.94800860 9.76293140 -0.70227538 -2.61095801 -0.30634284 +C 13.48813560 10.16590760 9.73948620 2.46034012 0.07020893 0.69878916 +C 11.00818620 10.03143500 9.57137160 1.17405007 1.27333711 3.09808745 +C 14.82245340 10.98477480 9.82888080 -5.43411713 3.07193159 0.06588323 +C 6.96485560 8.67742820 9.79431300 7.32869371 4.44767591 3.10222141 +C 7.13569980 9.14812840 11.30314220 1.19130547 -4.17785440 -2.32622678 +H 12.16363240 11.50455200 10.64569200 -0.39605614 0.91931658 1.74779282 +H 12.25243460 11.60726040 8.97752400 -0.07093323 2.10087328 -2.22055382 +H 13.58709380 9.54587140 8.88268600 -0.19437342 -0.68205021 -1.41732759 +H 13.52741820 9.44686540 10.54091080 -0.19190578 -0.51558362 0.88438741 +H 10.97474840 9.57602640 8.64882580 0.08155798 -1.09287450 -2.56584514 +H 11.05264940 9.25885320 10.34773280 0.18050805 -0.55371985 0.09916346 +H 14.85047860 11.68452960 8.98857340 0.17548635 0.15603469 -0.24128065 +H 14.76907800 11.61051800 10.73160160 0.18279929 0.04935881 0.11896783 +H 15.64325600 10.44769720 9.84683960 4.19692429 -3.03609616 0.06681765 +H 9.14967440 10.50055060 9.33400420 -2.80337976 -1.22606164 -1.94544201 +H 6.08236780 8.41628880 9.62282580 -7.93778707 -2.28508314 -1.72699022 +H 7.66578900 7.92623460 9.58767760 0.99857144 -1.58866554 -0.07942134 +H 6.75460500 8.31043520 11.86014080 -0.81252024 -0.48905595 0.73576220 +H 6.59644680 9.98459420 11.48707520 -1.98373079 3.13577289 0.62064247 +H 6.82176460 10.43767300 9.02466160 -2.66655306 3.20419907 0.26292324 +H 8.93623900 9.87715060 11.22172920 0.75313159 1.19831063 -0.82888942 +O 9.86951920 10.80130340 9.82017740 1.34319864 2.04126929 1.88331778 +O 7.40769300 9.75093360 8.93855280 2.41640602 -2.74134585 -0.93143764 +O 8.45388400 9.20693500 11.69716840 0.71065898 -0.66893989 1.20500134 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=3.0 energy=-131.14975733 stress="-0.001016524632088802 -3.33476966935904e-05 -5.347948465083482e-05 -3.33476966935904e-05 -0.0015741897224418669 0.0013689843938084758 -5.347948465083482e-05 0.0013689843938084758 -0.002096683665451724" free_energy=-131.14975733 pbc="T T T" +C 12.31652800 10.78718020 9.93715680 1.30850750 -2.17907215 1.49064670 +C 13.68723640 10.01585280 9.85768820 -0.78443751 7.61516271 -6.22440316 +C 11.14071440 9.83071300 9.85326520 0.66193195 4.89226729 -3.60989333 +C 14.88758280 11.05911280 9.86718580 -2.53737529 -5.58399298 5.54598182 +C 6.79532860 8.78626560 9.42309040 -1.00514342 1.56699279 2.06889404 +C 6.40261780 9.82009180 10.53365340 5.27811022 -1.02717330 -1.76916220 +H 12.28638080 11.31243720 10.87426720 -0.09003102 0.40886186 0.96637093 +H 12.30419000 11.54475680 9.21039380 -0.24351285 1.05718995 -1.59613585 +H 13.71068620 9.55476800 8.87826360 0.01918257 -0.59503966 -0.49162694 +H 13.74733260 9.36168460 10.52964040 0.74277143 -5.45844632 5.81599824 +H 11.21713800 9.36482660 8.91130480 0.14777094 -1.31551894 -1.45234475 +H 11.11376500 9.17239140 10.58357000 -0.27980602 -3.24987333 3.81798898 +H 14.86529860 11.72303940 9.19275400 -0.44875539 5.07457681 -5.41797933 +H 14.89893160 11.49964480 10.84168080 0.00348172 0.75765660 0.90189677 +H 15.74536440 10.49592480 9.82536480 2.54082488 -1.32820606 -0.37119094 +H 9.91411360 11.30515960 9.23896540 0.40316014 0.55561653 -0.61619418 +H 5.90018760 8.57662860 8.92141400 -1.55826256 -0.26151998 -1.48664178 +H 7.01169100 7.90824400 9.94359520 0.87814258 -2.07269639 1.06281787 +H 5.60014420 9.55289640 11.06386920 -3.25549545 -1.43157349 2.28352266 +H 6.21424480 10.69950560 10.04252740 -0.73186112 2.79049504 -1.37132816 +H 8.50080920 9.47726500 9.01069400 3.78265909 1.54324359 2.36819434 +H 8.25979940 10.33397340 11.01662100 2.17862635 0.96537089 -1.51460438 +O 9.91930320 10.56614680 9.84453340 -1.43584418 -0.62777881 1.23410643 +O 7.78200920 9.17870740 8.55268920 -2.84627874 -0.94717923 -3.28887908 +O 7.50465120 10.02273580 11.45585320 -2.72836581 -1.14936342 1.65396531 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=3.0 energy=-129.85911342 stress="-0.0019364030342989762 -0.0005245795495257798 -0.00024568482955608986 -0.0005245795495257798 -0.0010496146168705847 -0.0004106113467512158 -0.00024568482955608986 -0.0004106113467512158 -0.002713285223091929" free_energy=-129.85911342 pbc="T T T" +C 12.51167600 11.02434240 9.87969720 1.31354372 -5.06442837 -7.32483166 +C 13.72732840 9.99374320 9.70589080 0.21159594 6.68170280 9.18753697 +C 11.25982120 10.28026160 9.58691100 -1.22213176 0.47320922 1.42712948 +C 15.05234220 10.86733160 9.87450300 -1.04214246 -8.58217071 4.18222111 +C 6.85074880 10.12851240 10.65211780 0.76757565 -0.91133453 -2.59249009 +C 7.16937800 8.76302180 11.10783800 0.19069929 -0.12628343 -0.28005884 +H 12.46513920 11.50350280 10.70573180 0.01436493 3.17301636 5.97831296 +H 12.62753460 11.69321780 9.04056840 0.17433591 0.99360132 -0.40190089 +H 13.72968640 9.50130460 8.91313660 -0.26713549 -4.25783841 -7.32737602 +H 13.62449980 9.32051100 10.58667700 0.34337491 -0.05291841 -0.41809784 +H 11.20816620 9.72658900 8.69478240 0.62828940 -0.80203005 -1.81470888 +H 11.02838480 9.55808660 10.34938700 0.09340025 -0.70194101 0.85469918 +H 15.18670500 11.46744380 9.16671780 1.14375141 5.19955561 -6.16751089 +H 15.07666700 11.31955120 10.80166840 -0.21619040 1.35012389 2.17057919 +H 15.89661280 10.11269480 9.93984980 -0.37064933 0.77322837 -0.36589870 +H 10.19738400 11.82648940 8.99818580 0.12208269 0.60709091 -0.53751476 +H 7.17072980 10.84898720 11.32884660 0.70183994 1.65370351 1.51291238 +H 5.79918880 10.18529240 10.51219200 -1.26798493 0.40056105 -0.41843222 +H 6.68717160 8.49929760 11.98882460 -1.28135931 -0.13791282 2.22991554 +H 8.18953580 8.65720340 11.32319260 2.32052482 0.17056271 0.44233506 +H 8.26158340 10.51349940 9.42694240 16.75052154 3.85350627 2.17649414 +H 7.00600720 8.07207860 9.37147420 0.55551133 0.77684708 -2.52423970 +O 10.09898440 11.10771840 9.62414040 -0.81126069 0.24848621 0.56449638 +O 7.48796780 10.33644120 9.33626260 -17.60021753 -3.89931445 -1.33201896 +O 6.81910300 7.75704740 10.22588840 -1.25233982 -1.81902311 0.77844707 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=3.0 energy=-132.0716871 stress="-0.0010844024294478084 0.00022726681645010308 0.00019302573510627028 0.00022726681645010308 -0.001717708194135197 -0.00025272100762388055 0.00019302573510627028 -0.00025272100762388055 -0.0019409337145659094" free_energy=-132.0716871 pbc="T T T" +C 12.59562380 10.96059500 9.87528320 0.37367451 -1.10312567 -1.82878723 +C 13.81075180 10.02976520 9.84693120 0.57106951 3.17643319 -2.51444323 +C 11.30302660 10.23070520 9.81844160 0.27341371 -0.11153595 -1.22497633 +C 15.11943100 10.88167220 9.84057480 -0.71183600 -3.31031548 0.36257031 +C 7.37794360 9.59321620 9.42451640 -1.65959473 0.17443735 -0.54501473 +C 7.67507900 8.83713960 10.59849420 1.50471202 -0.56938632 1.00365327 +H 12.60307360 11.51755760 10.73647840 0.08871973 1.63456845 2.57299238 +H 12.60932960 11.69538040 9.05310260 0.27647931 -0.05952790 -0.21650809 +H 13.78056840 9.50320540 8.90529160 -0.02997517 -0.68079372 -0.56341785 +H 13.78368820 9.34790600 10.61561620 0.01421930 -1.73208349 2.11910845 +H 11.20833040 9.64177640 8.91685060 0.28459369 -0.55915396 -0.94988105 +H 11.20124660 9.54595980 10.59552740 0.15797576 -1.58022502 1.82979143 +H 15.18133300 11.55748340 9.05960840 -0.05747155 1.42777069 -1.95212464 +H 15.18301460 11.40185220 10.72958940 0.19429165 1.42579518 2.24656058 +H 15.98650700 10.22006740 9.81071260 0.31541124 -0.15166091 -0.13899569 +H 10.17078460 11.71558700 9.30949800 0.04285880 0.89204761 -0.85274364 +H 8.01981380 9.38149840 8.65224080 2.04038353 -0.71141582 -2.19429212 +H 7.44970360 10.61229040 9.60258340 0.24802290 2.35016918 0.56179187 +H 8.66534900 9.01805480 10.95961440 1.27685175 0.37085358 -0.02396566 +H 7.63884100 7.80254420 10.43970000 -0.01151439 -2.36830996 -0.92097618 +H 5.93867020 8.57187640 8.67459840 -0.54924438 -4.34574467 -1.71454457 +H 5.99976860 9.20259780 11.38101480 -2.52623964 0.24858002 -0.80406966 +O 10.17573120 11.01100380 9.94641260 -1.75644222 0.74528117 1.09889486 +O 6.04042740 9.40465080 8.99998340 -0.69503290 4.07830805 1.39098374 +O 6.87976680 9.10712060 11.66053700 0.33467357 0.75903441 3.25839379 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=3.0 energy=-131.70749141 stress="-0.0010162818436253143 -0.0003502162325398476 -0.000495999660513833 -0.0003502162325398476 -0.002086440387783744 0.0010738211990266985 -0.000495999660513833 0.0010738211990266985 -0.0021638648729432265" free_energy=-131.70749141 pbc="T T T" +C 12.55826420 10.92671740 9.92044460 0.04205250 -2.46805580 0.13266856 +C 13.88200100 10.15585200 9.78313080 -3.82589705 -1.66030517 -0.76107988 +C 11.27861180 10.08466340 9.84817840 0.31550587 3.33571497 -0.83626327 +C 15.05607600 10.92785480 9.84458740 2.66188808 0.36770569 1.34419519 +C 7.59486380 8.57143380 9.90705060 -0.31306252 0.98635644 1.76005496 +C 7.18323520 9.50250520 11.05411120 1.20770498 -2.73900018 0.33537969 +H 12.54999620 11.43452040 10.82355740 0.00430748 1.15222841 2.29626156 +H 12.51235780 11.65067020 9.20081260 -0.12781098 2.24325412 -2.37715987 +H 13.80765140 9.57141020 8.86910040 0.13499852 -0.21378443 -0.69680282 +H 13.84261720 9.40576820 10.52995360 0.19974090 -1.11855099 1.28553335 +H 11.21996860 9.62397940 8.91072620 -0.19648809 -0.90317980 -2.01948572 +H 11.33683840 9.34249700 10.53387800 -0.10472990 -2.49551675 2.59627472 +H 15.12959700 11.62885940 9.10177040 0.05263549 2.08866070 -2.34363294 +H 15.14262360 11.48736000 10.74991880 0.02641911 0.56878110 1.17443028 +H 15.97367620 10.36119960 9.77153200 0.51455334 -0.60406945 -0.00081181 +H 9.95339300 11.46349820 9.52297140 -0.94932521 5.38340884 -5.23282212 +H 8.01802880 7.67155260 10.26858060 0.76078117 -1.38256015 0.71588165 +H 8.29571100 9.07294840 9.31473320 1.54391935 0.94541728 -0.98589987 +H 8.05750080 9.75870680 11.61432400 0.96597436 0.23143121 0.63604527 +H 6.51975160 8.95946960 11.72511740 -0.50579169 -0.60072450 0.55698752 +H 5.90458000 7.79277860 9.45482420 -2.31548811 -2.11981552 1.51697829 +H 6.05080920 10.46564060 9.91880840 -2.07833876 -0.68080499 -2.55938226 +O 10.08079940 10.83837860 10.11168780 1.28220453 -5.69319505 5.43989242 +O 6.53104180 8.34453860 9.08064500 0.14174969 1.53608305 -3.24911070 +O 6.61819680 10.62722900 10.62198760 0.56249695 3.84052097 1.27186780 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=3.0 energy=-131.94306722 stress="-0.0009804790493170578 0.0005606520207188383 -0.00018568250599703174 0.0005606520207188383 -0.0016860464289206536 -9.645296779005403e-05 -0.00018568250599703174 -9.645296779005403e-05 -0.001595846379735165" free_energy=-131.94306722 pbc="T T T" +C 12.65751760 11.15885760 9.93130700 1.00093464 -1.60456671 -1.68767232 +C 13.86551160 10.15516460 9.78586640 -2.26051093 -0.30541207 1.72308014 +C 11.27774200 10.50771600 9.78940900 2.74852855 1.00409537 -0.02575506 +C 15.23960420 10.70885000 9.81549760 -4.32256757 5.05877014 1.58667381 +C 6.55260740 8.27360360 10.17684500 2.44745768 0.61184127 3.49344778 +C 7.94108340 8.91764720 10.00291520 -2.10014936 -2.41304196 1.50906433 +H 12.72782600 11.65409160 10.85004260 0.01816411 0.96457153 1.78959649 +H 12.75020080 11.90018420 9.14817680 0.02370376 0.60231647 -0.44396438 +H 13.68674140 9.60815780 8.90503720 -0.14774879 -0.90556767 -1.70540430 +H 13.70525160 9.39302580 10.58393460 0.27202548 0.15815873 -0.02648727 +H 11.18388260 10.06019000 8.86082060 0.03593943 -1.28545480 -2.52687638 +H 11.19348620 9.77515160 10.50111600 -0.14091061 -2.52868891 2.26527728 +H 15.29486000 11.44959840 9.04014120 0.43386484 0.56663108 -0.85747136 +H 15.33250240 11.31079160 10.74883700 0.37319010 -0.34439228 -0.15173050 +H 15.94254660 10.05203580 9.73517000 4.48928545 -4.16402158 -0.45659101 +H 9.50207000 11.16352200 9.73775660 -3.51227613 -1.37977323 -1.01420559 +H 6.62901700 7.32782600 10.71754820 0.11638230 -0.42437748 0.13388524 +H 6.12803300 8.11747040 9.28743420 -1.78280370 -0.71210123 -3.87986852 +H 8.54521640 8.27859320 9.46451500 1.56725664 -1.74765222 -1.60656580 +H 8.40416480 8.99735620 10.94475080 0.77317818 0.15973849 2.07712448 +H 5.92602940 9.22333360 11.78882160 0.19223963 -0.05871475 0.40206137 +H 7.11255600 10.58007780 9.70033760 -0.74107155 0.45380810 0.33400349 +O 10.34006060 11.44724180 9.95951580 0.99670933 4.13777051 1.52755014 +O 5.70322740 9.17474040 10.85177140 -0.92976073 0.74181602 -0.05105469 +O 7.86826620 10.08353860 9.38040680 0.44893925 3.41424718 -2.40811739 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=3.0 energy=-130.51401049 stress="-0.001456646283375851 0.00012350880510364267 4.1679193874803044e-05 0.00012350880510364267 -0.0019070410654690288 0.0009741033727110045 4.1679193874803044e-05 0.0009741033727110045 -0.002379155525373149" free_energy=-130.51401049 pbc="T T T" +C 12.76522420 11.11633420 9.82194780 -1.70274358 -2.86770195 -5.96023599 +C 13.88582440 10.16062000 9.74587520 2.67857879 -0.14362991 1.57506062 +C 11.37281400 10.37231380 9.65913860 1.89735939 1.80117392 -2.07732271 +C 15.30471660 10.84795880 9.88616840 -1.32793846 -1.70356699 -2.62642531 +C 7.26244260 8.44993440 9.94927000 0.42655991 1.79559026 -0.24712007 +C 7.37594640 9.68539140 10.81095280 -4.54294874 -4.18502961 -0.42352112 +H 12.76975920 11.65384200 10.64033400 -0.03696850 2.96317321 4.44359336 +H 12.85635160 11.76214960 8.91385940 -0.09012200 0.22745286 0.52397880 +H 13.94001300 9.54551360 8.88327920 -0.37982738 -0.48989803 -1.46029337 +H 13.85363280 9.41787040 10.54859740 -0.27455011 -0.16014144 0.49882706 +H 11.35675840 9.79019200 8.70544060 0.08500142 0.32504413 0.05522672 +H 11.34455760 9.66024180 10.39595740 -0.59218233 -1.84384867 2.33316378 +H 15.45477900 11.50085620 9.02660320 0.07791681 0.39121441 -0.21146163 +H 15.34434120 11.39694180 10.74645500 0.22610812 1.67429242 2.55627641 +H 16.12491640 10.13331460 9.86360280 0.14990633 -0.38723022 0.11409514 +H 10.27608840 11.77692000 9.15084760 -0.24992222 10.15820438 -11.79045145 +H 7.95089780 7.74726400 10.22003900 2.54086647 -2.19480160 0.96801838 +H 7.44160060 8.68877900 8.92694060 0.45790394 0.57958334 -1.21172314 +H 8.24097520 10.08641480 10.72910720 6.24352501 2.83595539 -0.53480622 +H 7.18876780 9.39695960 11.80302180 0.01949153 -0.75947049 2.27904815 +H 5.79716620 7.50874340 10.73617220 -0.74037001 -1.46291524 3.05438572 +H 5.62200060 10.19509420 10.25346380 -2.72319303 -1.62008236 -0.56907566 +O 10.29065320 11.24879160 9.76056300 -0.47244671 -9.98426054 12.04244935 +O 6.02069020 7.89737740 9.93827060 -2.24456888 0.49080663 -2.87194380 +O 6.43868640 10.57123140 10.43954400 0.57456422 4.56008607 -0.45974301 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=3.0 energy=-130.90467843 stress="-0.001311098491095895 -0.0004860947038480216 -0.0005299372921669836 -0.0004860947038480216 -0.001547581507438259 2.5801443775505132e-05 -0.0005299372921669836 2.5801443775505132e-05 -0.0015523269892417596" free_energy=-130.90467843 pbc="T T T" +C 12.32837020 10.85381840 9.97248020 -1.93748942 0.78637330 -1.87635464 +C 13.52645480 10.01570240 9.87186300 1.66633987 2.28878282 0.81000285 +C 11.07240740 10.09326340 10.12557060 -2.74486526 -1.27575676 0.51789061 +C 14.80014000 10.91571580 9.72917280 -0.92132104 -2.53464997 3.90597858 +C 7.15434100 8.91142440 9.11476440 5.09300125 2.86745724 4.55057711 +C 6.76905940 9.25567980 10.59459900 4.01200108 0.77418922 -1.59270695 +H 12.32179840 11.53646600 10.75180380 0.59109484 1.58655852 2.07567488 +H 12.17170560 11.49978380 9.09422560 0.30841725 0.00949915 -0.36307609 +H 13.46279680 9.37992120 9.05987460 -0.15461518 -1.63176900 -2.01875195 +H 13.58425260 9.42184280 10.75325700 0.37467059 -0.82879289 1.04547213 +H 10.91981500 9.37604480 9.33612940 0.24207288 -0.63528518 -0.83537476 +H 11.07544140 9.45856160 11.04624840 0.03615092 0.45397673 -0.10965679 +H 14.78474060 11.50595080 8.91680120 -0.13738893 2.23568951 -3.13453342 +H 14.92229240 11.51778520 10.64725640 -0.16991903 0.17975153 -0.19439477 +H 15.65480140 10.27684500 9.73020420 1.04683657 -0.59884683 -0.31366849 +H 9.30374060 10.69838180 9.47454400 -6.28162952 -2.35023621 -9.87366271 +H 6.38500320 8.64736980 8.61179380 -5.57169873 -1.85511154 -3.71415691 +H 7.87644940 8.14203160 9.16417440 0.85299106 -1.34846008 -0.03469481 +H 6.12692220 8.52371100 10.93601380 -1.28945701 -1.87032562 1.25493351 +H 6.27049140 10.16903780 10.54808020 -1.36133572 2.04313350 0.10821314 +H 7.27601000 10.68085840 8.29227440 -1.22984106 1.50566778 -0.41796257 +H 8.51060560 9.95406520 11.18549800 6.88883221 6.92759225 -3.91602361 +O 9.77516420 10.83854260 10.14727060 8.46488520 2.51086076 10.38305219 +O 7.88131820 9.98248420 8.45596700 0.72291486 -1.36697198 0.23956437 +O 7.93121340 9.40501340 11.46578660 -8.50064767 -7.87332626 3.50365909 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=3.0 energy=-130.88340259 stress="-0.0007579410498410888 -2.4434753005228728e-05 0.0005648967462451691 -2.4434753005228728e-05 -0.0022231798752758336 -9.532739275881963e-05 0.0005648967462451691 -9.532739275881963e-05 -0.0024120311642485304" free_energy=-130.88340259 pbc="T T T" +C 12.60182760 11.07191720 9.77209600 0.36396198 -2.30108683 -0.80630493 +C 13.86772500 10.14341500 9.79523880 -2.60805872 1.46673979 0.12316761 +C 11.26519180 10.31839800 9.60106940 0.89763033 4.42933254 -1.43039530 +C 15.13919240 10.86340460 9.85943420 -0.29071665 -3.32232685 1.95480785 +C 6.88945860 9.73356920 9.54088520 0.62802898 -3.10300554 1.17080752 +C 7.76677680 9.31224220 10.74792160 -5.27056315 2.25289555 0.40607691 +H 12.56381420 11.63640520 10.64675920 -0.08374860 1.21005491 1.86298545 +H 12.73276420 11.74319760 8.95876500 -0.00018918 0.96206621 -1.10941609 +H 13.80166620 9.52839500 8.96506820 -0.00150031 -1.33697258 -2.33703577 +H 13.69413840 9.46291180 10.57292200 0.15120480 -1.13109784 1.85193753 +H 11.30922760 9.74178700 8.74249240 0.10244823 -1.51155650 -2.15161012 +H 11.08708400 9.70936000 10.38713320 -0.94788533 -1.90411918 2.93018494 +H 15.27014580 11.48232080 9.10695720 0.69970979 3.19900713 -3.94646260 +H 15.17446420 11.37592220 10.74270780 0.28737877 1.81121302 2.60853482 +H 15.94097540 10.16442060 9.89756160 1.10840539 -0.74613282 -0.11797285 +H 10.29632920 11.83317180 8.83457880 1.71946484 5.60504970 -6.51733238 +H 7.52460700 10.00341060 8.76324260 1.34617825 0.72133131 -1.87884563 +H 6.24928960 10.52383780 9.76964860 -1.26744609 1.42725197 0.61486743 +H 8.29096920 10.15562520 11.04844980 1.28015558 1.80764806 0.83275758 +H 8.40404260 8.58656420 10.50426160 2.75674539 -3.45034630 -1.09525850 +H 6.53601020 7.99235000 8.80381880 5.32305870 -6.61907522 -3.69667217 +H 6.23241960 8.42598480 11.49384740 -3.53664981 -2.87638460 -1.96391071 +O 10.15941120 11.26958680 9.46533280 -1.42473626 -6.45831732 7.05850273 +O 6.05278380 8.60923980 9.14082640 -5.36108231 7.07010586 3.80620273 +O 6.87998980 8.94533980 11.83618060 4.12820539 2.79772551 1.83038394 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=3.0 energy=-131.32890086 stress="-0.0005850406364886086 0.0003923393100606652 -0.00028640547742537624 0.0003923393100606652 -0.002184355410362009 0.0005142892857771004 -0.00028640547742537624 0.0005142892857771004 -0.002064998170019484" free_energy=-131.32890086 pbc="T T T" +C 12.53037220 10.92879760 10.05886460 1.79965675 -1.24713079 0.78868532 +C 13.79790000 10.02114420 9.88546620 -0.52277092 8.03308457 -4.61692894 +C 11.30048420 10.15385880 10.07837260 -1.94348814 0.99046337 1.08094482 +C 15.07564720 10.91006940 9.76064000 -2.91637614 -0.50339707 1.84142974 +C 6.14064320 9.06892640 10.36705040 0.84709306 0.96729929 -0.04284066 +C 6.82742220 9.16320300 9.07129240 1.52251410 0.85235264 -1.80186436 +H 12.62627080 11.47274280 10.96846200 0.10630698 0.67475297 1.22572785 +H 12.48507720 11.65072520 9.30316000 0.11407748 1.32265658 -1.66413198 +H 13.67534080 9.55444500 8.97712860 -0.26401152 -1.61162671 -2.35911744 +H 13.86193020 9.39410340 10.57912180 0.64743198 -5.42855136 6.13489736 +H 11.16105500 9.59363640 9.21860700 -0.22185038 -1.23591282 -2.39280468 +H 11.27155960 9.43951120 10.85970700 0.08131313 -0.84856009 1.32091659 +H 15.03744880 11.60985840 8.99158800 -0.35472365 1.37446425 -1.64403363 +H 15.23353880 11.43108760 10.68278660 0.13727930 0.62821149 0.87233626 +H 15.88411720 10.31808100 9.62029080 2.90883281 -2.07087574 -0.57480205 +H 10.07010380 11.60151480 9.68930720 -0.11385670 4.32576551 -4.01325071 +H 5.39770360 8.35197740 10.26736420 -1.88936402 -1.92124021 -0.05328109 +H 5.64001920 9.99937600 10.53576600 -0.33663792 0.97867181 0.57059504 +H 6.14567100 9.26708500 8.20737180 -0.25244002 0.14668146 0.31493180 +H 7.37834580 8.24721700 8.84461200 0.27889484 -0.63169438 0.10126426 +H 7.33525100 8.01431720 11.36044520 3.60124239 -8.56625931 -0.86018289 +H 8.37901260 10.24542820 9.62339820 2.32623494 -0.14944733 2.59136832 +O 10.08785600 10.95112060 10.29181380 0.58791775 -4.36756105 4.03079568 +O 7.00507360 8.79618380 11.43915320 -3.16251514 8.56839591 1.57119404 +O 7.75934960 10.27425660 8.94199940 -2.98076095 -0.28054301 -2.42184865 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=3.0 energy=-155.67174219 stress="-0.0007442888471338254 7.1919349280271315e-06 -0.00042236213611837023 7.1919349280271315e-06 -0.0016807537040800142 0.0008840616019554391 -0.00042236213611837023 0.0008840616019554391 -0.002798834187057937" free_energy=-155.67174219 pbc="T T T" +C 10.30628440 10.25174940 12.46935080 -0.10102408 -0.67094829 -0.62809748 +C 11.45171400 9.29695500 12.45389260 1.36621035 -0.22465245 -0.81003180 +C 8.92535460 9.65669420 12.29534340 1.71803732 1.26215072 -0.71883488 +C 12.86531340 9.96513440 12.34819720 -2.19597990 -2.67265936 1.54417674 +C 10.19585860 11.24185400 8.55480980 0.26094908 2.40486980 -2.31929444 +C 11.02911660 10.52260060 7.53076600 0.77734785 -3.85305527 9.79554563 +C 8.51351440 9.69297020 8.41398600 1.62760592 -2.60452910 -1.70912941 +C 9.37979740 8.73641240 7.44874240 1.49252189 10.69611999 -0.35051169 +H 10.35691640 10.82483980 13.33401440 -0.09033433 1.29094416 2.12624203 +H 10.48352860 10.95177120 11.69915560 0.11328696 1.15734627 -1.46255200 +H 11.37459360 8.62659520 11.60428360 -0.22368581 -0.35787620 -0.64618707 +H 11.43269280 8.62979280 13.29515880 0.00739166 -0.44575605 0.94923139 +H 9.00635860 8.93614360 11.54159940 -0.01371941 -1.52708091 -1.82572853 +H 8.71266860 9.12858820 13.14288100 -1.05790369 -1.45541332 2.69971976 +H 12.95688820 10.53443600 11.51446640 0.25506547 1.93750625 -2.79490532 +H 13.00844040 10.52936920 13.20450120 0.43295828 1.63719341 1.88652932 +H 13.62646440 9.22175580 12.36659960 0.83856848 -0.94234823 -0.17877188 +H 8.07584200 10.99399280 11.24726660 0.45749438 1.41914977 -2.59677871 +H 10.29240200 12.34522040 8.46557980 0.29067795 -0.14123333 -0.09158891 +H 10.40724160 11.01482340 9.53060300 1.33279993 -1.02942365 2.83413010 +H 8.64702100 9.25376280 9.35293500 0.45777466 -0.57335314 2.34647881 +H 7.52274020 9.49311500 8.16825260 -2.32349290 0.35710054 -0.62718575 +H 10.87388320 10.80842720 6.66861580 -1.62883122 2.86839211 -9.06172720 +H 12.04472200 10.62067500 7.85064640 1.16172290 0.21214764 -0.12945049 +H 9.24372180 7.80913620 7.56075060 -0.97542942 -7.48165025 1.11888965 +H 9.17149340 9.10444380 6.43433460 -0.22086236 -0.41356726 -0.43000305 +O 7.91203120 10.56639620 12.04814720 -1.51693595 -0.39157548 2.43288358 +O 10.77451640 9.10435060 7.71777440 -0.06799325 -0.97126480 -0.43696602 +O 8.84836180 11.02556260 8.37603100 -2.17422077 0.51346643 -0.91608241 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=3.0 energy=-157.09111348 stress="-0.001212174072937265 -1.8847123099900374e-05 6.3376452184965e-05 -1.8847123099900374e-05 -0.001591431972541738 0.0004963803114308932 6.3376452184965e-05 0.0004963803114308932 -0.0024159845610949014" free_energy=-157.09111348 pbc="T T T" +C 10.40714280 10.18422760 12.30301160 1.03299388 -1.85740385 1.17195566 +C 11.54161580 9.19493620 12.50174200 1.22985531 1.42830878 -0.69670227 +C 9.11281180 9.56989600 11.98539660 0.21899544 -1.43776290 -0.96814563 +C 12.97796100 9.79925000 12.53209960 -3.44201396 1.00071198 -0.43298255 +C 8.32481820 10.51239340 7.97333060 2.28964158 -2.08652444 -0.18165814 +C 8.85936860 9.11056180 7.69439480 -1.75818176 1.00981482 -0.82371709 +C 10.51427380 11.15938040 8.56040540 -2.44415890 -0.80972389 -1.72276925 +C 10.97363100 9.80207160 8.28797640 -0.03613362 -1.26972445 -1.64077933 +H 10.31724720 10.79595960 13.14813260 -0.23165860 1.16519582 1.72102622 +H 10.66446040 10.81709420 11.54684000 0.81255213 2.04109907 -2.60346619 +H 11.52115420 8.48180360 11.72354340 -0.12087247 -1.13417958 -1.36477611 +H 11.39435600 8.64486880 13.36829600 -0.40109205 -1.23353460 2.13003149 +H 9.21741060 8.79586520 11.21661920 0.47649818 -0.54524491 -0.39060411 +H 8.67833240 9.06854660 12.80015700 -0.43727941 -0.99063274 1.69978942 +H 13.11694620 10.35693420 11.63604820 0.39498248 0.52981694 -1.19217107 +H 13.01288560 10.51694820 13.30628700 0.27978811 0.98967296 1.31523740 +H 13.72467000 9.11272420 12.64871340 2.07987458 -2.12609680 0.32991907 +H 8.40710560 10.86311140 10.77751400 0.58652491 0.79215800 -1.64191576 +H 7.38275360 10.51693460 8.34772920 -3.29542544 -0.29726584 1.20870122 +H 8.34363620 11.07573160 7.11902040 -0.04847977 1.60947425 -2.95305180 +H 10.63658400 11.75481780 7.67854280 0.04680531 0.79133441 -0.98753529 +H 11.06068220 11.57341240 9.31367940 1.37066729 1.41007443 2.56361487 +H 8.71147060 8.53794320 8.56312100 -0.11881293 -1.21093961 1.80062526 +H 8.25221220 8.66233600 6.91820740 -0.22013941 -0.33473637 -0.60570557 +H 11.97293720 9.73795500 7.91371420 1.05169185 0.33134617 -0.47293499 +H 10.96980340 9.18884760 9.13811940 -0.19184228 -1.02173363 1.96730277 +O 8.14860320 10.43567820 11.57850180 -2.45417707 1.35099882 0.86220484 +O 10.17191180 9.11735760 7.29047360 1.55222573 0.50817257 -0.40079985 +O 9.10493040 11.13862100 8.91241420 1.77717089 1.39732460 2.30930678 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=3.0 energy=-155.76508023 stress="-0.0002564689901634096 -0.0007757764680022475 -0.0005450511439643647 -0.0007757764680022475 -0.0017000997047628373 -0.00015903187369740453 -0.0005450511439643647 -0.00015903187369740453 -0.0027215640544191373" free_energy=-155.76508023 pbc="T T T" +C 10.35217400 10.32624480 12.49385300 0.60903986 -1.24885248 2.56117456 +C 11.56630680 9.34917340 12.55002520 -1.78887486 0.53765723 -0.14069252 +C 8.98894760 9.66660520 12.71811620 0.50605890 3.48883226 -1.59266087 +C 12.88421240 10.00680440 12.25687560 -0.78266074 -3.29792338 4.26189430 +C 9.06087520 11.15044340 7.47688720 0.45173752 -3.93792866 -2.28323122 +C 10.37856340 10.73984780 6.78431800 -4.04645441 -5.92934471 3.38777471 +C 9.18357660 9.34094180 8.96921920 1.55474826 -2.47439005 -3.43753330 +C 10.46676420 8.80271180 8.20374860 0.59575024 5.41449484 6.73066443 +H 10.49779980 11.10182500 13.25017760 0.00608925 0.24915521 0.32791522 +H 10.38643500 10.82746460 11.59318760 -0.13797430 1.17948681 -2.48075994 +H 11.36431260 8.58947480 11.82263980 -0.12579522 -0.87991408 -0.89490855 +H 11.49642120 8.81399120 13.49816400 0.48869555 -0.01046002 0.47748470 +H 8.89968220 8.91376740 12.02420260 -0.35498726 -2.40248759 -1.77260034 +H 8.89813520 9.28335740 13.67417160 -0.40972875 -0.70942632 2.26776499 +H 12.93486880 10.46383940 11.39601880 0.20596153 2.45944647 -4.88923111 +H 13.07331280 10.66041840 13.04355780 0.51465045 1.82461272 1.48828811 +H 13.64820920 9.26677260 12.36932400 0.93286181 -0.71779717 -0.32593213 +H 7.88969020 10.89595400 11.64588920 0.15240287 1.62987574 -5.51089463 +H 8.41565640 11.59598540 6.77279000 -1.23001873 0.51972304 -0.98111596 +H 9.27008920 11.79173600 8.20770580 0.87647875 2.99735485 3.47692029 +H 9.39486880 9.94634320 9.76452820 1.09012194 1.71809684 2.50947525 +H 8.62802720 8.50063460 9.23507220 -1.17475324 -1.73856313 1.10490215 +H 10.12912600 10.05945500 5.97430600 -0.11260439 -0.18859807 -0.69014007 +H 10.89170680 11.49114300 6.46953280 3.64353279 4.89393698 -1.82536720 +H 11.12620600 8.41902160 8.98959080 0.23260072 -0.56552915 -0.08542984 +H 10.27132360 8.16616420 7.50896440 -1.52633261 -4.30454937 -4.69126045 +O 7.90203380 10.61335420 12.48637040 0.17439361 -2.10612727 6.22495327 +O 11.15475000 9.94595880 7.75336280 0.86421240 1.39865186 -1.28505786 +O 8.39138160 9.97403640 8.04737500 -1.20915195 2.20056660 -1.93239599 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=3.0 energy=-156.26418725 stress="-0.001120067192781746 0.00013952542253948237 0.0004612756424013849 0.00013952542253948237 -0.002107394032696648 -0.00010907250657093098 0.0004612756424013849 -0.00010907250657093098 -0.002132406081605457" free_energy=-156.26418725 pbc="T T T" +C 10.33082620 10.29094900 12.39505620 -0.91314210 -2.94928856 0.09343154 +C 11.47124340 9.27889040 12.49910200 -0.40016976 1.65795194 -1.30324284 +C 8.94775220 9.61991240 12.52260820 0.46974644 3.83952758 2.34903384 +C 12.79668300 9.93683920 12.30716540 -0.03455795 0.04273060 -0.45951312 +C 9.29297340 9.08807300 8.85041800 -1.81698502 1.14315873 -1.94932740 +C 8.72790100 9.25888580 7.43288500 2.58111025 0.93983448 1.65856323 +C 10.84246540 10.80091200 8.49973100 0.39355544 -2.96803412 -2.72331698 +C 10.33158200 10.98197800 7.05578120 -2.20444380 -3.23194041 3.92150001 +H 10.42888620 11.01662500 13.11705660 0.17900752 1.91495702 2.10087991 +H 10.35689200 10.79132100 11.48058440 0.24714154 0.89152168 -2.06657197 +H 11.34447340 8.56995480 11.71833040 -0.22828962 -1.09809947 -0.94242846 +H 11.43384940 8.76911120 13.41007340 -0.10804548 -0.97938195 1.84667203 +H 8.85598600 8.85815180 11.87226860 -0.44018374 -2.93948919 -2.65248491 +H 8.83980040 9.23246080 13.53165960 -0.16815590 -0.20035468 0.40452626 +H 12.90585460 10.45532580 11.37038620 -0.26041097 0.34383535 -0.87702492 +H 13.01590120 10.65390180 13.04522660 0.16176911 1.25598419 1.38609402 +H 13.60929700 9.26382280 12.33611720 1.15042716 -1.27467968 0.06935103 +H 7.93843820 10.96675220 11.61841340 0.92756868 4.75858554 -9.49005516 +H 9.19762220 8.11790440 9.15651780 -0.29137626 -3.05691598 0.90266103 +H 8.70970180 9.68483420 9.50293640 -1.13729467 1.08765506 1.12880778 +H 10.36863060 11.44300620 9.12559220 -1.70275449 2.22618567 2.24946308 +H 11.89790400 10.95379620 8.52645320 1.12029812 0.04198498 0.20645688 +H 9.23867160 8.60416280 6.79189120 0.97854988 -1.51878539 -1.30835109 +H 7.72504820 9.07957620 7.38426680 -3.10440323 -0.53219049 -0.04988241 +H 10.40045340 11.93057100 6.77369500 0.03105736 4.39514099 -1.35156057 +H 10.85012820 10.37381500 6.42141960 1.87469611 -1.89747182 -2.01015218 +O 7.86715320 10.58711120 12.36634460 -0.58984697 -5.26793274 9.53761841 +O 8.93965620 10.57016060 7.00439280 -0.01190072 1.92319185 -0.58995129 +O 10.59511300 9.41906660 8.93180040 3.29703306 1.45231881 -0.08119575 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=3.0 energy=-156.24944529 stress="-0.0014493779773421596 -0.0005086844480311119 0.0002828483477518985 -0.0005086844480311119 -0.0016498207099540272 0.0003575422413254078 0.0002828483477518985 0.0003575422413254078 -0.002059719432400795" free_energy=-156.24944529 pbc="T T T" +C 10.54323020 10.01339080 12.36275820 0.51881597 -6.57845507 -2.11666313 +C 11.73867520 9.13472360 12.89655660 0.18826426 3.93701134 -6.46127923 +C 9.21688060 9.16116140 12.44025520 3.09206181 2.83756952 -6.09741073 +C 13.01092420 9.90965460 12.74975340 0.86178905 -0.28228871 2.61133228 +C 9.40931920 11.50014520 8.59630260 -0.18214900 1.58533419 -1.88312592 +C 9.34301280 11.45438800 7.06594660 1.42962562 -2.51395745 1.99822772 +C 9.68343000 9.17261460 8.64407960 -2.66928297 0.51610215 -0.63608373 +C 9.63135460 9.14105920 7.13607700 -0.69418630 -1.35209280 2.34028756 +H 10.44185640 10.80867160 12.90346500 -0.65255000 5.09231632 3.48160876 +H 10.73744660 10.31938020 11.32756800 -0.05814020 -0.11763825 -0.15722412 +H 11.82879960 8.29987380 12.26203060 -0.09651488 -1.61827224 -0.91056991 +H 11.57532260 8.84517900 13.79431220 -1.11134213 -1.96825985 6.38095265 +H 9.35997640 8.31171960 11.80111820 0.43798319 -1.36870990 -0.24641401 +H 8.99378700 8.89176980 13.34722440 -1.34870738 -1.49263192 5.42468385 +H 13.25733660 10.22576920 11.79770820 0.19436784 0.52401578 -2.58457594 +H 13.01425920 10.82270300 13.34390780 -0.15654770 0.38151942 0.38692462 +H 13.89374400 9.35599680 13.10095980 0.07268744 -0.22086656 0.10464399 +H 8.30642640 10.13422120 10.97666960 0.59605245 0.03404708 -1.04451116 +H 8.78665880 12.30482660 8.97413480 -0.33759113 0.48028694 0.17423790 +H 10.40769200 11.68377160 8.90632120 1.66978314 0.43576192 0.36923257 +H 10.64809740 9.25134620 8.95837880 3.32896065 0.33660597 1.07108951 +H 9.25272820 8.29404120 9.10430500 -0.50832286 -0.34414850 0.23604654 +H 8.35560640 11.37141900 6.75955440 -2.40693103 -0.25783248 -0.77325488 +H 9.77653980 12.28920440 6.65551880 1.33977747 2.09190226 -1.27888123 +H 10.22429900 8.35590660 6.77387800 1.11480706 -1.58236400 -0.63304582 +H 8.63867360 8.95957260 6.84840740 -2.19470465 -0.55181344 -0.60744822 +O 8.17820760 9.88800280 11.89121880 -2.49189210 0.84042331 1.18264900 +O 10.08222240 10.26909320 6.60715140 1.33076066 4.33684239 -1.67141993 +O 8.95645640 10.34697100 9.12586480 -1.26687428 -3.18040741 1.33999100 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=3.0 energy=-155.86167927 stress="-0.0012149447662193724 -0.00038878259232678973 8.404285660638696e-06 -0.00038878259232678973 -0.00123217875880267 -0.0005265146233246048 8.404285660638696e-06 -0.0005265146233246048 -0.002534738547097391" free_energy=-155.86167927 pbc="T T T" +C 10.45603740 10.36922040 12.25876060 -0.76361652 -2.33011595 1.04655950 +C 11.54800680 9.39385400 12.74689880 0.64238544 3.31032376 0.16279481 +C 9.01549500 9.77929760 12.48718420 2.82555787 2.71893357 -10.20709919 +C 12.96584200 10.02388160 12.57820980 -1.56901192 -6.75999968 -1.94466775 +C 9.88833100 10.95646180 6.97855640 2.64210939 -0.33981581 1.86830786 +C 9.64795840 11.29465160 8.46130720 0.19432107 -2.99315744 -2.73096166 +C 9.67753640 8.67651580 7.51801520 2.38649614 -1.19073417 -0.79568026 +C 9.47701340 8.96784220 8.93960240 -3.80942624 2.72313378 -3.22903514 +H 10.50932620 11.25507560 12.80516800 0.18610921 1.95181162 1.10710758 +H 10.62429360 10.62924760 11.23363160 -0.04995568 0.03606009 -1.01948382 +H 11.46954440 8.53331780 12.19328080 -0.03173788 -2.51108304 -1.51885042 +H 11.38996400 9.13355120 13.77062660 -0.22571411 -0.23113603 1.13212091 +H 9.02305100 8.82897140 12.01849320 -0.12874312 -1.64414821 -0.40080252 +H 8.79402040 9.70744820 13.38769500 -2.34042956 -0.31620374 8.40929784 +H 13.13090380 10.18757180 11.55712160 0.31682651 0.55395736 -1.88870547 +H 13.08095600 10.82916100 13.08318020 0.76929716 5.63197322 3.57403055 +H 13.71398800 9.27172680 12.86585060 0.17064471 0.08958934 0.21356970 +H 8.20406020 10.59513780 10.87019860 1.21603076 -0.35384726 -4.78147259 +H 10.61208260 11.66912280 6.57072640 0.12525363 -0.00762293 -0.27385073 +H 9.00133420 10.98689660 6.44457420 -2.18852936 0.00282040 -1.32799157 +H 8.81463020 8.61461060 6.93927500 -2.42075916 -0.20727836 -0.78245716 +H 10.21581180 7.71630140 7.33810540 -0.16721403 0.12987524 0.39402387 +H 10.53972880 11.33219320 8.96791740 2.84362645 0.29663883 1.30912755 +H 9.15840860 12.16189080 8.56811120 -1.99895618 3.61867457 0.35642886 +H 8.78411080 8.31891960 9.32260140 -1.98831563 -1.77488252 1.35561372 +H 10.31447540 8.93947560 9.44019720 4.85163138 0.02798984 2.96109154 +O 8.04335580 10.60612500 11.75556760 -1.01120115 -0.12967377 6.16616628 +O 8.85168220 10.31034180 9.02864760 -0.92165819 -1.87836393 1.12761832 +O 10.50019780 9.63184800 6.88590120 0.44497901 1.57628122 -0.28280060 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=3.0 energy=-156.72261825 stress="-0.0004926011712778078 -0.0002293212903185062 0.0004550420724751098 -0.0002293212903185062 -0.001306686848891011 0.0008046761781833136 0.0004550420724751098 0.0008046761781833136 -0.002971435369979904" free_energy=-156.72261825 pbc="T T T" +C 10.63280540 10.22686800 12.27055040 -1.52763831 -1.64139619 0.99863979 +C 11.69257440 9.20060660 12.48185820 1.18613525 0.87541930 1.51186171 +C 9.19119260 9.71359020 11.97380180 3.40649576 -2.50900154 -0.04017186 +C 13.13417140 9.77863900 12.55619140 -1.59740103 -2.54166165 2.86781835 +C 8.27021640 10.85278320 7.93677320 0.83077758 -1.19313988 3.50322060 +C 8.36510900 9.41003620 7.76340480 2.03596808 -1.41634949 -0.40198271 +C 10.56594020 10.88794260 8.48252320 -0.17390533 -1.26106819 1.17276540 +C 10.72246220 9.37661820 8.23413400 -3.82269930 3.06598482 1.28792347 +H 10.59493840 10.88418460 13.09341060 -0.14214209 1.08282665 1.44808054 +H 10.90199620 10.80303700 11.48142080 0.96319369 2.09571068 -2.88585342 +H 11.69001340 8.49807440 11.72657380 -0.15575101 -1.77817709 -2.19057158 +H 11.50925680 8.61397060 13.37215020 -0.17954192 -0.24528731 0.74009997 +H 9.33944480 8.83564800 11.27528740 -0.25202059 0.38299808 -0.12158105 +H 8.87172420 9.23619340 12.85841780 -0.98247350 -0.51821759 1.48015236 +H 13.36590440 10.26898340 11.71592720 1.01438405 2.00999920 -3.53532947 +H 13.20547900 10.45523560 13.37758620 0.10006238 0.84837492 0.89017803 +H 13.88140340 8.99715880 12.74458540 -0.01867409 -0.16604991 -0.11263042 +H 8.60756880 10.93543620 10.76371700 1.68282813 2.23103166 -5.26104487 +H 7.34201180 11.10870300 8.35872860 -1.61458785 0.51396754 0.62381338 +H 8.40641020 11.33587780 7.06993260 0.69020720 2.15539828 -3.59301898 +H 10.78999040 11.39803120 7.61091060 0.56316171 1.33788527 -2.29185297 +H 11.23690460 11.21330220 9.24359920 0.74755950 0.38834351 0.91526708 +H 8.11859140 8.83824480 8.62641120 -0.28761298 -0.35998827 1.53455826 +H 7.72048620 9.02313120 7.01886700 -0.77509559 -0.29696237 -1.36525291 +H 11.61671640 9.12023320 7.86421840 3.61821232 -0.96790577 -1.54903274 +H 10.51605160 8.91881660 9.14748300 0.10328221 -1.24386895 2.30295874 +O 8.31910640 10.63038760 11.54825460 -3.49327948 -0.12211059 4.20203093 +O 9.72225660 8.98747980 7.36428440 -1.79201547 -0.52344175 -2.01434063 +O 9.25769320 11.27309660 8.91796240 -0.12742933 -0.20331338 -0.11670500 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=3.0 energy=-155.30333213 stress="-0.0012653550074820815 -0.000328045730524743 -0.00034344900110029126 -0.000328045730524743 -0.0019908767102139457 -0.0009574940865346074 -0.00034344900110029126 -0.0009574940865346074 -0.002404971642936609" free_energy=-155.30333213 pbc="T T T" +C 10.28099360 10.22249740 12.61203820 -1.01580926 -2.27253016 1.90763697 +C 11.44931860 9.25652600 12.60638280 0.48246053 3.24513471 3.37099794 +C 8.91569180 9.46457180 12.73878560 1.78958142 8.12729574 6.67443365 +C 12.75447340 9.96482740 12.38547940 -1.03771160 1.58169492 -0.91422548 +C 9.01040360 10.62026540 8.70672540 -1.19170722 -0.93650371 -2.37593925 +C 9.95555900 9.57723240 8.99919820 1.97286464 -2.02912627 0.58540968 +C 9.61847500 10.60669520 6.45738240 7.70285144 1.68863072 3.62630923 +C 10.78696640 9.59008520 6.79093520 -9.16469957 -2.61333797 -0.32533493 +H 10.37162060 10.98427160 13.37775480 -0.02170518 0.15926738 0.62183683 +H 10.23965020 10.73722840 11.73575940 0.06112391 1.69633120 -3.09072210 +H 11.31290700 8.55543920 11.91850960 -0.63365159 -3.33891926 -3.26801443 +H 11.48732840 8.76061180 13.58206780 -0.02400522 -0.26320331 0.23392549 +H 8.83905240 8.78902320 12.11509240 -0.96144342 -6.84435481 -6.57028924 +H 8.88155520 9.07640080 13.73643800 0.00447635 -0.78406158 0.81942139 +H 12.78303020 10.49712960 11.41623880 -0.18693537 -0.01832086 0.01268388 +H 12.98161520 10.71122500 13.12915480 -0.09505676 0.53909609 0.65587235 +H 13.56686080 9.33320740 12.36622540 2.08510272 -1.87956505 -0.00341172 +H 7.77953400 10.81017680 11.95324200 -0.27052766 2.12611420 -4.02606037 +H 8.88413500 11.21057980 9.52432740 -0.37688205 2.30674771 2.52351045 +H 8.03599240 10.15235100 8.49180540 -0.34372658 -0.02506097 -0.20820547 +H 8.80648540 10.21508540 6.14512680 -5.90637270 -3.29690477 -2.17818783 +H 10.02489640 11.27330660 5.77013660 0.56302016 1.44247799 -1.83685540 +H 10.91797440 9.94108120 9.34154780 0.62571740 0.83506973 0.42889839 +H 9.67086820 8.85844520 9.75705620 -0.70197792 -0.11743285 0.66643666 +H 10.82396160 8.94230500 5.97771040 0.56634967 -1.50989406 -1.62586561 +H 11.62590560 9.97145180 7.02799500 6.18841298 3.18574615 1.83579459 +O 7.82385760 10.39123860 12.75044040 -0.17401353 -2.07039030 3.57167558 +O 10.24320140 8.74758500 7.89747620 0.72525027 0.05517303 -1.74007871 +O 9.44248040 11.40298700 7.60807280 -0.66098587 1.01082635 0.62834749 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=3.0 energy=-156.38083255 stress="-0.0006969745629183008 0.0003783598587884226 6.147845919185691e-05 0.0003783598587884226 -0.0017879898712849826 0.0005457429902849323 6.147845919185691e-05 0.0005457429902849323 -0.001804982005389652" free_energy=-156.38083255 pbc="T T T" +C 10.26631500 10.18214960 12.29435620 2.59418965 -0.61023833 0.50674851 +C 11.50228140 9.20857200 12.41109360 0.14875417 3.62633948 -4.76813636 +C 8.97161900 9.44612400 12.23902640 2.32759355 5.19033498 -5.93017711 +C 12.86647300 9.95246920 12.34399800 -1.22022435 -2.14867405 -0.80150888 +C 11.13205480 9.98568400 8.23548320 0.14513355 -4.36429230 -0.52742932 +C 10.17559580 8.82529340 7.83141360 2.06970268 0.73190655 -1.33633835 +C 9.27873960 11.33351480 8.37482960 3.73486168 1.46732252 2.80250172 +C 8.41127120 10.29880700 7.98067660 -1.52877184 -2.66583328 -1.03205619 +H 10.31568660 10.82889340 13.15576240 -0.23311815 0.50488239 0.79636525 +H 10.46173940 10.86813520 11.45166520 -0.38609896 -0.26687610 -0.27246700 +H 11.44005460 8.53184180 11.54552660 0.07538539 -0.23353542 -0.01646053 +H 11.43313220 8.67167740 13.23254560 -0.34460858 -2.77658903 4.27942113 +H 8.98696960 8.90092240 11.35180400 0.09706916 -1.87707037 -1.79725262 +H 8.82131580 8.90040860 12.98943840 -1.23923515 -4.66855255 6.42801513 +H 12.98047160 10.48004180 11.42534420 0.01090409 0.59733110 -1.07275751 +H 12.96517400 10.62851360 13.11970280 0.24253630 1.62108603 1.92950219 +H 13.67606840 9.23616240 12.39904200 0.49852937 -0.36806008 0.09969028 +H 7.92565120 10.88151300 11.35582180 0.39571231 0.13487585 -0.69122925 +H 12.08431040 9.84195080 7.79109280 1.31909337 -0.26827003 -0.83143430 +H 11.28596560 9.88492020 9.25749960 0.32810370 -0.15253183 2.86034420 +H 9.37540720 11.43311260 9.50791020 -0.18434628 -0.38784580 -0.69848747 +H 9.01388500 12.29616720 8.07454960 -0.71693150 1.79715497 -0.95890180 +H 10.15719060 8.79637620 6.72054740 -0.18429916 0.01452538 -0.15385787 +H 10.55916320 7.87885160 8.15121840 0.36302019 -0.89785133 0.49403108 +H 7.42626460 10.37937600 8.43460880 -0.36541249 0.06040077 0.24697264 +H 8.27179260 10.31037340 6.89037040 -0.05243159 -0.08884461 -0.36961602 +O 7.94254480 10.34667000 12.14827480 -2.96316754 1.26953501 1.27010124 +O 8.93310180 9.00236840 8.36184780 -2.08199974 0.43083956 0.80695462 +O 10.66997300 11.15903180 7.89506520 -2.84994384 4.32853049 -1.26253742 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=3.0 energy=-155.24866343 stress="-0.0006909025731802764 0.00045526994997329573 0.0004174185176076688 0.00045526994997329573 -0.0019815475577310334 0.00042693346733424015 0.0004174185176076688 0.00042693346733424015 -0.0028145594071572163" free_energy=-155.24866343 pbc="T T T" +C 10.31205460 10.33700920 12.56824840 -1.28876940 -3.87686197 5.64785047 +C 11.39997300 9.34660180 12.53317520 2.82514203 -0.01880413 -0.34318694 +C 8.94509220 9.61108580 12.83664120 0.40436177 3.89361531 -3.48162032 +C 12.83091480 9.95011380 12.28472240 -2.63071653 -0.80462130 0.78469836 +C 10.34225880 10.10112500 6.42418840 -6.53602529 1.86356474 6.75845944 +C 11.02440980 10.59080440 7.63239640 0.96126449 2.07926224 0.88775423 +C 8.51990420 9.34521700 7.89345060 3.95882149 7.88710465 -1.52840502 +C 9.29809240 9.86713880 9.05144820 1.67555718 0.43858012 -0.71117009 +H 10.46688420 10.95552380 13.42998880 0.15234354 0.94032237 0.70584001 +H 10.30591360 10.88939860 11.76977160 -0.35141306 3.24507591 -4.93575495 +H 11.26345740 8.63624100 11.76278080 -0.48375785 -1.06531033 -1.37749635 +H 11.50574000 8.73400900 13.40466000 -0.35934655 -0.37881063 1.17667811 +H 8.79723080 8.95918700 12.00375520 -0.28159690 -1.10076547 -0.81693447 +H 8.89232380 9.08481660 13.70803060 -0.07355368 -1.30403220 2.74222988 +H 12.78936360 10.50467960 11.41467540 0.07352559 1.37295424 -2.27446270 +H 13.03948120 10.61692120 13.06005080 0.60645165 1.30715549 1.59938188 +H 13.60397120 9.24891920 12.20976300 1.20383557 -1.46368934 -0.06725674 +H 7.97167540 11.15107500 12.17629460 1.43346213 6.31388447 -7.51831302 +H 10.92794840 9.79128640 5.74982360 4.42382735 -2.96066119 -5.33828222 +H 9.70866720 10.90112540 6.09391220 -0.56719516 0.86055785 -0.83107106 +H 7.88446480 10.17318820 7.53250300 -0.61051572 0.12425484 0.12684507 +H 8.01046760 8.58006200 8.10281740 -4.21294631 -6.38601331 1.69289821 +H 11.69692620 9.88390200 8.02271680 1.27581928 -1.65372314 0.49835989 +H 11.64320360 11.48886940 7.45294960 -0.09815416 0.01711021 -0.32842272 +H 8.69398260 10.21735140 9.79846320 -1.92679507 1.13545557 2.15733140 +H 9.90423840 9.10053480 9.48999480 0.71802688 -1.07083996 0.30616376 +O 7.86861880 10.60067800 12.81158760 -1.22077796 -7.04615989 8.11801333 +O 10.19012900 10.98276760 8.73431720 -1.21592346 -0.67176199 -0.70964416 +O 9.40128700 9.04683980 6.88564400 2.14504813 -1.67684316 -2.94048327 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=3.0 energy=-157.60555835 stress="-0.0010583731768307176 -0.0005561196552444414 5.4961399921084155e-05 -0.0005561196552444414 -0.0017934950321302305 -0.0006418904923768565 5.4961399921084155e-05 -0.0006418904923768565 -0.002761269626934754" free_energy=-157.60555835 pbc="T T T" +C 10.33254580 8.12296440 10.82101740 -2.43498887 -3.83542357 -2.78830346 +C 11.33542860 6.96533220 10.91793540 -1.22045419 2.54258769 -0.03947400 +C 8.83499300 7.71328400 11.18238700 2.87031793 0.31959043 -1.37405765 +C 12.65911800 7.38599380 10.54099420 2.98800412 0.51605607 -2.28294739 +C 9.67697880 12.58924860 9.11387940 1.43251987 0.02825934 1.59253648 +C 9.42720760 11.94281540 7.81133340 1.73272617 1.59458470 -1.40760577 +C 10.35059560 11.69002280 10.20908020 0.74352706 0.89541009 -3.21665026 +C 8.75085200 12.80133220 6.73789700 3.16350900 2.35342489 5.27481123 +H 10.60690820 8.90870180 11.37904800 1.15679353 3.14249317 2.24832605 +H 10.29809940 8.41674600 9.75604720 0.12447620 0.29694724 0.02741575 +H 11.06695800 6.15121100 10.35906900 -1.17126700 -2.26418121 -1.82517332 +H 11.36848780 6.62585660 11.88320440 -0.05100295 -0.99231147 3.05164824 +H 8.59359660 6.82059720 10.63789040 -0.40522096 -0.81543483 -0.86669227 +H 8.88257100 7.39434680 12.17450420 -0.48663699 -0.16657686 2.25164321 +H 12.75872360 7.73076260 9.47761380 -0.41361086 -0.17605032 0.31934450 +H 13.05617500 8.21492640 11.08153720 0.16568495 1.01060840 0.92022048 +H 13.45981420 6.63596060 10.60364480 -0.15963421 -0.44816484 0.21210296 +H 7.85393260 8.91972620 10.16944520 -1.12068239 2.21281789 -10.68950757 +H 10.30423120 13.45764680 9.04045860 0.66344546 0.85537380 -0.37378700 +H 8.79566080 12.96146360 9.55583780 -1.77770456 0.54649787 0.60586729 +H 8.87222340 11.11018920 7.96798020 -2.10948618 -3.04295535 0.48890157 +H 10.37688740 11.56832380 7.42701680 0.46954933 -0.12493243 -0.25852515 +H 9.76514200 10.85224300 10.29718920 -1.80880518 -2.53902352 0.41673944 +H 11.29618960 11.32987420 9.79880320 0.46683886 -0.04899999 -0.13895484 +H 7.86632900 13.13701580 7.13440900 -2.70181061 0.92188551 0.88184943 +H 9.35386900 13.69644280 6.60069220 0.27924412 0.33258862 -0.37704928 +H 8.60604800 12.34105860 5.90639260 -0.86864254 -3.10154394 -5.55933834 +H 9.82093740 12.37778120 11.90117700 -1.04670138 0.21043484 0.71031950 +O 7.94111640 8.74739480 10.98529140 0.17271560 -1.37244483 10.84559408 +O 10.62489180 12.25547540 11.41248640 1.34729664 1.14848261 1.35074606 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=3.0 energy=-156.86582694 stress="-0.0009231472428186364 0.0002129948069206029 -0.0009444645742267969 0.0002129948069206029 -0.0027022447237048087 0.00033999074941438567 -0.0009444645742267969 0.00033999074941438567 -0.00251126826328984" free_energy=-156.86582694 pbc="T T T" +C 10.16448840 8.22716920 10.68890180 1.60289301 -1.21185620 3.13853481 +C 11.33097540 7.21474720 10.85243320 0.43607457 4.25697281 -2.98549630 +C 8.91153720 7.63426320 11.14916260 -2.67165524 0.85922509 -0.01363867 +C 12.66762120 7.82402420 10.36761400 -0.82655166 -1.30324761 1.21012461 +C 10.17435240 12.15368980 9.40392320 -5.00590333 -7.81189153 -3.09846160 +C 8.71806500 11.85160780 9.99537240 2.04246789 0.69984716 -3.46948953 +C 10.24249820 11.85393600 7.86452340 2.44385708 5.67723523 2.39944151 +C 8.61752160 11.92733480 11.41401040 1.53768403 0.89259667 1.56675723 +H 10.37239320 9.07275300 11.33120420 0.21204555 0.72343478 0.22666364 +H 10.08670220 8.55381900 9.72794460 -0.13967566 1.00835325 -3.14788759 +H 11.13037040 6.40616640 10.27157500 -0.72432607 -2.81232394 -1.94891052 +H 11.39902700 6.89435900 11.79537220 0.31659594 -1.16116296 4.11861197 +H 8.62202020 6.77166060 10.59985200 -0.13999512 -1.22575160 -1.06048453 +H 8.88903720 7.29168100 12.16109400 0.40731492 -0.03582594 1.17244740 +H 12.62805220 8.13929700 9.36188380 -0.13312897 0.41818489 -1.51957254 +H 12.92224480 8.65157120 10.97759180 0.37079805 1.24465732 0.76043361 +H 13.46499820 7.10291340 10.48001480 0.51381449 -0.44940421 -0.06130284 +H 7.63265020 8.82453240 10.25240980 -0.60360838 1.51497908 -4.90692238 +H 10.46251760 13.01684120 9.61916460 2.54211781 7.76165177 1.73445067 +H 10.76911680 11.42605860 9.84011280 1.77519092 -1.47249382 1.25972008 +H 8.38694600 10.91967340 9.58976220 -0.12704576 -1.30689071 -0.19038131 +H 8.08196840 12.53028580 9.47373380 -0.96438535 1.11718476 -0.29502154 +H 9.99382900 10.93602640 7.62046840 -1.22989689 -5.03465036 -1.05442249 +H 9.56980460 12.53659520 7.37186860 -0.34214932 0.47890588 -0.57463703 +H 9.23006520 11.19151600 11.88939580 0.68498891 -0.74826886 0.56507932 +H 8.93066940 12.89931680 11.79066480 0.12501407 0.42789733 0.21057974 +H 7.65659160 11.75680460 11.73814260 -2.60382577 -0.42178066 0.96763923 +H 12.14092080 11.72039280 7.74856720 9.52397207 -8.10624656 6.58947407 +O 7.74352760 8.55190760 11.09673160 1.36138883 -1.84205514 5.01079646 +O 11.58629760 12.18539740 7.37058040 -10.38407062 7.86272408 -6.60412549 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=3.0 energy=-156.90612425 stress="-0.001279012365675883 0.000625886726208307 -0.0007346640406051293 0.000625886726208307 -0.001459066465988467 0.00035381820745639483 -0.0007346640406051293 0.00035381820745639483 -0.0018693397538808976" free_energy=-156.90612425 pbc="T T T" +C 10.62185680 8.73361180 11.05708280 -0.85236124 -4.55348868 5.49897885 +C 11.29420120 7.31965440 10.91890380 0.71118299 3.40956611 -3.74244124 +C 9.14053960 8.52434440 11.50577680 1.35645883 2.37824746 -3.74425248 +C 12.74382660 7.49521320 10.36733900 -1.72202364 -2.75582832 3.08596951 +C 9.49059580 11.62422520 9.14612300 -0.68974255 2.37860201 1.75357439 +C 9.08421940 11.71491800 10.63906720 -0.95839810 -3.04156464 -2.13310125 +C 10.60107220 12.56514580 8.83457960 -0.79612785 1.11746434 -2.41672207 +C 8.04354760 10.62367120 11.07788740 3.30787875 0.37690924 0.11338845 +H 11.11724180 9.21924400 11.90485680 0.17165611 0.38081453 0.03700627 +H 10.71351160 9.27683400 10.24787280 0.44244590 2.82155732 -4.42080706 +H 10.73449360 6.76658480 10.18328880 -0.51247603 -0.56786636 -0.55724398 +H 11.26747640 6.79323940 11.78333780 0.02377604 -1.60867704 3.07436605 +H 8.57455060 8.15815120 10.64532800 -0.30050097 -0.35899835 -0.47798821 +H 9.05747380 7.85146260 12.24535160 0.00861170 -2.81076647 2.90715272 +H 12.78996720 7.95079880 9.47235860 0.00388218 1.74255724 -3.37752839 +H 13.30735580 8.01854100 11.07869140 1.09861445 1.15993768 1.17743631 +H 13.19737900 6.51588080 10.30760140 0.39448139 -0.60370250 -0.28496618 +H 7.58465100 8.67310760 7.67024740 -2.18276165 0.14943695 0.17078585 +H 9.77347540 10.67761780 8.90639580 0.96226931 -3.13581674 -0.74350222 +H 8.65034540 11.86246820 8.52470500 -0.95351417 0.21995043 -0.53707809 +H 8.69786780 12.63779280 10.81264780 -1.35615864 3.09039613 0.60848677 +H 9.90849580 11.61332220 11.25516340 2.07939065 -0.30245840 1.42141722 +H 10.34780180 13.61192040 9.05474960 -0.30495430 0.19641577 0.07779662 +H 11.44744440 12.36996740 9.40314360 1.96690868 -0.65586539 1.11343679 +H 7.68031060 10.14714800 10.23704440 -0.85886661 -1.41122518 -2.33332961 +H 8.27809260 8.62515040 7.61709260 2.18833223 -0.14567424 -0.16534275 +H 7.23482160 11.08437920 11.50187920 -2.25869276 1.31369583 1.63738927 +H 10.38774500 12.72363100 6.89491420 -5.38566608 1.87747654 -4.12785454 +O 8.54093880 9.66827840 11.99334880 -0.85234843 1.35231162 1.24769314 +O 11.04307820 12.49561240 7.42590500 5.26870381 -2.01340684 5.13727987 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=3.0 energy=-158.21975583 stress="-0.0004732795499296304 0.00018815247712794487 -0.00044581871981339054 0.00018815247712794487 -0.0015904419568472088 0.00026305817007213193 -0.00044581871981339054 0.00026305817007213193 -0.0022416711886649944" free_energy=-158.21975583 pbc="T T T" +C 10.08228220 8.10015220 10.88333540 3.30967497 -0.86676348 -2.45389728 +C 11.23369480 7.03850980 10.97288920 0.30908932 3.32746081 -1.13703148 +C 8.81196760 7.67238940 11.34448280 -2.62632883 0.62395581 0.41178689 +C 12.62012600 7.52989440 10.48780280 -2.58241340 1.46983693 1.25626773 +C 10.00623960 12.36706180 8.84495700 -1.33694489 0.65330197 0.53489370 +C 11.03306860 11.45874200 9.30879720 3.14582276 -2.12087865 1.47335710 +C 8.59556380 11.94640120 9.36092040 1.80119189 -0.46071949 -5.93337576 +C 12.53056580 11.73255200 8.88710580 -4.48148696 1.21195641 -1.32560536 +H 10.41325160 8.95417920 11.36883160 0.65930702 2.01170923 1.41993951 +H 10.06073160 8.41297760 9.83161820 -0.30000525 0.00932208 -0.39596803 +H 10.96150460 6.19812920 10.45532000 -0.79303633 -2.47236453 -1.59360966 +H 11.31835280 6.77824600 11.95382200 0.27532949 -0.97064309 3.21382845 +H 8.45833520 6.83626860 10.79998860 -0.56744182 -1.36518088 -0.91382967 +H 8.83488240 7.37419960 12.35500660 0.09724339 -0.46049222 1.69585349 +H 12.56015360 7.80178000 9.48069280 -0.03645725 0.50749566 -2.04299858 +H 12.91859260 8.42961500 11.02981260 0.13258117 0.18748273 0.25581641 +H 13.34647540 6.81184380 10.59284120 1.91345053 -1.97839626 0.38641544 +H 7.73695620 9.00480440 10.48850240 -0.51216151 2.35382581 -6.41047926 +H 10.19003020 13.37189620 9.21003960 0.11466726 0.66185624 0.18896254 +H 10.03025860 12.43422500 7.76021940 -0.32033288 -0.04210694 -0.60428973 +H 10.84958960 10.42443820 8.99902320 -0.36905541 -0.25270310 -0.21853537 +H 11.05930860 11.37175120 10.42070480 -0.27060052 0.21412120 -0.20777461 +H 8.39259680 10.96487380 8.90825720 0.16070884 -0.73108645 0.37725926 +H 8.52526880 11.91099120 10.35293020 -0.21375689 -0.10731925 4.38133361 +H 12.53818860 11.76227700 7.82093500 0.27970647 -0.21409354 -1.28983375 +H 12.74907260 12.70445620 9.16863060 0.82553520 2.26811368 0.88858120 +H 13.21727860 11.08774060 9.23395940 2.39144904 -2.62710323 1.45573420 +H 7.63136720 12.96554740 7.90994120 0.43013370 -0.46568011 0.58454638 +O 7.79405800 8.71188400 11.31260400 0.70666950 -2.36271987 6.31085621 +O 7.62928380 12.79786200 8.87816620 -2.14253860 1.99781251 -0.30820358 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=3.0 energy=-158.74979996 stress="-0.00118163514273145 -0.00027115448718948126 0.0001502582404927326 -0.00027115448718948126 -0.001658400219741866 0.00033342656674971254 0.0001502582404927326 0.00033342656674971254 -0.0010352911773058872" free_energy=-158.74979996 pbc="T T T" +C 10.24863320 8.03453400 10.37460780 5.04065604 1.24208320 -0.76498953 +C 11.36269940 7.02731980 10.79200180 -0.47009805 0.53894942 -1.42346426 +C 8.94829540 7.71749060 10.77348240 -1.80857447 -0.06469724 0.94231582 +C 12.77690880 7.48465000 10.46053380 -1.45710632 -0.25900970 -0.69965639 +C 9.66983440 11.80123060 9.13135960 2.66241196 0.33683296 2.03334986 +C 10.33330780 12.85080380 8.32894900 1.27098119 2.21320712 -2.18198439 +C 9.51011380 12.23329520 10.61075540 1.47656446 -0.08202058 -2.01231729 +C 10.64375160 12.52295880 6.79522620 -3.45704420 -4.84451736 4.36214196 +H 10.56848820 9.02761040 10.77433980 -0.23545169 -0.20528415 0.04136995 +H 10.32388680 8.16613520 9.29869960 -0.10539557 0.01037525 -0.69074899 +H 11.16433560 6.07868040 10.29122680 -0.07710377 -0.41525188 -0.15157296 +H 11.27617380 6.84369540 11.82901180 -0.08742721 -0.30101008 1.62290241 +H 8.61105860 6.81998680 10.40106760 -0.59872143 -2.74156993 -1.23350920 +H 8.87888000 7.59096120 11.80358560 0.23844255 -0.39768238 2.77507198 +H 12.90574440 7.67074580 9.40466160 -0.00830570 0.09023986 -0.74007444 +H 13.01486060 8.37582960 10.95955580 0.35390330 1.68544801 0.92061481 +H 13.50192800 6.77840100 10.74353100 1.13388469 -1.31846762 0.47850695 +H 8.19484020 9.48818320 10.66173460 0.43618688 1.26300286 0.41878842 +H 8.76174800 11.52907320 8.73915700 -2.57203281 -0.79953677 -1.04230679 +H 10.33155640 10.93230180 9.13666120 -0.01581552 -0.52884803 -0.02503895 +H 11.30806940 13.19678520 8.73795000 -0.22434829 -0.36599264 0.32425502 +H 9.74284060 13.78693360 8.30336980 -0.19710293 -0.07066115 0.16247836 +H 10.47339680 12.54451000 11.01402480 0.67779301 0.04463328 0.10563931 +H 8.90137220 13.08328140 10.63964340 -1.42571076 1.78789096 0.07504004 +H 11.22088240 11.58756380 6.80979580 0.35334107 0.08623618 -0.30084182 +H 9.66971520 12.22047520 6.36745840 0.15840645 0.23549481 -0.33124717 +H 11.07050800 13.23341620 6.27182780 2.28019012 3.84141703 -2.52984807 +H 8.77317900 11.44553960 12.17558700 -0.80496321 0.90715902 3.26606014 +O 7.97204240 8.59845120 10.40661460 -2.31223574 0.86540646 -1.51339582 +O 8.97765260 11.19254160 11.32133480 -0.22532406 -2.75382691 -1.88753897 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=3.0 energy=-158.48901251 stress="-0.0009893491637697975 9.735098988157698e-05 -0.0002633080613730049 9.735098988157698e-05 -0.0009725777419108375 -0.00019884609840388457 -0.0002633080613730049 -0.00019884609840388457 -0.0028649564476281243" free_energy=-158.48901251 pbc="T T T" +C 10.27778000 7.97693520 10.79606440 -0.51256982 -2.00451618 2.43250732 +C 11.31488700 6.88853680 11.14293580 0.67686535 2.97453272 -3.47589168 +C 8.83316240 7.59926680 11.18598600 1.96002616 0.81695018 -1.54008998 +C 12.73294580 7.31202840 10.68041180 -1.25884930 -1.69670687 1.51600261 +C 9.58129780 12.45195900 8.86574400 2.47956552 0.01071709 -0.94273629 +C 10.89285220 13.09103240 9.39083200 -0.59416384 0.38761561 -1.72768326 +C 9.53125060 10.97361060 9.15247460 -3.06347195 2.15578544 1.61189086 +C 11.12110300 14.57826940 9.08395440 -6.95742540 -3.17665826 -1.39457108 +H 10.53026820 8.85636220 11.31789320 0.40960949 1.52978117 0.87510466 +H 10.30300980 8.19583320 9.79513980 0.16347751 0.53431872 -2.95703387 +H 11.04698280 6.01357940 10.65252920 -0.55734486 -2.07333962 -1.16132484 +H 11.31697120 6.68586540 12.12218740 -0.03309217 -0.68102250 4.17039573 +H 8.56539880 6.73772260 10.64500920 -0.61764313 -1.65463421 -1.24372599 +H 8.81577420 7.31479980 12.16992420 0.00233038 -0.74268195 3.01074591 +H 12.75664660 7.46750960 9.65765960 -0.02691380 0.45562859 -2.45632446 +H 13.04553980 8.19064040 11.16444560 0.54539456 1.46257395 0.85677938 +H 13.44178280 6.52287820 10.88598460 0.52627867 -0.43155045 0.24960266 +H 7.94359140 8.99072000 10.14900820 -0.01880541 0.12351771 -0.17575001 +H 8.78297460 12.97428700 9.26773780 -2.06618132 0.91035139 1.14940106 +H 9.52385540 12.63211300 7.79304240 0.01847010 -0.01721975 -0.63292064 +H 11.71339300 12.52077960 9.00162220 0.89270261 -0.51998566 -0.43617295 +H 10.92177140 12.95345300 10.41580160 0.05759853 -0.36285401 2.59234886 +H 10.31170920 10.47414500 8.74599100 2.76181766 -1.82337227 -1.52299538 +H 9.52861820 10.84761460 10.22334040 0.37786346 -0.20396636 0.77344851 +H 11.07961960 14.69510920 8.04290980 0.10987796 0.40205980 -1.93506978 +H 10.26700760 15.15194840 9.46962140 0.04760583 0.19571644 0.19120060 +H 11.93925060 14.91487400 9.42537900 6.32781353 2.54746894 2.75062612 +H 8.16879780 10.43191880 7.88611100 -0.44785368 0.06595726 -3.45509535 +O 7.92430080 8.61838540 11.05172140 -1.26504474 1.37382620 -0.09628414 +O 8.26870540 10.40409480 8.79584200 0.06206208 -0.55829312 2.97361540 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=3.0 energy=-157.77279513 stress="-0.0005464572623477893 0.0006082951076351145 0.0003019348826588495 0.0006082951076351145 -0.0024853561762820603 -0.00021171386824420704 0.0003019348826588495 -0.00021171386824420704 -0.0030281368152641564" free_energy=-157.77279513 pbc="T T T" +C 10.31026240 8.26284800 10.85295220 0.61575144 -1.48876295 -1.23590947 +C 11.42531940 7.19656740 10.92163020 -1.12383295 0.79526173 -2.38737084 +C 8.99051700 7.80997620 11.35385840 -0.76667901 0.91625389 -1.44197872 +C 12.76340300 7.69342800 10.42955220 -2.41834889 -1.61185000 -0.68891731 +C 9.79690680 11.70882340 9.23771500 0.18135376 -1.16893164 -1.68210597 +C 8.60182520 12.01710900 8.36942220 -0.11769166 -2.38671251 -0.56934529 +C 10.94246760 12.67589420 9.22312520 -0.71563583 -1.95906955 -0.11133938 +C 7.40293840 10.99841040 8.52769780 3.63911839 2.50153239 -6.90875747 +H 10.61270220 9.10721520 11.37912380 0.66102561 1.89853418 1.27052856 +H 10.21277000 8.58315000 9.81835960 -0.07682052 0.14456336 -0.60861255 +H 11.09393000 6.31344000 10.35457580 0.06714077 -0.07412252 -0.19835279 +H 11.50087100 6.87490460 11.88897000 0.30354626 -0.94960164 3.02214706 +H 8.62335260 6.96954880 10.80082440 -0.30486095 -0.98617856 -0.80288009 +H 9.04655040 7.49658720 12.32846540 0.31965617 -0.88185974 2.85585816 +H 12.70135940 7.98119440 9.42509780 -0.12190503 0.61517122 -1.93203051 +H 13.08859920 8.47775540 10.96809800 1.20649081 3.09179418 2.12471228 +H 13.47619500 6.94960540 10.48577660 1.81430623 -1.91079704 0.17286203 +H 7.89420760 9.16816960 10.53575500 -0.40314564 1.33982487 -3.29973207 +H 9.44299780 11.58684820 10.19849500 -0.72829295 -0.26115737 2.72164276 +H 10.14602080 10.70383720 8.94294200 0.24878371 -0.08060146 -0.05008072 +H 8.90206360 12.09421140 7.32628560 0.06384874 -0.22927856 -0.53656965 +H 8.21982660 12.93646240 8.58898080 -1.08441696 3.07139009 0.85503319 +H 11.19831080 12.82533220 8.22504120 1.04347735 0.23175674 -2.40418207 +H 10.56798100 13.58459880 9.51049960 -0.69488783 2.75197241 1.38460307 +H 7.75123680 10.08487480 8.19060380 0.76416678 -2.49796461 -0.38531910 +H 7.04638180 10.98115780 9.40100300 -2.84400654 -0.16995134 7.17110782 +H 6.64008840 11.24854700 7.80262240 -0.59287771 0.36007806 -0.21304823 +H 12.27293940 11.50429000 9.81098840 2.59766699 -8.00770517 -2.09211065 +O 7.98680760 8.82772960 11.37928060 0.22482299 -0.91650111 3.15127373 +O 12.01843200 12.29712780 10.01783020 -1.75775352 7.86291264 2.81887422 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=3.0 energy=-157.38808689 stress="-0.0009957812511353307 0.0008464617024075853 -0.0005130227212962213 0.0008464617024075853 -0.002316640813387158 0.0002975673554404671 -0.0005130227212962213 0.0002975673554404671 -0.001978471673377198" free_energy=-157.38808689 pbc="T T T" +C 10.38793440 8.12832620 11.00688060 -4.05530962 3.30004219 0.09212696 +C 11.31593100 7.11859720 11.11043220 5.65929466 -3.71174988 1.44563245 +C 8.94433020 7.74561320 11.53022860 3.30084213 6.47002800 1.26953481 +C 12.80239700 7.37960480 10.55276520 -7.75157080 6.98375904 0.40856251 +C 9.43068700 12.15664960 8.95400780 0.52930570 1.98560211 0.79296532 +C 9.70657760 10.91302160 8.21837120 -0.32616682 1.11264783 -0.90237381 +C 10.71950080 12.78352300 9.57754520 -2.89956381 3.46668737 -3.47099953 +C 8.51168400 10.19899040 7.81797780 -0.33209374 -0.96128239 -0.39242655 +H 10.69499280 9.07015620 11.48620420 -0.03436140 0.02864101 0.33050045 +H 10.22944980 8.41144120 9.99068560 -0.08292644 0.35832147 -1.46795910 +H 11.04034980 6.20781620 10.64606920 -0.83223449 -1.28288718 -0.83517622 +H 11.48922120 6.79639120 12.16022780 -0.22237834 0.17297481 0.07534518 +H 8.59775860 6.97095820 11.07885700 -2.44012529 -5.22554502 -3.20914886 +H 9.06127660 7.58089540 12.53968360 0.16109168 -0.87047574 2.64698572 +H 12.65735100 7.68176320 9.55711020 0.12639418 0.15458277 -1.94534752 +H 13.11296340 8.29411860 11.03606240 0.61552073 0.47979252 0.48752753 +H 13.41999900 6.69783780 10.66285980 5.73213494 -6.79277047 1.11376232 +H 7.90041060 9.11298360 10.62834000 -0.49727314 0.74564094 -2.63582462 +H 8.91033220 12.91061200 8.32200160 0.36069105 -0.11249829 0.08976162 +H 8.74861680 11.99329120 9.77870400 -0.53844572 -0.36496196 0.59179943 +H 10.29433520 10.30414480 8.79263820 1.82996399 -1.88797325 1.81231502 +H 10.29020600 11.12200160 7.35247560 0.81199422 0.39099467 -1.10128807 +H 11.17695000 12.15231520 10.20724400 1.87231520 -2.54506662 2.66245921 +H 11.37286340 13.07264100 8.74500500 0.37418482 -0.29806062 -0.01199582 +H 7.87221760 9.94181320 8.59655080 -1.26455601 -0.40845416 2.16437325 +H 7.88188700 10.70562320 7.17096360 -1.29659544 1.67752927 -1.62071754 +H 8.65391420 9.27811640 7.32578460 0.78344227 -1.53017464 -0.82851741 +H 9.83692560 13.95087480 10.90039620 -0.66149838 -0.13207125 0.82691958 +O 8.05170400 8.87280980 11.50980640 0.32313668 -0.80879257 2.21557099 +O 10.43998800 14.08350680 10.17319600 0.75478722 -0.39448001 -0.60436729 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=3.0 energy=-157.49733931 stress="-0.001311708829548788 -0.0004895375639724228 0.00021968907511847773 -0.0004895375639724228 -0.0027858475227102754 0.0001537050639754286 0.00021968907511847773 0.0001537050639754286 -0.0022719550034267983" free_energy=-157.49733931 pbc="T T T" +C 10.16092180 8.29138240 10.86117500 -0.95741697 -6.86150316 -4.44645937 +C 11.25419320 7.14110240 10.89067760 -4.89691323 0.23002465 3.08560984 +C 8.81177580 7.83307840 11.25634340 -1.03203448 1.20406263 -0.03854382 +C 12.51332960 7.54727520 10.48061840 3.38596374 0.73965704 -1.08487072 +C 9.84189400 12.22244940 9.25244640 1.82701215 -1.51985720 1.73238166 +C 11.31457760 11.70993300 9.23963100 -1.21212726 0.34802910 2.38885839 +C 8.97699860 11.58300920 8.25404200 -0.92087949 3.94905915 -0.61820250 +C 12.24772300 12.29963320 10.32772200 -5.51465876 1.43722192 -2.18131897 +H 10.42908800 9.03932000 11.36985460 2.32203311 6.12851265 4.23257821 +H 10.08510120 8.55867680 9.82451980 0.08389196 0.65281620 -1.04784508 +H 10.86917240 6.30518060 10.37052600 -0.54659045 -1.16074369 -1.10019475 +H 11.23393700 6.78132580 11.94000020 0.28888802 0.03518835 0.05845209 +H 8.41483200 7.02480260 10.70831200 -0.24556343 -1.35303277 -1.47921529 +H 8.77844880 7.46720660 12.22445440 0.31441566 -0.75557235 2.54104230 +H 12.56371720 7.84987460 9.46909220 -0.12794053 0.46950382 -1.68533785 +H 12.90439020 8.36795320 11.01596000 0.46685145 1.40275915 1.03228186 +H 13.26761340 6.80230240 10.56636800 0.86836615 -1.15198543 0.17063220 +H 7.66674420 9.15092040 10.45565720 -0.89188789 1.75877926 -4.79947658 +H 9.44785280 12.09470240 10.26414840 -0.26423438 -0.30942484 0.28759937 +H 9.89609400 13.24497440 9.13990820 -0.06168735 2.84895853 -0.60039216 +H 11.72666140 11.87035260 8.31191740 1.11875226 0.50096303 -2.60838045 +H 11.28110760 10.65393640 9.38082360 0.02313678 -1.31713353 0.10107280 +H 9.37771640 11.74573260 7.27375560 0.40260450 0.13284997 -1.18513963 +H 8.93597720 10.60601420 8.41124460 -0.32688280 -4.70322111 0.68358489 +H 12.27479300 13.34677020 10.22726180 0.21752940 1.78794426 -0.22836029 +H 11.85286260 12.11974060 11.25609240 -1.06801581 -0.66211407 2.70297122 +H 13.13923760 11.93968320 10.26760200 5.85442196 -2.39323547 -0.45446672 +H 7.60034000 12.95357980 8.18218260 -0.00452633 3.67566009 -0.53207795 +O 7.80542140 8.86463920 11.29178200 0.94327092 -1.28536716 4.53087937 +O 7.61423960 12.05123360 8.31248220 -0.04577891 -3.82879899 0.54233792 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=3.0 energy=-157.02563392 stress="-0.0016805029202433361 6.991675483572255e-05 -0.0003609528640551737 6.991675483572255e-05 -0.0018646740198394985 0.000575029012431836 -0.0003609528640551737 0.000575029012431836 -0.002092726480009313" free_energy=-157.02563392 pbc="T T T" +C 10.37481620 8.25847020 10.73419360 -2.83455272 2.10876964 0.25742202 +C 11.28262520 7.11783680 10.86132340 3.83610987 5.45927032 2.22876723 +C 8.88486380 7.96391980 11.22142960 2.33047968 0.81995499 -4.31241358 +C 12.72824880 7.59534460 10.42037300 -1.34221055 -3.57876130 2.19678550 +C 10.14259440 11.86517360 9.15038660 -3.56355120 -0.20710170 3.73274458 +C 9.63958420 12.93652300 10.18146200 -0.66891196 -2.03343018 -2.07559017 +C 9.16238720 11.43943240 8.17941200 -0.99947179 -0.78342555 -3.21040283 +C 10.58070380 13.22288460 11.26078940 -5.04476770 -3.37129071 2.42597779 +H 10.63425500 9.20493840 11.28907140 0.42181871 -0.79355999 -0.09162090 +H 10.30176100 8.62369740 9.68791160 -0.07366313 -0.25672185 -0.03551145 +H 10.99165480 6.34758980 10.35532200 -1.80880614 -4.91007777 -3.23136666 +H 11.31489800 6.89818720 11.89901200 0.23209933 -0.75910958 1.35076754 +H 8.52636000 7.17631700 10.61092700 -0.40492350 -1.72028863 -0.65616405 +H 8.86352040 7.69690320 12.19054860 -0.00619730 -0.97204506 3.75119508 +H 12.74397820 7.87191580 9.43976800 0.08273043 0.76625051 -3.05682335 +H 13.06021000 8.37258900 11.01625720 0.57341163 1.97113399 1.39311085 +H 13.42693680 6.76506220 10.60654500 0.14545632 -0.01502169 -0.31318558 +H 7.90633300 9.33247980 10.15443000 0.23230225 -0.18260804 -0.71908452 +H 10.94965540 12.18155760 8.70806140 4.81981403 1.95624766 -2.63090211 +H 10.40150760 11.01309760 9.72015000 0.59051233 -1.32359960 0.96258901 +H 8.66232840 12.60287560 10.49694260 -0.55575585 -0.37433299 0.75445854 +H 9.39020460 13.77031240 9.59665580 -0.16694866 1.94444632 -0.95428147 +H 8.23085180 11.09921860 8.58183520 -0.91325013 -0.43173255 0.93687400 +H 8.82031660 12.24235080 7.48082100 0.50687904 -0.22527623 0.13873772 +H 10.67074940 12.32868360 11.88995760 0.30119168 -0.16914380 0.12084673 +H 11.43404580 13.48271320 10.93470280 6.61320951 2.03806457 -2.36099233 +H 10.17498500 13.94637440 11.88163040 -0.69470337 1.85215072 1.48172636 +H 9.98467620 9.73432560 7.73693060 4.64893677 -8.00734487 6.28348593 +O 8.03429440 9.02518540 11.05332280 -1.38073812 2.04868010 1.22242182 +O 9.63503900 10.34061100 7.27613180 -4.87649945 9.14990327 -5.58957171 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=3.0 energy=-141.05310733 stress="-0.0005683001163413308 1.7907775976454943e-05 -0.00021129993135897844 1.7907775976454943e-05 -0.0026239601710707976 -2.253647290270084e-05 -0.00021129993135897844 -2.253647290270084e-05 -0.002270159932919176" free_energy=-141.05310733 pbc="T T T" +C 10.20260480 9.70367680 11.96484400 2.62897603 -1.59849325 1.35399163 +C 11.41092560 8.72553660 11.65554320 0.93844260 4.56975526 7.84717708 +C 8.88684840 9.07475780 11.71748800 -0.14875028 2.81257131 5.42178254 +C 12.81380180 9.42705100 11.82857380 -3.68933778 -2.13787522 -2.43266874 +C 9.93389320 10.76771600 7.08688220 -0.19590496 -1.93163508 2.12042872 +C 9.70343820 10.66624460 8.60330560 -3.20356914 -0.86726017 -1.89770632 +C 11.26777080 10.26597960 6.76279680 0.35155999 -0.59040175 -0.10911409 +H 10.34848160 10.14109440 12.98166760 -0.42132938 -0.49095359 -0.18209197 +H 10.36107380 10.52377920 11.35825180 0.08358404 2.11986450 -1.83028565 +H 11.29197460 8.35267160 10.79770120 -0.72247263 -3.06319499 -7.17720350 +H 11.37515180 7.94901720 12.39798540 -0.11585454 -0.90412130 0.45534728 +H 8.89628600 8.51608480 10.91865100 -0.08856278 -3.27421160 -4.81139021 +H 8.66298140 8.46657120 12.59377080 -0.11795091 -0.68579086 0.14024138 +H 12.88071800 10.16042380 11.11083260 0.24203750 2.20300372 -1.85126161 +H 12.97377160 9.82478560 12.72654580 0.45286582 1.61479364 4.03787817 +H 13.54394440 8.74667800 11.60195660 2.23210338 -2.02114203 -0.45630936 +H 7.90185400 10.49146440 10.88425680 -0.05077021 0.71433447 -1.17970655 +H 9.19527160 10.20308120 6.56860180 -1.02219861 -0.67548636 -0.45254372 +H 9.83119540 11.73825480 6.79311400 -0.34544860 3.16144441 -0.89650247 +H 9.77323440 9.61958400 8.91124100 -0.09345861 -0.12367952 0.14491786 +H 10.39733340 11.21960800 9.12366080 1.83113979 1.55274100 1.44487690 +H 11.44109400 9.25058860 6.99618860 -0.16699227 -1.69519977 0.55570751 +H 11.54044540 10.32453620 5.75910000 0.17849407 0.30739050 -2.30719377 +H 12.04596540 10.75769480 7.24673880 1.55331287 1.38636150 1.31433766 +H 8.21037120 11.91834040 8.75124740 -1.06798301 9.02533189 -2.27164259 +O 7.87545980 10.04118320 11.72526420 -1.23333267 0.15648670 0.65035622 +O 8.32268520 11.09834960 8.95499100 2.19140029 -9.56463340 2.36857761 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=3.0 energy=-140.80377704 stress="-0.002829869286031714 -0.00029018902408390457 0.0009278364137268032 -0.00029018902408390457 -0.0015478329528749047 0.00043456939201393693 0.0009278364137268032 0.00043456939201393693 -0.0011092997344528473" free_energy=-140.80377704 pbc="T T T" +C 10.39009100 9.40642240 12.41160060 1.14828467 -2.66477850 -1.11567641 +C 11.57420360 8.55149500 11.86173880 0.25365443 3.19680743 1.08450290 +C 9.05587840 8.77810880 12.14636580 1.79470100 2.51364193 -0.28850653 +C 12.93899680 9.27935960 12.02149860 -0.94238656 -1.52805479 0.54896416 +C 9.27763060 11.44340580 7.88394340 6.61516689 -0.09486533 -0.17293677 +C 9.73718640 10.47187460 6.82740860 -3.29111005 1.36367838 -1.16866434 +C 10.18885600 11.26695640 9.17801260 -5.62503743 -1.80351848 -1.17772109 +H 10.51754980 9.57404060 13.43083520 0.26613394 0.14637809 2.30393058 +H 10.46800860 10.33920440 11.97939360 -0.10293178 2.47998683 -1.35064689 +H 11.40586720 8.31399740 10.85406280 -0.28841634 -0.37000165 -1.85616945 +H 11.59245180 7.67209180 12.39800400 0.15464648 -2.41429879 1.31218771 +H 8.96679800 8.58665220 11.13532020 -0.11775071 -0.70806709 -2.87726050 +H 8.95766540 7.90107960 12.63650060 -0.24718088 -3.29324012 1.84616952 +H 12.97414480 10.16363020 11.44463160 0.07814447 1.28210437 -0.83068925 +H 13.13488260 9.52634700 13.06277860 -0.04342785 0.17315021 0.40467715 +H 13.73710320 8.61582600 11.71519220 0.52020317 -0.26443921 -0.29680159 +H 8.03223940 10.44703060 12.16368100 0.20482982 0.00951786 -0.15692499 +H 9.44611620 12.42277840 7.50602600 0.03518107 1.29962299 -0.46611697 +H 8.32458100 11.32773340 8.05759600 -5.37653905 -0.71024787 1.36655429 +H 10.72098840 10.58092380 6.58091740 2.93341540 0.71089895 -0.92020556 +H 9.64729160 9.49740580 7.15784360 -0.41011714 -2.60028321 0.98810574 +H 11.15915520 11.40847620 9.03116980 4.36655190 0.64034933 -0.79257195 +H 9.78670740 11.91448800 9.89261880 -0.35875225 1.41561644 1.50320687 +H 9.96218640 10.26513120 9.56014440 0.41505344 -0.27732192 0.09972752 +H 8.18660560 10.45682880 5.72137220 -14.99515549 -2.66959473 2.96187445 +O 8.02839020 9.56420320 12.56461420 -2.67209291 1.44437888 1.29321932 +O 8.96813800 10.59322960 5.56994460 15.68493177 2.72258000 -2.24222793 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=3.0 energy=-141.10343232 stress="-0.0006749277863385985 -0.00041713407331227487 5.676386037551148e-05 -0.00041713407331227487 -0.0025510702171893784 0.0005058329396888426 5.676386037551148e-05 0.0005058329396888426 -0.0026909490277340587" free_energy=-141.10343232 pbc="T T T" +C 10.36687000 9.76151560 12.00222440 -1.00812364 -4.23691215 -4.42022722 +C 11.50592880 8.78999300 11.58189280 -0.06993661 3.67353073 3.63405579 +C 8.98465680 9.09899840 11.70622400 0.63615872 4.72999235 2.88088180 +C 12.81931700 9.48316800 11.61192120 -0.75843481 0.35577456 -1.61914616 +C 8.93574000 10.85019640 7.47068940 1.48205763 -0.64485865 -0.70210012 +C 10.22922880 10.40314640 8.11269420 -1.41207344 -0.67472003 0.34967108 +C 7.73097100 10.11348800 7.89782380 1.07690016 0.94783276 0.98755145 +H 10.44678700 10.06368500 12.93788700 0.28910616 1.19707481 4.73838115 +H 10.42217880 10.59334800 11.39773700 0.26946838 2.35097776 -1.62975662 +H 11.34224160 8.39962140 10.69050240 -0.96392600 -1.86644258 -4.47016617 +H 11.52997520 8.02408400 12.27916740 -0.04111627 -2.01973956 1.57088147 +H 8.90587260 8.76265940 10.75230040 -0.31391675 -0.94646400 -3.30747057 +H 8.87721920 8.32686800 12.37460180 -0.66572009 -2.15702705 1.69348744 +H 12.90300400 10.26287480 10.88428820 -0.24589957 0.85811142 -0.91301354 +H 13.08204720 9.93414560 12.49214600 0.29334648 1.21967562 2.88989881 +H 13.62211480 8.87192720 11.39743880 1.93885189 -1.93009384 -0.61832566 +H 8.02098960 10.78804040 11.60954340 1.53998880 8.85985292 -5.65989965 +H 8.88180260 11.87074020 7.65719480 -0.44334503 2.38656442 0.51730297 +H 9.10408300 10.79101760 6.40262440 -0.12082643 -0.20157960 -0.86856658 +H 10.16391480 10.44668780 9.17205060 -0.48733548 0.09915609 1.52016046 +H 10.42525840 9.38546580 7.91220540 -0.01506758 -2.02639532 -0.51556615 +H 7.59006540 10.22333300 8.94829600 -0.34544746 0.20281523 1.26614971 +H 6.88050520 10.43706400 7.40881340 -2.07863967 0.76544494 -1.13656700 +H 7.85424000 9.10682740 7.73381220 0.18419634 -2.84611176 -0.55492201 +H 11.58417420 11.12897800 6.89912560 -0.22184757 -0.09132680 0.35218494 +O 7.91120100 10.07925600 12.05053640 -0.90793972 -10.06925417 5.21793987 +O 11.34950140 11.12007840 7.85228840 2.38952156 2.06412188 -1.20281949 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=3.0 energy=-141.26974012 stress="-0.0007339434708595644 0.000519144861560072 -0.0003879744167591339 0.000519144861560072 -0.0017684295933523585 0.00031330743033146624 -0.0003879744167591339 0.00031330743033146624 -0.0025879024860128584" free_energy=-141.26974012 pbc="T T T" +C 10.41186300 9.75500520 11.87302180 0.19588672 -6.14169820 3.12932641 +C 11.57555580 8.73403720 11.62536320 0.34790015 4.95434837 -0.68173077 +C 9.05718880 9.00361940 11.92351560 1.87329719 2.19271616 0.36536896 +C 12.94484280 9.44460960 11.53298020 -4.58191947 1.02464140 1.35205520 +C 9.11566920 11.20948480 8.31118880 -1.27757343 -4.08775894 -1.85055803 +C 10.02298820 10.34319500 7.37450200 1.90787781 0.99016194 6.93962997 +C 7.76683500 10.43207720 8.52367340 1.49479535 3.19468434 -2.88691238 +H 10.56375500 10.15811480 12.82987600 0.22712913 1.01157342 1.66374938 +H 10.40457360 10.47095020 11.21040920 -0.04723676 3.97357873 -3.93892381 +H 11.38847940 8.29770440 10.72384040 -0.54520673 -1.57627451 -2.92610875 +H 11.59940160 8.00844320 12.31895960 -0.03762207 -2.70782215 2.90602415 +H 8.92304520 8.51485260 11.03159600 -0.33760572 -1.65205584 -2.74487167 +H 9.01551520 8.28635120 12.68952760 0.22794438 -1.20107236 1.40219912 +H 12.94237720 10.16982000 10.79558920 -0.13765504 1.69626968 -1.88758800 +H 13.14036220 9.94144900 12.43322200 0.44642349 0.89239947 1.77725648 +H 13.67285000 8.82234580 11.34936580 4.15947694 -3.67474376 -1.01997609 +H 7.91047700 10.51221740 11.44902720 0.07191632 0.02310307 -0.16302017 +H 9.56343920 11.31747080 9.22964680 1.50629072 0.29733946 2.33095412 +H 8.99105640 12.14744060 7.88637040 -0.60388407 2.12250753 -0.96646874 +H 10.19990100 9.37713300 7.87760780 -0.50749918 -0.21896623 -0.22622297 +H 9.65034700 10.21772640 6.48420260 -2.27040036 -0.67869540 -5.33955391 +H 7.86498640 9.52081000 8.94923240 0.53669990 -3.14402933 1.46101871 +H 7.14821700 11.04448460 9.07534600 -1.73350196 1.32961344 1.70479314 +H 7.26811240 10.35936540 7.56348360 -0.25163568 -0.38675855 -0.50590984 +H 11.33190540 11.73251100 7.00019580 0.04047830 1.28812874 -0.59771921 +O 8.00393640 9.86039000 12.16035280 -1.86628104 1.19241646 0.72566507 +O 11.33168760 10.86513580 7.38065940 1.16190512 -0.71360695 -0.02247639 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=3.0 energy=-140.05560463 stress="-0.0018887640917447598 -0.0003862192981514264 -0.001245784680719765 -0.0003862192981514264 -0.0019819163060901908 0.0006117491587853783 -0.001245784680719765 0.0006117491587853783 -0.0023106844226396545" free_energy=-140.05560463 pbc="T T T" +C 10.51013740 9.78547520 11.67944860 -1.54689134 -1.47953369 -0.09767450 +C 11.58077200 8.69009880 11.62810580 -0.84603806 5.29248946 -6.44403121 +C 9.01902880 9.28537540 11.63878780 3.21206501 -1.70721953 0.03042434 +C 12.90622500 9.29916920 11.62128980 2.16701211 1.25566575 1.49381085 +C 9.60147220 9.83833280 7.89745120 0.04523699 4.51119351 -7.80321843 +C 9.29901460 11.26704800 8.13171080 -1.01599191 1.97694046 1.25193357 +C 10.72638620 9.75183820 6.78941720 -2.14403180 -0.95960236 4.97497379 +H 10.60371140 10.35105800 12.55830300 0.30990025 1.03182456 1.69478552 +H 10.60395840 10.48185720 10.88408040 0.45135875 0.83944082 -1.22734587 +H 11.46029180 8.18455280 10.66127420 -0.16693219 -0.44349169 -0.11955020 +H 11.47766440 8.06301100 12.32374780 -0.92250665 -5.23767672 5.81820468 +H 8.97723780 8.60029160 10.79861140 -0.32438432 -0.44736953 -1.00223736 +H 8.91029800 8.62258600 12.47527340 -0.40824158 -0.44491546 1.06476991 +H 13.15125000 10.01631760 10.85702000 -0.48130835 0.60942647 -0.84391693 +H 13.16802480 9.84160420 12.56482800 -0.41758644 -0.16728483 -0.18140176 +H 13.71310760 8.60771140 11.53371360 0.80224088 -1.20478702 -0.08003251 +H 8.15325860 10.72675580 10.84892740 -0.07581366 1.28837542 -1.77638447 +H 9.82541160 9.38664160 8.68946060 2.05614688 -3.89519172 6.72603165 +H 8.74472360 9.44176020 7.46014260 -1.88759724 -1.26906091 -0.72071617 +H 10.13092300 11.80204760 8.62700640 -0.12127996 -0.18639128 0.15762142 +H 9.08104720 11.90035820 7.24687660 0.08889711 -0.58508458 -0.22064689 +H 11.58075100 10.15265240 7.16082360 2.93913162 1.51449550 1.20346112 +H 10.92218480 8.77063300 6.63084180 0.66254101 -3.41970833 -0.67245774 +H 10.50946000 10.17338560 5.93389560 -1.55661182 2.46430519 -4.52845607 +H 7.46608280 11.20847420 8.70109520 -15.40927191 -5.90397678 -8.07520777 +O 8.06891200 10.23025340 11.64623600 -1.76796251 0.85233107 1.61795506 +O 8.13410580 11.46184300 9.04088600 16.35791915 5.71480623 7.75930599 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=3.0 energy=-140.82875181 stress="-0.00044065925119258863 0.00014608718974012383 5.8759501778894014e-05 0.00014608718974012383 -0.0027834089463702654 0.000277409009861892 5.8759501778894014e-05 0.000277409009861892 -0.002839270577877103" free_energy=-140.82875181 pbc="T T T" +C 10.26086540 9.78124120 11.91453680 0.45972049 -3.02639015 -6.57317637 +C 11.55642280 8.90969100 11.59487900 -1.97087920 1.12596907 0.15936392 +C 8.91966680 9.00791560 11.64244180 1.86095148 2.39449037 0.79101773 +C 12.88334800 9.55745540 11.75282980 -4.02851738 3.46169808 1.30858034 +C 10.56093580 10.73193160 8.05219380 -3.96269704 2.74845228 -5.87016882 +C 9.00769380 10.49028340 7.89934780 3.79370026 7.12133012 -0.36167117 +C 10.93802360 12.15405640 7.93031980 0.17000412 0.59796836 -0.40884864 +H 10.28878140 10.15184000 12.81114280 0.10320195 2.18820082 5.45888554 +H 10.28175720 10.57547540 11.17366000 -0.04345206 0.78790854 -0.13168347 +H 11.45068200 8.47640880 10.63233700 -0.21494039 -0.31240786 -1.55100569 +H 11.45884740 8.08786660 12.21703420 0.06957847 -2.10864355 1.73199959 +H 8.92155260 8.56830740 10.70190220 0.11825494 -0.75737032 -2.36151783 +H 8.88863300 8.22994060 12.31191020 -0.37551405 -2.13877436 2.05623987 +H 12.89059720 10.41390980 11.11266880 0.43642387 0.82247052 -0.95554530 +H 12.89718540 10.01757540 12.73590840 0.45811014 -0.00548948 0.69642488 +H 13.66222300 8.97736320 11.60035240 3.94671447 -2.99482214 -0.75741816 +H 7.65005420 10.31358120 11.08208160 -0.46750641 1.54410649 -2.22398726 +H 10.84108160 10.34800780 8.86670980 2.37259446 -3.15372343 6.77691076 +H 10.99959900 10.22221980 7.24938780 1.00891034 -1.27267276 -1.43615799 +H 8.55617680 11.13866480 8.61558600 -0.67090446 0.78317857 1.22765746 +H 8.70203500 10.95009720 6.98373380 -0.28475670 0.54344533 -1.59704888 +H 10.52078200 12.76854360 8.67197960 -0.98623369 0.91686748 1.57838060 +H 11.97889880 12.33643720 8.03011580 1.52331400 -0.10405764 0.11651682 +H 10.67839380 12.66510800 7.01943300 -0.42871355 -0.07374382 -1.00051619 +H 8.93286940 8.73531960 7.44087460 1.04452709 -2.25172039 -2.16039917 +O 7.78760200 9.80784560 11.84438840 -0.35811274 -0.97277766 2.31571958 +O 8.60421700 9.31457740 8.07174840 -3.57377841 -5.86349245 3.17144782 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=3.0 energy=-141.25056472 stress="-0.0004522497211563356 0.0006768902728455043 -0.00010431804947730768 0.0006768902728455043 -0.0016071392982343537 -5.996998005876782e-05 -0.00010431804947730768 -5.996998005876782e-05 -0.002552411517500531" free_energy=-141.25056472 pbc="T T T" +C 10.29641720 9.72578080 11.92397980 1.22603630 -0.44599159 -2.52931737 +C 11.50314920 8.78120200 11.56919720 1.06060019 4.48425388 9.21271792 +C 8.94865580 9.11184920 11.68801720 0.71095337 -1.07283019 -0.32416595 +C 12.88916000 9.50790000 11.70135860 -2.50895184 -0.72853759 0.57309668 +C 10.03096940 11.02651900 8.52463040 4.70097336 -1.93813226 -4.95880206 +C 9.32792500 10.37627220 7.37911180 -0.86146831 -0.37606106 -1.12934047 +C 11.25521020 11.87151740 8.06496940 -4.35409348 0.40487423 -0.86260595 +H 10.35814060 10.08585680 12.88638280 0.31076476 0.69244020 2.70608028 +H 10.41119560 10.63123080 11.31163320 -0.15443590 0.14074439 -0.30769497 +H 11.39395800 8.40572300 10.72760720 -1.00472788 -3.61159727 -8.17585028 +H 11.49925720 8.00009880 12.33403500 -0.05437702 -0.51317372 -0.00880499 +H 8.99255040 8.61262440 10.70828840 -0.23391182 -0.15872889 -0.41116422 +H 8.79653860 8.29947160 12.40731960 -0.23536671 -0.08201159 0.24229849 +H 12.89586620 10.29100580 11.01623760 0.25023224 1.68676602 -1.58534908 +H 13.03655020 9.95714800 12.66533040 -0.01287540 0.15064414 0.90271910 +H 13.67938420 8.85467100 11.50028220 1.49889033 -1.23407776 -0.38323005 +H 7.86948160 10.51382360 11.06044780 -0.11793128 3.52198821 -4.74917414 +H 9.41198780 11.54849740 9.02981780 -4.46164020 3.85880151 3.73493483 +H 10.40902720 10.25240440 9.09070800 0.88229916 -1.90041469 1.82785028 +H 8.91134420 11.10949720 6.68312560 0.00140258 0.37635660 -0.13523412 +H 9.96856140 9.72636580 6.75051080 0.30232890 0.08855611 0.23892544 +H 10.91153880 12.67168900 7.39814900 -0.02008571 0.23354111 -0.02385288 +H 11.72621100 12.28651980 8.85885860 1.57067185 1.49943894 2.77404827 +H 11.92509680 11.32782020 7.53788380 2.29534277 -2.11785801 -1.81514814 +H 8.43613840 8.91046240 8.23321000 1.71775776 -4.78652973 3.06623892 +O 7.87508420 9.99162200 11.77574740 -0.73212630 -2.83007845 4.87593391 +O 8.16943620 9.62068160 7.77595600 -1.77626174 4.65761749 -2.75510944 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=3.0 energy=-141.34924013 stress="-0.0012981575894931447 -0.00043843451519674055 -0.00013565589909274504 -0.00043843451519674055 -0.0008920216045134791 -0.00047803770823816533 -0.00013565589909274504 -0.00047803770823816533 -0.0022925616079492853" free_energy=-141.34924013 pbc="T T T" +C 10.31736780 9.69623640 11.82779340 1.56804034 -0.51452132 0.78071428 +C 11.51524620 8.69156500 11.61402600 0.18764145 6.44458594 8.41143672 +C 8.98475780 9.05213320 11.74417960 -0.44715882 1.26686790 0.97678194 +C 12.83364520 9.41526300 11.63525960 -0.19069213 0.77819438 -0.50586884 +C 9.44914880 11.28564640 8.25738220 -0.95519987 3.23231601 0.86474860 +C 9.92843660 10.15585720 7.48214720 0.39242960 -1.37389570 2.80491254 +C 9.19668000 12.59217380 7.38834440 -3.48519685 -4.13878225 2.02792578 +H 10.42666900 10.26212200 12.77758220 0.08467153 -0.37013956 -0.06724106 +H 10.41276700 10.44748100 11.08299780 -0.04294345 1.00875542 -1.18140888 +H 11.40372220 8.17095520 10.86055900 -1.17725928 -5.27433957 -7.72833171 +H 11.52037580 8.07397460 12.49404140 -0.14541305 -0.94636203 0.55124466 +H 8.93501080 8.49866820 10.86591160 -0.23799827 -1.34750855 -2.07266375 +H 8.85772180 8.35698300 12.56770940 -0.39003377 -0.14836146 0.50133096 +H 12.93657840 10.11320500 10.81597080 -0.09167627 0.49465204 -0.70072701 +H 13.07123360 10.00527100 12.50783020 -0.37964723 0.24293301 0.81527364 +H 13.65116860 8.76125120 11.53210300 1.31491769 -1.30592286 -0.21022306 +H 7.91148320 10.51553940 11.05009800 0.21607241 3.49453541 -5.38031705 +H 8.52353480 11.07442120 8.82460400 -0.01529897 -0.27544648 -0.29724225 +H 10.15037260 11.60199500 9.03344940 0.49717049 -0.16242749 0.24738369 +H 9.22861520 9.91327520 6.78145180 -2.08866746 -1.02330754 -2.24955509 +H 10.81807600 10.38346720 6.99728860 2.15909877 0.43769200 -1.12512360 +H 8.38252540 12.38091940 6.70782120 -0.38302034 -0.11707883 -0.62520787 +H 8.86166420 13.37768940 7.96998600 -0.57865117 1.83965716 1.58054415 +H 9.99444540 12.84340520 6.88180180 4.43422268 1.42319581 -2.78683840 +H 10.73898300 9.10824680 8.90373500 4.25205894 0.97971559 3.67960934 +O 7.91428980 10.01300840 11.77192720 -0.25846233 -3.85223605 5.83610044 +O 10.08172500 8.97207820 8.32268640 -4.23900461 -0.79277099 -4.14725820 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=3.0 energy=-141.08314095 stress="-0.001571611080395563 8.970018544412404e-05 -0.00019364730827558962 8.970018544412404e-05 -0.0007716272063579971 0.0003908679679068752 -0.00019364730827558962 0.0003908679679068752 -0.0021676122313318428" free_energy=-141.08314095 pbc="T T T" +C 10.32627880 9.79139020 11.84888300 -0.38946445 -2.62914929 0.76226385 +C 11.48776420 8.75744420 11.66887140 0.06029090 7.08455887 -4.16527871 +C 8.92049220 9.12088140 11.78124280 1.89482064 0.95159919 1.01976979 +C 12.83817940 9.50363500 11.61017560 -0.87401815 -1.83775654 -0.75961731 +C 9.62401840 11.42298160 7.50677700 -1.79115192 -2.91456867 -1.00871361 +C 9.67829320 10.02143380 8.23683660 1.18464552 0.43181149 -4.66085599 +C 9.88783940 12.53453920 8.42736100 2.03312598 0.63107217 -2.92544854 +H 10.43087360 10.22139480 12.81618040 0.07085254 0.76967479 1.16518563 +H 10.36842740 10.56660500 11.13365940 0.26322874 1.10083202 -1.18894047 +H 11.35034000 8.33003580 10.72755860 -0.33227826 -1.19152312 -1.90159702 +H 11.48880200 8.07380360 12.33095220 -0.09251772 -4.99056033 5.12231042 +H 8.89483840 8.56412700 10.89912780 -0.30738769 -1.15046395 -2.10970748 +H 8.84007900 8.38569660 12.57185480 -0.28859273 -0.15877290 0.67433285 +H 12.88356900 10.25131020 10.85851060 -0.20526477 0.86631184 -1.09143164 +H 13.03014900 9.97287200 12.50733480 0.52092138 1.21987043 2.39968407 +H 13.65413820 8.82210400 11.42485260 0.54378405 -0.52104277 -0.13412758 +H 7.96883080 10.66508940 11.24516660 0.55351856 3.81104486 -3.82659323 +H 10.25937640 11.34622560 6.61063320 0.35046345 0.23775913 0.24718414 +H 8.59336240 11.45789240 7.05992100 0.31792830 0.28874519 0.29568553 +H 10.67884900 9.90005860 8.54632600 1.44222569 -0.42813519 0.72710972 +H 9.04790060 10.00474300 9.03051860 -2.26628693 -0.18749948 2.67507312 +H 10.90492300 12.48023660 8.73236120 1.24067217 -0.00674329 0.75850631 +H 9.81763980 13.45868860 7.87438920 -0.21231029 0.80074767 -0.12965959 +H 9.27401080 12.55488820 9.22156800 -2.37683131 0.12435303 3.11587770 +H 8.66853240 8.91692640 7.04175700 -12.58619689 0.55066911 -4.47005063 +O 7.87403340 10.04104460 11.87338860 -1.41478206 -3.31974159 4.04881847 +O 9.44166760 8.88545760 7.31919780 12.66060526 0.46690732 5.36022022 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=3.0 energy=-157.77717352 stress="-0.001479465371811772 0.0006886461115935415 5.435136730213858e-05 0.0006886461115935415 -0.002382749348878778 0.00024042276300827671 5.435136730213858e-05 0.00024042276300827671 -0.0020038632372484065" free_energy=-157.77717352 pbc="T T T" +C 10.72302680 9.30166320 11.80876380 0.15841035 -3.75406995 3.60949016 +C 11.96418360 8.43915860 11.75583560 1.42849994 2.46861581 0.18345357 +C 9.42892800 8.44157000 11.84951820 1.31042209 1.78930200 2.20349617 +C 13.31806640 9.22437840 11.63356880 -4.53717406 1.13013725 -0.42724353 +C 9.73351560 10.72680440 8.04960080 -4.99005422 -0.29615045 -2.28712211 +C 8.92444760 12.05844220 8.21832900 -1.25857296 -6.01992751 4.78231414 +C 9.71491100 10.32488420 6.55393600 -0.02494563 -0.39805347 3.82836437 +C 9.02970680 12.54368680 9.62585760 1.71354957 0.35326680 0.49464266 +H 10.76586020 9.93070600 12.68052660 -0.13815147 0.56131501 0.70664049 +H 10.67995020 9.88174160 11.01572060 -0.24526930 3.04185868 -4.18795936 +H 11.92099200 7.80879960 10.94798120 -0.31033749 -1.81152049 -2.49296735 +H 12.04327560 7.80114780 12.57481380 -0.02461469 -1.24619516 1.97561135 +H 9.49940920 7.64703620 11.18853260 0.27539898 -2.09166033 -1.70982444 +H 9.27515100 8.04068580 12.86476080 0.21223783 -0.21739154 -0.01221145 +H 13.21027020 9.92572360 10.81760620 0.22853337 0.29994909 -0.70997884 +H 13.40285780 9.82201480 12.48339780 0.42781690 1.20213021 1.84657674 +H 14.13394820 8.65031440 11.53313700 3.09232928 -2.37143694 -0.51381058 +H 8.35481640 9.53788860 10.74739260 0.15228173 1.22884265 -3.47265993 +H 10.67226580 10.85969120 8.36838300 3.99086560 0.46456534 1.49503531 +H 9.22299280 12.70557820 7.57548420 2.07678895 4.42749178 -4.39613126 +H 7.88880760 11.80218160 8.05065900 -0.69340368 -0.13978836 -0.48263400 +H 8.75500920 10.17702140 6.23339320 -2.88988397 -0.24136270 -0.84208815 +H 10.16622940 11.02297400 5.99094480 1.78894292 2.77542874 -2.20839703 +H 10.20862820 9.42673580 6.43583380 1.41710362 -2.29079074 -0.39319406 +H 10.06211240 12.83648340 9.90206540 0.04919583 -0.14571137 -0.18321896 +H 8.71460500 11.89236400 10.41511080 -0.36869267 -1.03831209 0.33042157 +H 8.47978680 13.41909200 9.78298320 -1.18985513 1.78310766 0.13918358 +H 9.49391680 8.93076680 8.68979680 4.29332390 -7.59099506 -1.52683565 +O 8.32629820 9.22122760 11.60646820 -2.01655426 -0.20261580 3.00958424 +O 9.07633060 9.66460220 8.83648880 -3.92819134 8.32997091 1.24146235 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=3.0 energy=-157.7122873 stress="-0.00025466320922612733 -0.0002742433538822988 -9.629254852250058e-05 -0.0002742433538822988 -0.001700961913074996 0.00041321386256992624 -9.629254852250058e-05 0.00041321386256992624 -0.0037007054859154267" free_energy=-157.7122873 pbc="T T T" +C 10.92096020 9.70385000 11.83789080 1.97150101 -1.90322196 1.18810051 +C 11.94982880 8.50596100 11.70482180 0.65994242 5.70591323 -4.61065313 +C 9.50986620 9.29647200 11.86832760 -0.19529106 2.43125761 -1.90122321 +C 13.43379420 9.05391840 11.64990140 -3.34531502 -1.95993659 -5.19045210 +C 9.30410880 11.11431880 8.06437980 0.33026175 -2.94518715 -5.45486418 +C 8.78892000 9.63403680 8.09416120 1.52705027 0.87779754 -0.01521755 +C 10.71318600 11.19935960 7.38559120 -3.49235215 -0.03170468 -0.18515644 +C 7.41480220 9.47309980 8.67397980 1.45620870 -1.50386088 -2.20251751 +H 11.20486420 10.24939960 12.71706000 0.00264764 0.48918873 1.06531478 +H 11.10781160 10.37631820 11.06883880 0.29280448 1.33093643 -2.00572155 +H 11.69203740 8.00692920 10.76538540 0.22279005 -0.29566273 -0.20726432 +H 11.85302240 7.88325860 12.43355900 -0.69205134 -4.12801055 4.84717761 +H 9.32934600 8.65070580 11.04518820 -0.44912242 -0.91922026 -1.34630520 +H 9.31179720 8.74843180 12.70091280 -0.97115423 -1.48403188 2.89124091 +H 13.54846680 9.69694420 10.73868780 -0.13221461 -0.02099215 0.65513700 +H 13.72614860 9.52081220 12.46232760 1.42708934 2.44390128 4.26433381 +H 14.03961320 8.21826340 11.42614620 1.20066875 -1.19214651 0.01475312 +H 8.76192480 10.86314600 11.10087300 1.92059428 5.50350537 -9.52634463 +H 8.58638260 11.65985460 7.43047540 -0.22653048 0.29186380 -0.38143180 +H 8.89320680 9.23822920 7.07849540 -0.30688419 -0.02306802 -0.25901825 +H 9.55151360 9.07968640 8.66277500 -0.00712886 -0.15895816 0.26765343 +H 11.39463440 10.64180280 7.89387800 2.18811893 -1.81777874 1.67224900 +H 10.66022340 10.89738380 6.37699820 -0.08739726 -0.68250803 -1.52904329 +H 10.99807260 12.19059280 7.35957720 0.88750272 2.57763549 0.10023102 +H 6.74871880 10.00154720 8.08064160 -1.70138328 1.41803634 -1.13839815 +H 7.35606260 9.75626340 9.64735740 -0.25026775 0.89660612 3.12087286 +H 7.13309080 8.44732900 8.55839820 -0.37845763 -1.06376058 0.22121215 +H 9.63015740 12.43914320 9.33631600 0.94817888 2.73885422 0.20904643 +O 8.62642380 10.43814760 11.81122380 -1.92642230 -6.05043865 9.93435878 +O 9.32559260 11.57075740 9.27411080 -0.87338663 -0.52500863 5.50192992 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=3.0 energy=-157.77954175 stress="-0.0005197656545407506 5.2917118437083615e-05 -0.0004405013160456673 5.2917118437083615e-05 -0.0012286459834978014 -0.0005666711136670208 -0.0004405013160456673 -0.0005666711136670208 -0.003213604682003858" free_energy=-157.77954175 pbc="T T T" +C 10.71023960 9.53823700 12.11291260 0.42976238 -1.72041212 -0.86875005 +C 11.84331900 8.58704400 11.82545980 1.50254674 0.89884970 -0.03754964 +C 9.41510300 8.83004840 12.37342880 0.44324294 3.55860771 2.79490042 +C 13.25728840 9.26983440 11.65564760 -2.45329358 -4.09343173 -2.42261671 +C 9.39558900 10.17829000 7.92500080 -0.13236702 2.18049184 0.81136190 +C 8.55505100 11.51505300 7.91198360 0.28990931 -2.82236304 -1.18637523 +C 8.73472240 9.02831200 8.65140160 5.65400116 1.75622730 2.41141834 +C 8.99050580 12.53904100 6.90502320 0.00742567 3.15699218 9.60295354 +H 11.01235840 10.16395700 12.88440120 0.23424479 1.29535222 2.06997849 +H 10.63055800 10.16716040 11.27758220 -0.38770552 1.22037811 -1.71829424 +H 11.61778280 7.99389380 10.96765120 -0.16898037 -0.52753631 -1.20004177 +H 11.94114940 7.87224260 12.60015360 0.03460641 -1.00662143 1.34531397 +H 9.17412100 8.16185720 11.65444680 -0.98554676 -2.34594480 -2.68448553 +H 9.50389040 8.35226680 13.32022980 0.04326753 -1.00610001 0.97087536 +H 13.18821080 9.89740180 10.83832400 -0.03266696 1.88189352 -1.86763753 +H 13.53185180 9.75504460 12.47459040 1.32742245 2.25036768 3.79228688 +H 13.99195960 8.51188780 11.36880740 0.21841970 -0.18355222 0.23498313 +H 8.30306760 10.35525300 11.90456060 -0.24097161 1.83240952 -2.33713313 +H 9.50595140 9.93238700 6.92177440 0.37471043 -0.80161447 -2.41427311 +H 7.53318680 11.18447580 7.75468540 -0.66088110 -0.05977997 -0.33042138 +H 8.56655600 11.81791940 8.90372740 0.17317646 1.25385863 2.20619980 +H 8.62124020 9.34135580 9.67542560 -0.57089620 0.12701369 0.81411645 +H 7.89961660 8.71680860 8.24828400 -4.52661558 -1.63693382 -2.21376999 +H 9.48683020 8.22573760 8.72243980 -0.22338515 -0.32246544 -0.19561170 +H 8.92657200 12.26516200 6.03099600 -0.63773122 -2.92378152 -9.26377673 +H 9.97494460 12.84182820 7.18008180 1.25683976 0.26726032 -0.10689432 +H 8.38547180 13.43144820 7.09150180 -0.23878043 0.26222059 -0.32897910 +H 11.28603080 9.87922060 8.30882880 3.45237400 -4.26173693 -0.68642010 +O 8.36115160 9.79628340 12.63705460 0.03553832 -2.04639934 1.94030080 +O 10.72628200 10.56324880 8.41614000 -4.21766657 3.81675015 0.86834120 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=3.0 energy=-158.68960433 stress="-0.0011662071620212723 -9.526521484490757e-05 8.99025414114943e-05 -9.526521484490757e-05 -0.001332686760173701 -0.00018425154016577698 8.99025414114943e-05 -0.00018425154016577698 -0.0022138865303307762" free_energy=-158.68960433 pbc="T T T" +C 10.84680940 9.46584120 11.93638240 -3.36441049 -0.23656822 0.46551244 +C 11.92268000 8.51409860 11.79196460 2.04690186 1.95123294 -0.28920629 +C 9.41583120 8.84273180 12.10030060 0.87633218 2.95209555 0.78384894 +C 13.28777200 9.22183680 11.68287540 -1.20499373 -0.25071541 -0.45027270 +C 8.90839700 11.19358740 8.37887540 4.47945421 0.91344892 -5.10685944 +C 9.17532760 9.94961820 7.53341920 1.87786899 -0.14015812 2.14477653 +C 8.42492580 12.31660000 7.51123520 -0.09910629 -1.34845359 -0.82308974 +C 9.62004800 8.73569660 8.38009860 -0.37505627 0.97755399 -2.52052116 +H 10.94787100 10.13885860 12.73194020 0.54610218 1.09497274 1.79169430 +H 10.75043020 10.10362200 11.11753600 0.07835543 1.22777726 -2.09152354 +H 11.74797020 7.92116560 10.96085820 -0.21972876 -1.47650606 -2.06001491 +H 11.94556320 7.89981720 12.60919480 0.13818906 -2.04407701 2.46229440 +H 9.31817740 8.09118300 11.41743020 -0.47225208 -2.42757487 -2.22141420 +H 9.32067820 8.42884600 13.07274980 -0.27073163 -0.48087748 1.25496109 +H 13.29190060 9.88806880 10.83246100 -0.00874824 0.49182196 -0.52428283 +H 13.51432500 9.79730980 12.55622220 0.11915520 0.52197621 0.86616450 +H 14.06556260 8.51984980 11.53188800 1.12762605 -0.97350179 -0.14516356 +H 8.39667000 10.21042880 11.14466620 0.35589180 1.35919506 -2.81843926 +H 8.25839960 11.00278980 9.07453780 -4.02767647 -1.25551305 4.42331651 +H 8.31747900 9.71282820 7.03993960 -2.89176995 -0.78597740 -1.59514763 +H 9.91034860 10.15789460 6.76464700 0.50482898 0.32616387 -0.22315054 +H 9.06191320 12.55135640 6.68256680 0.84761579 -0.12639074 -0.67769555 +H 7.46263120 12.11061880 7.09918760 -1.13982248 -0.39009476 -0.45894239 +H 8.31173960 13.19248300 8.03386800 -0.29231872 2.47826942 1.71311279 +H 8.91493080 8.48665080 9.09585560 -1.72527034 -0.58153683 1.64432777 +H 10.51501260 8.95125060 8.84607000 2.20016030 0.54663386 1.26209338 +H 9.79551160 7.87939640 7.75558880 0.01297725 -0.72307947 -0.53765549 +H 10.13084640 12.41005660 9.31967800 -0.08312035 0.97653236 0.47241933 +O 8.32273860 9.79679960 11.96323840 0.27949644 -1.71029499 2.98931694 +O 10.17755160 11.54121720 8.93186980 0.68405008 -0.86635436 0.26954032 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=3.0 energy=-158.00705683 stress="-0.001883454196512515 0.000148516603544737 0.00029752011969940237 0.000148516603544737 -0.001468072389438277 0.00037700048930835084 0.00029752011969940237 0.00037700048930835084 -0.001961744285365121" free_energy=-158.00705683 pbc="T T T" +C 10.81796340 9.49776140 12.09809280 2.21143809 -0.58435445 0.58862207 +C 12.05844680 8.55691460 11.83941540 -4.78975231 -1.96389578 2.11227149 +C 9.48132680 8.84703620 12.27696960 1.41505523 0.50954864 -3.17257833 +C 13.31861500 9.15677320 11.66490960 1.01551947 2.39281159 1.33029162 +C 9.13926080 10.54735660 8.46027200 -1.48679277 0.18904595 1.27571794 +C 10.06775360 10.84889900 7.28223080 -1.05665465 -2.03095901 2.00500324 +C 8.65895220 9.09134560 8.65262560 0.88012315 2.30770193 -3.54202116 +C 10.51188640 12.24372880 7.19203020 2.60532467 -3.78183227 -0.06852236 +H 11.07034480 10.10120340 12.96442180 -0.07552967 0.37977065 0.60788871 +H 10.81968260 10.18222980 11.28092740 -0.35539403 0.86383969 -1.11841170 +H 11.74066420 7.95859800 11.01814200 -0.06571838 -0.76532633 -1.36912915 +H 12.02100540 7.79928340 12.67493260 0.36253643 0.46515844 -0.25708645 +H 9.30643920 8.18128140 11.42177500 0.02536097 -0.54302276 -0.25154096 +H 9.43647200 8.30131740 13.13115740 -0.03407610 -1.97188217 2.85566775 +H 13.33223980 9.83211140 10.86726080 -0.06459210 1.48593997 -1.62170219 +H 13.62647400 9.72235000 12.54452340 0.16956456 0.25149549 0.37383003 +H 14.06453440 8.49046180 11.46341760 2.28552480 -2.20347782 -0.49626904 +H 8.53998620 10.43274680 11.72052540 0.39805643 1.98262242 -2.05800761 +H 9.66017660 10.82737980 9.38991700 0.25952413 0.17846746 0.21342459 +H 10.84140680 10.06986180 7.38040360 0.53001670 0.38629623 0.00036701 +H 9.51719020 10.51680080 6.45996560 -1.07787887 -0.35050497 -2.07433287 +H 8.14458020 8.77703900 7.74796520 -0.30822640 -0.20031220 -0.34112279 +H 9.47859920 8.48350420 8.77713000 2.23685699 -1.76615857 0.34758111 +H 8.04888820 8.97177100 9.44888600 -2.21347805 -0.17324578 2.85285693 +H 11.11745400 12.43654880 7.99393220 1.54450002 0.95947739 2.56763727 +H 9.78564600 12.87980460 7.10984840 -4.42443211 3.85406963 -0.44500414 +H 11.15307500 12.28822320 6.38326340 1.43741897 0.54059978 -2.22696311 +H 7.32762800 11.18916080 8.97503680 -4.57844748 -2.01468354 4.74455405 +O 8.47661760 9.76480660 12.35340840 -2.47885230 -0.28844264 2.47362656 +O 7.93759900 11.40695040 8.38766480 5.63300459 1.89125302 -5.30664850 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=3.0 energy=-157.61484648 stress="-0.001778677558393692 0.0004111049315343998 -0.0006967374667111358 0.0004111049315343998 -0.002906162915843242 0.0006634401951697734 -0.0006967374667111358 0.0006634401951697734 -0.0015284275642327488" free_energy=-157.61484648 pbc="T T T" +C 10.83471260 9.37528560 12.24873640 -0.98216610 -3.23762112 -3.91304494 +C 11.99911040 8.45607620 11.78962200 -0.55643484 2.87128897 -0.23093932 +C 9.52221400 8.58168780 12.42264800 0.44222109 1.87444958 -1.20977751 +C 13.30164260 9.22507020 11.63031060 -1.07848188 -1.61817016 0.78828396 +C 8.92001840 10.53982500 8.22054100 2.97265244 2.81294287 4.57758421 +C 9.13684580 11.81193960 7.52456520 1.15836594 -0.40236813 -2.90644370 +C 8.29492240 10.73539900 9.63587920 2.16729857 4.73953104 -4.33474944 +C 9.59301560 11.63253100 6.01496420 -6.76615012 3.48114647 3.23392660 +H 11.05662300 9.85095440 13.09371220 1.02975031 2.06052143 3.83939774 +H 10.68517460 10.09849860 11.46455160 -0.16343675 0.75655292 -0.52391669 +H 11.73564960 7.94236880 10.90039500 -0.36088623 -0.46905692 -1.42912650 +H 12.09644520 7.71705220 12.48658380 0.49953028 -2.29924786 2.31352072 +H 9.22604520 8.09714760 11.48492820 0.01736984 -0.16207610 -0.41894092 +H 9.65380800 7.83422020 13.13080520 0.28091966 -1.72279532 1.59922744 +H 13.23000140 9.88825600 10.84873960 -0.25199762 1.98714827 -2.03992569 +H 13.56029320 9.74950640 12.51354760 0.35624983 0.66656082 1.19484562 +H 14.08159200 8.56092440 11.37513460 1.30451765 -0.99771108 -0.21221387 +H 8.34291680 10.10100600 12.35146220 -0.47157114 2.74729689 -2.19256836 +H 8.34873980 9.94134840 7.69732720 -3.18465204 -3.46571151 -3.01909712 +H 8.29002660 12.40409440 7.54031780 -2.34408310 1.26216076 -0.07625647 +H 9.86648040 12.42054220 7.97116580 1.42357927 0.68628186 1.24282068 +H 8.89169020 11.41545040 10.19800160 0.93359679 0.61863477 0.61837616 +H 7.38791760 11.21327160 9.52394820 -2.53969262 1.01691738 -0.23226813 +H 8.18621240 9.90973720 10.09592860 -0.81187675 -6.27879227 3.40634477 +H 8.81710460 11.14627640 5.51757600 -1.49800972 -1.32279773 -1.10178774 +H 10.38991900 11.15395500 5.94730260 7.34642120 -4.39998642 -0.56574006 +H 9.65551780 12.55121320 5.53168520 0.39163337 2.09684162 -0.79327124 +H 10.16640160 9.14513580 8.76131420 -0.07110231 -1.90653696 0.82368544 +O 8.46924400 9.39106880 12.91336200 -0.04554986 -2.45178857 2.43175983 +O 10.23075840 9.99795120 8.38024660 0.80198485 1.05638451 -0.86970544 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=3.0 energy=-158.0918194 stress="-0.00047001001027214596 0.0010274642562054291 -0.00010311250198964332 0.0010274642562054291 -0.0022831260065282314 5.4296404572776054e-05 -0.00010311250198964332 5.4296404572776054e-05 -0.0029780252052470845" free_energy=-158.0918194 pbc="T T T" +C 10.90312300 9.68212960 11.83163740 -3.10753524 0.58282295 2.57094249 +C 11.86957160 8.65781940 11.70392120 3.29176372 -2.63260319 -1.01912820 +C 9.40544580 9.15999060 11.91214180 3.39472751 3.68719299 -6.73135173 +C 13.36612760 9.11462660 11.62778480 -4.03694564 1.66629103 -0.72703090 +C 9.34532180 11.10428580 8.07470480 3.25877943 -2.37293269 -5.02477042 +C 9.25072080 9.61219680 8.08781960 -1.66220027 -1.03617930 1.45108786 +C 10.77761800 11.51552640 7.52915480 -3.26535941 -0.49509183 -1.15524353 +C 7.85165500 9.01524600 8.45669340 2.61369860 2.65706534 -0.72317180 +H 11.03958040 10.29690520 12.72860280 0.22621153 0.07862163 0.41650449 +H 10.96677320 10.36614880 11.06412300 -0.04789585 1.72552752 -2.27574619 +H 11.69244260 8.02814360 10.80870280 -0.16763211 0.12881033 -0.09115763 +H 11.81512700 7.94843920 12.50856900 -0.17077532 -0.66824526 0.89590408 +H 9.30190300 8.51656960 11.04860640 -0.08378393 -1.01808858 -0.53041655 +H 9.23234000 8.67678980 12.71410820 -1.28058583 -3.51576507 6.06633655 +H 13.44378220 9.82343360 10.82647100 0.27076911 0.59269439 -0.83950894 +H 13.58372620 9.63363720 12.49484280 0.68906592 1.23954951 2.17616911 +H 14.03067960 8.37498660 11.49854020 2.42630081 -3.06860794 -0.55840574 +H 8.61303100 10.72215540 11.00175600 0.53419772 0.36685055 -1.21512022 +H 8.63217580 11.43197500 7.37609420 -1.41602379 0.88455225 -1.60870913 +H 9.53690520 9.17627340 7.18198520 0.58334222 -0.42214505 -1.96557694 +H 9.95101060 9.22079420 8.79310820 0.92314863 -0.28782470 0.93416692 +H 11.51829660 11.14594780 8.13172400 2.10496480 -1.05729220 1.68813456 +H 10.89140240 11.19525000 6.50400100 0.17471491 -0.43849465 -0.54817404 +H 10.79678980 12.56037700 7.48842760 0.28598928 2.10109134 0.11733073 +H 7.17078180 9.35947300 7.76156740 -1.83099251 0.65340701 -1.87938146 +H 7.54292420 9.39994720 9.36257100 -0.74402611 0.77848124 2.42467974 +H 7.83582900 8.00222040 8.48945920 0.13835282 -3.36307886 0.04634410 +H 9.14953940 12.52660400 9.30138980 0.02903212 0.80451757 0.00814477 +O 8.50519700 10.18976640 11.78266340 -1.90850973 0.82494427 1.83332575 +O 9.12639260 11.57207280 9.25166680 -1.22279340 1.60392940 6.26382225 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=3.0 energy=-158.08616975 stress="-0.0010528824338715504 -2.4487437583760306e-06 -0.0005878399970221311 -2.4487437583760306e-06 -0.0015753424917283629 0.00039727229303981615 -0.0005878399970221311 0.00039727229303981615 -0.0023089251908774326" free_energy=-158.08616975 pbc="T T T" +C 10.78014420 9.53331380 11.87560840 -1.26208428 -1.34461193 -1.51180452 +C 11.94809340 8.57941080 11.69884280 -0.93177323 1.66800487 0.67025247 +C 9.31435400 8.94699160 11.83214020 2.76229443 -2.46074403 -0.04750855 +C 13.29983800 9.20370680 11.65942140 -1.06149186 0.38217959 -0.25329110 +C 9.73245900 10.35366420 8.30969060 -3.71334384 0.02795818 -3.80161644 +C 9.46152420 11.83213240 7.95372120 -3.12752991 -1.35867983 2.32231733 +C 10.08774860 9.55013160 7.01760480 4.65811292 1.83124076 6.45418568 +C 9.04330220 12.69334740 9.17890460 1.33471650 -2.07726386 -0.71834025 +H 10.87039740 10.05362600 12.74478240 0.36982520 1.69835556 3.00314871 +H 10.79990080 10.27338180 11.12197620 0.17372526 1.16630467 -1.32400111 +H 11.76024860 8.04052860 10.84843120 -0.34219519 -1.56985075 -2.78078076 +H 11.87590840 7.86627380 12.44805980 0.07645418 -1.67908001 2.00489965 +H 9.36416220 8.16675860 11.02917820 -0.24407019 0.12107708 -0.08419114 +H 9.21824580 8.31153000 12.74799000 -0.56174354 0.62380696 -0.12020701 +H 13.34834020 9.90036200 10.85428920 0.20487829 0.77933383 -1.02207574 +H 13.47012700 9.76086400 12.53649320 0.42347082 0.84904511 1.49966395 +H 14.06585720 8.49656580 11.54561060 1.33722035 -1.23682230 -0.19778391 +H 8.24386920 10.04244700 10.79256660 -0.41518439 1.80331689 -7.41138922 +H 10.46254400 10.29846980 9.00833660 2.60178959 -0.37993419 2.47665725 +H 10.29828360 12.20721780 7.52974560 3.06837231 1.37228512 -1.51893555 +H 8.66023560 11.87555780 7.20992860 -0.15551266 -0.11522840 -0.23074268 +H 9.43390480 9.60184460 6.34333900 -5.59704625 0.60336017 -5.53632418 +H 11.03082160 9.90953720 6.68477900 1.11712686 0.54932993 -0.71684839 +H 10.27512320 8.57877140 7.30114260 0.30985120 -2.75625252 0.61634663 +H 9.79658260 12.60094560 9.94703420 0.58323678 0.15132519 0.51810534 +H 8.15592340 12.31926480 9.60911020 -1.43204066 -0.49471917 0.51169387 +H 8.91569720 13.69469920 8.92770980 -0.22460924 2.06639319 -0.53481047 +H 8.52012860 8.87717740 8.81062000 0.34548042 -4.36086364 -0.22213405 +O 8.29407780 9.82619160 11.63483520 -0.52657810 -0.82352327 7.71689114 +O 8.47796860 9.77915520 8.84292480 0.22864822 4.96425679 0.23862304 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=3.0 energy=-157.84839994 stress="0.00015651472299900882 -0.0001252969225700987 -8.025045324640903e-05 -0.0001252969225700987 -0.0019152526695014424 0.0005311658208912494 -8.025045324640903e-05 0.0005311658208912494 -0.003174716516247895" free_energy=-157.84839994 pbc="T T T" +C 11.01065600 9.79843040 11.91940080 -1.99696270 -5.07627268 -5.52497316 +C 11.95065820 8.52369360 11.74464780 1.38949297 6.04194413 -2.86875075 +C 9.51939820 9.29358080 11.89936480 1.06942306 3.46671483 -0.92749016 +C 13.42403760 9.06824860 11.51983180 -2.74708149 -1.93447227 4.21775883 +C 9.29843640 11.00189640 8.00740220 1.42443220 2.97982007 -1.73140324 +C 8.90430220 9.60138200 8.04094660 -1.79630875 -0.53714975 -0.71636074 +C 10.75888280 11.24011420 7.50001800 -3.02227187 -0.98399455 -0.92921077 +C 7.43942200 9.39251360 8.47371180 2.19798539 1.83873488 -0.87076360 +H 11.22226400 10.30141040 12.72713700 1.10683245 2.89976506 4.61649940 +H 11.09910020 10.41248960 11.01124240 0.30228795 0.20632244 0.12276460 +H 11.70453420 8.03735420 10.84991300 -0.79249309 -0.99011306 -1.54289320 +H 11.85500460 7.89538260 12.50403060 -0.14601069 -2.87405398 3.68681191 +H 9.32029440 8.61991680 11.09495180 0.02358851 -0.68729985 -1.06365583 +H 9.34871860 8.78472380 12.78032600 -0.82687129 -1.08569868 2.28203856 +H 13.54110560 9.69385600 10.74952220 0.16359932 2.54769749 -3.19010717 +H 13.73158660 9.53330040 12.44812240 0.24975656 0.60440034 0.38855136 +H 14.03684520 8.24818900 11.43493980 1.89469152 -2.16591060 -0.55520893 +H 8.72707000 10.82720260 11.09222940 1.77536969 5.33866848 -10.27732602 +H 8.62656620 11.62744980 7.35200360 0.12050600 -0.64761435 -0.09252170 +H 9.04396900 9.21085180 7.03088680 0.04958721 -0.25453850 -0.27859925 +H 9.56370500 9.07605900 8.67984140 0.95883452 -0.87624195 0.96621234 +H 11.41312120 10.69777940 8.07327300 1.89139288 -1.56628984 1.60573203 +H 10.82291900 10.92895540 6.47958820 0.19608394 -0.45831715 -1.05603645 +H 11.02953240 12.23839680 7.51410800 0.44684175 2.45820194 0.21975385 +H 6.77612680 9.92003680 7.84360020 -0.90001170 0.91644612 -0.98622279 +H 7.27994380 9.71026420 9.45180760 -0.26492724 0.68978205 2.03820670 +H 7.19580400 8.41619740 8.40580360 -0.87511827 -3.64165958 -0.17309355 +H 9.48688260 12.44799000 9.35241160 0.58752108 1.57193047 -0.26885666 +O 8.60728200 10.43560520 11.82005680 -1.49313878 -6.34258675 10.67158040 +O 9.19528840 11.55765460 9.27879120 -0.98703112 -1.43821478 2.23756399 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=3.0 energy=-158.46368818 stress="-0.0010979142793393582 7.028726330045323e-05 -0.0004872304587806404 7.028726330045323e-05 -0.0018482748353432971 2.7449214667756564e-05 -0.0004872304587806404 2.7449214667756564e-05 -0.0022757299492857513" free_energy=-158.46368818 pbc="T T T" +C 10.69568000 9.46729420 11.96568900 3.64160571 0.77290159 -0.30727584 +C 11.90412440 8.48103820 11.71119340 0.62373877 5.06662682 3.66992565 +C 9.38529600 8.85802500 12.03266080 -0.28338154 0.74951533 0.87058177 +C 13.28636140 9.19834000 11.64944060 -2.26279360 -0.77680296 0.94390869 +C 9.86830020 10.72123040 8.26530940 -1.96686582 -0.80417546 -0.42139439 +C 8.73562060 11.60141080 7.65051860 1.82356097 -1.32811806 -0.25790069 +C 10.85421500 10.15233200 7.26200340 0.35419407 1.45281382 2.83178685 +C 7.76324240 12.21215140 8.57607940 1.11604028 -0.93895315 0.18562238 +H 10.93847860 10.09358760 12.83128820 -0.08278653 -0.06088379 0.44796553 +H 10.77311320 10.19062440 11.16298480 -0.35332816 0.43239068 -0.74770346 +H 11.74181280 7.95996520 10.90142520 -0.87988729 -2.96606210 -4.63972441 +H 11.93271980 7.85240080 12.53233900 0.07810429 -1.85344153 1.84320789 +H 9.35643980 8.07130200 11.37284060 -0.25172922 -2.48459346 -2.05132366 +H 9.23397840 8.44067440 12.99169420 -0.34395503 -0.67709701 1.51540264 +H 13.30465040 9.87702700 10.86478140 0.08151717 1.59027012 -1.80044900 +H 13.52201820 9.72731380 12.54984460 0.00231696 0.48551961 0.90923781 +H 14.04608980 8.50103780 11.49951000 1.55990936 -1.47131360 -0.36377202 +H 8.36048920 9.95968120 10.90677660 0.03600640 0.82643573 -3.37075935 +H 10.34204760 11.32027560 8.99941160 1.03365970 0.81943752 1.08362429 +H 9.25445500 12.32454320 7.05265880 0.47046460 0.97758919 -0.45599317 +H 8.27509400 10.97083500 6.92692300 -0.87721782 -0.80542565 -0.85307963 +H 10.40099380 9.57378840 6.56059420 -1.47603878 -1.88785941 -2.24393935 +H 11.36443160 10.95491740 6.81489740 0.83363229 1.33721611 -1.00742372 +H 11.61593760 9.60172400 7.79130900 0.47011906 -0.61579550 0.31579152 +H 8.26886860 12.80718460 9.27407060 0.83842475 1.29571655 1.34024783 +H 7.27253440 11.46435280 9.12720400 -1.02725223 -1.22886143 0.88366236 +H 7.06719700 12.79145680 8.07775220 -1.68608913 1.36276320 -1.16598494 +H 9.79920220 9.03266340 9.19725360 5.66175167 -5.53732137 2.03845918 +O 8.34978780 9.74065220 11.79923480 -1.52117428 0.37024197 3.11072822 +O 9.20366840 9.61761220 8.97854720 -5.61254662 5.89726623 -2.30342895 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=3.0 energy=-92.65968172 stress="-8.176445611507454e-06 -0.00032506641480010295 9.861436495129264e-05 -0.00032506641480010295 -0.00106633294845292 0.0006805762085428129 9.861436495129264e-05 0.0006805762085428129 -0.0024456164564700157" free_energy=-92.65968172 pbc="T T T" +C 10.98108520 10.51285140 10.00737780 -0.78920407 -2.40239102 0.54567069 +C 12.13387600 9.53065900 9.91822940 1.15565776 1.99797826 2.41360759 +C 9.61512080 9.76695160 10.01126780 0.73073876 4.92560726 -1.25031695 +C 13.52297220 10.24137960 9.98452300 -1.38000612 -3.55882890 -2.17827526 +H 11.04787000 11.09995300 10.88765740 0.12175183 0.76191119 1.23409268 +H 11.03937980 11.16417580 9.19195280 -0.10143697 1.31568022 -1.67407184 +H 12.06906140 8.94529160 9.07960080 -0.15524600 -1.48398783 -2.59851330 +H 12.08760140 8.83402500 10.74140860 -0.12891652 -0.48860184 0.73224779 +H 9.52909300 9.24502460 9.12704040 -0.24324183 -1.64259527 -2.24230298 +H 9.54007960 9.13614800 10.80878620 -0.56723369 -1.63888857 2.54108620 +H 13.61522680 10.84650900 9.14240000 0.22515286 1.53038106 -1.67949939 +H 13.65371300 10.78096460 10.82190420 0.42984675 2.01020326 3.25066192 +H 14.31528400 9.49935320 9.88141280 0.28770926 -0.24371636 0.21026649 +H 8.53872260 11.28926200 9.40932220 0.69454763 8.33778519 -10.27774871 +H 6.81170460 9.83654440 10.22205120 3.88099575 2.35373372 -0.14081470 +H 5.90388520 9.05240080 10.94459360 -0.98174502 -1.61224883 3.01539577 +O 8.51903960 10.75768180 10.03582820 -0.24365212 -9.43272238 11.00097668 +O 6.01361920 9.41385600 10.10986720 -2.93571826 -0.72929919 -2.90246267 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=3.0 energy=-92.46628949 stress="-0.0011187200316935245 -0.0008125468709872714 4.8378605076197605e-05 -0.0008125468709872714 -0.0018063202286368052 0.0005697851773321795 4.8378605076197605e-05 0.0005697851773321795 -0.0014650937041060588" free_energy=-92.46628949 pbc="T T T" +C 10.94650620 10.49113480 9.98698240 0.91438915 -0.34554790 1.10020629 +C 12.16887100 9.53186920 9.92522960 -1.73881342 1.32424133 -1.41101777 +C 9.57472980 9.85491860 9.96071800 1.83615156 0.39098200 -0.65242095 +C 13.49243680 10.20593720 9.95232960 -0.83931563 -2.34178725 -0.75602557 +H 11.04669600 11.10941540 10.89056180 -0.10187085 0.06827205 0.21340473 +H 11.03685980 11.16643840 9.18203060 0.07015981 1.18485968 -1.44228054 +H 12.03896560 8.91710880 9.04777920 0.12792605 -0.37542472 -0.85581045 +H 12.05670260 8.86901000 10.69957040 -0.09619917 -1.90004139 2.41359162 +H 9.50344500 9.22993220 9.10368720 -0.23267333 -0.83333921 -1.38642402 +H 9.49762140 9.21931180 10.77158860 -0.36068211 -1.55548360 2.11088311 +H 13.58996520 10.82787740 9.14792860 0.34593368 1.98414736 -2.44544843 +H 13.62056560 10.74830880 10.79396500 0.47053532 1.97768447 3.11711054 +H 14.27850720 9.49616840 9.88830960 1.05116824 -0.95309903 -0.01452199 +H 8.54337100 11.28844460 9.33059300 0.00088624 3.34323755 -4.29153591 +H 6.86200440 9.75521560 10.13810780 11.97909378 10.72500312 0.23344142 +H 5.42116300 9.66802540 10.19505200 -0.66815957 0.42871091 0.08073904 +O 8.53202320 10.75374060 10.04316960 -1.29739203 -1.86344872 4.25595517 +O 6.25824420 9.22183680 10.12857340 -11.46113773 -11.25896668 -0.26984631 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=3.0 energy=-93.5155409 stress="-7.510184485148619e-05 3.4695363344051116e-06 0.0002659806943052355 3.4695363344051116e-06 -0.0004777668704326659 3.734775506218647e-05 0.0002659806943052355 3.734775506218647e-05 -0.0014721778731375185" free_energy=-93.5155409 pbc="T T T" +C 11.03483160 10.41764360 9.96400020 -3.32245007 2.22227101 -1.10849887 +C 12.14466120 9.49396240 9.94670180 2.07563491 2.00254044 -1.95360749 +C 9.61281320 9.74597200 9.82174700 0.87375870 3.06680558 3.96522882 +C 13.50886160 10.21912120 9.97137000 -0.58401072 -1.69490966 -1.21572217 +H 11.00878500 11.06171480 10.84355240 -0.01255618 -0.01541433 0.58837213 +H 11.05536540 11.18961360 9.13641220 0.38819597 -0.59563693 0.21939898 +H 12.07467600 8.91708880 9.06126700 0.10895936 -0.99276785 -1.29871815 +H 12.06921360 8.85461860 10.72323960 -0.13020984 -2.43525005 2.95778263 +H 9.54433640 9.19735800 8.97710940 -0.42409296 -1.91491724 -3.14469986 +H 9.49344940 9.12485420 10.70808660 -0.23195650 -0.49325346 0.09518901 +H 13.61233560 10.87123320 9.11882180 -0.00851293 0.48947925 -0.56158083 +H 13.62343160 10.78150100 10.84195380 0.23384329 1.13612185 1.75972796 +H 14.31999620 9.49335020 9.91080260 0.29764637 -0.19668673 0.07239008 +H 8.58791680 11.33732500 9.26523760 0.16472755 1.69775179 -1.93404384 +H 6.78274240 9.91100540 10.05787260 2.64583493 1.28871949 -0.22404114 +H 5.67536140 9.46994860 10.83432000 -2.21518338 -0.35690659 5.57156929 +O 8.51546340 10.72565840 9.96111340 0.57928227 -2.29252182 1.58330239 +O 5.95141120 9.49747180 9.99394200 -0.43891078 -0.91542475 -5.37204892 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=3.0 energy=-93.43203224 stress="-0.0005912489532689604 -0.00016722514017600626 7.954807125843689e-05 -0.00016722514017600626 -0.0008618885846121566 -7.776540887095687e-05 7.954807125843689e-05 -7.776540887095687e-05 -0.0014265246604701924" free_energy=-93.43203224 pbc="T T T" +C 10.92387000 10.47316880 9.94733560 -0.22878139 -4.51409710 -0.59943948 +C 12.11815620 9.46566640 9.86558860 -1.53731153 3.35933680 2.26873728 +C 9.56923560 9.74037420 9.81984780 2.27417070 1.12352173 2.26073678 +C 13.37934860 10.18415800 9.95043400 3.15130983 0.66608406 -1.93547347 +H 10.93146760 10.99913580 10.82743540 0.11335166 1.32837861 2.59288055 +H 11.00961480 11.14731360 9.18678020 0.25856713 2.14101859 -2.53309797 +H 12.05377220 8.90043520 9.03728520 -0.29332927 -2.17584754 -3.23842101 +H 12.05190740 8.85482000 10.70945020 -0.30544566 -1.55009474 1.58549523 +H 9.49159020 9.21867540 8.93952500 -0.11191017 -1.60123108 -2.58832461 +H 9.44045460 9.07185880 10.65625160 0.21575410 -0.84598014 0.42490825 +H 13.55679380 10.90450220 9.10154280 -0.30370583 -0.46878384 0.29186775 +H 13.55201820 10.78545340 10.80582120 -0.28674611 0.70538915 1.42313670 +H 14.28860740 9.53192200 9.92148900 -0.46479565 -0.00621128 -0.07178554 +H 8.52921860 11.29697540 9.36029060 0.07954980 2.02292337 -2.01765629 +H 5.77025620 9.31722900 10.96708660 -0.54613301 -0.08165862 1.16390404 +H 6.83466420 9.81376720 10.07379000 2.83066149 1.76414674 -0.12411608 +O 8.54327000 10.62408000 9.99295080 -2.51075836 -0.14424907 2.12436474 +O 6.06361840 9.30415080 10.06594660 -2.33444772 -1.72264565 -1.02771687 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=3.0 energy=-93.66388844 stress="-0.0004418335848931145 6.706842342159835e-05 5.561467995676298e-05 6.706842342159835e-05 -0.0009917667124655625 0.00010686236322341923 5.561467995676298e-05 0.00010686236322341923 -0.001072637265885137" free_energy=-93.66388844 pbc="T T T" +C 11.01700040 10.49655760 10.03461020 -1.01271342 -1.94357747 -2.58347579 +C 12.16456600 9.53528860 9.91969860 1.31669582 1.13643541 -0.65959850 +C 9.64037380 9.79067100 9.98697400 2.48562655 -0.46445132 -1.39545777 +C 13.54902020 10.23688640 9.94302420 -2.03752961 -2.23506441 -0.98695655 +H 11.08030080 11.04179480 10.89123920 0.19187179 1.78117658 2.83044131 +H 11.06284320 11.18493140 9.19606440 0.00885354 0.53519791 -0.46844207 +H 12.10400140 8.93172020 9.02890580 -0.19887196 -0.31283055 -0.82566141 +H 12.15730320 8.84288060 10.70366580 -0.19509528 -1.31811964 1.67552853 +H 9.56933960 9.18943920 9.05728200 0.04612287 0.02361008 -0.14099577 +H 9.59453300 9.09681600 10.77551360 -0.12845669 -1.20948853 1.41235703 +H 13.63563660 10.88015700 9.13899160 0.19321120 1.60681229 -2.04378730 +H 13.66575460 10.78653420 10.78679380 0.36236828 1.81858319 2.97308828 +H 14.34563500 9.54841700 9.87883520 1.12514961 -1.16312514 -0.05397240 +H 8.61056780 11.32797620 9.50319860 0.05870168 1.17684874 -1.05664882 +H 5.91997100 8.91277440 9.36723060 -0.39702490 -0.30642108 -0.31802253 +H 6.88358260 9.65065980 10.16050060 3.97882123 3.02730930 -0.17182082 +O 8.58450960 10.63134440 10.13947680 -2.18583814 0.57513846 1.28723270 +O 6.17253420 9.10733920 10.27655980 -3.61189257 -2.72803383 0.52619188 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=3.0 energy=-93.13530043 stress="-0.0004010273347261666 -0.00034406153656439626 0.00034760203261605355 -0.00034406153656439626 -0.0009063111714081505 0.00045943038391888137 0.00034760203261605355 0.00045943038391888137 -0.00218692514577479" free_energy=-93.13530043 pbc="T T T" +C 10.92144840 10.45186940 10.02503040 1.28359669 -2.38457833 -1.18760563 +C 12.14661360 9.48282400 9.85650680 -0.69600356 3.90229196 3.59733647 +C 9.62303900 9.73651920 10.03661240 -0.51406821 2.76118195 -2.26262290 +C 13.44942220 10.21244260 9.91521360 -0.36961752 0.56923040 1.20100728 +H 11.04409540 11.02172940 10.87101220 0.31680586 1.34310896 2.55861727 +H 10.98368240 11.13909480 9.23833660 -0.15089085 1.32049144 -1.76527330 +H 12.05069520 8.93878060 9.03949180 -0.43677094 -2.64304699 -4.17394067 +H 12.11733080 8.84754400 10.68844040 -0.12202835 -1.51706795 1.47239841 +H 9.49306460 9.18553900 9.12376300 -0.17537724 -0.61215077 -0.86079318 +H 9.57153840 9.09330640 10.81078780 -0.35346275 -2.35111838 2.91553714 +H 13.56598640 10.88243680 9.12513400 0.07845048 1.46390718 -1.76675159 +H 13.62374620 10.81630480 10.82054180 -0.37466985 -0.14056771 0.17600564 +H 14.27716460 9.57614420 9.84742440 1.49284627 -1.44073977 -0.07750422 +H 8.52057740 11.29021780 9.52517420 0.14306515 1.85476994 -2.08851282 +H 5.76585620 9.02834640 10.73406260 -3.91300583 -1.38043128 7.82833065 +H 6.87848040 9.67907380 10.13376800 1.58450038 1.08220485 -0.03497617 +O 8.50546700 10.65680960 10.19896640 -0.11887704 -2.14442107 2.27878622 +O 6.11670340 9.14241900 9.96052080 2.32550731 0.31693557 -7.81003860 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=3.0 energy=-92.88577499 stress="-0.0005204030686602315 0.000378263246468663 0.00013992995347045822 0.000378263246468663 -0.001229464844529081 0.0008283107884431315 0.00013992995347045822 0.0008283107884431315 -0.0014350286043070442" free_energy=-92.88577499 pbc="T T T" +C 11.02475080 10.47308040 9.97724740 -0.47847579 -2.64575776 0.87245200 +C 12.17952820 9.48117600 9.87113400 1.22854975 2.62373270 1.92250000 +C 9.65286220 9.73639320 9.99267980 2.20895883 4.06352386 -6.44174533 +C 13.58776800 10.16420260 9.92547940 -6.62065879 4.66339696 1.29738540 +H 11.06360720 11.06572660 10.85886100 0.31370058 0.59212967 1.30400312 +H 11.08113320 11.15390380 9.19672640 -0.16795179 1.45885799 -2.05746725 +H 12.10490540 8.90637520 9.02223920 -0.27856526 -1.53876211 -2.31946184 +H 12.12135440 8.85052880 10.71969220 -0.11106481 -1.19494860 1.08876263 +H 9.56525500 9.19062760 9.02594460 0.19784254 -0.47419613 0.35598312 +H 9.53378880 9.14672440 10.75025360 -0.63283982 -3.69343518 4.74394930 +H 13.63092120 10.87052520 9.12666240 0.31134616 0.66550664 -1.03479544 +H 13.65901820 10.80384680 10.84184520 0.00930957 -0.48853260 -0.27442720 +H 14.31538400 9.55815700 9.89238180 5.63497840 -4.81333294 -0.28987926 +H 8.62066660 11.29756900 9.36125660 0.46591084 2.72080087 -3.24167037 +H 6.13689340 8.76125180 10.75670900 -0.51295351 -1.89493457 3.24745391 +H 6.91914220 9.72760560 10.04161420 2.47736042 2.00025082 -0.05232998 +O 8.62065240 10.66818900 10.00872600 -2.06822921 -1.94377566 4.07626916 +O 6.18007960 9.17571300 9.94607180 -1.97721810 -0.10052397 -3.19698197 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=3.0 energy=-91.34826436 stress="-0.00046262330281033644 -0.0002659712883509828 0.00079465256418751 -0.0002659712883509828 -0.0013029201543071226 0.0010137693054021626 0.00079465256418751 0.0010137693054021626 -0.0031758993321593224" free_energy=-91.34826436 pbc="T T T" +C 10.94366640 10.45999640 9.95650960 0.65252125 -2.30668296 -0.54145668 +C 12.19384240 9.53317080 9.91756260 -1.53360843 0.94189189 -1.95542020 +C 9.61693120 9.74085080 9.92526540 -0.13693326 2.52735493 -0.27130274 +C 13.50050720 10.28364940 9.87695880 -0.90499191 -6.68199658 8.57278381 +H 10.99712480 11.03195200 10.81100600 0.07069940 1.55268290 2.36011630 +H 11.01984460 11.12399140 9.15090300 -0.00917024 1.28272671 -1.67248888 +H 12.07951300 8.90233000 9.02675760 0.13010660 -0.12350454 -0.34583757 +H 12.08291040 8.85665500 10.70727260 0.30510696 -1.18405838 1.75731304 +H 9.53343300 9.16972060 9.04944300 -0.22529918 -1.11835541 -1.64442062 +H 9.52103840 9.09114140 10.74703680 -0.45691215 -0.83072560 1.42770439 +H 13.59449720 10.85429060 9.16991360 0.99112337 6.31560849 -7.88737915 +H 13.58603480 10.80571980 10.83363300 0.18021605 0.49092922 0.10578642 +H 14.30269120 9.54131220 9.91250320 0.36673548 -0.01548000 -0.25600487 +H 8.53712780 11.21890440 9.33018780 0.84841167 9.23537042 -11.68907316 +H 6.77527300 9.81605300 9.95667700 2.35793933 1.14558394 0.00908253 +H 5.51702180 9.51833340 10.44304320 -8.72057011 2.79950211 11.38903663 +O 8.50227420 10.71027420 9.96141120 -0.31860238 -10.11041607 12.05964320 +O 5.98222940 9.34629460 9.79785380 6.40322756 -3.92043106 -11.41808245 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=3.0 energy=-91.2719526 stress="-0.0006677693932806138 3.8081213524096384e-05 -0.00018408627748714182 3.8081213524096384e-05 -0.0019435290963396887 0.0012432339194947265 -0.00018408627748714182 0.0012432339194947265 -0.0025024708124863435" free_energy=-91.2719526 pbc="T T T" +C 11.01920160 10.48465240 9.98694220 -0.67453240 -1.62671461 1.97230001 +C 12.17259300 9.49264240 9.93636320 0.78732773 4.86394796 -2.12467562 +C 9.64490040 9.80079860 9.94250520 0.34096039 3.22513811 2.73629029 +C 13.53880740 10.20961700 9.94249040 -1.82474087 -0.63369242 -2.17774405 +H 11.07803580 11.09779400 10.89111580 -0.00759329 0.09475701 0.30918373 +H 11.06296420 11.14270080 9.19531500 0.30511105 1.71712122 -2.21324840 +H 12.07549320 8.94258460 9.06934980 -0.11846364 -1.48386349 -2.30906811 +H 12.12100640 8.86383480 10.68566560 -0.28495754 -3.39085040 4.22875235 +H 9.56676660 9.23052880 9.11841000 -0.38922807 -2.25838790 -3.32780795 +H 9.53777540 9.15655920 10.81296000 -0.34841765 -0.06377677 0.37981323 +H 13.64394520 10.88131600 9.08491140 -0.07834782 0.14835394 -0.16978570 +H 13.66936900 10.75853300 10.79622020 0.30578655 1.64684039 2.50654331 +H 14.31879280 9.51631000 9.88343280 1.51947505 -1.36480141 -0.12337630 +H 8.65681640 11.34565860 9.42207020 2.66868157 14.17110598 -14.10921275 +H 6.02937680 10.09267940 10.01931940 0.79511185 3.67812450 -2.00107434 +H 6.56658560 9.07184200 10.79409160 9.29502775 -3.23633017 4.69914055 +O 8.56469580 10.79100520 9.96439860 -2.23376256 -15.05138747 14.42614705 +O 5.84616820 9.31261380 10.43705340 -10.05743811 -0.43558448 -2.70217729 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=3.0 energy=-93.03503294 stress="-0.0008787818532122723 -0.0004341033947010894 8.228030436131053e-05 -0.0004341033947010894 -0.001166713323445345 0.00010633702788331189 8.228030436131053e-05 0.00010633702788331189 -0.0011367360104721858" free_energy=-93.03503294 pbc="T T T" +C 10.96956520 10.43934360 10.00852640 2.26293408 -0.32687561 0.30413636 +C 12.21065440 9.49363160 9.89355520 -0.40811073 1.30707706 1.13984583 +C 9.65510400 9.78928680 9.95301440 0.24746900 0.13757135 1.69098037 +C 13.56928500 10.22564600 9.96525480 -2.91103880 -0.05543303 -2.97798915 +H 11.08966340 11.00346120 10.90792000 -0.04328678 0.49889088 1.20901397 +H 11.09285380 11.17677840 9.25226380 -0.10557898 0.93486575 -1.29407099 +H 12.12668920 8.92984500 8.99947360 0.03233655 -0.76922272 -1.25025146 +H 12.16055520 8.79063760 10.71811940 -0.03568984 -0.50182903 0.42552229 +H 9.60124900 9.26494680 9.07050340 -0.49986921 -1.45925058 -2.71744022 +H 9.59873580 9.02830660 10.72505420 -0.30874739 -0.19642056 0.60090334 +H 13.66970340 10.90250920 9.10472040 0.02855763 0.14030816 -0.01937799 +H 13.68375620 10.76375660 10.81636380 0.22179637 1.85437111 2.92346473 +H 14.33150380 9.54755340 9.90382560 2.28545082 -2.03590637 -0.18738619 +H 8.64005780 11.32654380 9.54606240 0.57807679 5.93884845 -5.14355900 +H 6.86412340 9.81978980 10.19814580 8.39008350 4.42600713 -0.65331666 +H 5.89891840 9.03522800 9.38263020 0.12403668 0.10649232 0.12326192 +O 8.57488480 10.67657140 10.11412940 -1.20879552 -5.39633292 5.27666479 +O 6.11050260 9.42143600 10.24758560 -8.64962415 -4.60316141 0.54959805 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=3.0 energy=-132.78517424 stress="-0.002839339977217074 0.0016567625725774167 0.00016749952940019834 0.0016567625725774167 -0.0024712834269314038 -0.00023387401559567185 0.00016749952940019834 -0.00023387401559567185 -0.0016302410646185858" free_energy=-132.78517424 pbc="T T T" +C 12.48993940 10.95685320 10.77078680 -3.13735184 0.98544074 -0.63945424 +C 13.65936100 10.09746780 10.89447820 1.70313215 4.22938022 3.94718733 +C 11.10230240 10.19124880 10.80398280 2.65806273 3.31621966 2.48751238 +C 14.96308440 10.94070340 10.83913800 -1.03125791 -4.38847183 -0.35540451 +C 8.00231080 9.99597200 8.41481700 -5.00688381 -0.89298526 1.17909261 +C 7.17700500 11.13968520 8.91737540 1.94041173 -0.90776616 1.38555474 +H 12.42013240 11.76605400 11.51574860 0.18771331 -0.17206705 0.32222241 +H 12.46861320 11.51558240 9.81790220 0.26395557 -0.03751198 -0.30867048 +H 13.64393280 9.40040360 10.21777640 0.15820931 -4.20492727 -4.11110307 +H 13.61377540 9.63209040 11.86224760 0.04976574 -0.63982951 0.83205853 +H 11.07100040 9.50224860 10.08813140 -0.03111737 -3.30829943 -3.34979821 +H 11.02443240 9.74406280 11.75663620 -0.00648800 -1.09698697 1.40115972 +H 15.05056800 11.37285340 9.92600880 0.26315298 1.53415300 -3.16797689 +H 15.00537940 11.65785080 11.53428760 -0.03281555 2.86993048 3.03067502 +H 15.81569860 10.29771260 10.95512360 0.76743672 -0.51479564 0.18905807 +H 10.17340440 11.78655020 10.20902020 0.49765119 1.61225138 -1.27304804 +H 8.97673000 10.15302880 8.34659380 4.51783014 0.80811669 -0.31204097 +H 7.57065340 9.65523660 7.50099960 -0.11558147 -0.48066164 -1.18615519 +H 6.15910000 10.99924120 8.97621000 -2.51745054 -0.94726286 -0.01302270 +H 7.49307680 11.44674280 9.90006920 0.34420832 0.12092342 0.75901713 +H 7.30936640 11.95591080 8.31061180 0.53830341 2.33518023 -1.87786324 +N 7.85353900 8.70539780 9.32562700 -14.38701052 14.74245306 -1.68796345 +O 10.01941780 11.03371660 10.74099740 -2.28136595 -0.18487013 0.99205985 +O 8.67880120 8.03548020 9.33034880 16.87452767 -14.27184333 0.42918252 +O 6.77864840 8.63045100 9.89861240 -2.21703799 -0.50576981 1.32772070 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=3.0 energy=-133.36705706 stress="-0.0014378228655276106 -0.00031707361311160637 0.0007107659138300167 -0.00031707361311160637 -0.00214342392431445 0.0004248434667958925 0.0007107659138300167 0.0004248434667958925 -0.002568807824661025" free_energy=-133.36705706 pbc="T T T" +C 12.49811540 11.05603680 10.71263860 0.27036113 -2.80275099 2.17352948 +C 13.77628820 10.17833400 10.84540000 0.45393695 2.97472594 0.96902893 +C 11.22147600 10.18717600 10.85714460 2.37819864 1.31582123 0.83701804 +C 15.12247340 10.98943680 10.78935680 -4.44640681 0.65137523 -0.96449315 +C 8.24976980 8.51093900 9.22651400 -5.81908928 1.29584816 4.72016700 +C 7.26798420 7.45379880 9.65796500 0.63483698 1.17548869 -2.10099558 +H 12.46272740 11.78959300 11.48400800 0.11057501 0.91888290 0.90500894 +H 12.49335180 11.53599980 9.81452220 -0.05821874 1.55384935 -2.96216509 +H 13.78247980 9.43315800 10.12913180 -0.00397069 -1.80281299 -1.82226381 +H 13.75841880 9.71462180 11.79850520 -0.18473054 -0.83336482 1.29413597 +H 11.25848400 9.46123060 10.12941220 0.03151462 -2.16774138 -2.26540530 +H 11.25831500 9.66435240 11.78267960 0.14093807 -0.56723858 1.29690621 +H 15.12792880 11.50559140 9.85836500 0.37664466 0.47693449 -1.26382631 +H 15.08917320 11.75894000 11.50461220 0.09935864 1.11000897 1.45075533 +H 15.93603680 10.41367220 10.89842660 3.16243832 -2.27282393 0.41425059 +H 9.85930940 11.18763380 9.99017020 -0.54601263 0.96792839 -2.41458725 +H 8.77843340 8.31105920 8.46231120 3.92577453 -1.56300538 -5.81862081 +H 8.82860220 8.79630560 10.03175800 1.76376789 0.59429782 1.91015423 +H 6.72700460 7.65652460 10.50410420 -1.31748745 1.07181188 2.34153112 +H 6.56358340 7.22290120 8.89855700 -0.84386647 -0.17374792 -1.08084029 +H 7.77857160 6.58439900 9.85412500 1.59256418 -2.45136022 0.46501720 +N 7.56568700 9.88170220 8.90950960 -9.82854695 -13.01782523 6.37472815 +O 10.05223220 10.87754540 10.84251860 -1.74153284 0.48120974 2.32283482 +O 8.19487600 10.64870480 8.47359640 10.36209961 12.93929063 -7.03249995 +O 6.34199720 9.94921220 9.15114860 -0.51314681 0.12519801 0.25063156 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=3.0 energy=-133.28753341 stress="-0.0008080805469209354 -3.6842567313537475e-06 0.0007146613582641537 -3.6842567313537475e-06 -0.0014775435237707848 -0.0004727902842707615 0.0007146613582641537 -0.0004727902842707615 -0.002145662235592647" free_energy=-133.28753341 pbc="T T T" +C 12.62978720 11.02415440 10.77147020 -1.60135156 -0.25061768 0.67964471 +C 13.79749360 10.09140520 10.87686840 1.16051505 3.18584809 1.11543009 +C 11.25789420 10.31033900 10.88223680 0.84218105 4.58075832 0.88539740 +C 15.14091240 10.92077560 10.85320620 -1.01116612 -5.94861990 -4.77654380 +C 7.16765660 10.08399840 9.89073440 8.59379782 2.15164003 -4.39800300 +C 7.39054040 11.28448580 8.87612420 -1.50612211 -10.25686778 -3.62269872 +H 12.64489840 11.81814580 11.52897360 0.15091950 -0.01134226 0.28033192 +H 12.63310940 11.54101100 9.84189380 0.16857136 0.64609609 -1.35834564 +H 13.74426480 9.35466980 10.15264340 0.20909385 -1.64056396 -1.86285270 +H 13.75314900 9.62121200 11.81445680 -0.11840906 -1.04904844 1.67490253 +H 11.15892140 9.61703060 10.17257380 -0.50925332 -2.99316384 -3.31448387 +H 11.20163700 9.84771220 11.79652220 -0.27725499 -1.24912416 2.58312484 +H 15.23060480 11.31667420 9.85298080 0.08647913 0.71840815 -0.53744951 +H 15.22165000 11.60346520 11.53347020 0.31996481 4.17428419 4.28265530 +H 15.96149640 10.18897720 10.89498140 0.21155844 0.14365175 0.36380754 +H 10.18987920 11.73384160 10.11034620 0.36518836 2.86513713 -4.42374542 +H 6.31410220 10.03228200 10.26303820 -7.70439400 -0.55504909 3.37957582 +H 7.96553820 10.19181940 10.61578100 0.19443067 0.17579180 0.82816321 +H 8.30907100 11.17648480 8.41325460 2.27524635 -0.16895059 -0.77093772 +H 6.66511720 11.12961560 8.05844440 -0.12434193 0.40980897 0.12197251 +H 7.28611960 12.08373120 9.30431600 -1.23622357 8.95639862 4.73084864 +N 7.51333600 8.77566580 9.30013780 -0.50157880 -0.71127629 -0.55246512 +O 10.13621600 11.24342200 10.85460900 -0.03871516 -3.19486181 4.38757818 +O 6.92342420 7.80183160 9.73589520 -1.54355421 -1.18375997 1.53825899 +O 8.34204180 8.62751920 8.41702060 1.59441843 1.20542262 -1.23416618 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=3.0 energy=-134.65836304 stress="-0.0005376406126622217 0.0004235734507604669 3.1956096060392595e-05 0.0004235734507604669 -0.0012793418174935837 0.0005050115009142942 3.1956096060392595e-05 0.0005050115009142942 -0.002216834145430566" free_energy=-134.65836304 pbc="T T T" +C 12.60381380 11.12160120 10.64855120 -0.36988286 -3.28429701 2.28562195 +C 13.79504260 10.14697620 10.89592600 -0.83240765 1.29533914 -1.43672640 +C 11.17933080 10.46576720 10.73624600 4.78020853 -2.45951872 0.69174943 +C 15.16785360 10.77808960 10.83703520 -2.69431063 0.78900963 1.26485987 +C 7.19329160 10.06945540 9.88169700 -1.17594913 -2.79300898 1.07659067 +C 6.75290760 10.94785140 8.88318860 -2.82076121 2.64672704 -2.42786485 +H 12.61209340 11.81913220 11.41869660 0.14296603 1.88798023 1.57605780 +H 12.70485740 11.59513020 9.75483660 0.33242492 1.56613676 -3.04378453 +H 13.70533880 9.36912960 10.17443720 0.08340936 -0.99770067 -1.05723796 +H 13.65306040 9.66472960 11.80073720 -0.38190452 -1.01514030 2.34177870 +H 11.17195200 9.68100620 10.01420780 -0.11315840 -1.24132439 -1.16325828 +H 11.06747360 9.94997320 11.69069240 0.04663036 -0.04597661 0.52708793 +H 15.24485320 11.25578260 9.93211660 0.63151890 1.20193466 -2.65021122 +H 15.20978880 11.56586340 11.56783980 0.28948059 0.54033185 0.78535360 +H 15.92809540 10.10727340 10.98080760 2.13267607 -1.84940178 0.38625598 +H 10.28993460 11.83733700 9.79655020 -0.00484643 0.22620263 -0.31301644 +H 6.43612460 9.80937280 10.60861600 -0.40205156 -0.16225141 0.43240883 +H 8.00488140 10.42324180 10.39183200 2.50404548 1.09496206 1.65349337 +H 7.46516400 11.20261220 8.15614300 1.58647619 0.22963883 -1.13545578 +H 5.88877800 10.62114020 8.26710980 0.09055031 -0.27382026 0.40605180 +H 6.43666160 11.93355000 9.27284420 0.02860912 -0.21181857 0.36295845 +N 7.67266520 8.73945540 9.36270280 -0.61393478 0.55267720 1.64541727 +O 10.19192540 11.30478020 10.59595560 -4.07291001 3.39075137 -0.22267638 +O 7.76666940 7.82342860 10.15867120 0.00229373 -1.19222328 1.74225712 +O 7.96370800 8.64301400 8.20954720 0.83082761 0.10479054 -3.72771094 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=3.0 energy=-132.89626493 stress="-0.0005753704229810217 0.00047379554797208535 -0.00027920416775064206 0.00047379554797208535 -0.002569755579097263 -4.889361696021074e-05 -0.00027920416775064206 -4.889361696021074e-05 -0.0030857957392558654" free_energy=-132.89626493 pbc="T T T" +C 12.51121260 11.07081620 10.85995720 3.03693649 0.62646712 0.31276544 +C 13.79506500 10.17077780 10.98318220 -0.36393374 2.74584087 -4.03855406 +C 11.27038660 10.35559680 11.08577520 -1.93328759 0.04894574 -0.69334285 +C 15.14130860 10.90459780 10.78582040 -3.09454287 -0.97904131 0.01525791 +C 6.83796280 8.39925520 9.00569980 -0.69855746 3.66118591 -8.15173594 +C 5.52077960 9.10793800 8.60237640 0.76576780 -3.42511122 1.85360780 +H 12.65575120 11.88984560 11.56226580 -0.23690115 0.35134030 0.56075599 +H 12.56349420 11.56286780 9.90754940 -0.24359724 0.27903133 -1.05987492 +H 13.71194020 9.41231720 10.22108080 -0.01923673 -0.71148468 -0.54822999 +H 13.77914020 9.71261040 11.85857160 -0.01334589 -2.26126674 4.36992724 +H 11.14412360 9.58694900 10.32642960 -0.10220711 -0.51147073 -0.30992161 +H 11.30670180 9.86572440 12.04358720 -0.28908760 -0.32396373 0.84728362 +H 15.18447340 11.37016340 9.86090020 0.03601069 0.99042995 -2.23427590 +H 15.24826180 11.64184580 11.49053240 0.33988239 2.07750715 2.10379507 +H 15.93385660 10.26203800 10.86124260 2.25459804 -1.96182795 0.24202268 +H 9.71412100 11.18858360 10.31270820 -5.93219669 -0.78389882 -11.71692467 +H 7.13521300 7.64463220 8.25952000 -0.05123325 0.06610522 0.23370526 +H 6.83738280 8.03251720 9.87627500 0.02467944 -2.83216693 7.11316988 +H 5.31220460 9.89663940 9.24101720 -0.54103693 1.69831744 1.46730429 +H 5.52056400 9.43112520 7.63681400 0.27163749 1.04365708 -3.00022426 +H 4.73002080 8.34861960 8.67006580 -0.21078759 0.05735583 0.15102185 +N 7.99480980 9.44670320 8.95940000 -0.27689573 -13.43609615 -1.41905850 +O 10.09892980 11.22482400 11.03910960 6.57492454 0.40912191 12.15580333 +O 9.06976640 8.93654740 8.79279580 3.85338424 -1.63651940 -0.77719207 +O 7.78344400 10.50634300 9.15806280 -3.15097356 14.80754181 2.52291443 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=3.0 energy=-133.40029094 stress="-0.0011845683212206315 0.0005428433536657934 0.00035949119624052874 0.0005428433536657934 -0.0016461871342767756 -0.000461405996319479 0.00035949119624052874 -0.000461405996319479 -0.0020086704912677254" free_energy=-133.40029094 pbc="T T T" +C 12.44320480 11.14692660 10.67798880 -0.16477503 -3.63369338 -1.84139973 +C 13.62063400 10.11242280 10.82047160 0.49317699 5.82112696 4.26423746 +C 11.09765980 10.39946340 10.83704860 0.45737965 3.94218282 -0.63119442 +C 14.98203120 10.91313800 10.81693100 -2.79803595 -2.41801789 -0.83945834 +C 6.97155300 8.57902120 9.83996340 1.82705804 5.86184218 2.42232723 +C 7.73835040 8.83492960 11.19958280 -1.79671445 -4.07877038 -3.96131255 +H 12.48537380 11.94327580 11.33317840 0.35521954 1.79167144 1.75743355 +H 12.51487580 11.53629020 9.66557520 -0.17972609 0.35428122 -0.50145590 +H 13.60662140 9.37284800 10.16316420 -0.15981335 -3.34328207 -3.21464341 +H 13.53534920 9.73158320 11.83891960 -0.07632601 -0.62768176 0.25789258 +H 11.05229360 9.60745580 10.19509100 -0.06953396 -2.55470197 -2.03263911 +H 10.99304340 10.04739320 11.80915500 -0.33968929 -0.62026629 2.16179648 +H 15.11090640 11.33532460 9.88517680 0.37067143 1.20766363 -2.40736230 +H 15.05053880 11.64956560 11.52111140 -0.16207633 2.09164844 2.20916656 +H 15.75643020 10.25107180 10.95754880 2.17693062 -1.74178838 0.43887604 +H 9.91457500 11.42844440 9.73442600 -0.58334481 1.54634317 -9.26500213 +H 6.03006000 9.06265460 9.92045280 -1.21622911 0.23710352 -0.22481836 +H 6.92692300 7.64272760 9.51852120 0.00891881 -4.33552107 -1.32467890 +H 8.64371640 8.35425440 11.11323960 2.59015807 -0.99843922 -0.11630340 +H 7.85503480 9.76926460 11.46364580 0.42636107 5.18510872 1.05384928 +H 7.21415700 8.30360480 11.90175840 -1.55692389 -1.30911495 2.20880315 +N 7.73649780 9.41996340 8.76344360 -9.31752643 1.18297578 1.47599742 +O 9.97727820 11.28201920 10.57114640 0.63793778 -1.80601707 9.64125031 +O 7.03660440 10.28598380 8.17823800 0.40494167 0.01410846 0.12302148 +O 8.82473500 9.15671680 8.56310460 8.67196105 -1.76876192 -1.65438298 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=3.0 energy=-133.4007647 stress="-0.0009162334045712222 0.00025177845236474443 -0.0002389844072302169 0.00025177845236474443 -0.0018633885061369135 0.0004024977593781151 -0.0002389844072302169 0.0004024977593781151 -0.002732065168829107" free_energy=-133.4007647 pbc="T T T" +C 12.53343420 10.96045620 10.72929660 -3.26856424 0.65022723 -0.88475724 +C 13.72731280 10.16205080 10.86860300 2.31356449 3.77920522 1.45411819 +C 11.20495980 10.12573620 10.82687460 0.22226583 3.87434578 -3.62258702 +C 15.07160280 10.96259700 10.81587940 -5.16897155 0.34413786 -0.55856058 +C 8.19294900 8.55826460 9.01819920 -7.95589648 -1.98611184 -4.94456556 +C 7.30219140 7.45283640 9.47571480 -0.47894975 0.30276736 0.65923908 +H 12.40832800 11.73181580 11.44389380 0.21245577 1.04740866 1.34479050 +H 12.47178440 11.51007960 9.79397360 0.19382236 0.12779083 -0.75540395 +H 13.73542400 9.45428520 10.18754180 0.21664914 -3.81771884 -3.69313956 +H 13.68774340 9.70595960 11.78121460 -0.00885532 -1.62585942 2.89224515 +H 11.23051220 9.41909020 10.04957980 0.05429176 -1.45721260 -1.44250555 +H 11.19169240 9.63969200 11.68787440 -0.41156674 -2.14523647 4.28587484 +H 15.10978100 11.44602080 9.90187240 0.34453534 1.06669113 -2.29883157 +H 15.03971860 11.71213960 11.52471980 0.06218760 1.75946157 1.94803449 +H 15.85107900 10.38421280 10.94244060 4.22262548 -3.14506044 0.69159544 +H 9.84933520 11.24260560 9.91220320 -0.51421765 2.64071294 -6.22447316 +H 8.41514620 8.42828240 7.97173620 0.54215073 -0.11642943 -0.67374778 +H 8.96011700 8.69246220 9.51908500 7.59562226 1.20156918 4.95444109 +H 7.03769200 7.54935820 10.51418880 -0.11528980 0.22099247 0.79395522 +H 6.36318060 7.33728440 8.95576860 -0.40098724 0.34257712 -0.60098709 +H 7.79374760 6.53116180 9.38593840 1.05643178 -1.64501798 -0.20863568 +N 7.48175340 9.83392400 9.02344720 -2.62575254 0.14032513 2.07579296 +O 9.95817060 10.88277940 10.70426580 1.55255700 -3.14336910 6.86501087 +O 8.01125120 10.76428080 8.50456660 2.74341477 2.89335431 -2.40243440 +O 6.39332340 9.99847900 9.60526960 -0.38352302 -1.30955066 0.34553132 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=3.0 energy=-134.61983801 stress="-0.0005279601069060863 -8.793385084451733e-05 0.0005924067781778482 -8.793385084451733e-05 -0.001265827040334254 0.00020105126102711385 0.0005924067781778482 0.00020105126102711385 -0.002159501958200088" free_energy=-134.61983801 pbc="T T T" +C 12.35188380 11.10125800 10.67567320 -0.06800358 -4.15544457 -2.64298801 +C 13.53146240 10.12230420 10.93741320 -0.61821478 2.65642710 1.76232009 +C 10.98706560 10.37416700 10.74169540 0.78794242 3.04988177 -1.77204388 +C 14.88066680 10.79508900 10.83321600 -0.83364370 0.14841013 1.25014213 +C 7.03317600 9.86455200 9.70094900 0.86200779 2.50429047 -2.74780342 +C 6.51054340 10.53436900 8.40260580 -2.17376813 -3.92327418 3.35735025 +H 12.36806520 11.87222260 11.31148700 0.05877539 3.22196557 2.70572698 +H 12.47729020 11.48173140 9.65706420 -0.01552861 0.25565236 -0.29254404 +H 13.47531380 9.33475160 10.29470260 -0.21851014 -2.47187522 -2.22166165 +H 13.38500260 9.69054140 11.92558600 0.08954873 -0.13713757 0.56798737 +H 10.96194620 9.54692460 10.09764860 0.08281275 -1.57557445 -1.21129198 +H 10.80176920 10.04958380 11.69812600 -0.70982187 -0.74044050 2.61222110 +H 15.03723300 11.20614760 9.87814980 0.22595976 0.69477887 -1.63076216 +H 14.96809260 11.60347420 11.56042040 0.02800714 0.30264629 0.21102122 +H 15.67067480 10.11571500 11.03205760 1.04870627 -0.91938896 0.23934987 +H 10.03610780 11.56454840 9.53811580 0.96366202 1.70619773 -5.38511644 +H 6.35350820 9.33958120 10.24428720 -2.42623257 -1.52731540 1.55448426 +H 7.48894760 10.59158660 10.33841120 0.45164121 0.83329180 0.72906221 +H 7.19795600 11.01531040 7.88828900 3.46421934 2.31909989 -2.46456729 +H 6.01752500 9.77198420 7.82682640 -0.06424503 -0.57537580 -0.78486088 +H 5.73136360 11.14358300 8.71148400 -1.64162448 1.80585519 0.59504447 +N 8.10601940 8.94694580 9.43956920 0.84158281 0.35594525 -2.04525087 +O 9.90789140 11.28364740 10.37010580 -0.86272396 -2.05250790 5.81095818 +O 8.40288000 8.15316420 10.27173900 0.31900094 -2.80280367 4.04132549 +O 8.73903220 8.98682220 8.39270680 0.40845026 1.02669580 -2.23810298 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=3.0 energy=-134.20034413 stress="-0.0012181163765986717 0.00023851758603816474 -0.0004044286388828075 0.00023851758603816474 -0.0016149482999621113 -3.344693044718282e-05 -0.0004044286388828075 -3.344693044718282e-05 -0.0010743919413456968" free_energy=-134.20034413 pbc="T T T" +C 12.66234360 11.23578780 10.86441940 -0.96275501 2.00059313 -1.20910141 +C 13.74084860 10.36328040 11.11812160 4.58298318 -1.52769647 1.61234165 +C 11.36622480 10.61069520 10.88167320 -3.72368421 -0.37430067 1.65742270 +C 15.22203160 10.93482960 10.97686740 -6.11213577 4.27746402 -0.70099625 +C 7.98827860 9.75242680 8.74391980 0.54773272 -3.11635352 -2.39885545 +C 9.06375400 8.80521040 8.12533200 0.26537259 3.01597031 5.75611911 +H 12.63533020 12.04554420 11.52727420 0.13619689 1.64580878 1.43120780 +H 12.76925300 11.68770960 9.89623220 0.28638469 0.54656289 -1.17258123 +H 13.73952140 9.50437320 10.51498620 -0.31939373 -1.52839885 -1.39881129 +H 13.70707660 9.92982800 12.11219980 -0.29192784 -0.08484282 0.77691111 +H 11.28155380 9.79249600 10.23220800 0.17440278 -1.52806236 -1.53629021 +H 11.07632920 10.15802760 11.86197540 0.38267225 0.40009814 -0.11767892 +H 15.29143940 11.31902400 9.97399220 0.36620022 0.21776645 -0.85148452 +H 15.27455900 11.82445100 11.62183160 0.29591715 -0.02013821 0.15653058 +H 15.94387500 10.31673560 11.16744180 4.13528223 -3.95631611 1.24658526 +H 10.45738900 12.05839800 9.90971720 0.59559001 1.54189038 -1.73866497 +H 7.53239760 10.33185520 7.99617380 -0.65426916 1.16112748 -1.15693296 +H 8.32270980 10.34521780 9.50889520 1.29162985 1.62729680 2.16022737 +H 9.49424260 8.22714660 8.94903100 -0.04588563 -0.33228073 -0.05562314 +H 8.74726900 8.23226140 7.40250900 -2.00912103 -3.15902917 -3.99085596 +H 9.81704120 9.44146340 7.81159080 1.87305138 1.37724857 -1.05533976 +N 6.89358860 8.96249060 9.29115160 0.78352540 -2.03089698 1.40435405 +O 10.18889500 11.47598500 10.58700360 0.42564868 -1.62267721 1.83220731 +O 5.77961140 9.38797220 9.25174600 -3.48718126 2.40407417 -0.83652586 +O 7.10823200 7.88336620 9.85593520 1.46376362 -0.93490802 0.18583498 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=3.0 energy=-134.39634599 stress="-0.0014351057618428584 0.0004083696463335636 0.0005996930847238588 0.0004083696463335636 -0.0012085864098011435 0.00017826950305727492 0.0005996930847238588 0.00017826950305727492 -0.001548538767692896" free_energy=-134.39634599 pbc="T T T" +C 12.56909300 11.10256580 10.70396120 1.02419413 -2.12925032 -0.10078856 +C 13.73180760 10.15325540 10.85068140 1.98845275 0.72840848 -1.71797003 +C 11.28862700 10.41235220 10.80809100 -2.39694465 -0.52023951 -0.41097069 +C 15.17022060 10.81348200 10.78738760 -8.03523303 5.21338009 0.58037164 +C 6.79331440 8.42168460 9.30759460 -0.00105991 0.88952751 1.68207149 +C 7.38142120 7.69898700 8.19423740 0.74541509 0.68396672 0.09483140 +H 12.60966520 11.84249600 11.41949140 0.16123076 1.96295049 1.95351328 +H 12.61999820 11.55364480 9.78050200 0.17561317 1.42335186 -2.49867136 +H 13.72144240 9.35532300 10.09957860 -0.25346283 -0.08854981 -0.36070061 +H 13.67921860 9.65596420 11.75095000 -0.30449495 -1.30623067 2.51501835 +H 11.07524500 9.69483600 10.00961040 0.40020979 -0.19972074 -0.51788967 +H 11.20420740 9.82403000 11.69780280 0.26502465 -0.64024493 1.19168771 +H 15.22597320 11.32084760 9.87294260 0.43258650 0.78613638 -1.80436006 +H 15.16267720 11.63665500 11.54350840 0.30545529 -0.44351478 -0.11452948 +H 15.88683480 10.22609840 10.91914980 6.20537364 -5.29956834 1.20046856 +H 9.55668740 11.16684280 10.13232660 0.00327781 -0.12672318 -0.26764051 +H 6.96923020 7.96617200 10.29886340 0.14550321 -0.02540036 -0.12937659 +H 5.72623920 8.58243840 9.26655560 -0.58619505 0.13747653 -0.24200760 +H 7.17839840 8.16061980 7.27242940 -0.31541437 0.83964169 -1.55286872 +H 8.43705200 7.60482720 8.28809240 1.20629400 -0.09169267 0.13756551 +H 6.97926300 6.74843120 8.15325640 -0.96958774 -2.41762204 -0.08791160 +N 7.37865500 9.85814240 9.50029620 -3.95012774 -4.74888300 0.48193539 +O 10.17694000 11.32139520 10.86079520 0.08201453 0.67822063 0.37986334 +O 6.74213160 10.53874220 10.22700280 -2.35241825 3.01626736 2.93733488 +O 8.36458100 10.12887940 8.94979420 6.02429320 1.67831259 -3.34897609 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=3.0 energy=-146.02418597 stress="-0.0008175276639263268 -0.00019001335186628134 -0.0004051823073512671 -0.00019001335186628134 -0.0031096179443139706 0.0016398653094114603 -0.0004051823073512671 0.0016398653094114603 -0.00192430616573381" free_energy=-146.02418597 pbc="T T T" +C 10.37587020 10.47834360 7.59542700 -2.06241688 -6.69288574 7.95789007 +C 11.31653080 9.35711320 7.39970220 0.92898282 -0.13325059 -0.63499493 +C 8.92034660 9.92314000 7.73852460 0.68476878 1.26237207 -0.66954576 +C 12.72589500 9.76016600 7.32175200 2.37484081 1.48012375 -0.01385443 +C 9.08968000 10.23490960 13.29972660 2.05912048 -1.15920242 -2.14243762 +C 10.27979700 9.65295760 12.43152720 -2.19627543 1.73623045 -0.32685733 +C 9.39024680 10.41935620 14.71348660 -2.46274470 1.95122883 -1.03119962 +H 10.61682620 10.88198240 8.59906700 -0.03417617 0.39372037 -0.22996401 +H 10.44664080 11.13459840 6.94585300 0.59307528 6.46429522 -6.44003348 +H 11.14414840 8.82895180 6.50993840 -0.81104913 -0.84739166 -1.91812206 +H 11.29019620 8.58814960 8.11592480 -0.67197829 -0.99055578 1.69556187 +H 8.61161580 9.55118440 6.75757600 -0.29576013 -0.16334884 -0.40983600 +H 8.87404700 9.06509540 8.41443440 0.00659781 0.13476220 0.34513064 +H 12.93784700 10.53363440 6.57114540 -0.25690383 0.17265666 -0.32694586 +H 13.10480760 10.22097380 8.23849580 -0.14839345 0.14100867 0.51954861 +H 13.48480340 9.00454660 7.10942680 -0.21733620 -0.69832900 -0.12046650 +H 8.01662640 11.59332760 7.70105340 0.03941233 10.74756401 -8.45940339 +H 8.79736240 11.08246520 12.76795640 -0.52363422 2.30102365 -0.62486281 +H 8.28634140 9.60075600 13.11652620 -1.83502409 -1.72853832 -0.04330590 +H 10.56285980 8.77961860 12.86705760 1.13337036 -2.90798581 1.51239400 +H 11.10194940 10.31856320 12.49475040 1.16436119 0.97976917 0.04983358 +H 9.61351040 9.56026380 15.17461520 0.87340602 -3.56210108 1.97881291 +H 10.16514720 11.07257220 14.81541180 2.60649099 2.03216405 0.51307080 +H 8.54438000 10.88687820 15.19564040 -0.55711278 0.16107179 0.56671718 +H 9.65651960 10.09997260 10.58275720 -1.44030577 3.69791510 -2.11497394 +H 9.33525060 8.65785020 10.92549840 -1.03501076 -1.45879684 0.05026103 +N 10.01950980 9.35941360 11.03806780 2.18496336 -2.02334926 1.61539619 +O 8.02148100 10.94359860 8.19953140 -0.10126839 -11.29017066 8.70218674 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=3.0 energy=-146.82009908 stress="-0.00027105447948875725 5.460995926673305e-05 -0.0006564849320262906 5.460995926673305e-05 -0.0016108661033334185 0.0002972967236047688 -0.0006564849320262906 0.0002972967236047688 -0.0027406989547803045" free_energy=-146.82009908 pbc="T T T" +C 10.27822720 10.39049060 8.01597300 -2.60956238 -6.21884405 -6.30046886 +C 11.26498300 9.24051820 7.51113760 0.44185538 6.46431177 -3.40910613 +C 8.83574580 9.79639780 8.06709020 2.36245431 2.64554127 4.32522855 +C 12.70413640 9.89167620 7.37013800 -2.07273540 -4.21472674 1.06914507 +C 9.84509100 9.59358140 11.91584780 1.77728618 -2.01817128 -0.73662741 +C 9.68906880 10.36688980 13.14522260 -0.02417298 -0.25378074 1.11035190 +C 11.32206560 9.48100640 11.42393740 -2.66794214 0.41481376 1.88637632 +H 10.55868920 10.73622100 8.84806940 2.09828205 2.67600754 6.91968554 +H 10.24735180 11.13908900 7.30162620 0.22805613 1.89324242 -1.69120385 +H 10.97745880 8.96794260 6.49042820 -0.34767726 -0.28340162 -0.08982464 +H 11.20625360 8.45026080 8.09854220 0.10643931 -3.85493927 2.98698541 +H 8.50007820 9.46167600 7.19446280 -1.32427088 -1.45705230 -4.21073491 +H 8.84577760 8.99091620 8.77175860 -0.07841370 -0.94055957 0.61857897 +H 12.78634180 10.69654220 6.76022780 -0.07600983 2.56652191 -2.11354401 +H 12.99393220 10.11712520 8.33185380 0.93968086 1.01486026 2.48546841 +H 13.36401020 9.10096620 7.07812960 0.84793970 -0.55306084 -0.63635140 +H 7.85418680 11.47838160 8.06744040 -0.16782495 1.54890492 -1.20359862 +H 9.42150480 8.57762280 12.02225600 0.10981059 -0.06534560 0.18638469 +H 9.29500460 10.00961480 11.13740600 -1.36345417 1.13469751 -1.66489584 +H 10.09742100 11.33270620 13.02229540 0.81926547 1.57012993 -0.28249205 +H 10.26418880 9.92031740 13.95093560 0.41830789 -0.30087056 0.44775084 +H 11.74179700 10.41528580 11.24580020 0.86184325 2.02216237 -0.37961962 +H 11.87369900 8.98676720 12.15209300 1.39872662 -0.91540030 1.73112625 +H 11.39489700 8.89997200 10.59136920 0.08656438 -1.67324756 -2.80177483 +H 7.90807580 9.69550180 13.83197160 -0.43080105 -1.33941485 0.48990118 +H 7.76405560 10.97517800 12.96121660 -0.58046449 0.82795262 -0.96246852 +N 8.36346660 10.55653620 13.63692500 -0.40996724 0.59614470 0.95230610 +O 7.92650620 10.74160860 8.64264260 -0.34321566 -1.28647568 1.27342145 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=3.0 energy=-146.59778181 stress="-0.0007875625843110543 -0.00023169061087325535 -0.0006215230000689823 -0.00023169061087325535 -0.0014795392151062403 -5.109366778746595e-05 -0.0006215230000689823 -5.109366778746595e-05 -0.0030358173043190124" free_energy=-146.59778181 pbc="T T T" +C 10.26954580 10.35045780 8.12756640 -1.07055285 -2.96177813 -3.61013390 +C 11.25284240 9.24654020 7.54861280 1.65274373 3.75454461 5.87573014 +C 8.80543520 9.89564160 7.88027700 1.98217267 3.20656514 3.58551987 +C 12.72187140 9.77852640 7.72830000 -2.01241331 -2.81510092 -2.51701815 +C 9.61014100 9.17290560 12.52434480 1.74647276 4.55998093 4.56503417 +C 9.92612500 10.73202020 12.35416360 -1.89426288 -3.32914283 -4.08924568 +C 8.99223000 8.54403980 11.49076740 -2.70731289 -1.62382079 -4.50332565 +H 10.42088700 10.60193120 9.11153740 0.52522003 0.26103129 2.68236604 +H 10.41524720 11.20747180 7.54410140 0.33402154 1.87662722 -1.01034639 +H 11.04503200 8.94980500 6.62894000 -1.00969203 -1.17571531 -4.44411849 +H 11.15493080 8.44823640 8.23384240 -0.21128871 -1.58301568 0.69755934 +H 8.59396540 9.78543040 6.91332440 -0.79420446 -0.26536056 -4.48695406 +H 8.65436480 9.00011840 8.33333200 -0.44689408 -3.10873829 1.53216594 +H 12.87066540 10.54927160 7.05285380 0.46229827 1.92954024 -1.52396159 +H 12.94747220 10.10397940 8.66019680 0.45331749 0.99402398 3.27818630 +H 13.40745420 8.99174480 7.45650340 0.61814864 -0.53083661 -0.11064019 +H 7.98228440 11.61673480 8.19255460 0.29639575 2.74033657 -1.06389901 +H 10.52743740 8.76089800 12.78058000 2.33331355 -1.20243447 0.42459633 +H 9.07385900 9.11255660 13.46977200 -0.62290263 -0.08168288 0.46814878 +H 8.97188280 11.17106520 12.15046640 -1.10596788 0.67067159 -0.15492524 +H 10.43939060 10.80266820 11.37198040 0.12413590 0.08988247 0.07467611 +H 8.06136840 8.98038640 11.16148620 -0.76305345 0.69725475 -0.08677372 +H 9.55107500 8.47944560 10.57835960 0.89979446 0.13852867 -0.87739117 +H 8.71438300 7.54653200 11.66279120 -0.34668414 -1.92199756 0.63189861 +H 11.51368160 11.05002280 13.47890900 0.57366190 -0.04094392 -0.18759215 +H 10.16232460 11.38749580 14.17244560 -1.18746679 0.19351488 1.83187331 +N 10.58863980 11.42250900 13.29009740 2.96831112 1.85152855 1.89369643 +O 7.87596740 10.76425000 8.52890000 -0.79731170 -2.32346293 1.12487400 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=3.0 energy=-146.85230043 stress="-0.0014990991996879349 8.422826063497132e-05 -0.0005159164409647089 8.422826063497132e-05 -0.0015958160584838314 8.198498111551024e-05 -0.0005159164409647089 8.198498111551024e-05 -0.0025026165829319783" free_energy=-146.85230043 pbc="T T T" +C 10.27581800 10.31713680 8.13560660 -0.01740177 -0.81936705 -2.45732681 +C 11.29668260 9.27265600 7.61320480 0.68345067 2.19141038 1.98437910 +C 8.86273040 9.81425000 8.39403560 4.60080960 -3.55659864 -2.47031169 +C 12.74844640 9.84711780 7.57600040 -1.10707965 -3.29642567 2.23429566 +C 9.64622920 9.21250160 12.22437340 4.53887715 2.90876908 1.52977333 +C 9.69126920 10.79205780 12.31955900 0.95216548 -1.92770158 -1.14078197 +C 10.89164320 8.60589840 11.60025640 -2.38159293 1.43330431 1.16457535 +H 10.64450640 10.73389980 8.99630680 1.07861870 1.11499112 2.66961411 +H 10.26127260 11.14933160 7.41923160 -0.19508328 0.23056146 -0.29034183 +H 11.02595580 8.94026440 6.67773320 -0.75035070 -0.85074020 -2.54537602 +H 11.25232300 8.42703800 8.26849840 0.14551167 -0.90039357 0.65919477 +H 8.51681440 9.41442860 7.47176400 -0.76846028 -0.61209377 -1.65930498 +H 8.95991420 8.94886740 9.00924780 0.11486458 -1.14313940 0.96847978 +H 12.84965840 10.63702720 6.94571480 0.31436735 2.53709729 -2.06174457 +H 13.04047940 10.12551300 8.59009780 0.07337406 0.31538633 0.24763227 +H 13.43175160 9.03440480 7.30478520 0.19047078 0.01734561 -0.28953078 +H 7.95672360 11.40293000 8.47689140 -0.50843855 2.98593011 -1.70070214 +H 9.57820120 8.87119060 13.21038380 -0.27715473 -0.78804543 1.99847058 +H 8.83301600 8.95157240 11.74996160 -4.58398809 -1.51252151 -2.78352914 +H 9.75158340 11.13349880 11.28531680 -0.40062887 0.44776684 -0.34111923 +H 10.65054100 11.05614740 12.70725140 1.07548011 0.30497716 0.71850455 +H 11.04324980 8.95296760 10.65766920 0.40546985 1.24228801 -3.21356530 +H 11.74956980 8.80449100 12.11633380 2.50367788 0.76821451 1.83660667 +H 10.82035140 7.59679880 11.52790580 -0.36896640 -3.49079293 -0.18083948 +H 8.59832100 11.09429500 13.93984700 -0.26050700 -1.20782385 3.47111626 +H 7.84390180 11.25182200 12.58415700 -3.36395604 -0.37016325 -1.43249628 +N 8.65800340 11.42260180 13.04924040 2.16676033 2.19071877 -1.64560005 +O 8.05873280 10.63064100 8.95667340 -3.86028993 1.78704587 4.72992784 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=3.0 energy=-146.32249526 stress="-0.0005538633996275076 -0.00045698323174533245 -0.0004796053568777678 -0.00045698323174533245 -0.0021866698306024866 0.0009860377498275875 -0.0004796053568777678 0.0009860377498275875 -0.0025202465618202586" free_energy=-146.32249526 pbc="T T T" +C 10.25820180 10.31845640 8.12178220 -0.10086858 -3.91054098 -0.04685577 +C 11.32552240 9.22998700 7.83287180 0.70820058 3.72129729 -0.42359831 +C 8.87396960 9.70855920 8.32805680 -0.36793148 8.07268802 -7.84769392 +C 12.75120960 9.82116940 7.71209940 -1.14413020 -1.05605496 -0.59655465 +C 9.09855740 10.35904680 12.62807060 4.17465649 0.97888426 -0.42643368 +C 10.30693660 9.63552500 11.93718140 -0.63838467 0.72701994 5.41064366 +C 8.99741480 11.72119080 12.11566860 -0.82584913 0.58834898 -2.76602154 +H 10.53950500 10.80509400 8.96772140 0.81713109 1.57884249 3.06636797 +H 10.28657940 11.03645940 7.39318020 -0.23640368 1.90237227 -2.44265251 +H 11.07848500 8.78667840 6.93467980 -0.59413088 -1.29814894 -2.31858515 +H 11.29594960 8.51082780 8.55666720 -0.02503222 -2.17069358 2.30689351 +H 8.55503220 9.29028640 7.34326760 -0.00589904 -0.23225104 0.40583020 +H 8.87726960 9.05179640 8.98180620 -0.34712249 -6.15020006 6.60677036 +H 12.81094720 10.56711800 6.93899220 -0.06288977 0.58376772 -0.61066807 +H 13.04398340 10.26792440 8.61896160 0.52441460 0.71678719 1.48409576 +H 13.46746520 9.04706660 7.46292860 0.37788887 -0.40797223 -0.07083339 +H 7.87688360 11.40403500 8.08832880 -0.08930613 6.38732521 -6.54230622 +H 8.25386220 9.84110000 12.47109240 -3.35693773 -2.17343088 -0.60025360 +H 9.29223960 10.42399320 13.67647240 0.21195430 -0.32029353 1.23142242 +H 11.21501220 10.17136800 12.15987380 0.58285501 0.76870862 -0.04055423 +H 10.17979460 9.61311020 10.95807680 -0.65565720 -0.03602325 -4.82721007 +H 9.83982080 12.33569300 12.21643660 1.96498195 0.73190898 0.39256474 +H 8.75844060 11.77950320 11.02021100 0.12693270 -0.36365629 0.40674244 +H 8.24232220 12.29632260 12.54011740 -1.89359376 1.04826724 1.17108734 +H 9.76233660 7.73638220 12.28516520 -2.17547598 -1.60071577 -0.75955872 +H 10.69478540 8.22686840 13.43255020 0.16836030 0.57689556 -0.53659337 +N 10.52241760 8.32206260 12.41451080 2.32148187 -0.93641676 1.35720172 +O 7.91813500 10.78210920 8.67090560 0.54075516 -7.72671549 7.01675307 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=3.0 energy=-146.98085307 stress="-0.0008516863074176248 -0.0006340430554359017 0.0005148463342250762 -0.0006340430554359017 -0.0019070592781926582 0.001114290014485774 0.0005148463342250762 0.001114290014485774 -0.0016956352718737664" free_energy=-146.98085307 pbc="T T T" +C 10.33801960 10.50085680 8.09740540 0.18473740 -4.10590340 3.89651231 +C 11.29570340 9.32027220 7.78340860 -0.58603841 1.25645353 -1.22979935 +C 8.90614160 10.04424640 8.26520100 0.20437948 0.75646172 -2.02496717 +C 12.72783340 9.79028400 7.55386940 -1.71151940 -1.12778875 3.94472147 +C 9.95669500 9.15919980 11.96570460 1.30603482 1.77554138 2.57246745 +C 9.58742100 10.57511300 12.54296460 -7.25223796 -5.84297767 1.05919215 +C 11.17581720 8.60376820 12.68925800 -1.09104594 0.11490959 -1.53997100 +H 10.64641160 10.92845880 9.06733740 0.07671282 0.16634394 -0.01857027 +H 10.40655660 11.20347540 7.40956240 0.36569335 3.57338234 -3.55881527 +H 10.92123560 8.81452860 6.87856120 0.01013953 -0.04405280 -0.16117254 +H 11.22141660 8.58851500 8.55500260 0.09811475 -0.73394896 0.99221598 +H 8.50912180 9.64806260 7.31216500 0.08357579 -0.06279281 -0.26439102 +H 8.79031120 9.27742340 8.94956700 0.16297373 -1.97715302 1.66214000 +H 12.81166480 10.45003540 6.80723960 0.29747677 2.72331957 -3.07978301 +H 13.09876500 10.23433500 8.48670800 0.07269755 0.33042389 0.05818750 +H 13.34165880 8.97845000 7.39687620 1.64523680 -2.09132684 -0.67893564 +H 8.07055960 11.75414600 8.20026780 0.01076573 3.53656144 -2.64237393 +H 9.15154180 8.47588540 11.98736380 -1.31286360 -0.76271177 0.23829423 +H 10.21341320 9.32214060 10.98797480 0.63477965 0.27985617 -3.04695111 +H 10.29742940 11.22317200 12.47461940 4.54175804 4.26053246 -0.70909605 +H 9.34316460 10.39114780 13.62334600 0.47050677 0.34057810 -0.35042305 +H 11.99438180 9.25655900 12.68279260 1.44286088 1.40414438 -0.18478432 +H 10.97087280 8.40845960 13.67904420 -0.66346076 -0.50827723 2.67285025 +H 11.51328820 7.69707280 12.26618260 0.46043436 -1.41684966 -0.73508283 +H 7.56140880 10.51801540 12.09810820 -4.43456507 -3.91220504 1.09323067 +H 8.39308300 11.22384500 11.02248000 0.07666427 0.51137682 -2.47283389 +N 8.27598080 11.08163240 11.97732180 5.81670186 3.75306711 1.39736893 +O 8.05484240 11.03705940 8.74870740 -0.91051318 -2.19696447 3.11076952 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=3.0 energy=-146.58901436 stress="-0.0004019478512165792 -0.00012010946078086725 -0.00023750912044265927 -0.00012010946078086725 -0.0024790687358905196 0.0016943808034375733 -0.00023750912044265927 0.0016943808034375733 -0.002547254944939963" free_energy=-146.58901436 pbc="T T T" +C 10.28437240 10.36905560 8.14321200 -0.23079163 -3.22680694 0.28156342 +C 11.28292420 9.27232760 7.68655700 0.92688952 6.40470170 -2.75043985 +C 8.84761060 9.88967620 8.20233820 0.61678194 1.48476880 -0.06994389 +C 12.74003540 9.86843320 7.59221540 -2.82299807 -2.88147339 4.24498023 +C 9.10263380 10.19180500 12.40361380 -1.76727291 0.99504596 1.53790206 +C 10.47058020 9.63663920 12.38938180 -0.11097829 0.47649127 -2.86109824 +C 8.92132760 11.37896580 13.40366680 -0.63491818 -1.57166249 -1.24322923 +H 10.57061000 10.70806700 9.08649200 0.55386564 0.64784104 2.14608204 +H 10.34838560 11.18309880 7.53576360 0.25494252 2.57475921 -2.20045955 +H 11.00954620 8.98640100 6.70854040 -0.50459489 -0.63026777 -1.56898082 +H 11.22941400 8.49060640 8.25835620 -0.06076006 -4.70718798 3.62756669 +H 8.54724520 9.57398980 7.23398880 -0.54495489 -0.36395533 -1.48583876 +H 8.79398840 9.02877160 8.80337240 -0.34249367 -1.28146342 1.30510362 +H 12.83543520 10.64732860 6.99194880 0.22578781 3.74579968 -2.88857354 +H 13.04757160 10.11522360 8.61152920 0.13490542 0.39936425 0.21183507 +H 13.36614860 9.10537880 7.31686680 1.90977379 -2.04985405 -1.04655773 +H 7.94829920 11.54469920 8.24381920 0.03057951 10.45661371 -7.44289611 +H 8.76321220 10.54165900 11.45730820 -0.01758549 0.34996857 -1.41912199 +H 8.35685240 9.42687040 12.65895300 -0.01443542 -0.33450186 0.21497532 +H 10.74994140 9.33534260 13.32963600 0.87885702 -0.89610277 2.62984985 +H 11.14109980 10.43203160 12.08214380 0.58705425 0.46373238 0.00298835 +H 9.13612560 11.04071940 14.37440940 0.47586830 -0.48188550 1.77225471 +H 9.57166020 12.16975900 13.16927520 1.11341991 1.37284549 -0.41548620 +H 7.91052940 11.75831960 13.43116540 -0.62693905 0.17161026 -0.21142054 +H 10.44225060 8.76671040 10.55949480 -0.75006987 1.22845977 -3.42282399 +H 10.12193640 7.79315860 11.67473820 -1.78265163 -2.66586805 0.98480087 +N 10.68118740 8.53932060 11.45220260 2.64103272 0.89480555 2.38795498 +O 7.94921520 10.86976900 8.71823220 -0.13831428 -10.57577810 7.67901323 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=3.0 energy=-148.10345975 stress="-0.0005691815360185788 5.896233210095785e-05 -2.6093059564884647e-05 5.896233210095785e-05 -0.0011534311860556643 6.420849528351825e-05 -2.6093059564884647e-05 6.420849528351825e-05 -0.0009378105949703296" free_energy=-148.10345975 pbc="T T T" +C 10.37006840 10.38324700 7.68562100 0.73748412 -0.06998147 -1.78905725 +C 11.34206000 9.26928060 7.37112520 1.14930812 0.86679361 0.44118431 +C 8.98291440 9.95141540 7.73731400 -1.99598414 -0.00380416 -1.80550513 +C 12.82532560 9.71225080 7.37369620 -2.06722163 0.91998077 1.18103479 +C 10.03429460 10.46509240 13.17380880 0.03580847 1.13012774 1.37182785 +C 9.40177060 9.32014840 12.41700160 0.27046738 2.51327102 0.10468438 +C 9.62683540 10.59207380 14.68288080 -1.10450742 -2.90507965 -2.65288287 +H 10.58579800 10.82129000 8.59694560 0.80037915 1.03922432 2.37876475 +H 10.45966580 11.18935060 6.95670660 0.18789863 0.36583434 -0.44334006 +H 11.10857040 8.83801060 6.43136120 -0.35067870 -0.58410556 -1.34770233 +H 11.21835700 8.49376460 8.09555900 -0.17752556 -0.89606725 0.80840144 +H 8.57950100 9.61741920 6.76403780 0.37617302 -0.03954046 -0.44092454 +H 8.82658140 9.12780540 8.34434240 0.11035754 -2.12771414 1.60167358 +H 12.95365800 10.51050520 6.68259340 0.28729346 0.87886349 -0.98112136 +H 13.07347000 10.13600840 8.35328400 0.15423880 -0.06895792 0.23679652 +H 13.48420160 8.93560440 7.15005100 1.24544261 -1.53853659 -0.42874234 +H 8.04198940 11.68521580 7.72816980 0.02473108 -0.25787744 0.14960448 +H 11.12183300 10.39480640 13.13663680 0.47006348 -0.18762592 -0.17117272 +H 9.79496520 11.41867340 12.68730660 -0.12063105 0.16142480 -0.24880260 +H 8.34970460 9.37787880 12.48763080 -1.69635180 0.11776195 0.20268398 +H 9.68034180 8.44817900 12.85710000 0.85134591 -3.03109103 1.64459080 +H 8.55393400 10.69256820 14.72035780 -0.78508779 0.35516304 0.18578456 +H 9.81806760 9.62879360 15.15744980 0.28767167 -0.21304056 0.39805311 +H 10.08350860 11.35006540 15.19105660 1.40898037 2.23485390 1.38572493 +H 10.75846620 9.23506660 10.87204720 -0.49063755 -0.17449625 0.38088683 +H 9.40225780 10.03463940 10.50601100 -0.25234504 -0.02173598 0.17984092 +N 9.73619960 9.23706180 11.05840240 1.11005766 0.03795998 -2.78429795 +O 8.04620440 10.86369600 8.26332240 -0.46673080 1.49839543 0.44201193 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=3.0 energy=-146.94499162 stress="-0.00016482508018881211 -0.00016067670483885767 8.974523665699468e-05 -0.00016067670483885767 -0.0017850690197763245 -0.00016821359549325416 8.974523665699468e-05 -0.00016821359549325416 -0.002596217680372234" free_energy=-146.94499162 pbc="T T T" +C 10.33218360 10.26707880 8.03890260 -2.31643510 -0.23123507 -1.19130425 +C 11.34305980 9.19841540 7.75347460 1.90988720 3.65645025 3.39795911 +C 8.84315480 9.77466300 8.05614400 2.75877975 -0.58671766 -1.51272082 +C 12.78226600 9.84532940 7.84120160 -1.59099755 -3.77955867 -4.43214196 +C 9.00765860 10.08794860 12.67295400 -1.58674576 -1.00797628 -2.42372431 +C 10.31839140 9.92608280 12.07644080 3.22770092 -0.81444964 0.20473994 +C 8.06774340 10.92786240 11.78691120 1.29936324 2.56586877 6.30692726 +H 10.45937340 10.79591540 8.93765960 0.66057744 0.59218343 1.77957187 +H 10.35987400 11.04189620 7.29297500 0.22471793 0.69991174 -0.92783060 +H 11.15229300 8.71620280 6.89315560 -0.46706150 -1.79514052 -3.38498688 +H 11.29013240 8.54267020 8.56823780 -0.13449273 -1.70428732 1.30159844 +H 8.67354320 9.24031700 7.12353480 -0.23629744 -0.28020278 -0.76744981 +H 8.77778800 9.05380420 8.79560060 -0.22812562 -1.83184580 1.89380164 +H 12.87180900 10.53451020 7.03371460 0.20835844 1.01170844 -0.77760474 +H 13.01429440 10.27116820 8.70484040 0.73765478 1.91267098 4.11191076 +H 13.50855880 9.04351200 7.61542580 0.12897969 0.13569017 0.19086552 +H 7.94950320 11.36888280 7.73965020 0.18676762 4.10921671 -3.40176657 +H 8.58911380 9.10462640 12.80928340 -0.53277769 -0.88426534 0.10592600 +H 9.14107260 10.44933140 13.61474120 0.01047485 1.59044117 3.05478011 +H 10.81448440 10.86625820 11.88829820 0.22627050 0.91945660 0.08674525 +H 10.29356980 9.50062760 11.11435820 -0.46560618 -0.79905293 -1.72378399 +H 8.48805800 11.94988960 11.77330080 -0.00571273 -0.01557332 -0.41369145 +H 7.92368700 10.59685900 10.88302160 -0.79777083 -2.00867165 -5.16410324 +H 7.13825680 11.05850400 12.34151420 -0.53720785 -0.12372149 -0.15188403 +H 11.04862800 8.21246980 12.92204460 -1.53707314 -4.08372732 0.70633730 +H 11.53943240 9.51267100 13.68243280 0.21456269 -0.01473146 0.45122676 +N 11.37655800 9.08385640 12.77765020 0.48493851 4.67958598 -1.05699714 +O 7.88785660 10.69504980 8.32110360 -1.84272942 -1.91202698 3.73759984 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=3.0 energy=-146.84386552 stress="-0.0008885302353801518 -2.9395804050918777e-05 -0.00017870951696763148 -2.9395804050918777e-05 -0.002075538418691673 -7.610615984342293e-05 -0.00017870951696763148 -7.610615984342293e-05 -0.001970563500310939" free_energy=-146.84386552 pbc="T T T" +C 10.13171480 10.23797280 8.03606920 3.81688284 0.46744951 -0.35729016 +C 11.26059880 9.18393100 7.66044740 1.11425397 3.86838559 5.91805475 +C 8.79248080 9.72532700 8.12984580 -0.52278613 1.94052754 0.98036113 +C 12.69640840 9.82349300 7.61057920 -1.87486171 -3.33958460 2.29077898 +C 9.80054760 9.70634240 13.15068440 0.91212582 0.98008524 -1.72659692 +C 9.86116160 10.27085580 11.68325860 -1.73841543 3.72166768 3.73545710 +C 8.82510760 8.61298180 13.31428860 1.44680275 0.09367157 1.33507117 +H 10.45641080 10.77615160 8.93207040 -0.07016317 -0.16786085 0.53773298 +H 10.24959280 11.00227640 7.28655340 -0.36454431 0.74945984 -0.92120238 +H 11.04947040 8.73398780 6.83174580 -1.33891759 -2.86337689 -5.33774487 +H 11.23926340 8.45982720 8.47764920 0.14184916 -0.47796313 0.12132300 +H 8.52640820 9.32171640 7.23440320 -1.22144344 -1.26092333 -3.15766954 +H 8.77684500 8.94223400 8.79564060 -0.31630510 -2.02858103 2.12302829 +H 12.77566180 10.48694240 6.86782120 0.36869562 2.79641016 -3.11561422 +H 12.93826140 10.28042500 8.54130260 0.11996036 0.66718167 1.04540149 +H 13.41738000 9.03106600 7.48162520 0.52615448 -0.48669624 -0.28919140 +H 7.97007720 11.43101260 8.13035440 1.13408745 6.82097066 -4.09144728 +H 10.81366300 9.43168440 13.38946480 0.84545700 -0.66656230 0.27840541 +H 9.61689040 10.51714800 13.81760640 -0.48771765 1.06551236 0.70612635 +H 8.85048400 10.64921400 11.45435660 -0.08395808 -0.29190123 -0.26732807 +H 10.08912120 9.54283580 11.03957920 1.04920578 -3.06995589 -2.78139358 +H 7.86122360 8.92965240 13.15301100 -2.65802712 0.87714778 -0.40055851 +H 9.03415480 7.85429660 12.64289180 0.39463840 -1.95373952 -1.65743960 +H 8.89137100 8.18196100 14.29532360 -0.08117012 -0.36605173 0.88868597 +H 11.63878580 11.22338720 11.76072620 2.85266343 -0.75349486 0.62897371 +H 10.49423380 12.21266360 11.99724300 -1.11896358 1.95824357 1.32245724 +N 10.73873680 11.42931180 11.48054740 -1.30572441 -1.61985242 -2.07879146 +O 7.84839160 10.69738220 8.57016380 -1.53977921 -6.66016917 4.27041041 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2,4-trimethylbenzene perturbation=3.0 energy=-186.75154008 stress="-0.002510317057299055 0.0001120446695261127 0.00063242134908576 0.0001120446695261127 -0.0011659419103664406 0.0008979378186667396 0.00063242134908576 0.0008979378186667396 -0.0017301488824720717" free_energy=-186.75154008 pbc="T T T" +C 9.87790220 9.84855700 6.67013120 -4.80851490 2.97922951 4.59873759 +C 10.49294140 10.87231760 7.69452460 -4.54465670 -7.03351158 2.33243617 +C 8.70709300 10.51187840 5.97215240 1.19753916 -1.43263072 -0.96791903 +C 9.11250560 9.63487140 10.88806600 -0.47664769 1.22779016 0.53322773 +C 9.93802120 8.55481480 11.15459360 1.30083442 -0.01818824 1.41576231 +C 10.51669640 11.19198720 12.18972940 2.69597843 -0.57478265 1.58235156 +C 9.46868500 10.95664720 11.44274800 -3.71904784 -3.27091563 -3.28257592 +C 11.13098560 8.76848440 11.98672260 -5.24986838 5.96854588 -2.03461087 +C 11.35508980 10.09026620 12.46135520 -1.55778078 -2.04136373 -1.54462896 +C 7.80431220 9.40091820 10.06662260 3.97443436 5.43882145 0.14574814 +C 9.58259880 7.17140800 10.67927320 4.31304118 1.60804785 -0.95884566 +C 10.81743360 12.53904540 12.70605740 -1.20426943 -0.44783054 0.95195237 +H 10.56292220 9.55682740 6.06124740 4.58162512 -1.96205484 -4.12901193 +H 8.09361580 9.16312060 9.09939720 0.56083997 -0.91559584 -2.24096160 +H 10.88034340 11.60713420 7.25202560 3.31154261 6.21852050 -3.86095464 +H 9.72536320 11.20017480 8.36232820 -1.26223334 0.75502888 0.35677059 +H 8.99451080 11.38686560 5.47196700 0.71917391 1.67313319 -0.95482074 +H 8.27598500 9.88596040 5.21274800 -0.33589877 -0.66880766 -0.65437320 +H 7.92503460 10.79330680 6.58544620 -1.77501582 0.50653124 1.87968422 +H 11.13073500 9.87751700 9.25462200 -1.28214502 -0.91067846 2.21870458 +H 8.77939040 11.71060100 11.17301100 -0.81855197 1.19747913 -0.19767581 +H 11.73137920 8.02707200 12.17782580 3.45633681 -4.13644926 1.19706853 +H 12.18270260 10.23780300 13.03696660 2.50657762 0.49362249 1.75397136 +H 7.29319980 10.37019000 9.93546580 -0.20608398 -0.15477402 0.32088899 +H 9.48346080 8.98151640 7.21646060 0.23614309 -0.13729268 0.22923849 +H 7.21294680 8.71623240 10.43577540 -3.23968950 -3.72799108 2.15957609 +H 8.71719700 6.81931940 11.04214280 -3.39962963 -1.43044647 1.46815992 +H 9.56670540 7.19134080 9.60594520 -0.33805475 -0.14330301 -1.01571081 +H 10.43425660 6.52250000 10.92172000 -0.21742948 -0.36051448 0.18504807 +H 11.66941760 12.93867660 12.28413880 2.28140758 0.92647425 -1.15783534 +H 10.02733700 13.23818240 12.50938540 -0.77321782 0.47556877 -0.18706105 +H 10.98195020 12.54160000 13.77085940 0.09048983 -0.09437076 0.83426479 +O 11.42344660 10.24319760 8.45726660 3.98277171 -0.00729164 -0.97660594 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2,4-trimethylbenzene perturbation=3.0 energy=-186.43396452 stress="-0.0004572177938997923 -0.0004296850678399314 0.0013929094776615031 -0.0004296850678399314 -0.001424260546793269 0.0009309561696482845 0.0013929094776615031 0.0009309561696482845 -0.003090962591581963" free_energy=-186.43396452 pbc="T T T" +C 9.40750600 9.72016700 6.65336220 0.80474300 4.05965830 -2.55737697 +C 10.69320120 10.61379120 6.81480540 0.66658144 -5.13956109 -1.83388827 +C 8.21392040 10.63369140 6.27960120 0.31270833 -2.94388020 1.05365770 +C 10.20795700 9.52102560 12.75185640 -3.00729296 1.43320166 -6.64309797 +C 11.02189780 10.48405220 12.02974920 0.01212599 -0.19658024 0.44919109 +C 8.70605280 9.61355600 10.72996600 -5.00734408 -6.12783102 4.45960873 +C 8.99707000 9.05213020 12.05501520 5.64227078 5.53005015 -2.68615110 +C 10.65712320 10.97137540 10.76643820 -1.46614288 -1.98503538 1.57781147 +C 9.45930900 10.49137900 10.17021460 3.58465062 4.04343551 -2.37007564 +C 10.50631140 9.05982200 14.00574460 2.74305552 -0.88633429 3.28419588 +C 12.29287520 10.98866780 12.68774720 -2.92305613 -0.98983248 -0.92075973 +C 7.38027160 8.99114600 10.11830580 5.89246844 1.91430526 -3.87952416 +H 9.57262360 9.01132160 5.88367420 0.33035233 -0.94837659 -1.00088301 +H 9.24044680 9.22328560 7.51125660 -0.71370190 -1.82097452 3.34927371 +H 11.04841680 10.91082260 5.82587220 0.11035018 0.16430464 -0.13146197 +H 10.51081240 11.42686740 7.37884760 -0.61154507 3.11537052 2.29520343 +H 8.35913600 11.12806040 5.39236240 0.59047750 1.35206229 -2.48891585 +H 7.32009460 10.03022620 6.15346400 -0.50181826 -0.19864078 0.05305122 +H 8.04245060 11.34384640 7.02361100 -0.44154854 1.40669612 1.56185357 +H 11.57325320 9.57525720 8.16458660 -2.75425306 -2.66684983 10.55205106 +H 8.43326780 8.39626080 12.51909120 -3.09078769 -3.35677956 2.09283017 +H 11.25923220 11.68130800 10.28772000 0.92693545 1.12767016 -0.80915156 +H 9.19266120 10.92051940 9.20937060 -0.16903855 0.06066853 -0.27883155 +H 9.82789280 8.38683760 14.40110200 -1.78139874 -1.69027634 0.71309908 +H 11.48369060 8.55372660 14.08433340 0.21749471 -0.04278394 -0.14262239 +H 10.57806060 9.82451180 14.75190640 0.13860914 1.06570140 0.73437695 +H 12.08158560 11.49348100 13.56458060 -0.61916187 1.35830653 2.18482763 +H 12.90175040 10.21207240 12.95877360 1.84719289 -2.38256476 0.69399262 +H 12.80698380 11.61229460 12.06902900 1.59579966 1.95664299 -1.97245768 +H 7.66045620 8.10971040 9.51706260 -0.05187221 -0.12586342 0.18143449 +H 6.68120060 8.76548580 10.75608140 -3.85211783 -1.21026232 3.90674474 +H 7.03582040 9.70679640 9.39323880 -0.64699952 0.52003095 -0.54091022 +O 11.77565260 9.77871400 7.37734860 2.22226332 3.60432173 -10.88709547 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2,4-trimethylbenzene perturbation=3.0 energy=-186.60243557 stress="-0.002040980655657811 0.00013971159427368922 0.00044002484548050653 0.00013971159427368922 -0.0010892694896075718 -0.00016439241253469677 0.00044002484548050653 -0.00016439241253469677 -0.0014549910663632123" free_energy=-186.60243557 pbc="T T T" +C 9.18045240 9.53407100 7.37961280 -1.31693805 2.30704931 -0.89247222 +C 10.36470520 10.38077760 7.18264580 1.38752207 1.04314688 -0.59590585 +C 7.87950640 10.33017220 7.08644960 1.49150599 -2.64270279 1.89327177 +C 11.08094520 9.70681080 11.19716520 -0.42940141 -3.12888614 1.95447619 +C 10.21455320 8.79134780 12.00937200 -1.40113498 5.76173829 -3.05944143 +C 9.39144220 11.32289720 10.83285500 -11.04535887 2.83228494 1.78699852 +C 10.56048000 10.90927940 10.68543520 8.80517610 -3.01755113 -1.08922542 +C 8.87073340 9.33396840 12.11100620 0.61043558 0.77972928 -0.57449987 +C 8.35260820 10.55936140 11.57371260 13.93253035 -4.42832957 -1.89740231 +C 12.53031100 9.24740960 10.98012360 -2.75164866 0.20049541 2.05985546 +C 10.58959640 7.54891140 12.60572840 4.23412197 0.75066221 -2.24215605 +C 8.89339640 12.65136980 10.28125500 -0.37813210 -1.80356552 -0.93436508 +H 9.25178380 8.70485620 6.76396620 0.08936932 -2.01993226 -1.48386429 +H 9.18582620 9.20513440 8.35985600 -0.22600762 -0.85475315 2.49305954 +H 10.50363980 10.68398820 6.14405320 -0.22038571 0.01778531 -0.51007357 +H 10.31814780 11.32356880 7.72666420 -0.41487504 0.48599730 0.44768360 +H 7.84794480 10.70821200 6.14708340 -0.02987001 1.22280611 -3.23257938 +H 7.04696280 9.69603100 7.24677180 -1.20377330 -0.91596006 0.00137267 +H 7.77390280 11.09279780 7.77680480 -0.12654110 1.99495436 1.58061703 +H 11.58025580 9.52342380 8.40131900 -0.00991657 -0.61494994 2.14511382 +H 11.32568860 11.48123680 10.12546620 -0.38845222 0.12182334 0.04012923 +H 8.19955380 8.73877980 12.66754400 -1.06984795 -0.85727896 0.80919223 +H 7.49562600 10.82626380 11.70740820 -9.90584981 3.22249680 1.40525422 +H 13.04443400 9.90091260 10.39683160 1.76405824 2.13217153 -1.87996216 +H 13.03469200 9.13167580 11.92618040 0.39604561 0.11082204 0.75600033 +H 12.55929320 8.29430760 10.55468740 -0.02044968 -1.90662833 -1.02719416 +H 10.95675200 6.86543280 11.82948020 -0.03943925 -0.37569267 -0.08973075 +H 11.46009220 7.71320820 13.23483920 0.41565864 -0.10662327 0.55854364 +H 9.86157880 7.13232400 13.12226740 -3.60246449 -2.15731048 2.58260083 +H 9.19064000 13.43848020 10.87858280 0.80536168 1.99133387 1.63203869 +H 9.30675340 12.84141900 9.30744400 0.34565539 0.13198863 -0.86633356 +H 7.80825580 12.72210600 10.18853440 -0.25291329 -0.24810027 0.03744736 +O 11.60756760 9.77136440 7.50043560 0.55595917 -0.02902106 -1.80844898 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2,4-trimethylbenzene perturbation=3.0 energy=-187.71982674 stress="-0.001085856601209993 0.00033554229478867706 0.0002393618562530956 0.00033554229478867706 -0.0011575501514146174 -0.00012054101120484907 0.0002393618562530956 -0.00012054101120484907 -0.0023331674307751826" free_energy=-187.71982674 pbc="T T T" +C 9.20977980 9.64913740 6.78942640 -0.83217545 3.18618999 -3.62671436 +C 10.43440920 10.54489300 6.51228040 -2.11092915 -0.62586765 1.85603242 +C 7.95694840 10.47668580 7.06245660 1.18651090 -1.86586546 2.45293738 +C 9.95790920 10.68342960 12.34899840 0.89877008 3.67750281 -0.99069625 +C 10.57656640 10.94098600 11.11269560 0.60704508 -1.11365789 -1.66879202 +C 9.65323820 8.40819520 11.84942280 -0.92906349 -6.33784452 -1.52652069 +C 9.52028600 9.41910960 12.62531760 -1.13738509 4.33935530 4.82544908 +C 10.73298600 9.80402620 10.23551240 -0.42490920 1.48403649 1.70144300 +C 10.25497280 8.56528060 10.64358560 1.21027811 0.95335157 -2.00348692 +C 9.78416680 11.93223460 13.25832440 0.73088096 -2.28294658 -1.29179776 +C 11.09361420 12.30346780 10.62916280 -2.43744755 -2.01623495 -0.56543401 +C 9.11776980 7.01150120 12.30317520 5.81504177 1.10743328 -2.72178389 +H 9.05395460 9.02141000 5.90710280 -0.03173387 -0.20406715 -0.23425000 +H 9.40137520 9.05261540 7.55669880 0.96409288 -2.84489611 3.72377420 +H 10.27109400 11.12319200 5.66523280 -0.50294244 1.33354910 -1.94139495 +H 10.54958240 11.23502380 7.33958060 0.02602837 0.63657208 0.77512545 +H 7.72616460 11.08140720 6.29037260 -0.78156348 2.28908707 -2.95817740 +H 7.10338980 9.84834480 7.23807260 -0.67118359 -0.57137880 0.19834189 +H 8.07963060 11.09914120 7.94797860 0.10374398 0.20365711 0.36909992 +H 11.76893100 9.22957360 7.00242640 -0.05456936 -0.00513883 0.10184314 +H 9.05051780 9.35007820 13.60100500 -0.29845967 -0.42775042 0.35769891 +H 11.22622360 9.97741300 9.29281920 0.17265026 -0.17349302 -0.48134954 +H 10.40783820 7.78211180 9.94276320 -0.06043584 -1.17914440 -0.48142655 +H 9.36748320 11.62071180 14.15558660 -1.08484438 -0.54291008 2.10154490 +H 10.72694000 12.36693440 13.49690340 1.15462028 0.46760348 0.12814414 +H 9.17934560 12.68854460 12.83916240 -0.95011690 0.97612781 -0.81645203 +H 10.28809340 13.02068040 10.62308020 -0.62708437 0.53293627 -0.13507820 +H 11.78594640 12.67177320 11.27402580 2.41204450 1.22094917 2.18214513 +H 11.53005920 12.26950740 9.64885520 0.22494662 -0.23787710 -0.76957055 +H 9.98230640 6.44084840 12.72064320 -0.43097317 0.26278395 0.22812577 +H 8.37277060 7.06726340 12.93322580 -4.01560954 0.32980553 3.51287783 +H 8.87568060 6.46502820 11.44604660 -0.82732123 -1.03334665 -1.59546205 +O 11.56589100 9.84494460 6.27921680 2.70209399 -1.53852140 -0.70619595 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2,4-trimethylbenzene perturbation=3.0 energy=-187.20572524 stress="-0.0013650177025476668 -0.0003323483398067071 -2.481206471490662e-05 -0.0003323483398067071 -0.001192906122326061 0.0005242303807807505 -2.481206471490662e-05 0.0005242303807807505 -0.003267390612269756" free_energy=-187.20572524 pbc="T T T" +C 9.16615960 9.61901080 6.74277660 0.60257189 4.90814676 -7.32298998 +C 10.33424840 10.50072620 6.91607480 2.15106908 0.40697480 1.79819596 +C 7.95567780 10.47589160 6.22742680 1.28170250 -3.53179370 1.43970659 +C 9.36304660 10.41686280 11.13078860 1.19312305 -1.26627518 0.24404984 +C 9.64991220 10.91664400 12.41723260 -0.45793497 -0.67343075 -1.41064502 +C 11.05843240 8.62959040 11.33606780 1.69376765 -0.91446421 2.15980366 +C 10.10460100 9.25478640 10.66013280 -3.73656209 2.81576225 -2.23069840 +C 10.63583040 10.24953120 13.11324440 0.55036423 -0.69441465 -0.22316951 +C 11.33577760 9.16024060 12.63068540 -1.88465963 0.48580052 -2.61879376 +C 8.32812640 11.06514300 10.29666560 1.39226504 -0.70079710 1.03348305 +C 8.90739460 12.07243500 12.97893520 2.55463479 0.05393838 -1.42506431 +C 11.73702540 7.40258140 10.77646060 0.63970698 2.23600955 1.33336306 +H 9.43808100 8.97440680 5.94051200 0.13269717 -1.24514622 -0.75652138 +H 8.96640080 9.12756380 7.52035440 -1.82355772 -4.04910159 6.49752525 +H 10.67570960 11.04992740 6.05068420 0.01388474 -0.16495457 -0.90661255 +H 10.14096100 11.30266060 7.62234640 -0.42852746 0.46725746 0.61482738 +H 8.12222800 10.98835960 5.36824080 0.91264399 1.54511958 -2.89679067 +H 7.12280360 9.83897220 6.07585060 -1.14432414 -0.88456356 -0.29122679 +H 7.68682920 11.13713740 6.94768720 -0.93003498 2.36453270 2.46580197 +H 11.44803540 9.64259640 8.26700020 -1.10286177 -1.56676063 7.91140244 +H 9.77663940 8.91296800 9.65409720 0.28545678 -0.05797643 0.40260079 +H 10.88718540 10.57132060 14.07853800 0.35056063 0.64371215 1.63381125 +H 12.06053200 8.68946080 13.16261540 2.23647589 -1.25180652 1.97180425 +H 8.13016320 10.57763120 9.41664920 -0.34873812 -1.58205119 -2.43296255 +H 7.42009040 11.16073760 10.77719200 -2.32043884 0.09874525 1.47814252 +H 8.57831700 12.03685800 10.03590520 0.84269341 2.36364861 -0.56013365 +H 9.12201360 12.95606860 12.39189560 -0.07404151 0.61224130 -0.44091003 +H 7.90028620 11.92522660 13.00188880 -3.19904759 -0.43973850 0.05304922 +H 9.26544940 12.27404400 13.93189360 0.59075694 0.45742404 2.22734828 +H 11.14521240 6.55871420 10.83282720 -1.48795153 -2.06329301 0.19783051 +H 12.01275220 7.56459360 9.78163320 0.35056194 0.24653204 -2.03679687 +H 12.65737620 7.23676900 11.29580860 0.82546389 -0.37098458 0.63793558 +O 11.54904780 9.82147920 7.42829780 0.33827975 1.75170699 -8.54736613 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2,4-trimethylbenzene perturbation=3.0 energy=-187.81584692 stress="-0.0010663482775993332 0.0003766280147682455 0.0005704101084334086 0.0003766280147682455 -0.001099941721231737 0.0006049388422083259 0.0005704101084334086 0.0006049388422083259 -0.001964593952462198" free_energy=-187.81584692 pbc="T T T" +C 9.18287120 9.74373240 7.26678300 -0.09737842 3.73435683 -0.50955784 +C 10.37896880 10.72196080 7.48799160 0.77785121 -3.71067628 -4.43821007 +C 7.86208840 10.56450140 7.28211420 0.90656410 -3.20330981 -1.34521534 +C 9.85940340 10.74449400 11.80270040 -1.06132895 1.47370551 0.48727383 +C 11.21369760 10.57623180 11.49459620 -0.85085566 -1.81828244 -0.85178019 +C 9.23234440 8.59807260 10.84936280 -2.72245543 -1.22391901 0.23885832 +C 8.90377780 9.78259340 11.48081220 -0.48331277 0.35785519 0.26148173 +C 11.53397420 9.34239740 10.85729280 -2.87567074 1.00706011 0.94165816 +C 10.51062540 8.38259020 10.55716660 4.84150379 0.44070720 -0.56667689 +C 9.38511020 12.05245560 12.48380960 1.02432804 -4.02648163 0.77667313 +C 12.20317600 11.62164720 11.80072880 -0.44662645 -3.36338879 2.96206889 +C 8.20010160 7.49770580 10.53898140 0.55505778 5.19472047 -4.23323740 +H 9.31078520 9.26541900 6.33535820 0.19037809 -0.77513546 -1.36943388 +H 9.18585280 9.03784820 8.01817200 -0.03255994 -1.76712348 1.91861000 +H 10.48770980 11.38622020 6.60804660 -0.06516395 -0.09054136 0.21232681 +H 10.23251060 11.26567620 8.30098360 -0.59060883 2.66185372 4.08858255 +H 7.82686300 11.26130120 6.50727780 0.12319546 1.49854158 -1.55145402 +H 7.02677500 9.89149300 7.10099300 -0.43629282 -0.24913881 0.10406469 +H 7.72669720 11.03892640 8.17388500 -0.43978447 1.43745633 2.80595615 +H 11.64084220 9.53955520 8.36191220 0.02765283 -1.49574875 2.82363612 +H 7.84642480 9.93128320 11.71595060 0.02246343 0.28201944 0.12650854 +H 12.53295880 9.18681520 10.63769840 2.13103590 -0.67933577 -0.64783056 +H 10.89860000 7.49244200 10.06248800 -0.36306355 -0.32798542 -0.06581012 +H 8.36959660 11.98994100 12.69990860 -2.17528170 -0.03947229 0.23768822 +H 9.87376620 12.13180520 13.43220580 0.63582391 0.24852258 0.95131572 +H 9.58974440 12.87422840 11.94099140 0.78248719 3.09807918 -2.11463721 +H 11.99351060 12.49708380 11.39735720 -1.11450673 4.35764990 -2.04882052 +H 12.28148920 11.76366100 12.88862680 -0.04290232 0.10434183 0.15126284 +H 13.12606940 11.30012320 11.48629400 2.63476451 -0.66254458 -0.90288481 +H 8.07887620 6.86967120 11.26444280 -0.74374945 -3.85677659 4.68714240 +H 7.23885440 7.98476240 10.29172740 -0.00441625 -0.18371742 0.15794538 +H 8.49391400 6.96271200 9.65094380 0.28311562 -0.40971733 -0.57349706 +O 11.63514160 9.97878740 7.55260740 -0.39026341 1.98642532 -2.71400754 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2,4-trimethylbenzene perturbation=3.0 energy=-186.134534 stress="-0.00045814751037465644 0.0002585938308056979 -0.00038351630027729834 0.0002585938308056979 -0.0012969614292352054 0.00033362473466445934 -0.00038351630027729834 0.00033362473466445934 -0.003507061198530254" free_energy=-186.134534 pbc="T T T" +C 9.14639580 9.47573920 6.87531660 -1.85145086 5.95946562 -7.86133210 +C 10.35650660 10.35193920 6.58075680 0.93918853 -0.76464297 0.42068257 +C 7.86875100 10.43057200 6.91618320 2.67546321 -6.46705885 7.48840941 +C 9.90568440 9.08177380 11.34984400 1.25899767 -1.94952463 -5.55934898 +C 9.61090700 9.33526300 12.61607580 -0.96862673 -0.00560613 2.91539004 +C 10.71295060 11.32255120 10.95721080 0.13791442 3.22929765 1.06883230 +C 10.47730580 10.06513940 10.48955440 -1.08020603 -0.08868190 3.32148728 +C 9.85583880 10.61480200 13.10576560 1.34245106 1.04794511 -3.11175087 +C 10.41212200 11.66922360 12.33609420 -1.51572838 -8.84802379 -3.92025269 +C 9.69305900 7.68602200 10.64176000 -1.43878857 1.63295541 5.08442548 +C 9.01163100 8.26425580 13.51871240 -0.03834445 2.42762734 -1.09833415 +C 11.23580980 12.45929660 10.01684720 4.78300593 -2.77670818 5.91830016 +H 9.01302060 8.84385820 5.99661960 0.04468881 -0.53374806 -0.13223420 +H 9.28830900 8.94760040 7.64118400 0.81400796 -4.24868185 6.61942211 +H 10.30234640 10.90477480 5.64237540 -0.22440992 -0.08671271 -0.34028316 +H 10.47157160 11.10639640 7.35996140 0.01906906 0.37327689 0.44411022 +H 7.71820360 10.96921020 6.17437500 -1.12205469 4.91767401 -7.19018597 +H 7.03576960 9.78906000 7.12709340 -0.96863118 -0.42626670 -0.10639536 +H 7.97591220 11.00174080 7.81285180 0.02053384 0.98300290 0.78664477 +H 11.72542660 9.15060100 7.27342820 0.65807483 -2.16830130 4.02666640 +H 10.71395160 9.87352080 9.51727620 0.55746334 -0.87708096 -2.79803966 +H 9.62199860 10.79278900 14.06580540 -0.86508650 0.76133577 3.68565197 +H 10.55551880 12.53115280 12.70349600 1.13798037 6.60306320 2.67671690 +H 9.99882360 7.64623700 9.69603260 1.42605592 0.12016165 -4.08877511 +H 10.19290860 6.92660760 11.21731000 0.47057364 -0.67050257 0.36717139 +H 8.63944720 7.43417460 10.69175400 -0.59740536 -0.17492010 -0.09263896 +H 8.10828160 7.90171080 13.11300640 -1.56646624 -0.42145199 -0.57625526 +H 9.62986860 7.44933720 13.55782160 1.93790897 -2.34808047 0.28573342 +H 8.83648720 8.62687500 14.49793620 -0.22640331 0.47883239 1.25357606 +H 12.19068460 12.10022620 9.59845300 -0.11923736 0.07774478 -0.36822232 +H 10.61369760 12.70179480 9.33108540 -4.36314228 1.70295230 -4.82274622 +H 11.53042920 13.32146620 10.63723720 -0.27653040 0.07726928 -0.14727362 +O 11.59318760 9.58081600 6.49343280 -1.00086531 2.46338886 -4.14915186 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=3.0 energy=-115.60854153 stress="-0.0009027423326635526 0.00017900436585873818 0.0005258429121124772 0.00017900436585873818 -0.0007318001116596995 -6.913607311576619e-05 0.0005258429121124772 -6.913607311576619e-05 -0.0010392078990446346" free_energy=-115.60854153 pbc="T T T" +C 7.93542680 9.16523460 11.12214500 2.89599285 0.10010977 1.82660778 +C 8.83745320 9.89422940 12.19744960 -1.70959584 -3.83569419 0.79053899 +C 6.79910680 9.94580840 10.68864280 2.22824382 0.74169677 -1.58376069 +C 11.26667700 10.06531060 9.27723520 3.17344845 0.43408107 -5.15190327 +C 11.73704980 11.44177720 8.67232320 2.61228716 -3.01048702 2.73250805 +H 8.62271000 8.88801080 10.35827380 0.68753366 -0.06419669 -1.38851087 +H 7.68446560 8.21525060 11.52494880 -0.70749647 -1.20891173 0.77471151 +H 9.11104740 10.80929300 11.85742560 1.06046365 3.08470213 -1.12484127 +H 8.22043440 10.00887520 13.09264540 -0.24399298 0.32286008 0.38868545 +H 7.12657920 10.85482480 10.23103960 0.26784993 1.08583867 -0.46617335 +H 6.26038040 9.44379840 9.98231900 -1.75762626 -1.52804650 -2.19326981 +H 6.18704040 10.17908500 11.43902180 -2.72525057 1.08374405 3.35407202 +H 9.85007300 8.32662760 12.84940420 -0.61108956 -1.78239297 0.60141665 +H 10.79550140 10.17203260 10.13919280 -2.44604729 0.38540542 4.21204357 +H 12.14302460 9.39886380 9.36686940 0.02743913 0.32321327 0.37950544 +H 12.44298800 11.85674640 9.41123560 -0.28934606 0.42691865 0.19932352 +H 10.94419400 12.06129760 8.52729780 -2.79833190 2.16745420 -0.47718826 +H 9.68670680 9.87272680 8.14343020 -0.73193199 0.30666522 -0.11398356 +H 12.09667120 10.62867760 6.94573680 -0.16606119 -0.04553836 0.07778194 +O 10.03739980 9.19558460 12.55434260 0.60542354 2.01815330 -0.98305555 +O 10.52170140 9.41303500 8.25180460 -0.20813922 -0.85211211 -0.16860462 +O 12.51704100 11.26629920 7.55237900 0.83622714 -0.15346301 -1.68590367 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=3.0 energy=-115.581678 stress="-0.0001429776012370084 2.9661330332152107e-05 -3.611623041354019e-05 2.9661330332152107e-05 -0.0013831719557195025 0.0005335262098464395 -3.611623041354019e-05 0.0005335262098464395 -0.0013662250038993953" free_energy=-115.581678 pbc="T T T" +C 7.94010760 9.04399960 11.02155600 1.31871930 4.61439199 -2.84419547 +C 9.06780680 9.99237600 11.46798860 0.86907348 -2.04447412 -1.79631108 +C 6.67388700 9.80280640 11.09668860 -1.18985704 1.87277361 0.61263838 +C 12.28441340 10.95584720 8.34083600 -2.39222806 1.58346395 1.63719584 +C 10.73390700 10.93033900 8.17131440 3.52404368 -2.10119360 5.55470759 +H 8.12768120 8.86272460 9.95643900 0.13105918 -0.54803612 -0.09432380 +H 7.92760680 8.20475420 11.56090580 -0.01210204 -3.61426331 2.23319608 +H 9.07041180 10.93966360 10.96982460 -0.21262610 0.68591869 -0.74910265 +H 8.99840540 10.19185120 12.47545020 -0.22645750 0.49305222 2.82778529 +H 6.55184860 10.69322100 10.43680100 0.63507288 -0.38671106 0.00085150 +H 5.82412580 9.22376880 10.87601240 -1.33720815 -1.24103643 -0.49841242 +H 6.43045980 10.20507500 12.09261860 0.30411271 -0.03698936 0.30272622 +H 10.50082300 8.69493940 11.65197120 0.90449847 -6.42128362 3.95700863 +H 12.55668620 11.99284840 8.27295200 0.51273227 1.11980593 -0.35752799 +H 12.72812620 10.41192000 7.59165700 1.24309527 -1.50866122 -2.08854754 +H 10.47363800 11.28887620 7.31091420 -1.63118679 2.21762436 -5.46237435 +H 10.31294120 11.51154640 8.96686480 -0.40312900 1.24567223 0.79235504 +H 12.07993700 10.47676120 10.26915560 -0.58533592 0.06405845 0.25130716 +H 10.41874500 9.25478580 9.18920100 0.20339761 0.54813193 -0.05955760 +O 10.39936500 9.43183600 11.20389640 -1.16363822 6.65490420 -3.99570003 +O 12.74463180 10.45836560 9.57138320 0.81578506 -0.67051537 0.29266132 +O 10.25882940 9.65231880 8.30557060 -1.30782110 -2.52663338 -0.51638013 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=3.0 energy=-115.7161994 stress="-0.0007987140265228866 0.00025409815292194287 -0.00014281862999957216 0.00025409815292194287 -0.0010340861104144255 -6.097402666581215e-05 -0.00014281862999957216 -6.097402666581215e-05 -0.001434522430399953" free_energy=-115.7161994 pbc="T T T" +C 8.10533940 9.11342800 11.02597360 -3.08729723 1.71188492 3.43840766 +C 8.94226120 9.82473340 12.02939220 0.81697938 0.77580990 -0.07551975 +C 6.84164580 9.95132440 10.71481180 2.61367831 0.40285360 -0.22443266 +C 11.71146440 11.39940520 8.40324860 -3.28916568 -0.54693253 1.45647596 +C 10.56588740 10.52741280 9.01087580 -0.53679557 1.92844452 -5.91796185 +H 8.63834200 8.88305460 10.21442040 2.15856950 -0.85816043 -3.57081082 +H 7.77868640 8.21319960 11.50494260 -0.32848118 -1.19778713 0.25499490 +H 9.19789900 10.82783740 11.71235060 -0.08361088 0.72840641 -0.48060009 +H 8.48902440 9.97389360 12.99070660 -1.02507308 -0.07698988 0.86454283 +H 7.13951360 10.85088900 10.17431680 0.03023042 0.37686560 -0.11977523 +H 6.22842200 9.41267320 10.08772100 -1.72753478 -1.34289818 -1.62454113 +H 6.28942000 10.24251460 11.56365960 -0.67548301 0.34366480 1.44304449 +H 10.11291220 8.36609520 12.44197240 -0.34711392 -3.64326972 0.85899435 +H 11.69779860 12.29970260 8.94063800 0.39043651 1.92240457 1.29987875 +H 11.45790080 11.66953740 7.43250240 -0.63353376 0.34637709 -2.27787686 +H 9.61212020 11.06381260 8.96037800 -0.08632407 0.31500189 0.16912528 +H 10.77972240 10.28773300 9.93470560 1.19361465 -1.43971681 5.31777126 +H 13.19420400 10.60299600 9.26944360 0.31424667 -0.13902483 0.40512576 +H 11.22854320 9.00281380 8.01033580 0.58404408 -0.26938286 -0.10201235 +O 10.20586340 9.25061000 12.24161920 1.63857644 2.75320534 -0.73806518 +O 12.88647840 10.75533000 8.36838640 2.80264913 -1.50020868 -0.31561785 +O 10.36559500 9.39089220 8.18782160 -0.72261192 -0.59054759 -0.06114745 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=3.0 energy=-114.9112055 stress="-0.0015405992996998798 9.80846605547972e-05 5.957440569338759e-05 9.80846605547972e-05 -0.0012644097870985486 -0.0001422455720806883 5.957440569338759e-05 -0.0001422455720806883 -0.0012494045500429764" free_energy=-114.9112055 pbc="T T T" +C 7.94015420 9.05985700 11.31946640 1.41801676 5.85586368 -2.43566717 +C 8.92341900 9.87875000 12.26206160 -4.69132919 0.44716082 -2.70257515 +C 6.73118680 9.92423240 10.76717740 5.99077479 1.59438833 4.98966307 +C 10.83496960 10.56645640 9.01155620 1.05440036 -1.40611080 1.47222057 +C 11.55013280 11.32957120 7.96608940 0.01392032 -3.24101938 0.89318016 +H 8.54727220 8.84926920 10.45508420 0.49457063 -0.68366095 -0.69640272 +H 7.64884640 8.23079420 11.76168440 -1.54245269 -4.22601559 2.27465062 +H 9.13179500 10.81550360 11.80767640 0.49165582 1.46217886 -1.11298211 +H 8.34581800 10.14828060 13.08489500 -1.16651320 0.49371590 2.17060152 +H 7.06321160 10.82438140 10.33830260 0.81080320 1.38716442 -0.91275990 +H 6.20675000 9.44233560 10.15484500 -4.49106275 -4.16734300 -5.19671454 +H 6.17916580 10.21856960 11.58580880 -1.77843129 0.66199195 2.04871390 +H 10.47381100 8.89402780 11.90578040 0.46423638 -0.28891746 -0.54082985 +H 9.86284500 10.90706380 9.15846080 -2.25904893 0.87342663 0.17717554 +H 11.33251800 10.65966180 9.99971520 0.11489265 0.01986884 -0.29633835 +H 11.61245760 12.29987680 8.20846060 0.18370928 4.01783952 1.09570710 +H 11.02596580 11.24589480 7.08629880 -1.75459643 -0.10073530 -2.75026413 +H 10.23745140 8.96367620 8.03025480 -0.73794352 -0.23699493 -0.92778631 +H 12.83398780 9.87015440 7.81102040 -0.24293903 0.42435174 0.03037449 +O 9.96555820 9.21301900 12.65425400 4.00391512 -2.55355841 2.05702443 +O 10.79938540 9.12764500 8.78094960 0.94699416 0.55842861 0.72961551 +O 12.82155600 10.85362740 7.79940900 2.67642755 -0.89202348 -0.36660668 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=3.0 energy=-115.10382433 stress="-0.000742839006978974 1.647734067347589e-05 6.51534909727226e-05 1.647734067347589e-05 -0.001219174412259655 -0.0005265557486282352 6.51534909727226e-05 -0.0005265557486282352 -0.001160375994671361" free_energy=-115.10382433 pbc="T T T" +C 7.97351240 9.07264420 11.23089680 0.61991185 0.65222430 -0.57956434 +C 8.95308940 9.86486320 12.12079720 -0.14854736 -2.46386413 0.15311822 +C 6.75894860 9.88313280 10.76544060 4.24752727 1.25063498 -0.24353286 +C 11.64967420 9.88638120 9.06665140 -2.92681032 11.12249672 3.74837203 +C 12.33601280 11.09391720 8.31289860 -0.04395923 -0.79283636 4.50194622 +H 8.54447360 8.71134920 10.36539780 0.04914199 -0.03660265 -0.13762951 +H 7.64160240 8.20532520 11.76362260 -0.31398568 -0.89931189 0.62115106 +H 9.22873860 10.77273300 11.65832500 0.67165247 1.28021261 -0.70588474 +H 8.46494400 10.10268260 13.05176660 -0.37588354 0.31964500 0.82742962 +H 7.12816920 10.76339620 10.20191020 -0.17737010 -0.17377979 -0.18106465 +H 6.11541900 9.35402400 10.19262940 -2.17344918 -1.85244322 -1.97293296 +H 6.29513440 10.27777640 11.58056120 -1.81207632 1.14997784 2.59861180 +H 9.99432680 8.31163800 12.74815600 -1.24975741 -4.19967827 1.83024609 +H 11.78402220 10.00222360 10.15041860 0.50271264 -0.21529849 0.18790358 +H 11.94227600 9.08039860 8.75774400 3.26117330 -9.19007429 -3.57758074 +H 13.37172380 11.02954880 8.54528500 1.55622313 -0.01961664 0.10323991 +H 12.01246460 12.05271760 8.77670860 -0.31758637 0.00085917 0.13661919 +H 9.83427900 10.69590660 9.28223040 -0.18605764 1.09550331 0.87222653 +H 11.26489400 10.85685260 6.85712340 -3.20609424 -0.62984388 -0.79993008 +O 10.18083680 9.11874200 12.39999020 0.68097491 4.99194371 -2.19473955 +O 10.26763720 10.00127060 8.81047200 -0.98351482 -1.85343836 -1.62374074 +O 12.15221620 11.04139960 7.01343100 2.32577463 0.46329033 -3.56426408 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=3.0 energy=-115.75723662 stress="-0.0007519385218581264 -0.00017149362088607006 0.0004190440999349777 -0.00017149362088607006 -0.0015760061326691905 0.0006150971167635203 0.0004190440999349777 0.0006150971167635203 -0.0011682374250757761" free_energy=-115.75723662 pbc="T T T" +C 7.97685680 9.26649340 10.85002980 2.54924376 -0.37402122 0.82986105 +C 8.93523920 9.86927360 11.89206860 0.95325418 -0.58991166 -1.19473804 +C 6.71761200 10.00292580 10.70304300 1.95127120 -1.45391929 -3.53439516 +C 11.17561100 11.16480060 9.14764160 -1.45765759 -0.07269905 -0.49491829 +C 10.80727020 10.40035420 7.88287680 1.26321517 0.22802033 1.52440369 +H 8.57484660 9.17233000 9.94971400 0.01041464 0.25065999 -0.81767013 +H 7.85341840 8.24553100 11.14396380 -0.55269244 -1.16309934 0.38131404 +H 9.12284620 10.92043900 11.66174080 0.38946216 0.17074661 -0.11648516 +H 8.49542540 9.84801620 12.84548740 -0.81320358 -0.07398165 1.77267506 +H 6.91645820 10.93596240 10.31292160 0.36802287 2.58341110 -0.86558187 +H 6.12279660 9.50967080 9.97603260 -1.00714233 -0.61771022 -0.83106016 +H 6.22254920 10.08243900 11.53985900 -2.87697855 0.45821364 4.76751924 +H 10.17339680 8.34816940 12.13758860 -0.98737439 -7.41920182 1.35396011 +H 10.24632940 11.54081900 9.60865560 -0.14864850 -0.03144871 0.25215667 +H 11.71662260 12.02915460 8.84893360 0.93006848 1.09892080 -0.27328790 +H 10.30837500 10.99658560 7.19750680 -1.22055908 1.61873703 -1.47423113 +H 10.17421640 9.59916240 8.12032480 -1.42911665 -1.66835443 0.64442530 +H 11.41826260 9.94734880 10.61293560 -1.56721155 -1.47660794 1.87205622 +H 12.51100200 9.61070320 7.89723000 2.23251171 -1.28000920 2.46947301 +O 10.25342900 9.19905920 11.98451840 0.00572824 8.24660550 -1.79619845 +O 11.96136180 10.40912380 10.01431260 2.11539257 0.87065132 -1.19750582 +O 11.94397500 9.92673520 7.25074780 -0.70800032 0.69499820 -3.27177228 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=3.0 energy=-115.24070513 stress="-0.0010348812974015904 0.0003077918586489962 -0.00012571250721373653 0.0003077918586489962 -0.0019919881919175735 0.0009545330084996333 -0.00012571250721373653 0.0009545330084996333 -0.0015716083840636205" free_energy=-115.24070513 pbc="T T T" +C 7.90896280 9.05831800 11.14748280 1.58064710 4.99978438 -2.85833049 +C 8.92688460 9.77984960 12.00833340 -1.83193475 -0.67175114 -0.01428535 +C 6.77278320 9.99246740 10.74898940 1.01835816 -0.63728237 1.67824604 +C 10.56206580 10.36912300 8.73303420 -1.24833921 -0.98859814 1.22173912 +C 11.42613160 10.82997120 7.67558300 1.74895686 1.06806707 1.02429835 +H 8.42624180 8.73978800 10.23983000 0.16417076 -0.27180501 -0.30392489 +H 7.57983940 8.27373280 11.61878200 -1.94470482 -4.71324257 2.73057774 +H 9.18217080 10.70652040 11.61882140 0.32252697 2.45997380 -1.30517870 +H 8.51879640 9.99127220 12.97275580 -0.79527239 0.24343149 1.10351933 +H 7.08664360 10.82891840 10.21359080 0.97297123 1.73883337 -1.07725416 +H 6.07709000 9.52609040 10.15345440 -1.90768112 -1.43392821 -1.57628167 +H 6.24321400 10.36755800 11.60113720 -0.46294668 0.29954114 0.95500748 +H 10.58564440 9.00336020 11.45765500 0.41723117 0.06637535 -0.87128641 +H 9.61625720 9.98324080 8.39910380 -0.95630666 -0.20011856 -0.80490291 +H 10.31271220 11.10894540 9.45559420 -0.16679127 1.35206560 0.55490880 +H 10.93451500 11.58707700 7.13762620 -0.63817277 1.39812923 -1.00147372 +H 11.64207240 10.04261860 7.01392060 0.56626782 -1.45989671 -1.32405486 +H 11.23682880 8.55177360 9.07988900 0.07636361 -1.01075590 -0.69676778 +H 12.92858880 10.86636560 8.80648020 4.29180232 -7.71465798 8.39351589 +O 10.03947200 9.06431560 12.24315280 2.42059422 -2.05506726 1.53439478 +O 11.15632960 9.37881100 9.54164760 0.90433585 -0.13182954 1.45066007 +O 12.63586400 11.39219840 8.23371560 -4.53207641 7.66273196 -8.81312666 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=3.0 energy=-113.89408615 stress="-0.0013394715677029559 -0.000850958603627129 0.0002846374201692508 -0.000850958603627129 -0.0013789479145544152 0.000229250873612548 0.0002846374201692508 0.000229250873612548 -0.0018398915586023763" free_energy=-113.89408615 pbc="T T T" +C 8.11661740 9.05243500 10.96143160 2.00341561 7.69246983 -3.56114049 +C 9.10685940 9.96303400 11.83213060 -3.73524644 -10.61345007 2.52048364 +C 6.94001100 9.98845300 10.47048740 2.49754248 -1.31894973 1.78241057 +C 11.88068940 9.64847320 8.53195740 -2.88567511 1.54542693 1.43530706 +C 11.29869460 11.00485440 8.00050840 0.60386779 -1.35064708 10.69520517 +H 8.69341940 8.82742220 10.05420940 0.06173032 -0.50662237 -0.07934428 +H 7.80387640 8.24323540 11.40135720 -1.61866097 -4.55073471 2.85960539 +H 9.36583820 10.75934580 11.45382540 2.60892631 8.43958781 -4.42401548 +H 8.59544940 10.11766780 12.72631440 -1.18167752 0.88747821 1.85362208 +H 7.26902580 10.83247000 9.94514280 0.86204537 1.41477484 -0.99158433 +H 6.30384900 9.46515700 9.87405660 -2.12404491 -1.63411353 -1.95226428 +H 6.41017840 10.32960820 11.30543720 -1.12985175 0.65716158 1.59808677 +H 10.76726500 9.02728880 11.48404340 0.46023696 -0.04590314 -0.62443491 +H 12.79638840 9.48290880 8.12857620 3.24687527 -0.61982615 -1.29715284 +H 11.20660840 8.86661840 8.23272220 -0.47308111 -0.68030300 -0.11064763 +H 11.30326120 11.02349340 7.07473420 -0.19530316 0.23559238 -9.14029109 +H 11.93597000 11.78258460 8.42441340 0.57098732 0.53674871 -0.17334314 +H 12.52830780 10.11598960 10.28409840 7.06310651 6.35091895 3.42497399 +H 9.92417620 11.04612560 9.42403860 0.29966651 -0.42951027 1.88281165 +O 10.16827020 9.15102080 12.22817360 1.28753491 -0.41251316 1.04178711 +O 11.93987160 9.58152940 9.99271680 -7.16011712 -6.14456820 -4.23605953 +O 9.99892520 11.20572540 8.50367760 -1.06227729 0.54698216 -2.50401545 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=3.0 energy=-114.02919547 stress="-0.0008484422955324652 6.164381549312894e-05 0.0011490559131244566 6.164381549312894e-05 -0.0021026932026494342 0.0008529048684518167 0.0011490559131244566 0.0008529048684518167 -0.0023707202693442277" free_energy=-114.02919547 pbc="T T T" +C 8.22442740 9.12266500 10.91426460 -2.23812944 1.75035691 4.52972961 +C 9.18423120 9.84097660 11.88764440 -0.01864431 -5.22385072 -0.33417280 +C 6.91722720 9.95112620 10.78904360 2.42054520 -0.41936550 -1.95982260 +C 11.89747240 10.92777600 9.13713800 -1.98212264 -2.43802503 0.25626482 +C 10.58409060 11.21179480 8.42384980 3.57593372 -3.23452276 -1.94756455 +H 8.66590960 8.99073160 10.03664060 2.02177268 -0.50877687 -4.17030631 +H 7.97591080 8.15214340 11.32347940 -0.06470215 -0.65857530 0.25023934 +H 9.36147820 10.77185400 11.60162260 0.97309935 4.40356113 -1.49970428 +H 8.77908660 9.86774100 12.86045560 -0.76333156 0.01785203 1.60190239 +H 7.15043520 10.89965200 10.31013060 0.03085205 0.48503911 -0.10749842 +H 6.24080800 9.45446600 10.14286260 -0.99827822 -0.68017485 -0.79177981 +H 6.45891540 10.13290880 11.68929580 -1.15849242 0.42134007 2.51019570 +H 10.38514620 8.32113240 12.15593980 -0.78590708 -5.53991917 1.46034465 +H 12.02084340 11.55566820 9.94544600 0.27178285 1.81238356 2.18802460 +H 12.71154000 11.06892060 8.50323720 1.62250764 -0.03616162 -1.41360964 +H 10.62586320 12.14292460 7.99201600 0.05119297 2.40960502 -1.53990460 +H 9.82941760 11.19347460 9.07530700 -3.48392263 -0.22095920 2.86021745 +H 11.48812060 9.45248980 10.32866700 -6.26677808 -1.05185661 10.22661986 +H 10.68524960 9.48041740 7.71055940 4.93217040 -12.80255838 5.75340292 +O 10.48298140 9.17560260 11.93976820 0.50728986 5.95437294 -1.39333654 +O 11.92368680 9.54556140 9.62404380 6.56017253 1.86976609 -11.01288026 +O 10.41765520 10.18331660 7.40284600 -5.20701073 13.69046917 -5.46636154 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=3.0 energy=-114.51940804 stress="-0.0007878982152227896 -0.0008566013897486028 0.0009700696164346379 -0.0008566013897486028 -0.0023313734338071303 0.00037012257718746516 0.0009700696164346379 0.00037012257718746516 -0.0020948130851666962" free_energy=-114.51940804 pbc="T T T" +C 8.12511620 9.11003560 10.96626120 0.48099355 1.47764177 -1.67551703 +C 9.15305960 9.81998880 11.76015840 0.72370744 -1.33161749 0.25228018 +C 6.90808480 9.95829320 10.66808740 1.51036450 -0.09339971 -1.51340899 +C 11.98398220 9.99886100 9.00439860 -0.35689652 1.33522205 -2.21637005 +C 10.83531400 9.92495560 7.96274400 1.41329656 1.38062420 2.65370715 +H 8.59291640 8.77737700 10.04164260 0.14127103 -0.08379515 -0.48136441 +H 7.86419640 8.26305780 11.47475720 -1.01707304 -2.69191194 1.55548502 +H 9.49633840 10.65911360 11.27859320 0.74082113 2.39381276 -1.58337373 +H 8.78984560 10.16241080 12.68082300 -1.04492734 0.56052434 1.91194356 +H 7.19727740 10.83417180 10.07782620 0.00826821 0.12607135 -0.18166003 +H 6.17011780 9.41392800 10.11983060 -0.69669989 -0.53377235 -0.57417836 +H 6.48115520 10.29964280 11.54265020 -1.19078680 0.87987699 2.24523259 +H 10.15989660 8.34515480 12.43906160 -1.21439614 -4.93086063 2.87506634 +H 12.80334280 9.36811600 8.71057480 0.80468770 -0.52209033 -0.41765640 +H 11.62966780 9.64140600 9.90877900 -0.72833668 -0.44520983 2.33568554 +H 10.54212800 8.94861220 7.85785400 -1.19774910 -2.78876157 -0.05354144 +H 11.24729980 10.18750080 7.05462560 0.92892722 1.03120752 -2.67622363 +H 12.82893340 11.62376600 8.49178320 6.42350508 3.68547853 -10.14614229 +H 10.06832200 11.45718380 8.62714920 4.27935835 10.27003008 4.11460711 +O 10.35807880 9.09213160 12.00440920 1.57429566 4.20770913 -2.87071498 +O 12.40786040 11.37303460 9.15819740 -6.57959259 -4.08184303 10.40233063 +O 9.76317160 10.73854240 8.33645400 -5.00303833 -9.84493670 -3.95618678 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=3.0 energy=-139.40997493 stress="-0.001546424113193501 8.16104094283386e-05 -0.00012261035858949915 8.16104094283386e-05 -0.0016843394261067976 0.0008609163821846727 -0.00012261035858949915 0.0008609163821846727 -0.0019121703376686796" free_energy=-139.40997493 pbc="T T T" +C 7.02295340 10.15735700 8.57574820 -3.05894782 -0.55679143 1.15668016 +C 7.92476820 11.18685300 8.08104020 2.14338142 -1.63217146 5.01767084 +C 5.61100760 10.72325320 9.02847420 5.84729693 -3.74138431 6.02217728 +C 11.49184280 9.46757080 9.71985240 0.44402647 -2.26247863 3.27315776 +C 11.09440120 10.58455540 10.53506060 -1.78665260 1.59862917 2.40194268 +C 12.43755880 8.52249560 11.69438480 -1.00889636 0.15508176 0.57945327 +C 11.99876320 9.67302220 12.55527900 1.27612666 0.15138103 -5.22948520 +H 6.80978020 9.41943180 7.83349900 -0.07842314 -0.68347784 -1.20099296 +H 7.42584660 9.55813060 9.39011800 0.44961024 0.09033030 0.55147504 +H 7.51410900 11.73758480 7.38880960 -2.37724490 3.25835299 -3.99267021 +H 8.20209960 11.83598960 8.94879880 -0.24938981 0.27126323 -0.14045173 +H 5.16467360 11.14924760 8.33088300 -4.15195005 3.98356816 -6.48014066 +H 5.02347760 9.94480580 9.45572100 -0.70673407 -0.97872925 0.21699777 +H 5.79411220 11.39557780 9.85839820 -0.04221358 0.65131885 0.30783372 +H 9.35119540 9.87914980 7.99062620 0.63114837 -2.42973636 1.56327935 +H 11.72228340 9.74704860 8.76639240 1.05314281 0.66800556 -2.84622985 +H 10.68592660 8.74795220 9.72845700 -0.69393078 -0.78232999 -0.24858165 +H 11.72411240 7.74736760 11.72030520 -1.62000053 -1.43819805 0.44564161 +H 13.32643280 8.09313720 12.00826840 2.22427815 -0.83336071 0.98078175 +H 11.78435800 11.38688920 10.54329800 1.44927783 1.07076378 -0.26291631 +H 10.14929240 11.06480080 10.22372160 -0.09395921 -0.35616557 0.01025978 +H 11.79658140 9.41114100 13.47757040 -1.17304747 -1.38074062 4.97519794 +H 12.76488260 10.38113240 12.49420000 2.03840177 1.52154754 0.46471484 +O 9.06836420 10.64424960 7.56422520 1.58297533 1.74945097 -3.02114218 +O 10.89993560 10.25941540 11.97104960 -2.60671370 0.63927192 -1.55891855 +O 12.63929660 8.82829340 10.37483020 0.50843805 1.26659897 -2.98573448 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=3.0 energy=-138.63962411 stress="-0.0015675944258542011 0.00016101053195445556 -0.000205663062188156 0.00016101053195445556 -0.0018815870989895799 0.00040839434398517473 -0.000205663062188156 0.00040839434398517473 -0.0015607743850059306" free_energy=-138.63962411 pbc="T T T" +C 7.24803120 9.85550180 8.58367160 -2.09997635 -0.48417874 0.56620876 +C 8.23991720 10.84681900 8.03955620 4.84770815 -5.19548472 6.91056445 +C 5.94470260 10.49403780 9.23457760 9.04291303 6.25832716 -2.68692173 +C 11.48843620 10.85810580 10.15187900 6.18687240 -3.55481302 0.01019406 +C 12.54996820 10.64875660 11.27544980 -3.78476862 0.86152321 -0.55083116 +C 10.44667540 8.86770480 10.93170340 0.62184895 0.85939475 -2.54961662 +C 11.37789120 8.72930480 12.04124580 0.84386463 2.80496528 -0.95750406 +H 6.90735200 9.21085660 7.77786620 -0.08582400 -0.31577296 -0.55468154 +H 7.64781300 9.15294980 9.32744140 0.55464483 0.18358746 0.03674325 +H 7.87521400 11.43046580 7.38463360 -2.45461680 4.25571524 -5.29797198 +H 8.60103140 11.43117260 8.93826980 -0.33579563 0.17343119 -0.65952596 +H 5.58411980 11.19993920 8.52860980 -0.84963765 0.81453778 -0.91375787 +H 5.29414920 9.90482160 9.49386660 -6.89953633 -6.60349601 2.78580576 +H 6.29833780 11.12039540 10.06823480 -0.22155184 -0.12115709 0.29495823 +H 9.92269740 9.81080820 8.16221560 5.31318897 -3.54958992 7.70956598 +H 11.98611660 11.21380200 9.30279240 0.86466953 1.16153881 -1.60953611 +H 10.76418180 11.43273520 10.41162880 -4.92474522 4.17733139 2.10941278 +H 9.58722360 9.40889800 11.16897680 -1.75901224 1.29310236 0.84385191 +H 10.09022340 7.94843160 10.52853540 -0.03239796 -1.17125689 -0.54305770 +H 13.36372740 10.10940920 10.97275060 2.44696484 -1.70153320 -1.27563402 +H 12.82979960 11.58734600 11.60690220 0.99283368 2.26225748 0.88383681 +H 10.92118580 8.32272160 12.87654500 -0.95608289 -0.72255514 2.09436619 +H 12.17650280 8.14056820 11.73298980 1.92864679 -1.58326888 -0.51022772 +O 9.44135400 10.13547100 7.54330820 -6.83704953 4.61889477 -8.27329867 +O 11.91973640 10.05072360 12.36596220 -0.79544285 -1.20032946 1.65409974 +O 11.05355180 9.62335240 9.76022940 -1.60771787 -3.52117083 0.48295720 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=3.0 energy=-140.08868439 stress="-0.0012868973203281934 0.0003431000133590266 -0.001402529166152716 0.0003431000133590266 -0.000773920155807082 -0.00023994574319031285 -0.001402529166152716 -0.00023994574319031285 -0.002148592037425391" free_energy=-140.08868439 pbc="T T T" +C 7.45239040 10.13788060 8.67847640 -0.06906441 3.08743568 -0.77172683 +C 8.47229480 11.17537200 8.14498200 0.92896800 -2.09785384 4.19417610 +C 6.11871840 10.75619660 9.01559720 0.87266488 -3.08298750 0.58291132 +C 12.05033160 8.33202280 10.63682220 -2.92968022 4.61348256 0.96663620 +C 12.46758660 9.80695280 10.31977020 -3.97152246 -3.02842437 -3.82823463 +C 10.13767600 9.17564300 11.82470480 5.31125218 1.95223769 3.99687923 +C 10.56412180 10.57318420 11.51374880 1.25359637 -0.81820467 -1.55378669 +H 7.37817080 9.40645140 7.96142780 -0.42634581 -2.02134023 -2.07673724 +H 7.84810260 9.67694260 9.50028020 1.29924747 -1.28725183 2.59570829 +H 8.13625640 11.60435600 7.31724460 -1.68226747 1.95608927 -3.99761753 +H 8.58114200 11.96248420 8.89660880 0.01064630 0.44536691 0.34492250 +H 5.71809300 11.20816460 8.20600460 -1.51945689 1.64767769 -2.97786263 +H 5.41173920 9.99654020 9.34476380 -0.27238300 -0.25891396 0.18297635 +H 6.20536220 11.45864860 9.75620860 0.26090162 1.98843650 2.22285922 +H 10.25688840 10.57842420 8.63361880 1.02652549 -0.04959253 1.63997508 +H 12.84282060 7.74192360 10.72862280 3.57335788 -2.77411304 0.59024847 +H 11.38445500 7.99048040 9.89726600 -0.93017130 -0.64270012 -1.57344298 +H 9.50779960 8.85156860 11.17173520 -4.22734479 -2.35455780 -4.38787732 +H 9.73034020 9.16098460 12.82515600 -0.38716831 -0.20157440 0.57182059 +H 13.11021560 10.14385040 10.97808540 3.54201329 1.91632886 3.66287857 +H 12.85408520 9.82702400 9.30793660 0.55360660 0.11304953 -0.44431839 +H 9.76169020 11.21618940 11.40190280 -2.09243131 1.45527536 -0.45478158 +H 11.19097760 11.01811520 12.24081140 0.98355146 0.26777253 1.37043894 +O 9.72763200 10.61489360 7.85260260 -0.38492465 -0.32626793 -1.89446208 +O 11.30265460 10.63818480 10.24397720 -0.54447716 -0.02502009 0.65672416 +O 11.32936020 8.34454000 11.88366880 -0.17909376 -0.47435024 0.38169288 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=3.0 energy=-139.8177563 stress="-0.0002723900188869864 0.0004460989947806883 -0.0005993930116896136 0.0004460989947806883 -0.0017045941343447671 0.0009708333462158082 -0.0005993930116896136 0.0009708333462158082 -0.0024859621207125285" free_energy=-139.8177563 pbc="T T T" +C 7.00469140 10.19412500 8.88343260 -2.91670174 4.20720465 -4.02067283 +C 7.89024920 11.36585280 8.55655860 1.22875986 0.54450186 0.34571856 +C 5.52069620 10.63819960 9.01492200 3.59981197 2.11529354 1.00054440 +C 10.69043760 9.10628220 11.77700280 6.15307106 -0.85396222 -1.62806822 +C 11.96817520 9.87043300 12.22146000 -0.70358715 -0.73509897 -2.60092144 +C 11.61695080 8.99010840 9.56380840 -0.23304195 2.39275328 3.38227209 +C 12.81043140 9.81979300 10.00444340 -0.44223685 -2.97231579 0.06865860 +H 7.06819960 9.54527380 8.07542100 0.20076544 -1.71448913 -1.70782594 +H 7.31382540 9.74822760 9.68138140 1.94749707 -2.87437941 5.25335336 +H 7.64742040 11.85624640 7.60401780 -0.07091185 -0.23163242 -0.16007918 +H 7.77970640 12.16141580 9.31767960 -0.05245362 0.02553038 0.16810549 +H 5.17390300 11.11649100 8.15867520 -0.60107738 0.96681885 -1.91900418 +H 4.92718220 9.86257280 9.21342460 -2.56399414 -3.41336767 0.86992698 +H 5.42655740 11.35430600 9.83328960 -0.07104071 0.22171481 0.30126674 +H 9.52512360 10.59221780 9.19667460 2.16130590 -4.01952196 7.14729590 +H 9.90118000 9.39031520 12.26329060 -4.82937699 1.74026434 3.08907308 +H 10.88932800 8.07233140 11.90669840 0.16090572 -1.71303648 0.70677109 +H 11.78324700 7.98428240 9.63743120 0.79881878 -3.09971393 0.41141703 +H 11.35609520 9.19784440 8.60593620 -1.26071926 0.92394651 -3.09304676 +H 11.77251660 10.91155200 12.11872500 -0.23417218 1.49037263 0.01065235 +H 12.21563200 9.64243900 13.20418980 0.83560433 -0.56237232 2.00013977 +H 13.68127900 9.47861420 9.47080600 0.71258295 -0.02714438 -0.57683151 +H 12.64328140 10.82434220 9.84694760 -0.47379201 2.78530441 -0.50554687 +O 9.30038640 11.00336680 8.47225020 -2.85496597 4.16822234 -7.24316776 +O 13.08415780 9.54281980 11.34499920 0.04206904 -0.16336373 2.04300633 +O 10.47018040 9.30285840 10.44439740 -0.53312032 0.79847081 -3.34303707 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=3.0 energy=-139.83100285 stress="-0.001179475162392783 8.326210622983023e-06 -0.0003915141950372417 8.326210622983023e-06 -0.0011396727278970417 -0.0001856826495517416 -0.0003915141950372417 -0.0001856826495517416 -0.00232917270265538" free_energy=-139.83100285 pbc="T T T" +C 7.18301020 10.12417020 8.74609860 -3.23500719 2.95637827 -4.93947895 +C 8.06119800 11.30034000 8.21561580 -1.76444349 -1.43823059 2.63261761 +C 5.72207780 10.60438640 9.05091880 2.74709577 0.73503119 -2.37491383 +C 11.18456020 10.74556340 11.42794260 -1.45056226 -2.22549923 -1.45154957 +C 12.54033740 10.33116240 11.54305460 2.51377094 -1.77378442 1.68303485 +C 10.58192540 8.60609660 10.45651280 4.85318638 3.59504205 7.63217794 +C 12.09937500 8.24953120 10.70458740 -3.09275850 -2.30821849 -4.24719779 +H 7.12210440 9.40573900 7.91414540 0.13625866 -0.25085276 0.07751222 +H 7.59106740 9.69204320 9.52950020 2.20643383 -2.12580548 4.09082290 +H 7.67184680 11.73718320 7.35990040 -1.29460850 0.88953489 -1.94282066 +H 8.09659280 12.04624900 8.97971760 -0.28701234 1.21449155 1.05559817 +H 5.28349180 11.11307700 8.18719380 -0.06192768 -0.08770973 -0.30148191 +H 5.12240100 9.83553320 9.33763680 -1.96399416 -2.46920065 0.88706992 +H 5.76251340 11.31557440 9.79981460 -0.03049101 1.69732729 1.99465096 +H 9.79929640 10.65183340 8.67066580 1.07562853 -0.57122570 1.99120709 +H 11.09321840 11.74355580 11.21125180 -0.23238850 2.80069927 -0.76685014 +H 10.66034360 10.55502220 12.30631140 -1.25542053 -0.46923543 2.09576990 +H 10.06598480 8.34923080 11.37919180 -0.57618453 -0.50036516 0.42300297 +H 10.18493000 8.22048460 9.69527020 -3.14260560 -3.20190912 -6.46970354 +H 13.13070800 10.58423740 10.71440940 0.93164473 0.53883676 -1.86375097 +H 13.07550020 10.75815940 12.40069080 -0.22258487 0.01836808 0.30046093 +H 12.14287320 7.18761300 10.84968960 0.15666027 -1.10701588 0.35663945 +H 12.58492740 8.41760740 9.74065920 0.48801119 0.28015745 -0.70816725 +O 9.30026220 10.90518120 7.91999160 2.50541537 -0.55990484 -3.09980531 +O 12.67385080 8.86666880 11.69224620 1.40891376 3.17175955 3.77851260 +O 10.51924960 10.02356860 10.35436800 -0.41303026 1.19133114 -0.83335754 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=3.0 energy=-140.67933574 stress="-0.0013371079456460384 0.0008108634361118747 -0.00022138574823473046 0.0008108634361118747 -0.00048284686591776793 -0.00033168285137917796 -0.00022138574823473046 -0.00033168285137917796 -0.0012763559419428523" free_energy=-140.67933574 pbc="T T T" +C 7.26420920 10.21685820 8.83444980 2.91754549 0.53601707 -0.31151211 +C 8.34309740 11.35511200 8.56228200 -1.63454554 -4.49187501 -4.13083197 +C 5.91014780 10.73735080 8.94102620 -0.30970844 -3.24958505 1.00715436 +C 12.42587960 10.15708820 10.28606580 0.34914958 -2.18212357 -2.72533169 +C 12.24119920 8.62054920 10.05452460 -3.71302606 2.61759294 1.57593663 +C 10.63927160 10.20997640 11.77517380 0.47287270 0.47661921 -0.08990342 +C 10.41100520 8.73546260 11.55661900 -1.01562742 2.01347654 -1.46025121 +H 7.39136200 9.46654660 8.06566600 -0.01012042 -0.24146056 -0.76529212 +H 7.63926080 9.70101220 9.70584380 -0.13487778 -0.32332020 0.99619258 +H 8.04436000 11.77799520 7.60835920 -0.41705481 0.79072073 -0.30796150 +H 8.34968760 12.02923800 9.27990860 0.03999508 3.52597185 3.74445634 +H 5.59963180 11.20266920 8.10013460 -1.14219317 1.62916067 -3.08668893 +H 5.21378300 9.92605900 9.17888980 -0.31345171 -0.11081198 -0.08881769 +H 5.85715920 11.38550120 9.71804220 -0.37055724 2.41005456 2.67137574 +H 10.13116920 10.81946180 9.06868780 0.78745446 -0.02354015 1.10693240 +H 12.83825200 10.58685380 9.36747420 -0.06451253 0.25697500 -0.24718731 +H 13.14233540 10.25409300 11.01342080 2.09963738 0.48869940 2.38266209 +H 11.30360440 10.38001280 12.63774060 0.13920630 -0.06115587 0.13615337 +H 9.72495680 10.76518080 11.94381640 -0.52070345 0.21448668 -0.00054584 +H 11.54718420 8.50757920 9.22386340 -0.23481022 -0.26655031 -0.58349572 +H 13.11429740 8.11009980 9.89638840 2.41328272 -1.44195038 -0.17467839 +H 10.03039280 8.30032660 12.41743620 -0.95197918 -0.98806816 2.05788744 +H 9.66808560 8.61062540 10.75609080 -0.41177715 0.00328328 -0.34160921 +O 9.59642920 10.81604140 8.27759920 0.60608906 -0.43278049 -0.81485098 +O 11.55924360 8.09788980 11.25176180 3.29143926 -1.71472709 -1.03015911 +O 11.26639960 10.81031740 10.60885700 -1.87172694 0.56489089 0.48036624 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=3.0 energy=-139.27451241 stress="-0.0003903140277304438 0.00027679635580911356 -0.0010037865608081154 0.00027679635580911356 -0.002172773485024255 0.0006317400197080694 -0.0010037865608081154 0.0006317400197080694 -0.0019177745013316825" free_energy=-139.27451241 pbc="T T T" +C 7.09839480 10.02865460 8.66216000 -2.03130987 4.04437621 -4.32691936 +C 8.05589100 11.14432220 8.14915720 0.07928060 -5.39386584 -2.43655349 +C 5.76166740 10.65103960 9.02242380 0.46246251 -0.17153141 -1.79045705 +C 11.75647800 10.58916400 10.15748540 -0.54480717 -0.14079949 1.19843335 +C 10.52248640 10.33500880 11.06305520 1.92570342 2.84409970 -0.35645907 +C 12.83228180 8.78684840 11.20305960 -3.39011338 1.61386317 0.27598410 +C 11.56884620 8.59339180 12.07005280 1.57649647 0.31263958 0.64719286 +H 6.91817540 9.38148940 7.82611780 0.10637031 -0.84862288 -0.63240691 +H 7.49459020 9.53189340 9.41418180 2.04569418 -2.50922382 3.87223159 +H 7.63118060 11.68912580 7.34302980 -0.47051148 0.45564804 -1.11268410 +H 8.25248460 11.77154400 8.88271160 1.27236219 3.29297045 3.82286598 +H 5.23436420 11.17078820 8.21125300 0.30418598 -0.04776508 -0.35795838 +H 5.08894240 9.94636040 9.37947460 -1.48989803 -1.77842974 0.74625238 +H 5.85514280 11.33759400 9.78088100 0.38528319 2.01053874 2.12790584 +H 9.51427460 9.90972280 8.12216540 4.96212067 -13.42823162 10.85407382 +H 11.87511020 11.64015800 9.90636540 0.10612284 0.40327814 0.11920593 +H 11.61845060 10.05591440 9.24087260 -0.08132308 -0.72510381 -1.16332178 +H 12.74073740 8.19466940 10.35360160 -0.20499692 -1.53554085 -2.09189183 +H 13.69093520 8.54866260 11.68671500 2.79680619 -0.81586434 1.84177097 +H 10.62400020 11.01380300 11.93557180 0.06889113 -0.04386044 0.28362066 +H 9.65013660 10.64978320 10.56499060 -1.51388379 0.32996385 -0.91317303 +H 11.46946920 7.55159940 12.32875440 -0.36385357 -0.72750821 0.05375595 +H 11.73227960 9.15511180 13.02192920 -0.17747510 0.00992512 -0.14992665 +O 9.28568780 10.50438120 7.65006780 -5.63381354 14.35040212 -10.76141639 +O 10.41017240 9.04341140 11.42104740 -0.73750508 -2.59157914 0.40126373 +O 12.93355780 10.13742920 10.81791780 0.54771133 1.09022157 -0.15138910 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=3.0 energy=-139.74352746 stress="-0.0011721771093265974 -0.00036745680367376393 -0.0009311954503836435 -0.00036745680367376393 -0.00153900664133321 0.00048653427461123024 -0.0009311954503836435 0.00048653427461123024 -0.0019023498910364328" free_energy=-139.74352746 pbc="T T T" +C 7.04851700 10.06255840 8.88174160 -1.16354354 0.45382160 0.93211447 +C 8.20126160 10.99812920 8.57795640 -2.22267962 1.08611511 0.48479678 +C 5.61293900 10.67390040 8.98431400 4.05314856 2.07953306 0.44798221 +C 12.50955220 10.48719940 10.15605360 -0.77275689 -2.09473138 3.86186414 +C 11.43787140 10.94005400 11.16180660 1.33585315 -1.02252144 -2.87455419 +C 11.92542380 8.15996840 10.56525840 -5.02802660 11.07488966 -1.43701613 +C 10.79211100 8.73280140 11.48948780 1.18739677 -0.71135816 -1.75522678 +H 7.02733780 9.31088220 8.15363320 0.01271426 -1.48080195 -1.51366977 +H 7.24376420 9.54046720 9.80713560 0.27888640 -0.29689268 0.77698715 +H 7.97480280 11.47595620 7.62648840 0.39605198 0.07170395 -0.67611770 +H 8.10505080 11.81912560 9.30101200 0.30136677 0.43984156 0.39840204 +H 5.40145460 11.19113240 8.09378460 -0.51618577 0.84037926 -1.56845789 +H 4.88434120 10.00058320 9.16501360 -2.43845804 -2.60516099 0.67902795 +H 5.61438340 11.43000340 9.77711700 -0.14354923 0.10969947 0.24035717 +H 9.65925860 10.18503240 9.44084440 1.04158870 -1.05186448 4.04915490 +H 13.34131940 11.10444400 10.23919840 1.95352736 1.09710686 0.09830735 +H 12.14620560 10.48482940 9.20443640 -1.24485586 -0.09476641 -3.10674178 +H 11.52051440 8.17741920 9.60279600 -0.97266683 -0.70540239 -2.20205633 +H 12.26538080 7.35459960 10.81852100 3.87673388 -9.20643440 3.07051962 +H 11.81193860 11.01530680 12.10232620 1.68144877 0.33565447 3.25151450 +H 11.04887380 11.85130400 10.87399020 -0.95473791 2.43164509 -0.73406250 +H 9.97302900 8.07809160 11.43439460 -1.76569047 -0.73429277 -0.17651929 +H 11.15843000 8.68897800 12.45757060 0.87150091 0.15117156 2.53843239 +O 9.43723140 10.41185920 8.58850940 0.34733003 0.37451675 -4.32205415 +O 10.39331840 10.05737280 11.16941160 -2.17765833 -1.81891188 -0.38349817 +O 12.93302360 9.13443280 10.55829140 2.06326158 1.27706051 -0.07948599 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=3.0 energy=-139.64080776 stress="-0.0009293338329057211 0.0003398804120160583 6.016331704545117e-05 0.0003398804120160583 -0.0018107773277526535 -0.00037413592997049937 6.016331704545117e-05 -0.00037413592997049937 -0.00113976863492627" free_energy=-139.64080776 pbc="T T T" +C 7.21048540 10.33941880 8.76939120 -0.72900626 3.11310867 -0.91728597 +C 8.10188800 11.54798880 8.33209860 -2.26612593 -0.16521562 0.58194975 +C 5.74504800 10.67810400 8.98636080 1.20282506 1.10109909 -1.07096261 +C 11.29896060 7.91279840 11.29366320 -1.59278254 12.45147907 1.93110113 +C 10.68069700 8.70394000 10.08017800 3.72435143 0.17204813 2.39466486 +C 12.57719640 9.93997460 11.90060500 -6.55292775 -1.48201644 -1.87732497 +C 11.93798500 10.63654560 10.66362360 0.41113081 -2.67023576 1.47282127 +H 7.29312740 9.63617340 8.02821920 0.24942691 -2.13874574 -2.13424926 +H 7.61334660 9.94346480 9.62202800 1.19054681 -1.17921844 2.64589091 +H 7.62500160 11.99317520 7.43817380 0.50044857 -0.16376729 -0.23953698 +H 7.96196460 12.31509840 9.09901640 0.17174377 0.47774795 0.47575805 +H 5.27125720 11.08710980 8.09522900 -0.05785792 0.15585860 -0.43392070 +H 5.19258260 9.84641000 9.26570100 -1.18431940 -1.99729781 0.60561362 +H 5.61865040 11.39989520 9.75499660 -0.09783774 1.00340057 1.01372614 +H 9.80612240 10.93931920 8.85688180 2.99691332 -2.32692309 5.99800390 +H 11.38260400 7.01379380 11.13135280 1.46488814 -9.55111319 -1.63077353 +H 10.60798520 8.14142460 12.13651140 0.02976223 -0.47158233 0.04172654 +H 11.89338960 10.11682940 12.74303300 0.01143106 0.35075674 0.48807244 +H 13.49802160 10.23295380 12.09463500 4.61393228 1.40740990 0.88197591 +H 11.32791160 8.54128940 9.26841240 1.04259224 -0.52932460 -1.76384460 +H 9.74250340 8.41035300 9.86106240 -3.52554763 -1.02581038 -0.73127910 +H 11.85158140 11.63393780 10.85079400 -0.73081923 3.15101234 0.51200935 +H 12.60005520 10.51970720 9.86476500 1.40537756 -0.34587676 -1.85996764 +O 9.42468520 11.23135420 8.12412540 -2.02126520 2.16702525 -6.58275632 +O 10.67196700 10.09610840 10.32006460 -0.76924451 0.74462408 0.73119641 +O 12.57635360 8.55137740 11.65652280 0.51236393 -2.24844291 -0.53260861 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=3.0 energy=-140.23514073 stress="-0.0012581836133605878 0.0006601410457929959 -0.0009927769943402236 0.0006601410457929959 -0.0017618228748029925 -4.516342896319961e-05 -0.0009927769943402236 -4.516342896319961e-05 -0.0013030763980050708" free_energy=-140.23514073 pbc="T T T" +C 6.76763600 10.19399600 8.63241700 2.07202926 0.75182360 -1.50628864 +C 7.79721440 11.28199380 8.14836380 -1.42432928 -1.24190187 0.19178127 +C 5.47935600 10.66412340 9.15352240 1.07240754 -0.10990819 -1.50832525 +C 13.02394580 10.16699520 11.42001120 -0.32191872 -3.08954056 0.59971663 +C 12.10618780 9.53414080 12.47054540 0.09513400 -0.22441601 -2.73984721 +C 11.70156260 9.42708200 9.72845580 -4.89524400 -0.84064495 -1.29892202 +C 10.70400120 8.79910160 10.76152200 0.74286474 2.61005834 -1.29692103 +H 6.67797360 9.53550080 7.80574880 -0.49399765 -0.89805414 -1.25824055 +H 7.30750440 9.61987920 9.31845420 0.90389702 -1.18322358 1.78728088 +H 7.29059020 11.88042240 7.42460820 -0.25745154 0.61549605 -1.11354811 +H 7.96729660 11.91948720 8.96618880 0.56093521 1.24767924 1.58394893 +H 4.99082700 11.21806380 8.41816360 -1.27727288 1.04282757 -1.57699695 +H 4.87381420 9.89216640 9.46364680 -1.58155984 -1.99526133 0.78713432 +H 5.63085820 11.30896920 9.92207620 0.38971102 2.09992116 2.83937094 +H 9.49527040 10.41694880 8.22314140 3.08367138 -2.45614695 4.00899760 +H 14.03054320 10.14143160 11.74836060 1.41820379 -0.22232590 0.26711005 +H 12.75975960 11.13565420 11.27864100 -1.04358509 3.48447820 -0.61618198 +H 11.29374720 10.41377260 9.49545480 -0.11819584 0.91157680 -0.15888345 +H 11.64525080 8.85666460 8.78205680 0.13313543 -0.11392554 0.06683044 +H 12.43536760 8.54315860 12.67158560 0.56991066 -1.42489560 0.35766813 +H 12.08316700 10.07781840 13.34440280 0.00993125 1.48833382 2.24934816 +H 9.69407380 8.82004100 10.41011420 -1.02271701 0.28340637 -0.32397381 +H 10.97346200 7.82183920 10.86012960 0.91487814 -3.41436049 0.61993568 +O 9.00546420 10.81115660 7.59526000 -3.02693161 2.14100771 -4.23378219 +O 10.77862560 9.48712200 11.97991040 -0.85001216 0.48734147 0.64448716 +O 12.93042160 9.45899340 10.17113140 4.34650617 0.05065478 1.62830100 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=3.0 energy=-141.42975459 stress="-0.0006835312073478985 -0.0005125500892591729 -0.0007846053385626835 -0.0005125500892591729 -0.0012752926571726942 -0.00033089771946321494 -0.0007846053385626835 -0.00033089771946321494 -0.0022311455638486873" free_energy=-141.42975459 pbc="T T T" +C 9.33543120 10.86845720 12.40945160 -3.78711915 -1.99305986 2.44808604 +C 10.40630080 11.58133000 11.81243920 2.83181601 0.11633093 0.77148555 +C 7.95572700 11.67216800 12.44377140 0.76947367 -4.71678949 -3.77332749 +C 9.99485860 9.22880020 8.17793380 -1.89610286 0.43175758 3.38888021 +C 9.47026220 8.31938360 9.34538480 -1.73482668 0.90650163 -2.45993743 +C 11.42565620 9.07994780 7.90310680 -4.03537511 -0.29807732 -4.02931438 +C 7.94050360 8.44656980 9.62622380 5.28739626 1.55117904 5.44636664 +H 9.16150400 9.87135320 11.93404520 0.05851108 0.55739581 -0.08171155 +H 9.52339960 10.58396220 13.48034240 0.28749426 0.27543575 -0.42537913 +H 10.18195080 11.84379440 10.83774540 -0.44817040 0.58074378 -2.49482235 +H 10.59631640 12.50285140 12.34130020 0.22298495 0.84397990 0.45933753 +H 7.67021700 11.82199860 11.36957300 0.07954735 0.35976013 0.56019670 +H 7.15959880 11.03786540 12.82652940 -0.13584990 -0.16746574 0.43242819 +H 8.01898100 12.53057600 12.93421880 0.28084620 4.00016932 2.24178138 +H 11.92075980 10.59460620 12.57277340 0.92084783 -0.72338969 3.05775457 +H 9.34959020 9.06076180 7.37801000 -0.82408650 -0.55713721 -2.15854868 +H 9.72604300 10.26396620 8.47536160 0.35383985 0.14430315 0.06466001 +H 10.03945700 8.54055980 10.17155440 1.30265376 0.57157464 2.49619274 +H 9.68192220 7.31404560 9.08790700 0.30854124 -1.51974540 -0.36765532 +H 11.96281780 9.25990680 8.67527620 3.92233150 1.26681937 5.58483736 +H 11.56377800 8.11843160 7.56360620 0.65880011 -2.86624768 -0.47284896 +H 7.74393360 9.45410900 9.95453700 -0.34150563 0.83146001 -0.02232082 +H 7.39158680 8.20100720 8.88621120 -3.97517905 -1.78255681 -5.45079272 +H 7.71641700 7.83962220 10.50322020 -0.25437445 -0.40322309 0.15509166 +H 11.72467240 10.75377940 6.97544560 -0.10390063 1.36334811 0.36860884 +O 11.63450860 10.81091140 11.72777920 -1.09836646 0.84347760 -3.22586170 +O 11.76885160 9.82429860 6.80426440 1.34977276 0.38345553 -2.51318688 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=3.0 energy=-140.97765378 stress="-0.001415051580810085 0.0002459716705909881 0.0002211777686676378 0.0002459716705909881 -0.001980606076011467 -0.0006517218117180006 0.0002211777686676378 -0.0006517218117180006 -0.002350234462989363" free_energy=-140.97765378 pbc="T T T" +C 9.05732940 10.72479060 12.21394640 -0.43081951 3.65106410 -0.05819694 +C 10.22673260 11.70216720 11.87920760 -1.44058641 -4.13681628 -0.37221075 +C 7.72267200 11.51572980 12.22457180 1.64541966 -5.17814797 -2.99066187 +C 10.49635160 9.02927480 8.08441440 -2.43457138 0.70058441 -0.89441240 +C 8.98099620 9.45225040 7.93778600 1.95668188 -0.75089054 0.39330264 +C 10.88064720 8.51456020 9.43999760 1.85149541 -4.62236032 -6.95339119 +C 8.46903760 9.90666180 6.61668480 6.70657214 -1.67356110 0.04856603 +H 9.02747500 9.90732500 11.56490680 0.02244093 -1.35386475 -1.44910714 +H 9.23029720 10.36012960 13.17096060 0.38315762 -0.96458224 2.23750144 +H 10.07983460 12.00778060 10.90827120 -0.62033207 1.36317176 -2.51824745 +H 10.27987220 12.49568000 12.51254780 0.04657822 2.62709483 2.23395812 +H 7.52376380 11.85725660 11.25935340 -0.39063423 0.84534324 -1.97515467 +H 6.93574300 10.86204800 12.46237680 -1.41101310 -1.06435689 0.54016283 +H 7.72370620 12.25659220 12.83733020 0.14553244 4.95045050 4.18632335 +H 11.65062760 10.59071400 12.57764280 0.55933659 -1.04065980 2.21988577 +H 10.69553680 8.36136460 7.26450100 0.38663890 -1.01747373 -0.26708117 +H 11.05874320 9.88443280 7.84016440 1.16156254 1.60819903 -0.21336343 +H 8.82067420 10.17048760 8.67691480 -0.39958394 1.83348727 1.47189093 +H 8.43760000 8.63337700 8.30058460 -1.27872817 -1.73043005 0.45052170 +H 10.63339000 9.08093240 10.13920780 -2.28072968 5.27685638 6.40350980 +H 10.43396360 7.56350480 9.53059260 -1.12670039 -1.43532938 0.54380967 +H 9.09348220 10.71306780 6.27999100 0.31665001 0.90808280 -0.43607015 +H 8.63521880 9.11781900 5.92078420 -0.07099206 -0.89797518 -1.04228980 +H 7.55092480 10.16471120 6.62885700 -6.70296614 1.89077809 0.10712979 +H 12.75045560 9.01063100 9.67458260 -0.22539343 -0.40454165 -0.13861543 +O 11.41684260 10.99940500 11.77724080 1.49039411 0.27851216 -2.09091960 +O 12.24082540 8.19918640 9.44821060 2.14059005 0.33736530 0.56315992 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=3.0 energy=-140.2990378 stress="-0.001007451468861179 -0.00044556309880714 -0.00031899503048846384 -0.00044556309880714 -0.001872970358599805 0.000665684048908074 -0.00031899503048846384 0.000665684048908074 -0.003996848141999802" free_energy=-140.2990378 pbc="T T T" +C 9.13588040 10.61943860 12.42736400 0.51951140 3.65223841 -0.40506424 +C 10.32939640 11.56415380 12.16128020 0.20176588 -4.83586922 -2.52581956 +C 7.84694580 11.37874020 12.40270240 0.94449801 -0.68027629 -1.96330343 +C 9.89741720 8.99916820 7.91785620 3.46842230 -0.60361909 0.61564228 +C 11.25373220 8.19161640 7.82170980 -2.43833043 1.87246629 -0.69561766 +C 10.01323480 10.21462640 8.72655820 0.07188034 0.01236585 1.71760483 +C 11.16841500 7.00315660 6.95476420 2.37698130 -2.75293485 7.78982817 +H 9.13346860 9.85413280 11.75042680 0.09941713 -2.18540837 -2.15877766 +H 9.27395420 10.21050840 13.35121420 0.40612564 -1.41022426 2.98477786 +H 10.19457400 12.00478300 11.19381720 0.14042161 0.34200856 -0.91889845 +H 10.39700180 12.29114780 12.83306520 0.28657530 3.33746515 3.31145301 +H 7.66022760 11.83305180 11.44782420 -0.00663229 0.32378527 -0.99704584 +H 7.02856320 10.77988800 12.59330800 -2.02285134 -1.70305332 0.49173042 +H 7.79177640 12.14332160 13.07181420 0.12947579 2.43696554 2.34321453 +H 11.74441500 10.47834200 12.83314760 3.20284136 -6.51059661 15.10228019 +H 9.54654120 9.21881740 6.97774200 -0.94932478 0.61337899 -2.63103981 +H 9.23267220 8.38583480 8.38361420 -2.40788035 -2.17567825 1.37663541 +H 11.58002920 8.03736280 8.79679580 0.57759772 -0.92327415 2.12327508 +H 11.95097960 8.88214740 7.45946280 1.51292119 1.31655458 -1.00649996 +H 10.44678260 10.06823260 9.72434840 0.27826509 -0.67135961 0.26249876 +H 10.62886980 10.93341020 8.31257080 1.86963521 1.52696935 -1.39091926 +H 10.47831420 6.29791400 7.42520300 -0.37095120 -0.32876372 -0.14624575 +H 10.90817100 7.17839360 6.07268640 -2.27168703 1.59992080 -7.80139300 +H 12.13210000 6.48580860 6.98597660 0.25195999 -0.17741281 -0.31895321 +H 8.17888600 10.39880440 9.25794580 -2.32658907 -1.89743180 1.32321759 +O 11.58653140 10.79330380 12.11477720 -3.92155668 7.24869693 -15.25656919 +O 8.82925240 10.93176500 8.88931460 0.37750792 2.57308660 -1.22601111 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=3.0 energy=-139.20462789 stress="-0.0010794131730223785 -0.0018108579555675415 -0.0003844980147646903 -0.0018108579555675415 -0.002619305628055261 0.0007833202867317735 -0.0003844980147646903 0.0007833202867317735 -0.0028723483667500538" free_energy=-139.20462789 pbc="T T T" +C 9.17422680 10.56847600 12.22223880 -1.84755719 2.53139216 0.31795298 +C 10.26769920 11.46563520 11.92632280 3.32651690 0.34055058 -2.09573022 +C 7.85381440 11.38044020 12.35733060 1.58157226 -2.62024557 -3.98561950 +C 10.18934820 9.01769900 8.64430520 1.40984873 3.64904487 -7.05449442 +C 11.11392940 8.41076020 7.51129400 -4.28815842 -7.22850946 6.68760020 +C 9.12717780 9.93300260 7.94580760 1.35677533 0.53470092 4.35488984 +C 12.15386840 7.45365980 8.19847220 0.25160880 3.07399604 -2.38065675 +H 9.11326320 9.82177080 11.51076340 -0.37842643 -1.76827589 -1.69281241 +H 9.35550160 10.16480560 13.14819960 0.49473872 -1.54610502 2.57718095 +H 10.15219920 12.06703100 10.99489140 -0.06799789 -0.53031868 -0.01403832 +H 10.47567760 12.22576340 12.63106500 -0.15797910 0.98704048 1.51940320 +H 7.60410980 11.81983120 11.39503940 -0.11315249 0.29525382 -0.40654682 +H 7.07932080 10.73063000 12.57311100 -1.89158166 -1.57280058 0.57790482 +H 7.86935440 12.09407860 13.04071380 0.40985162 3.41868074 3.36994291 +H 11.75301640 10.33202900 12.38173700 3.43263808 -10.27590967 14.86608513 +H 9.75105880 8.36365660 9.19366320 -2.92281890 -4.75829011 3.48252108 +H 10.79262000 9.59355860 9.23366660 1.74049753 1.90354809 1.90286364 +H 11.51770960 9.05573440 6.96682400 3.59632052 5.81907790 -4.68037299 +H 10.45548640 7.75424120 6.92128480 0.03767177 0.12929400 -0.39910975 +H 9.61225180 10.63855020 7.34849080 1.02852329 1.32573946 -1.39038214 +H 8.48069340 9.37417980 7.36865000 -1.91936109 -1.24380036 -1.15378948 +H 12.80682820 8.03609560 8.81033480 0.73834886 0.61116190 0.71953231 +H 11.75492280 6.72087180 8.77449720 -1.69415223 -2.33102792 1.83059680 +H 12.75719040 6.99764340 7.44833080 0.76304531 -0.61103579 -0.84357257 +H 8.86682500 11.16331480 9.43928200 7.12109552 6.28387051 6.10484820 +O 11.60091200 10.77651500 11.74515940 -4.78952583 10.74844972 -14.98852386 +O 8.36499920 10.68882940 8.96827620 -7.21834201 -7.16548214 -7.22567284 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=3.0 energy=-141.7541617 stress="-0.0008651102768606822 -8.238305208454082e-05 2.5590412110449892e-05 -8.238305208454082e-05 -0.001325150000590996 0.0003843303491050417 2.5590412110449892e-05 0.0003843303491050417 -0.0026849296164689115" free_energy=-141.7541617 pbc="T T T" +C 9.06774340 10.52288080 12.30241200 -0.66701488 4.52082603 -2.19876390 +C 10.25096160 11.54578000 12.19530360 -0.18585153 -5.68540545 -1.67375145 +C 7.69883260 11.27778620 12.27375920 2.49308688 -1.69619481 0.00564096 +C 10.67396260 9.03766920 8.17952460 -4.06245839 -0.70395063 1.29548618 +C 9.46680960 8.27036680 7.48525920 1.23274096 2.06407226 1.55682462 +C 10.34899400 10.48009940 8.49263640 -0.51069501 -1.30126154 -1.03101220 +C 9.79885200 6.88247380 7.12233640 -4.01994933 0.05273471 3.25354361 +H 9.08217860 9.92468480 11.44759940 0.30610267 -1.36991113 -1.60261505 +H 9.16378280 9.96114160 13.12781100 0.33451267 -2.23842348 3.31475587 +H 10.11931820 12.15102300 11.38739240 -0.48703580 1.95353658 -2.49409820 +H 10.33894120 12.08329260 13.02483900 0.57422318 2.45353590 3.93451291 +H 7.58289680 11.82841760 11.40202940 -0.17773161 1.00523787 -2.14819753 +H 6.89863020 10.62013420 12.37702860 -1.63430640 -1.37010563 0.20314577 +H 7.67251060 11.96333340 13.03424800 -0.23109016 1.89726348 2.38582422 +H 11.64279320 10.19504280 12.50252720 0.83645507 -3.63735362 3.65113003 +H 10.82414480 8.53588760 9.12642460 0.47049603 -0.40866857 0.62212897 +H 11.51495200 8.96313320 7.60717140 2.60249459 -0.14392087 -1.73927857 +H 9.22612320 8.86651540 6.64837120 -0.33655907 0.74012652 -1.70278283 +H 8.57269140 8.40521800 8.10937340 -0.04078742 -0.46619522 0.33436370 +H 10.11893840 11.00751500 7.60163080 -0.59477990 0.52071139 -1.52529136 +H 9.49983200 10.60206620 9.11890500 -1.55900140 -0.32592634 0.91728136 +H 10.57560960 6.79685900 6.53572640 4.35388206 -0.45418993 -3.22170176 +H 9.92817780 6.31370540 8.02655440 0.46717743 -0.59375512 0.67139249 +H 8.94063660 6.44755280 6.67071420 -0.94636382 -0.74043749 -0.86803672 +H 11.59650780 10.91071560 9.89577880 0.24604557 -0.49148353 1.38678613 +O 11.49571080 10.82085480 11.88241700 -1.18241487 4.16792434 -3.46861338 +O 11.38804380 11.15926420 9.00163800 2.71882248 2.25121425 0.14132611 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=3.0 energy=-142.79171049 stress="-0.0011205605279045652 -3.0029111257394776e-05 0.00015427563153217123 -3.0029111257394776e-05 -0.0010063549730209619 0.00015706847593016632 0.00015427563153217123 0.00015706847593016632 -0.0013690586178350009" free_energy=-142.79171049 pbc="T T T" +C 9.01904200 10.81060220 12.60632940 -0.29453992 1.65890062 -0.72936614 +C 10.19538220 11.71012740 12.30951800 0.17436303 -0.39512481 -0.50999643 +C 7.68452880 11.44564000 12.21171460 0.87321355 -0.66160474 3.07257629 +C 10.58797740 8.77478660 8.06692920 -1.68998795 -0.08492908 0.96291073 +C 9.24125200 8.83693960 7.31341260 1.29543382 -0.03067239 -0.79970046 +C 10.58636240 9.69605040 9.29936480 -0.37114319 -0.46127383 -3.51663033 +C 9.24021880 7.91619480 6.08183220 -0.51828989 2.10075213 0.45089938 +H 9.14929260 9.91279560 12.08927820 0.24991609 -1.84959212 -1.17764191 +H 9.06356560 10.54871460 13.62302620 -0.15837479 -0.33853533 1.83193386 +H 10.13304500 12.09433340 11.29286440 -0.16160961 0.18089214 -0.70860865 +H 10.17594740 12.56685080 12.93673800 -0.13400352 1.13524642 0.90836932 +H 7.63016940 11.66010240 11.21842820 -0.10144970 0.70536073 -3.16850530 +H 6.87998160 10.78899320 12.47216520 -0.80899985 -0.64671895 0.14136407 +H 7.52491940 12.34707460 12.78797200 -0.10329026 0.66726496 0.21219433 +H 11.61908360 10.53658320 11.81881300 0.60665206 -2.20748240 -2.53900259 +H 10.74805300 7.75363320 8.42486760 0.13212338 -0.31335751 0.04866823 +H 11.39938660 9.02545240 7.42344600 0.93480475 0.33489600 -0.83310314 +H 9.07651220 9.86585420 6.98403840 -0.12370859 0.34734601 -0.06557023 +H 8.42730300 8.58636220 7.97143020 -0.58843676 -0.25562476 0.55841604 +H 10.44482240 10.69861820 8.98606980 -0.37391241 1.67234346 -0.65971875 +H 9.79977560 9.46251860 9.90919840 -2.56892228 -0.78686548 1.67188987 +H 10.01903180 8.16737900 5.38772280 0.67882522 0.31433884 -0.54801307 +H 9.37098240 6.93371140 6.36711020 0.38231735 -2.53362339 0.73016456 +H 8.29993040 7.97619040 5.56497500 -0.74848178 0.08842865 -0.48477362 +H 12.45133560 9.80391960 9.61530040 2.70970962 0.80294929 -1.62382330 +O 11.46210500 11.12044100 12.51285160 -0.13550463 1.74213612 2.69162334 +O 11.67785140 9.57883480 10.05381580 0.84329626 -1.18545057 4.08344391 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=3.0 energy=-142.00266493 stress="-0.0011449005597672995 0.00033645984032074577 0.00030071805052268554 0.00033645984032074577 -0.001211711471005382 0.0002548577945146358 0.00030071805052268554 0.0002548577945146358 -0.002394595146497846" free_energy=-142.00266493 pbc="T T T" +C 9.15036120 10.68445980 12.24573140 -1.65599473 2.13665909 -0.18911128 +C 10.27153640 11.67136680 12.16924700 -0.00363536 -1.31037123 -0.61202691 +C 7.76392380 11.37346220 12.03508020 2.45289834 -2.17155412 2.26937576 +C 10.37242420 8.75227380 8.16263560 -0.15115670 -0.29446043 2.47696536 +C 8.92367640 8.97163540 8.21221580 -2.55629882 -0.53265513 -1.94011762 +C 11.14043200 9.93163100 8.62358580 0.40543309 0.88852460 -0.06241742 +C 8.03513820 7.78444580 7.68960480 3.11610214 2.76337637 0.27280374 +H 9.24040840 9.93422220 11.53758420 0.54085528 -1.60589062 -1.92728438 +H 9.17187760 10.17359660 13.16109920 -0.09428673 -0.75741274 1.91313297 +H 10.21311380 12.17138200 11.23551860 -0.14702758 0.92461523 -1.19488352 +H 10.20781080 12.38886340 12.94256700 -0.12114578 1.18947967 1.29061764 +H 7.66978860 11.81885020 11.13561280 -0.25828673 1.58665568 -3.28356881 +H 7.00545280 10.67585720 12.19253600 -1.57453487 -1.53095813 -0.04524798 +H 7.62951620 12.05167840 12.80791920 -0.29787655 1.93136046 1.56766801 +H 11.66526620 10.57434100 12.87774120 0.82366985 -2.77940613 4.41040874 +H 10.62691060 7.90919220 8.81866220 0.16494376 -0.27579150 0.01594224 +H 10.65942120 8.50420680 7.20791480 0.87529430 -0.76016402 -2.74435099 +H 8.60489040 9.84317780 7.62922640 0.25878295 0.36067564 -0.32241214 +H 8.55253340 9.19354380 9.16265880 -0.32589140 0.43646083 2.20568914 +H 10.87417980 10.83488020 8.08574380 -0.52841008 0.58139925 -0.63853143 +H 10.99514860 10.18310740 9.65033300 -0.60931701 0.00109728 1.22839749 +H 8.32594120 7.57081080 6.72051320 0.56404137 -0.53540489 -2.46742961 +H 8.24178340 6.96391520 8.24050760 0.65505329 -3.06785032 2.07961765 +H 7.03887760 7.95312900 7.70870900 -3.44047367 0.91051409 0.16819476 +H 12.79977180 9.57276500 7.65791260 0.01877342 0.00519481 -0.04816986 +O 11.52794980 11.04588280 12.13247320 0.31083223 2.36190745 -4.22117806 +O 12.52880640 9.78540980 8.56776240 1.57765599 -0.45600120 -0.20208350 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=3.0 energy=-141.10505767 stress="-0.001192029071705201 0.000570567307082253 -0.0001090085123778633 0.000570567307082253 -0.0015956737271097246 0.0003515197904453157 -0.0001090085123778633 0.0003515197904453157 -0.0029694335931730507" free_energy=-141.10505767 pbc="T T T" +C 9.09233740 10.54994300 12.08260120 1.70144766 2.47416559 2.44399817 +C 10.34889140 11.44862300 11.77938240 -1.68466112 -2.80495621 1.14295140 +C 7.82829920 11.32340440 12.10790960 0.72146000 1.71261563 0.59029154 +C 10.19717760 9.47143160 8.50498360 0.31176798 -1.18079298 -3.18353021 +C 11.53373760 9.02762080 8.11714580 3.56708230 -0.15637024 0.78928108 +C 9.23489200 8.39389360 8.52783220 -1.90016630 -0.98029411 -1.15138471 +C 12.64512640 10.14815920 8.14867360 -4.84784340 -1.33244396 1.49223634 +H 9.04842260 9.79735760 11.39841300 -0.12174744 -2.42567523 -2.13763577 +H 9.25258360 10.12102840 13.08337360 0.06554377 -0.29767660 0.06214995 +H 10.14649280 11.92481660 10.89216260 0.03397683 0.95722967 -2.88538268 +H 10.37614180 12.23026360 12.46078200 0.22400961 1.75365276 2.02687115 +H 7.60893440 11.78848080 11.18445440 -0.11400295 0.70177711 -1.57374528 +H 6.99946220 10.74341500 12.29965340 -2.06365011 -1.79440565 0.57574378 +H 7.76715260 12.13947480 12.84717460 0.41313587 -0.04074603 0.15087486 +H 11.67065440 10.32512360 12.45172140 2.05613641 -6.17089933 11.27389920 +H 10.23520440 9.89385200 9.39294060 0.18360862 2.23834073 4.64161508 +H 9.86894960 10.20378420 7.81974700 -0.58020291 1.36809561 -1.16238833 +H 11.59520460 8.58687140 7.15428620 -0.34667703 -0.57764080 -1.44112419 +H 11.92465080 8.22107740 8.78209140 -0.39726464 0.16348184 0.03536067 +H 9.09503320 7.86714160 7.58122580 0.40768027 -0.00379016 -0.79022897 +H 9.46793840 7.62832600 9.19078420 1.10664603 -1.62836458 1.58670856 +H 12.33524500 10.90301580 7.53297720 -0.77029504 2.32348289 -2.01899664 +H 12.66258000 10.55502260 9.11015980 0.21053158 0.74134923 1.99516443 +H 13.54822620 9.85285660 7.88963860 4.42892651 -1.78198174 -1.33374887 +H 7.57149220 9.43547120 8.41098680 -0.00075416 0.05405071 -0.07521143 +O 11.53639480 10.71864460 11.74107980 -1.26042487 5.90797316 -11.67575734 +O 7.94897160 8.74308480 8.97928600 -1.34426347 0.77982271 0.62198821 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=3.0 energy=-141.48114432 stress="-0.0009735737057635637 0.00041569327086263773 -0.0008159835083270741 0.00041569327086263773 -0.0017351652395301263 -3.798749726457125e-05 -0.0008159835083270741 -3.798749726457125e-05 -0.001983943373492022" free_energy=-141.48114432 pbc="T T T" +C 9.23134020 10.66134880 12.39568160 -1.80637080 2.85083396 -7.18897606 +C 10.36600200 11.53403800 11.87039380 -0.50992037 -1.87556545 0.08186243 +C 7.86827380 11.41847260 12.17751440 1.11239394 -3.75303396 2.18585139 +C 10.17340820 8.99095300 8.67503040 0.02373194 -0.26548581 -0.71091034 +C 8.77090020 9.25336580 8.17605660 -0.63020790 -2.58581949 1.14205512 +C 11.25009540 9.39354840 7.67831360 -0.81679552 -2.27461397 1.15530273 +C 7.60782720 8.74669220 9.09753200 9.03380259 0.42402091 2.99229187 +H 9.21700520 9.79794100 11.74555620 0.01326642 -0.77029690 -0.20023138 +H 9.38371460 10.37939000 13.30395520 0.83031708 -1.68369472 6.09794928 +H 10.22058480 11.87436140 10.87718180 -0.62888591 0.26550868 -1.41462048 +H 10.46085860 12.38478720 12.44168960 0.12678411 2.50678155 1.77487544 +H 7.68008080 11.71252700 11.21846840 -0.31643827 0.67134073 -2.93774256 +H 7.05816240 10.76728300 12.53226140 -0.19551951 -0.04652976 -0.17276842 +H 7.85576380 12.22856860 12.79662560 -0.11701186 2.71048662 1.80784534 +H 11.82157580 10.55240620 12.67037680 0.51459530 -0.63350420 1.77284465 +H 10.37659640 9.50014040 9.58065680 0.18011752 0.82814146 1.36431004 +H 10.31196320 7.94110560 8.90568760 -0.03925958 -0.79213482 0.08256350 +H 8.65193960 8.76903100 7.22768400 -0.09917430 -0.46276678 -1.05545052 +H 8.64266580 10.25394440 8.00968200 -0.35097669 3.08362863 -0.50897482 +H 11.09532600 8.89391940 6.76051480 -0.45247410 -0.96269321 -1.63133846 +H 11.19987940 10.38274380 7.47981020 -0.40232595 3.70473777 -0.69043626 +H 7.79167480 7.73532780 9.30925480 0.06319845 -1.88649608 0.24845237 +H 7.72472420 9.24750280 10.06465300 -0.27289839 0.20744719 0.18978181 +H 6.75690660 8.88127620 8.74877200 -7.99571872 1.34054889 -3.39349753 +H 12.67655080 8.29126800 8.42313860 -0.04516384 -0.15136844 0.01779756 +O 11.58879000 10.86645360 11.81855180 0.97450120 -0.25648994 -1.80399054 +O 12.54770620 9.19957300 8.10809260 1.80643316 -0.19298286 0.79515386 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=3.0 energy=-125.28760979 stress="-0.00093997312184472 0.00015003830219415473 0.0005056938102089175 0.00015003830219415473 -0.0012576868516492588 -0.00024097988011285304 0.0005056938102089175 -0.00024097988011285304 -0.0015830095865046342" free_energy=-125.28760979 pbc="T T T" +C 7.36832640 9.57210640 11.05788660 1.14638500 0.28433731 -0.16430752 +C 8.42734260 10.61475020 11.56472740 1.87084216 -3.94577046 -6.02792280 +C 6.00007400 10.14828680 10.77939240 2.97146042 2.38578312 2.44171517 +C 11.68746080 9.61241860 8.21160420 -2.79430081 -1.16063167 -0.18424696 +C 12.31241860 10.32316920 9.33787680 4.80404718 -3.90115089 -3.81402090 +C 10.75186600 8.47381840 8.65090320 1.61519594 1.35753452 0.29854647 +H 7.77164080 9.05002860 10.17248940 0.05545036 0.20159279 -0.03624850 +H 7.31245480 8.81078820 11.81167940 -0.18885142 -0.79526235 0.81175048 +H 8.59315320 11.31804640 10.74075500 0.06418767 0.31620720 0.06170236 +H 8.09694300 11.06989900 12.34741320 -2.02679453 3.06500156 5.29369198 +H 6.10017780 10.90772860 10.06159520 -0.03230617 1.26026199 -1.46878142 +H 5.33398560 9.47130020 10.48522200 -2.93732554 -3.01071026 -1.26531850 +H 5.65313400 10.66300340 11.68020100 -0.36534567 -0.01158861 0.25663317 +H 9.65892320 9.38830060 12.46373680 -0.21372372 -1.79169142 2.00448452 +H 11.09004380 10.28199520 7.61061640 -0.41850975 0.80799011 -0.29029153 +H 12.33776500 9.18276900 7.50332800 1.72144781 -0.48897536 -0.83317320 +H 11.68041640 10.73899920 9.92509560 -4.45553423 2.92035049 4.13617260 +H 12.90862500 9.58797600 9.87821160 0.05811963 -0.50096710 0.81474071 +H 10.04579400 8.81044380 9.33513800 -1.56226500 0.88641182 1.50833938 +H 10.23782980 7.99507020 7.89861240 -1.21076305 -0.94261872 -2.31939482 +H 11.27472600 7.71190980 9.15000780 1.15569621 -1.29249772 0.93762564 +H 13.86428360 10.96998660 8.28537480 0.44040944 -0.70497645 -0.46191349 +O 9.73426440 10.00663100 11.77738160 -0.33098910 2.05716875 -1.91216012 +O 13.17189080 11.28731820 8.85823680 0.63346717 3.00420135 0.21237728 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=3.0 energy=-125.77293306 stress="-0.0013801274349490248 0.00046356630121662055 8.004025170206753e-05 0.00046356630121662055 -0.0011200153695314738 0.00010068422413969106 8.004025170206753e-05 0.00010068422413969106 -0.0010144568013908696" free_energy=-125.77293306 pbc="T T T" +C 7.14314200 9.46063300 11.22008160 -1.09777619 1.62154884 3.51605339 +C 8.05682060 10.42980680 12.06550080 -4.39898684 1.88016208 -3.28605168 +C 5.94508020 10.12510240 10.62896780 0.59700707 -0.78877974 -0.10923631 +C 12.54873340 10.05274040 9.22239360 0.56908135 0.75815267 2.26611330 +C 12.09978600 9.88355760 7.83996540 -1.16755624 -2.28616277 0.83257641 +C 11.51887220 9.91692320 10.32914420 -1.47194476 -0.67403879 -0.74611570 +H 7.70619000 8.99875400 10.51284960 1.91467469 -1.60843485 -2.38764646 +H 6.79300840 8.72546560 11.94422860 0.00483240 -0.59832361 0.14875578 +H 8.35274320 11.22011920 11.35591980 0.48672806 0.35435851 -0.30963728 +H 7.41128220 10.97369300 12.75249040 -0.36718062 0.06747016 0.54095440 +H 6.18978720 10.88510220 9.96559460 0.83024702 1.73436955 -1.64444079 +H 5.32776620 9.46492100 10.07801180 -0.71343330 -1.17211352 -0.77304474 +H 5.30072140 10.58588840 11.30320040 -1.17371233 0.82475245 1.91153770 +H 9.63527820 9.48936280 12.13019580 1.78688392 -1.12882027 -1.40509065 +H 13.34300300 9.39667720 9.48037440 1.11603387 -1.12136889 -0.03064415 +H 12.99674840 11.02410520 9.38301100 0.33579055 0.94132702 -0.23315855 +H 11.64142640 8.87317560 7.78110860 0.25167879 -0.02166734 -0.33627554 +H 11.27869400 10.51798380 7.71305600 -1.71624836 1.64263880 -0.73393823 +H 11.04944420 8.91108580 10.31602700 0.09191060 0.03965644 -0.06720660 +H 11.86007380 10.06810440 11.33691000 0.76986635 0.17725752 0.58675627 +H 10.68962360 10.62134920 10.20318060 -0.21564998 0.24946474 -0.15908956 +H 13.42060880 10.82774240 6.91641040 1.68449847 3.65933571 0.01083315 +O 9.03281060 9.87521320 12.72279340 2.13973891 -1.19359720 3.78350894 +O 13.06775040 9.99149060 6.87936080 -0.25648344 -3.35718751 -1.37551309 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=3.0 energy=-124.7347539 stress="-0.0005913543037014961 -0.00026847347191049465 0.00032340956251207336 -0.00026847347191049465 -0.002175617940461212 0.0010823625419862325 0.00032340956251207336 0.0010823625419862325 -0.0017048214937976955" free_energy=-124.7347539 pbc="T T T" +C 7.45698300 9.46412480 10.99068180 0.86928512 6.53014938 -4.36530335 +C 8.49812740 10.50074140 11.36999680 0.66044183 -1.25331298 2.01059176 +C 6.15115360 10.13069680 10.77332220 -0.15712256 2.24591533 -0.02406959 +C 12.08315460 9.34131000 9.18323000 2.39417188 -2.30887127 0.56713740 +C 11.88986200 10.60934000 8.47670500 0.32097576 0.00502888 0.30340241 +C 13.28005500 9.26290860 10.21417220 -1.33313532 7.82053190 -4.67012010 +H 7.76796820 9.06595340 10.07646760 0.69182984 -1.12440588 -1.72445935 +H 7.39927880 8.78878600 11.64369600 -0.46888845 -5.71681054 5.55025173 +H 8.67294360 11.22727400 10.63513260 0.17104920 1.07244172 -1.52468992 +H 8.18045160 11.05485360 12.27292900 -0.12561709 -0.00489540 0.12174740 +H 6.11608580 10.92224160 9.99050500 0.50484020 -0.26137091 0.17354053 +H 5.39848700 9.48228580 10.49678920 -1.81142825 -1.93222364 -0.75433205 +H 5.75725800 10.61879580 11.65889600 0.01730019 0.29031556 0.66336824 +H 9.71657880 9.30657800 12.21664580 -1.05582158 -7.42548456 7.23023064 +H 11.22869840 9.07064460 9.71123740 -2.02416883 -0.32838364 1.10168133 +H 12.24043620 8.49903400 8.47867720 0.02622871 0.17108119 -0.26636137 +H 11.70676440 11.37392180 9.19253060 -0.28837977 1.08972467 0.88629546 +H 12.78395160 10.87407000 7.96830260 1.40052609 0.49504372 -0.83526065 +H 13.13766860 10.09738000 10.91659360 0.04411314 -0.10590095 0.28583206 +H 13.36631140 8.44329480 10.67405700 0.47732623 -6.73138243 3.59350932 +H 14.19905720 9.50718540 9.66936560 0.32057853 -0.14229400 0.01168610 +H 10.87824240 9.93683060 6.99159640 0.29897566 -2.15404170 -1.92571295 +O 9.80437920 9.91035100 11.63425940 0.72729317 7.58652079 -7.35680093 +O 10.80413440 10.61446140 7.61373360 -1.66037368 2.18262477 0.94783588 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=3.0 energy=-125.73174941 stress="-0.0011524268398561818 -1.0664910333960604e-05 0.0004105284657515332 -1.0664910333960604e-05 -0.0016477492841468382 -0.00038918440820129584 0.0004105284657515332 -0.00038918440820129584 -0.00120935038300117" free_energy=-125.73174941 pbc="T T T" +C 7.11744220 9.55906120 11.28528900 -2.21687904 0.94410697 0.64613346 +C 7.95395740 10.54369940 12.02817800 -0.20838274 0.65614963 0.08393759 +C 5.86803120 10.17865480 10.60438340 2.56479585 -1.19347903 2.35399160 +C 12.38417820 9.53084020 9.14917920 1.14813789 -0.32668509 2.48668923 +C 12.29787320 10.33029420 7.90988500 -1.84957633 0.06386155 1.72812789 +C 11.51871740 9.96362620 10.34868360 0.43879516 -0.53112543 -1.95779951 +H 7.66992640 9.07641500 10.56778300 1.73993635 -1.28385382 -2.13904806 +H 6.78956840 8.77901620 11.94234020 -0.30006869 -0.66799073 0.87454116 +H 8.35497300 11.28161960 11.31875640 0.24304896 0.25082896 -0.16477270 +H 7.31572780 11.10555140 12.71499020 -0.07279996 0.15905213 0.31847015 +H 6.15587900 10.89172060 9.95111420 1.05414263 2.81467115 -2.33175218 +H 5.35167480 9.49376760 10.06223520 -1.67786706 -2.49779104 -1.63851733 +H 5.23180080 10.59442580 11.30350320 -1.54634049 1.05439550 1.75478739 +H 9.57512620 9.57353000 12.25851220 3.03880134 -1.98172493 -2.71593564 +H 12.16161900 8.52061700 8.96702420 -0.50137478 -1.82837006 -0.64494982 +H 13.43205540 9.47486760 9.53062620 -0.06084264 0.25464652 -0.26982108 +H 11.26006780 10.37057880 7.64689300 -1.10376104 -0.06761052 -0.66751592 +H 12.52065880 11.31273620 8.18308480 0.71486058 2.45083775 0.34525005 +H 10.49420040 9.94646300 10.07986320 -1.53086261 -0.07884119 -0.40776735 +H 11.63737820 9.37738440 11.21587340 0.43355016 -1.17563188 1.13309716 +H 11.73149420 10.93991460 10.62310020 0.52342458 2.35968642 0.65414065 +H 13.91302820 9.90653280 7.07599880 2.56253956 -0.00336693 0.41331875 +O 8.97923080 9.96443340 12.81103720 -2.61564357 1.76456817 2.96127090 +O 13.00986520 9.87680340 6.86487880 -0.77763408 -1.13633411 -2.81587639 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=3.0 energy=-125.27024024 stress="-0.0011462982021813312 9.268422599117233e-06 0.000362611732350651 9.268422599117233e-06 -0.0014809826389897101 0.0011811146195948787 0.000362611732350651 0.0011811146195948787 -0.0011042037170138192" free_energy=-125.27024024 pbc="T T T" +C 7.38886420 9.42468020 10.97460740 -0.72558014 4.03818744 -0.63336957 +C 8.51292180 10.42737680 11.41066660 -4.05156851 0.64711059 -0.08449694 +C 6.00247600 10.13020440 10.72814400 2.92925844 -0.21377025 2.77339650 +C 12.71343680 10.22960640 9.09402000 0.29966361 2.05230019 0.47013190 +C 11.36297520 9.75668180 8.62094360 2.98941441 1.88685128 -3.76098185 +C 12.71498380 11.10674180 10.40010480 -3.68724669 -2.45737898 -1.79470479 +H 7.70364240 9.03270520 10.06727340 0.73915381 -1.23657409 -1.98338583 +H 7.30103980 8.68104040 11.67775260 -0.24715519 -2.04489183 1.95450113 +H 8.70818440 11.15845760 10.64486480 -0.09931669 0.57145912 -0.76505139 +H 8.15028660 10.98822700 12.28663100 -0.28286626 0.31228411 0.28786774 +H 6.09936700 10.88521320 10.03273740 0.25938259 1.75100049 -1.98216909 +H 5.28521340 9.45704860 10.44385240 -2.05008294 -1.83540154 -0.75954531 +H 5.72034500 10.63201960 11.65119340 -0.40135629 0.04830622 0.43144662 +H 9.58882560 9.15169840 12.27079800 -0.33150806 -2.62403928 2.40537204 +H 13.33225120 9.40539780 9.25962880 1.20561475 -1.80049425 0.29846281 +H 13.22984780 10.81658820 8.30800700 -0.24980043 -0.03642898 -0.10341278 +H 10.92842500 9.18012560 9.29449980 -2.10123087 -3.10000005 3.08388468 +H 10.74906940 10.60046380 8.46674320 -1.19385971 1.42643484 -0.25139853 +H 12.18644280 10.53419960 11.17238800 0.23379711 -0.03482361 0.33604305 +H 13.62963660 11.41488280 10.70165720 3.15234827 0.94302646 0.93381421 +H 12.06273640 11.93189980 10.21027260 -0.43650212 1.15447256 -0.06532101 +H 11.85753060 9.49443980 6.75827060 3.77270506 4.75128006 -5.60718219 +O 9.66353460 9.82989120 11.66454520 4.29259483 0.57199999 -1.66274056 +O 11.46585220 9.01971280 7.36124400 -4.01585898 -4.77091046 6.47883916 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=3.0 energy=-125.0864084 stress="-0.0013737257749404804 -0.00029787121707075157 0.00020858736525136045 -0.00029787121707075157 -0.002427634531365145 4.7851303660715604e-05 0.00020858736525136045 4.7851303660715604e-05 -0.0014595311650674161" free_energy=-125.0864084 pbc="T T T" +C 7.39836640 9.56646940 11.03328600 -3.70590808 -2.78139726 -3.00068665 +C 8.35242660 10.47766780 11.51257000 2.22655642 1.04249483 1.93203856 +C 5.96256660 10.14490440 10.70040920 3.78689757 1.17717470 0.91266237 +C 12.10228740 9.53137220 9.42232780 1.04842405 2.82982175 -1.21621580 +C 12.08485460 10.37209280 8.11818460 1.22504195 -0.98124476 2.84812139 +C 12.67510200 10.25889560 10.58751060 0.67882538 -0.54469569 -1.84923158 +H 7.72228200 9.02754760 10.10895380 0.23483990 0.37598929 0.25218931 +H 7.19963080 8.75867440 11.70093680 0.02477186 -0.90387127 1.15540600 +H 8.58833320 11.19690020 10.78792740 0.50335540 1.40343344 -1.33096579 +H 7.96800920 11.02313240 12.36986440 -0.21399869 0.39501973 0.65509179 +H 6.08014020 10.91858360 9.98492260 0.01397892 0.98305839 -1.13383541 +H 5.28189760 9.46952160 10.36642220 -1.90335048 -2.42118171 -1.05959386 +H 5.59786900 10.61510800 11.56337980 -0.85452667 0.77608432 1.62629482 +H 9.48871720 9.28379580 12.47645260 -1.12807615 -5.14295009 5.35457562 +H 11.14405460 9.27867300 9.62810940 -3.43639621 -0.98094266 0.75021641 +H 12.62298520 8.66356560 9.24749400 1.55647480 -2.48835558 -0.54600724 +H 11.55932880 11.23913520 8.29074400 -1.68096514 2.34073408 0.56008644 +H 13.07206580 10.70577880 7.95677720 2.01488096 0.49647198 -0.49558558 +H 12.17386760 11.11122880 10.83154140 -1.86566927 2.74175155 0.49634077 +H 12.66202320 9.70953040 11.44504460 -0.12294224 -2.02535650 2.61652981 +H 13.67566020 10.55250860 10.45681520 1.84961454 0.40944742 -0.50273957 +H 11.98618520 8.98997400 6.88432360 1.60421581 -3.10434294 -0.82851124 +O 9.62385140 9.87779780 11.85603980 1.00993282 5.08241034 -5.37032460 +O 11.54430260 9.77332180 7.04466760 -2.86597747 1.32044664 -1.82585595 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=3.0 energy=-124.86274233 stress="-0.0008562658337349769 -0.00029710947833099226 0.0002793757281119852 -0.00029710947833099226 -0.0016209479443678575 0.0010537388687877674 0.0002793757281119852 0.0010537388687877674 -0.0021419481631721987" free_energy=-124.86274233 pbc="T T T" +C 7.41187120 9.46281260 10.95020420 -0.66091998 2.33556906 3.15745710 +C 8.50346100 10.42400280 11.52680540 -0.84038866 -3.05886441 -0.38753195 +C 6.07076440 10.16352560 10.75067100 0.91593220 -0.51449512 -1.29160447 +C 11.67646920 10.51357760 9.23299460 -0.62942059 -3.53987336 -1.34057560 +C 12.46713180 9.60025200 8.27426780 -4.16765320 2.12791222 -1.01581692 +C 12.47984940 11.12542400 10.20784020 2.85310630 2.50890833 3.29004756 +H 7.75220980 9.01615800 10.10250340 1.07957313 -1.40112532 -2.75318281 +H 7.27112540 8.71200100 11.71086760 -0.09459791 -0.82953863 0.46097064 +H 8.72487100 11.11396060 10.79452840 1.11837252 1.66507977 -1.93580989 +H 8.10382400 10.97610700 12.31356280 -0.94872011 1.07037815 1.97220016 +H 6.14157360 10.93909300 9.99564020 0.04470367 0.40400349 -0.44203880 +H 5.31781760 9.46892060 10.41727460 -0.50776794 -0.53397328 -0.30593963 +H 5.69527200 10.61859640 11.61802660 -0.45749816 0.74002291 1.67563382 +H 9.50920640 9.18333180 12.51160900 -2.83145018 -8.95261985 9.73791764 +H 11.16472360 11.20595800 8.67854840 -1.49210434 2.01320864 -1.80171478 +H 10.91062760 9.89933320 9.71141120 -0.29457086 -0.31675680 0.23309300 +H 13.11019440 10.17073420 7.71313880 1.87212105 1.65173719 -1.51115082 +H 12.99941440 8.94551500 8.78991560 2.57622378 -3.37875460 2.63065476 +H 13.27699320 11.80749860 9.83612080 -0.26344294 -0.10639609 -0.32343468 +H 11.95171520 11.74076800 10.95900020 -0.31654977 -0.03467209 -0.23451987 +H 13.04408040 10.44549320 10.84400900 0.16213006 -0.66224626 0.16675631 +H 11.02309980 8.46549400 7.74489800 -3.25829997 -2.59682079 2.23554399 +O 9.67446760 9.72910740 11.92223360 3.18108317 9.06815653 -9.88406787 +O 11.63906020 8.95126200 7.30475200 2.96013874 2.34116032 -2.33288689 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=3.0 energy=-125.74538181 stress="-0.0008034045019064606 0.00041155215438779674 0.0004943418033428341 0.00041155215438779674 -0.0012734565737086059 -0.0004247877987759987 0.0004943418033428341 -0.0004247877987759987 -0.0019158922119755352" free_energy=-125.74538181 pbc="T T T" +C 7.42696900 9.58489740 11.13592220 -1.38805559 1.26213040 0.07845087 +C 8.35126480 10.65988060 11.63143000 0.74342169 -0.64869721 -1.78036400 +C 6.03505300 10.12379280 10.71296420 2.41361871 1.86956870 2.04250396 +C 11.36937700 9.57174360 8.40260900 1.13520435 1.14337244 2.56378229 +C 12.59776780 10.23565860 9.10189660 -0.97459488 -0.95981105 -3.82119798 +C 10.80235820 8.45758480 9.20823300 1.03196677 0.10364697 -2.23686464 +H 7.87500540 9.11834880 10.31556520 0.90474313 -1.02222091 -1.60883271 +H 7.30339280 8.84446520 11.89312880 -0.14796643 -0.88934962 0.95638142 +H 8.58077920 11.38929180 10.85474780 -0.07979590 0.20309971 -0.48207076 +H 7.92949720 11.18995960 12.40029260 -1.53317332 1.60671679 2.32980729 +H 6.15624700 10.89131520 9.97587100 0.07773652 0.63562394 -0.85082751 +H 5.41813380 9.39734880 10.35683080 -1.89773939 -2.31352488 -1.07458227 +H 5.56934900 10.62310740 11.57277460 -0.22245853 -0.07046672 0.11440288 +H 9.51073880 9.60338400 12.77921220 -0.12892220 -0.67367083 0.84876698 +H 10.68241540 10.34507280 8.25243780 -1.62821519 1.51600871 -0.11403519 +H 11.62879760 9.29547480 7.44699440 0.99078894 -1.07310430 -2.54639358 +H 12.35387420 10.65521480 9.99645820 -0.87773939 1.33767018 2.77459545 +H 13.29652320 9.47906180 9.23271080 1.69555155 -1.88344196 0.74966749 +H 10.54770880 8.76166320 10.13519160 -0.96461317 1.11949513 3.43619695 +H 9.96270220 8.05744460 8.73855340 -1.83796885 -0.84902930 -0.90794557 +H 11.50134780 7.67913620 9.28212340 1.28384676 -1.47456443 0.26038105 +H 13.45857600 10.94159560 7.50597040 1.35556036 -1.90406261 -4.29879791 +O 9.61188160 10.19657700 12.04104100 1.27365434 0.05685528 -0.58138749 +O 13.19371220 11.23763060 8.30883340 -1.22485030 2.90775556 4.14836300 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=3.0 energy=-125.63338057 stress="-0.0010687620813896227 0.0002850205427239249 0.000534119134488871 0.0002850205427239249 -0.0014090519239213205 -0.0002570391395390408 0.000534119134488871 -0.0002570391395390408 -0.00163596439117382" free_energy=-125.63338057 pbc="T T T" +C 7.48300460 9.56594180 10.96668960 -3.08742912 -2.88190657 -0.44422459 +C 8.51283760 10.48130460 11.37842840 0.92308164 0.60109201 -1.11347662 +C 6.05790680 10.15218620 10.76799640 1.38020118 -0.26318945 -1.56990742 +C 12.45607620 10.04181080 9.40643440 2.58732318 -0.01058722 0.63905769 +C 11.61249940 10.00794120 8.19924980 1.58561540 -4.30273718 1.58291797 +C 13.27936680 8.79911240 9.71548780 -1.00034670 1.61018808 0.28072649 +H 7.71946860 9.05148800 10.04320200 0.49868787 -0.16062365 -0.63623576 +H 7.35036520 8.70396180 11.68365000 0.31735518 0.56428280 -0.07961702 +H 8.58059460 11.27831560 10.63875360 0.38427915 0.36516766 -0.39784371 +H 8.19798120 10.95402820 12.24654000 -0.49460006 1.23948122 2.35385291 +H 6.07264820 10.92920540 9.99356600 0.00049818 0.11057721 -0.16597724 +H 5.29265620 9.43326440 10.48098500 0.08791852 -0.49216661 -0.15258763 +H 5.72267120 10.60241240 11.63632580 -0.80661524 1.15272957 2.17959826 +H 9.74330520 9.22485620 12.12613260 -0.18326602 -3.02036837 2.72213652 +H 13.15005640 10.89070400 9.39278500 0.12352186 0.36561304 -0.33570124 +H 11.88645160 10.21342440 10.25807040 -1.67462205 0.45189242 1.78782062 +H 12.23321100 9.92338560 7.37803580 1.58011095 -0.19904610 -2.32222943 +H 11.06670120 9.05528280 8.23074580 -0.49411691 -0.59842972 -0.03827534 +H 13.94726100 8.57807000 8.97309940 2.02488710 -0.54820424 -2.37379927 +H 13.84737380 8.83239580 10.60875640 0.62151317 0.50237887 1.31129507 +H 12.67264840 7.96758140 9.80417660 -1.68825613 -2.10148047 0.22671951 +H 10.31365260 11.19896540 8.78570260 -1.27060964 0.39057469 1.77681351 +O 9.78495180 9.89682900 11.51772540 0.93996788 2.79436416 -2.71313179 +O 10.85167520 11.04210680 8.03970540 -2.35509939 4.43039782 -2.51793147 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=3.0 energy=-125.92733756 stress="-0.0012415462965667064 8.719499347721352e-05 0.00034708673986412974 8.719499347721352e-05 -0.0008985768680616114 1.2262774119241474e-05 0.00034708673986412974 1.2262774119241474e-05 -0.0013189677296282266" free_energy=-125.92733756 pbc="T T T" +C 7.48140600 9.53144640 11.04981060 0.70438614 0.27641627 1.82655767 +C 8.54645980 10.50583080 11.61086700 -2.30999193 -1.30759536 -0.94038858 +C 6.18111700 10.19892800 10.71789300 2.51580864 0.45967564 -1.51110770 +C 12.63794660 9.85612760 8.17331600 -0.24153186 1.41977708 1.40769019 +C 11.50079660 10.03803440 9.13279120 0.92636338 -0.14088950 1.68687618 +C 12.26422860 9.09274600 7.01472100 -0.45898660 -1.44335329 -3.18598776 +H 7.92788440 9.03333820 10.23500900 0.50602828 -0.73183470 -1.52898114 +H 7.34361580 8.74002620 11.81142160 -0.16322981 0.02588281 0.08263575 +H 8.76704160 11.21839700 10.88418580 0.40476694 1.58645997 -1.65762950 +H 8.12388640 11.01565140 12.41409520 -1.05269791 1.26054774 1.93739159 +H 6.33303700 10.92307840 9.91601100 -0.00431994 0.38249391 -0.17711709 +H 5.51529780 9.50907800 10.35819120 -2.02997321 -1.95379917 -0.97311936 +H 5.77244560 10.67169840 11.52915480 -1.16758271 1.41533414 2.31045122 +H 9.64771980 9.26627740 12.64120460 -0.09155057 0.18987099 -0.16087831 +H 13.00038840 10.83045680 7.89936300 0.31722594 0.91207995 -0.27325776 +H 13.43054540 9.40304740 8.70085080 1.32729628 -0.81044258 0.82899668 +H 10.71242080 10.54171120 8.66857280 -1.66724969 1.21607358 -1.11244649 +H 11.09968100 9.08429560 9.43017820 -0.25320881 -1.03430304 0.20639186 +H 11.43716800 9.51322480 6.41066740 0.02644958 0.23274488 0.21727267 +H 13.08075760 8.94006180 6.27189500 -0.05628418 0.25995309 0.34359734 +H 11.94078180 8.07799220 7.22532860 -0.20478501 -0.54480646 0.42241977 +H 11.34091720 10.55317320 10.96810560 -5.43078978 -2.06569052 6.19801487 +O 9.73281040 9.94973220 11.94784500 2.66537956 -1.61525206 0.83905195 +O 11.88332400 10.75248880 10.32927600 5.73847726 2.01065664 -6.78643406 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=3.0 energy=-141.97719473 stress="-0.001895297229143041 -6.499260983349383e-05 -9.77737834682552e-05 -6.499260983349383e-05 -0.0012225534841607895 -8.679304653101576e-05 -9.77737834682552e-05 -8.679304653101576e-05 -0.0009660609510249572" free_energy=-141.97719473 pbc="T T T" +C 7.80016200 10.04878460 8.07908480 -3.20008890 -0.65637936 -0.22052225 +C 8.81616740 11.05271800 7.73576800 1.26999180 -2.54307939 3.09702397 +C 6.36881080 10.61278880 8.46016140 3.34511632 0.07092468 -2.60843796 +C 11.72208320 9.58497240 11.35703120 3.86782959 -3.96849487 -0.64915470 +C 10.45277760 10.17244180 11.51007780 -1.72557487 1.95791166 0.80880084 +C 12.04256300 9.05476020 9.97144720 -1.38361714 0.58861750 -0.60138597 +C 10.22666300 10.79611520 12.85182940 -0.98901485 -0.63769930 0.88479085 +H 7.64518780 9.33055640 7.27283160 0.12511891 -0.05993042 -0.59968763 +H 8.07004980 9.42655580 8.88688920 0.92405360 -0.78672322 1.45408551 +H 8.51644040 11.61599740 6.97716340 -1.28180359 2.73337320 -3.60850409 +H 8.98931440 11.66623380 8.59343100 0.12517234 1.06351242 1.01427323 +H 6.03530480 11.18152440 7.62633980 -0.70691491 0.65157658 -1.02495922 +H 5.67244360 9.90929920 8.70510080 -1.86762222 -2.30405817 0.66183952 +H 6.49419140 11.27126580 9.22668060 0.19736944 2.05305302 2.60753076 +H 10.35218840 9.82999880 8.02398360 -0.17599907 -0.03929973 0.27048479 +H 12.50585520 10.23715300 11.57643940 1.46978464 1.85001166 0.63115992 +H 10.30592540 10.92292560 10.73601740 0.07077526 0.35113822 -0.42979207 +H 9.71611420 9.45771820 11.34885960 -1.75270723 -1.71597743 -0.47359498 +H 11.28628940 8.34543680 9.64504300 -0.51102677 -0.33129507 -0.10085227 +H 12.07494140 9.86132880 9.23392460 -0.04810056 0.37175860 -0.17492170 +H 12.96162040 8.54154260 9.86031180 1.39529745 -0.57450944 0.31756211 +H 10.89550480 11.58010040 13.05081160 1.33911112 1.39823347 0.21182257 +H 10.35631820 10.08270700 13.67190120 0.03675052 -0.28731015 0.00208000 +H 9.23573160 11.22810740 12.98662060 -0.44567472 0.02594973 -0.21299730 +H 12.74260920 8.08635380 12.25840420 7.42845495 -2.85347164 -0.85931836 +O 10.01897980 10.44315720 7.35160520 1.25451937 -0.19388716 -1.01199704 +O 11.95723160 8.44217800 12.30110960 -8.76120047 3.83605461 0.61467146 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=3.0 energy=-142.31600782 stress="-0.0005462794355112837 0.00026948710547555635 0.0002468948834133431 0.00026948710547555635 -0.0014709002112534134 -6.303826849599727e-05 0.0002468948834133431 -6.303826849599727e-05 -0.0016848106350797654" free_energy=-142.31600782 pbc="T T T" +C 7.88746440 10.01822020 7.72104460 -2.51707185 3.22595206 -1.27531703 +C 8.96550860 10.98985680 7.71324640 1.97100729 2.09544969 -0.46983514 +C 6.54277680 10.76544260 8.07503300 0.25465580 -3.33655972 -3.13785337 +C 10.84873000 9.14691140 11.86101020 0.95600701 -2.71853956 -2.83335783 +C 12.03504980 9.76554480 11.21410900 2.36389710 0.67038669 -0.77029922 +C 9.78153840 8.83209880 10.84312420 0.36376121 -0.92871901 1.26696538 +C 13.25982900 10.07794980 12.14178240 -3.20407963 -1.98795189 0.69438177 +H 7.85072640 9.62996320 6.73851460 -0.40586590 -0.90123824 -1.34897347 +H 8.06716900 9.27411140 8.37830760 0.61295493 -2.74322321 2.43282638 +H 8.91703080 11.81484080 6.95800180 -0.67101359 -0.55306354 0.07293708 +H 9.06302720 11.53556060 8.63092600 -0.40294270 0.56037627 1.32138056 +H 6.31516760 11.49010200 7.32222120 -0.03571687 0.89746879 -0.61859921 +H 5.72369120 10.01823020 7.98273900 0.13377038 0.29032320 0.38267260 +H 6.56032000 11.18700120 8.99688400 0.04205915 1.34551049 3.07380125 +H 10.49274000 9.87616980 8.12026940 0.77620164 -1.97566182 2.23416170 +H 11.17439200 8.20885040 12.28228580 0.44366093 -1.20003461 0.42820190 +H 12.41662200 9.14758900 10.37547560 -0.28947106 -0.13481987 0.19452632 +H 11.75372920 10.70418340 10.74568600 -0.39532697 0.54809958 -0.24816992 +H 9.44274240 9.69042980 10.40023440 -0.93462758 2.70445307 -1.22754026 +H 10.09106020 8.19068740 10.07887200 0.87995810 -1.33671732 -1.41492205 +H 8.92651700 8.36313900 11.27742540 -0.90584092 -0.54484019 0.73066671 +H 13.55444100 9.14310400 12.60661280 0.44720308 -0.50790318 0.17123590 +H 12.90899680 10.68013860 12.95274100 -0.16310978 0.84068920 0.71313092 +H 14.06181120 10.50889080 11.67140340 2.04820627 1.19138968 -1.44605022 +H 9.64214600 9.61685640 13.28533140 0.00514183 -0.12235770 -0.08710387 +O 10.25568120 10.47178800 7.45905620 0.24930416 1.07217913 -2.65009642 +O 10.41485020 9.95024140 12.80074260 -1.62272202 3.54935203 3.81122954 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=3.0 energy=-142.28983659 stress="-0.000780105822150816 0.0004754392369173685 -0.0001813497502259896 0.0004754392369173685 -0.0014897694417786377 0.0005316881103749033 -0.0001813497502259896 0.0005316881103749033 -0.002230202989865024" free_energy=-142.28983659 pbc="T T T" +C 7.77134600 9.89471440 7.79102080 2.54363972 1.73178869 -0.52954117 +C 9.03614940 10.79135420 7.73883040 -0.26630659 -0.78935038 0.51188631 +C 6.56988700 10.62640400 8.04893720 -2.22227753 1.26429007 1.60997987 +C 10.74224700 9.96849320 11.45655200 -2.94549097 0.04614281 -4.52231106 +C 11.37022960 9.50611440 12.59391980 3.43130454 -0.08420119 3.60150687 +C 9.23723620 9.61679240 11.38807400 2.26413216 -0.62650190 0.70382268 +C 12.83531580 9.88274460 12.78785260 -0.72078599 0.69916321 1.34944931 +H 7.73197400 9.37869080 6.89680320 -0.16689195 -1.23656505 -2.37025187 +H 7.95047760 9.17756020 8.49547300 0.46527578 -2.20081984 2.34547584 +H 8.94325420 11.45857320 6.90401640 0.12358073 0.55090205 -0.86677173 +H 9.03941220 11.42254360 8.62804620 0.06603626 0.35032623 0.53328068 +H 6.33346600 11.37562260 7.33595320 -0.04278725 1.06089024 -1.16149018 +H 5.67406960 10.02442900 8.08022180 -0.51727344 -0.70317340 0.00759795 +H 6.55193960 11.16205120 9.01683140 0.27261523 -0.06185265 0.06407540 +H 10.51048680 9.78901260 8.41853240 1.88286296 -2.24586577 6.17250511 +H 10.80949800 11.02060860 11.36382740 0.19412683 1.76174189 -0.06653918 +H 10.91068080 9.85473760 13.47667860 -1.21237552 0.79987138 1.26007870 +H 11.32596720 8.48211740 12.71002860 -0.34727952 -2.83415911 -0.08397684 +H 9.11727720 8.55049440 11.36467700 -0.11673067 -0.89581171 0.02155971 +H 8.75975280 10.00817560 12.23763800 -0.84361712 0.55998166 1.51286540 +H 8.78148140 10.02642180 10.55597600 -0.92222130 0.95912731 -2.04756548 +H 12.99438260 10.94152220 12.73544160 -0.05389826 1.13986110 -0.03073208 +H 13.44205720 9.48498500 12.06265660 1.67603620 -1.27441855 -2.18660220 +H 13.30300160 9.57740200 13.73185800 -0.41781301 -0.23883920 0.24862256 +H 12.20869360 9.65246800 10.17733160 2.65169989 0.68529646 -0.14871354 +O 10.26643600 10.08231500 7.62635920 -2.11856538 2.28590688 -6.34697049 +O 11.31431260 9.41343280 10.21327040 -2.65699581 -0.70373125 0.41875946 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=3.0 energy=-142.1370622 stress="-0.0014649606226484766 -2.5407879176063435e-05 -0.00042696450635912314 -2.5407879176063435e-05 -0.0013957347092503525 0.0004918432585831426 -0.00042696450635912314 0.0004918432585831426 -0.002081482763326564" free_energy=-142.1370622 pbc="T T T" +C 7.93345720 9.89935900 8.08975300 -1.51765803 4.32703436 2.19123226 +C 8.96913960 10.94355360 7.86494720 0.28198257 1.38457247 -0.24475177 +C 6.57160860 10.60561880 8.42988440 2.26345811 -2.39465472 0.37776100 +C 10.66883800 9.70560240 11.79241780 -0.53698966 1.71276007 0.13508344 +C 11.69479260 10.06010240 10.74079920 -2.72950721 -1.95791141 0.18627159 +C 10.16066300 10.94951600 12.55372600 0.30404721 -2.27621163 -0.28172080 +C 12.11416700 8.91953920 9.94598900 0.02609888 -3.11148762 0.44372341 +H 7.85838940 9.28900540 7.29792060 -0.34700219 -2.42331149 -3.12091349 +H 8.23152320 9.39542780 8.93845600 0.65002542 -1.79056175 2.07450054 +H 8.70471100 11.62914440 7.06016580 -0.50689370 0.24900450 -0.35916546 +H 9.16514940 11.61765800 8.72026080 -0.53312088 -0.12834321 0.47937861 +H 6.22487420 11.12761740 7.62973140 -1.12133209 1.68504163 -2.65739051 +H 5.86485260 9.87012260 8.68756000 -1.26669848 -1.17313493 0.35214372 +H 6.63728760 11.25695240 9.24495480 0.41914376 1.22551212 1.55655027 +H 10.55386020 9.88550600 8.04472640 1.82748648 -2.95109675 3.18599611 +H 9.82329240 9.23820140 11.32538120 -1.02986839 -0.43261845 -0.79681671 +H 11.28017720 10.77765840 10.12864120 -1.14997466 2.01450856 -1.60469845 +H 12.48342120 10.47732460 11.18479720 3.47791882 1.89580613 2.10885862 +H 10.96400360 11.39910820 13.04162980 1.72675553 1.07451130 0.88737773 +H 9.69348760 11.62625780 11.91954800 -1.01967608 1.49790370 -1.39635623 +H 9.47523020 10.65787300 13.32031820 -0.87092864 -0.35072913 0.69712879 +H 11.31799160 8.36501740 9.45432480 -0.79730792 -0.06157924 -0.13262723 +H 12.62066800 8.11083740 10.52102920 -0.16920234 0.43376194 0.17634212 +H 12.77972320 9.11830660 9.17742340 1.63407227 0.92356816 -1.74799210 +H 10.70355520 8.54821600 13.34923180 -1.60544568 -0.55543883 1.79498173 +O 10.19373940 10.45111180 7.44532380 -0.11756829 1.97406373 -3.80621280 +O 11.25421000 8.79893820 12.64533700 2.70818519 -0.79096950 -0.49868438 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=3.0 energy=-141.78831927 stress="-0.0008102242119547474 0.00028765060856391695 7.784641117639258e-05 0.00028765060856391695 -0.0006955722019233699 0.0005558946613234715 7.784641117639258e-05 0.0005558946613234715 -0.002888669245272762" free_energy=-141.78831927 pbc="T T T" +C 8.02890300 9.94608740 8.11969040 -1.26355185 1.13994605 0.26456258 +C 9.17570460 10.92895900 7.95666040 -1.01881349 -3.36125781 -4.55770213 +C 6.67743540 10.66962660 8.37906760 0.12814909 -1.69738879 -1.74963005 +C 11.05622820 9.50101100 11.05339740 2.59006708 -2.54892659 0.25826943 +C 10.53945980 9.71771100 12.40883320 0.26529789 1.62184837 1.22915432 +C 10.88002120 8.03627780 10.57967580 -1.84999923 2.90741064 0.19258744 +C 10.58383680 11.20987420 12.87645220 1.33125411 -3.90038912 -0.51449071 +H 7.92297500 9.25877620 7.28726700 0.16311568 -0.01577633 -0.66304432 +H 8.21864320 9.31735900 8.95541600 0.37570083 -0.82084199 1.26271648 +H 8.96601800 11.50268800 7.05078520 -0.10518390 0.63509673 0.02240714 +H 9.28206060 11.51684840 8.75267600 0.63997662 2.67228651 3.62694402 +H 6.38233920 11.21648040 7.47642760 -0.04119557 0.25639571 -0.05808566 +H 5.86772000 9.94077760 8.56251600 0.14959923 0.07972523 0.10029635 +H 6.73534220 11.33053940 9.18845480 0.07990218 1.21959190 1.47758754 +H 10.47109460 9.53850800 8.15494740 0.73599947 -3.97741450 3.30684159 +H 10.58662080 10.14830340 10.41825600 -1.60022852 1.92473854 -2.18305416 +H 9.53052840 9.39326080 12.46755180 -1.40194087 -0.50472275 -0.16485333 +H 11.06624160 9.08194240 13.10423060 0.55515014 -0.31383603 0.55277520 +H 11.31631480 7.37129280 11.22322980 1.25213336 -1.84453653 1.87433810 +H 9.82520700 7.83684700 10.47935400 -0.83122157 -0.32391516 0.14428985 +H 11.26512720 7.92415540 9.62705360 1.18930187 -0.34452161 -2.29002854 +H 10.06294040 11.81167020 12.26020220 -2.00046544 2.23484913 -2.31157034 +H 11.57875300 11.49547180 12.90217560 2.31567318 0.86088548 -0.16079781 +H 10.25261660 11.28637900 13.83753080 -1.32121230 0.24189901 2.89695280 +H 12.76822660 9.87240760 10.21550520 3.20891365 0.43856904 -9.63748471 +O 10.35360080 10.21820020 7.58682880 0.16238383 3.85938080 -3.03573718 +O 12.48185240 9.83358280 11.00976620 -3.70880545 -0.43909590 10.11675609 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=3.0 energy=-141.15923219 stress="-0.0013004950096947513 9.132757780907947e-05 -9.18856061739882e-05 9.132757780907947e-05 -0.001534107518541067 -0.0007308065383049685 -9.18856061739882e-05 -0.0007308065383049685 -0.00307048241506833" free_energy=-141.15923219 pbc="T T T" +C 7.95550640 9.77427280 8.17925380 0.64634560 7.88424152 7.65035599 +C 9.17705940 10.76586320 7.93430120 -2.61053898 -0.97196277 2.01561919 +C 6.61716580 10.59010220 8.35932360 1.78359736 -3.88861550 -1.99267532 +C 11.48491240 10.06628020 11.42284640 3.18930021 3.24628042 -0.57845524 +C 10.36623680 9.60261500 12.21070800 0.60257839 0.19192268 -0.12313767 +C 11.45401880 11.62031360 11.03752440 -2.16581094 -5.00086295 -4.02373421 +C 10.53832940 8.28255920 12.75160400 -0.12858240 -0.72708838 -0.00506055 +H 7.93788300 9.12328140 7.51830160 -0.41532143 -6.20923930 -6.43219733 +H 8.16569460 9.32479560 9.16587200 0.00726436 -0.37415896 -0.12585866 +H 8.95124620 11.26311140 7.06324040 -0.22178052 1.25916507 -2.70090434 +H 9.13386920 11.56575100 8.68962420 0.07992227 0.07140119 0.53385781 +H 6.40758680 11.06065900 7.46151820 -0.55821642 1.30973685 -2.14286977 +H 5.82639300 9.89210340 8.50817880 -0.98294317 -0.73119728 0.34916988 +H 6.61185520 11.27087580 9.09572980 0.31847964 2.53204274 3.01920217 +H 10.62078460 9.80054160 8.64648860 1.19515092 -1.71653798 3.91336564 +H 12.43452580 9.96332420 11.95489120 0.29089023 -0.10509693 0.86378442 +H 10.20934500 10.29345040 12.96382240 -0.40183006 1.75190606 1.93402879 +H 9.53570180 9.65607640 11.60819780 -2.53480209 0.09033434 -1.70720370 +H 10.52160320 11.73264940 10.43482740 0.15485673 0.31656689 0.42005862 +H 11.45513780 12.19658240 11.82400700 0.02147759 3.33571985 4.42314118 +H 12.22104260 11.84196260 10.34354080 1.32263501 0.28384151 -0.64776157 +H 11.34173900 8.17482120 13.38521120 2.38521042 0.08765372 1.69987316 +H 10.67323880 7.54688720 12.03697580 0.37221424 -1.58289015 -2.05380788 +H 9.74389260 7.93243940 13.30643960 -2.37007205 -0.58333431 1.45464393 +H 12.43330960 9.35468220 9.83344540 3.03308682 0.57925930 -1.19902830 +O 10.38133620 10.14983680 7.84405660 0.73824870 0.82338074 -4.06683128 +O 11.64086200 9.29280000 10.28762800 -3.75136043 -1.87246837 -0.47757495 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=3.0 energy=-141.37204207 stress="-0.0010715654739380403 0.0013267842898235357 -0.0002368743464815387 0.0013267842898235357 -0.0022381772542714165 0.00038918976965763506 -0.0002368743464815387 0.00038918976965763506 -0.0015879458088270217" free_energy=-141.37204207 pbc="T T T" +C 7.99892880 9.93837200 8.20671620 -1.69101662 2.52701625 -0.92588487 +C 9.05741540 10.94075400 7.94587880 0.54910793 0.64298186 -0.19010008 +C 6.58959880 10.60527820 8.24279420 2.41458074 -4.04511500 3.66460771 +C 11.51266980 9.71765780 11.04171880 2.26971146 0.80815702 3.28220958 +C 11.21160920 8.95124400 12.36331220 -6.00985788 5.21001453 -1.94879969 +C 12.94282960 10.31628640 11.09237740 -2.52368426 0.48629796 -0.08212619 +C 9.73647000 8.39338880 12.29747360 9.07459681 -6.97326434 0.72799736 +H 8.00742620 9.21925000 7.46870780 0.09756898 -1.87304930 -2.07237163 +H 8.20492540 9.45043740 9.08429120 0.38862648 -1.28688152 2.75070852 +H 8.92299440 11.43325780 6.98923280 -0.23160167 0.26051505 -0.54605929 +H 9.03213220 11.73031100 8.69797940 -0.16536097 0.42011441 0.47519581 +H 6.36184360 11.08032140 7.42362840 -1.26467400 2.69479276 -4.74422293 +H 5.85953360 9.85126260 8.47817200 -0.66453615 -0.60866741 -0.13267133 +H 6.57910020 11.23013380 9.07146560 -0.14057846 1.75652300 1.67290678 +H 10.43622760 9.72813720 8.51428980 0.23529031 -1.96307902 1.77675350 +H 11.43458920 9.05859760 10.24550240 -0.11351510 -1.83621962 -2.05649289 +H 11.88924820 8.28641380 12.49413340 4.44211019 -4.90364507 1.00817516 +H 11.23363800 9.67517000 13.18783800 0.26450041 0.17594446 0.05607527 +H 13.04602600 11.00175720 11.90919680 -0.06644755 0.51915374 0.82307893 +H 13.64520080 9.57876100 11.16983320 2.20089900 -2.21367204 0.24948981 +H 13.11634700 10.85704300 10.20016160 0.34403888 0.78042948 -1.35582224 +H 9.72825280 7.65117820 11.50377740 -0.30263460 -0.18219444 -0.61288447 +H 9.07403100 9.01285880 12.20403920 -7.20168562 7.17460391 -1.09762655 +H 9.61357120 7.80177820 13.17144100 -0.51257103 -0.58259994 1.23553419 +H 10.74033920 11.26549100 10.16034180 0.23280209 0.29118976 -0.63152472 +O 10.37203040 10.40618240 7.88443480 0.43656003 1.48811423 -1.73276695 +O 10.60100780 10.73473920 10.94831020 -2.06222938 1.23253928 0.40662122 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=3.0 energy=-141.84824655 stress="-0.001362940253684171 0.0001554140765552232 0.0004496418750888317 0.0001554140765552232 -0.0019571175420312315 -0.0001856072583630101 0.0004496418750888317 -0.0001856072583630101 -0.0020023735325747677" free_energy=-141.84824655 pbc="T T T" +C 7.91532760 9.98805220 7.88566840 -1.59223039 1.80094940 0.99917707 +C 9.05309460 10.97302020 8.02046860 -1.34170515 -3.14874042 1.09371351 +C 6.53549560 10.73331140 7.86681540 1.78761608 -3.62485600 2.40138062 +C 11.73580440 9.47049100 11.49354280 0.10927578 2.53239359 1.82369410 +C 10.49444780 9.02402240 12.24574800 2.43555110 -2.86993557 -4.87009046 +C 12.89147120 9.82666200 12.46389040 -2.20951823 1.78104030 -1.19116562 +C 9.40059860 8.68577300 11.32820660 -0.09164183 -0.08297694 -0.03718467 +H 8.01812000 9.47057160 7.00131720 0.39278519 -1.36058847 -2.44081413 +H 7.95145840 9.22861680 8.66074760 -0.02242969 -0.11728988 0.58298409 +H 9.05468120 11.62658980 7.25963380 -0.19151351 2.74091055 -3.21312583 +H 8.92792920 11.47826780 8.89683960 -0.62767936 2.00451412 2.83011502 +H 6.46390420 11.42263360 7.14494800 -0.26100598 2.77204633 -2.92621884 +H 5.75178680 10.01251300 7.80403940 -0.92048264 -0.73301892 -0.45048115 +H 6.40417940 11.15048240 8.82534060 -0.24126425 1.11457093 1.42243926 +H 10.63910160 10.29198100 8.94614420 -0.20910548 0.15330440 0.08914595 +H 12.07609220 8.73754960 10.85264120 0.66349922 -2.09782640 -1.70180799 +H 10.78407160 8.15379560 12.74826140 0.57033878 -1.63770284 1.24232198 +H 10.22497980 9.69362620 12.88048120 -1.70996070 4.58611567 4.36827939 +H 12.54643020 10.64609560 13.10697160 0.00541963 -0.01848598 0.27203777 +H 13.18015020 9.01176320 13.03111040 0.65350818 -1.91410686 1.35256081 +H 13.72222240 10.20318940 11.92109740 1.19560471 0.32939857 -0.71170785 +H 9.62022540 8.01401000 10.55951680 1.03186550 -1.44335305 -1.42708920 +H 8.98600420 9.48964040 10.82103380 -0.70389017 2.18657074 -0.96176892 +H 8.59193140 8.24209860 11.79935920 -1.88855406 -1.02186084 1.47830796 +H 12.13602500 11.07163480 10.43258560 4.60358517 2.58809168 -1.35956260 +O 10.24336580 10.32966940 8.04999200 3.22334276 -1.56256922 -0.32387365 +O 11.39335080 10.63784240 10.66504900 -4.66141065 -2.95659490 1.65873337 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=3.0 energy=-141.19766991 stress="-0.000597452595158977 0.00011511657179712606 0.0005109050022158456 0.00011511657179712606 -0.0015529860863639435 0.0004900387072231581 0.0005109050022158456 0.0004900387072231581 -0.002867420944955534" free_energy=-141.19766991 pbc="T T T" +C 7.83245700 9.91637880 8.02131940 -0.58859617 4.75820372 -1.93395744 +C 9.02588480 10.92574860 7.90948620 -3.14756127 -4.83179208 -8.03551015 +C 6.53176580 10.66922140 8.25084700 0.44664293 -1.92409193 2.16699486 +C 11.00563220 9.07172940 11.73493100 1.17056756 -0.07456288 2.19683087 +C 11.67283020 10.00904120 10.84017480 0.43426717 3.33749156 -0.97308656 +C 9.82786980 8.33499140 11.21302160 2.39975326 5.05821867 -5.41804945 +C 12.95400500 10.77517660 11.34309840 -2.79531081 -2.58194585 -0.18157013 +H 7.75310280 9.33543200 7.15323520 0.12990591 -0.90729325 -1.69399339 +H 8.02236740 9.31059980 8.77381200 0.91659401 -3.17366828 3.95631879 +H 8.82262580 11.55562980 7.01194060 -0.18151829 0.21516535 0.52444504 +H 9.11562400 11.45228480 8.67334080 0.83202999 4.93558546 7.24614266 +H 6.27099400 11.26992540 7.47383900 -0.65854931 1.96452601 -2.69360854 +H 5.69136440 9.99119680 8.40112940 -0.25258096 -0.29813500 0.13317187 +H 6.58288020 11.30155060 9.12867400 0.06671318 0.30928971 0.58596725 +H 10.55977720 9.80728540 8.28002960 0.34405211 -0.39192574 0.72041631 +H 11.80578700 8.37399060 12.05367100 -0.08064858 -0.41890799 0.09472978 +H 11.97285280 9.55405040 9.94911600 0.51343539 -1.37414230 -1.78065207 +H 10.95164880 10.79973320 10.47273500 0.21489244 -0.42450076 0.47940004 +H 9.10177440 9.09896060 10.90821700 -0.41406756 -0.04221389 0.11358187 +H 10.12484740 7.85120780 10.28033580 -0.00464360 -0.46734695 -0.18803083 +H 9.45763800 7.71458600 11.82788300 -2.88509688 -4.80777676 4.70870807 +H 13.69955680 10.10178000 11.62092520 1.51334957 -1.39573159 0.60863110 +H 12.68016920 11.33904700 12.15028360 -0.66414148 1.54125837 2.57567164 +H 13.32899020 11.42418080 10.65558100 1.02514251 1.82105669 -2.53897362 +H 10.29667300 9.34212420 13.50209540 -2.41055053 -3.23266065 3.88305221 +O 10.16274780 10.25708780 7.53574680 2.10245876 -0.65054645 -0.98520264 +O 10.67935200 9.87416960 12.90069840 1.97346066 3.05644681 -3.57142755 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=3.0 energy=-76.60078636 stress="-0.00031365341590684136 -0.000288880978533375 -9.119547626843014e-05 -0.000288880978533375 -0.0006937927414300715 0.0006249252154859555 -9.119547626843014e-05 0.0006249252154859555 -0.0014506413461703662" free_energy=-76.60078636 pbc="T T T" +C 8.39266120 9.36603120 9.98461500 -0.17310079 3.70150656 -4.09154627 +C 9.60984980 10.34731180 9.98361400 -0.21913940 -5.25465343 4.47080373 +C 7.06617700 10.21260200 9.94819820 2.75529192 -3.92900094 2.12944799 +H 8.45302200 8.80971800 9.02663840 0.02286590 -0.13752374 0.29857821 +H 8.42545820 8.70698060 10.75730940 0.07329771 -1.96119572 2.62345367 +H 9.64259840 10.94300240 9.20646020 0.17715533 2.99557151 -4.28366320 +H 9.56431740 10.92142900 10.89199580 0.02133717 0.71984664 0.74556510 +H 6.99098820 10.83508040 9.18758120 -0.11848845 3.00481629 -3.85659673 +H 6.27587340 9.54693140 9.94294180 -2.06155052 -1.55283788 -0.22534153 +H 6.99248800 10.71408520 10.83677540 -0.23529088 1.75332441 2.54327885 +H 10.83239980 8.96096560 10.66427580 -0.29612695 -3.05311680 3.53475265 +H 14.01899780 10.06731700 10.22139700 0.69563595 -0.65674316 -0.55856361 +H 12.54512420 10.35130480 10.31436440 -4.31880313 -1.47792237 -1.80313039 +O 10.85210940 9.56368060 9.99686480 -0.03960906 3.66912288 -3.90510870 +O 13.35152340 10.60039820 10.63220860 3.71652521 2.17880575 2.37807023 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=3.0 energy=-75.97028033 stress="-0.001122519051053176 5.343711728688833e-05 -0.0007468092808660213 5.343711728688833e-05 -0.000859536590486741 0.00016368693475819816 -0.0007468092808660213 0.00016368693475819816 -0.0014787497141338889" free_energy=-75.97028033 pbc="T T T" +C 8.43091520 9.47683460 9.93324140 0.28890046 2.34530420 -0.44449085 +C 9.57137500 10.52173020 9.77415020 -0.81412222 -3.46864673 1.06408268 +C 7.04637920 10.02611040 10.17323460 5.85766417 5.29966139 -0.94329294 +H 8.46625940 8.88718800 9.08672840 -0.11582721 -1.43697476 -2.37466515 +H 8.69448480 8.82628000 10.68593200 0.78268413 -1.60644183 2.34719472 +H 9.41775220 11.12425780 8.96775200 -0.50794143 1.85150150 -2.60730401 +H 9.60770820 11.08867180 10.62736600 -0.09410986 1.95718203 2.51615750 +H 6.82483920 10.70874740 9.37360360 -0.50551609 0.46979291 -0.78317886 +H 6.37452360 9.37065060 10.25112600 -5.52284894 -5.47979004 0.67462188 +H 7.09131260 10.65127520 11.03834580 -0.24629025 0.51933640 1.11869428 +H 10.99613580 9.21783220 10.24933340 -0.23425970 -0.06713037 0.22873029 +H 14.11330580 9.96725240 10.32869580 -0.34408055 0.14157646 0.22544738 +H 12.71817680 10.39588580 10.32213200 -10.07614699 2.51527901 -8.62655801 +O 10.83190020 9.92111120 9.60138800 1.07091694 -0.40770652 -0.79700432 +O 13.33393360 10.24605580 10.84681460 10.46097754 -2.63294365 8.40156543 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=3.0 energy=-76.17955775 stress="-0.00038522828381543696 -0.00017776520160292183 4.753208167647231e-05 -0.00017776520160292183 -0.0005613898544786455 -0.0003435738562488454 4.753208167647231e-05 -0.0003435738562488454 -0.001625371014775951" free_energy=-76.17955775 pbc="T T T" +C 8.44310960 9.37371100 9.85635380 -0.72744883 6.92443415 7.26531219 +C 9.61033100 10.42780060 10.11862840 0.25909288 -5.51271294 -8.70177275 +C 7.08448600 10.13743580 10.04823220 3.07972871 -0.13049243 -0.67596563 +H 8.53152120 8.88803900 9.04849600 0.74468673 -3.44742151 -6.49719812 +H 8.51157020 8.74297900 10.68619760 0.14111462 -1.73456183 1.45257444 +H 9.59366480 11.09950000 9.23753280 0.10985997 0.18562392 0.39846215 +H 9.57074560 10.91667120 10.92860940 -0.46872540 3.60955318 6.56559308 +H 6.96255700 10.80169920 9.24398080 -0.25723360 1.35829300 -1.30097472 +H 6.32866140 9.47071220 9.98029040 -2.83621830 -2.38948456 -0.12733212 +H 6.97749480 10.67224420 10.95830020 0.23676426 0.56748027 1.18308725 +H 10.95972220 9.08344500 10.63289640 0.17395998 -1.66949451 1.83827032 +H 14.00415680 10.43436500 9.70851040 1.72062741 -0.69767597 -1.52492160 +H 12.63960400 10.51973040 10.11751920 -3.92662244 -0.95574746 -0.80063444 +O 10.88834720 9.70814860 9.94681440 -0.46468764 2.19292824 -1.41861023 +O 13.47254560 10.78197660 10.39058880 2.21510163 1.69927845 2.34411017 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=3.0 energy=-76.58255989 stress="-0.0001934252915544728 8.59379660222789e-05 0.0003553513155844947 8.59379660222789e-05 -0.0006968183067373342 -0.0001237688138908087 0.0003553513155844947 -0.0001237688138908087 -0.0017614379110031263" free_energy=-76.58255989 pbc="T T T" +C 8.28604660 9.41644500 9.94900780 1.40887091 1.20652759 2.60213021 +C 9.54908840 10.32992860 10.00631020 -0.33261477 -5.04261407 3.15989034 +C 7.00139960 10.19765580 10.06838360 0.39558396 -2.67336089 -5.00741396 +H 8.37771560 8.84515200 9.09715940 -0.15559781 -1.36427581 -2.40639094 +H 8.37493820 8.68291620 10.78256040 -0.05448596 0.23758505 -0.03145987 +H 9.58167300 10.94703580 9.24458920 0.39093221 3.09343286 -4.21379745 +H 9.51138440 10.88820820 10.89396840 -0.03126049 1.13398122 1.65819054 +H 6.91388860 10.84015380 9.17852940 -0.09248505 0.30668720 0.13483570 +H 6.18186860 9.49332940 9.97232760 -0.57294408 -0.18773081 0.22176469 +H 6.93146120 10.72369260 10.89504480 -0.38989527 2.72289631 4.28783094 +H 10.76513540 8.92708900 10.64033320 -0.37392530 -4.35552172 4.64800101 +H 13.95505980 10.06590860 9.59806500 3.61789075 -2.47721310 -5.14950694 +H 12.60956740 10.19988220 10.10346760 -2.50994251 -0.45669188 -0.30918448 +O 10.78519460 9.54078800 10.00924140 -0.15664305 4.90382727 -5.04067111 +O 13.50727440 10.39596840 10.27487360 -1.14348356 2.95247079 5.44578133 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=3.0 energy=-76.76061518 stress="-0.0007748685905678147 -6.819665733572037e-05 0.0005045875464069185 -6.819665733572037e-05 -0.0005099583275606864 -0.00026722233644017483 0.0005045875464069185 -0.00026722233644017483 -0.001479833564676617" free_energy=-76.76061518 pbc="T T T" +C 8.35924940 9.41413740 9.94657280 -2.35245554 -0.12927163 0.54891159 +C 9.50154640 10.28416120 9.99804880 1.43403044 1.88416233 -0.70547687 +C 7.01894320 10.17887160 10.04187180 1.73229654 -3.23846809 -0.49845828 +H 8.38715080 8.83227920 9.06211860 -0.02000075 -0.77215852 -1.34613215 +H 8.40040880 8.70188480 10.75458200 0.08301004 -0.58132120 0.77996605 +H 9.55739440 11.00402200 9.16173680 -0.38965149 -0.01956196 -0.11104703 +H 9.53787080 10.89315120 10.87553720 -0.36290329 0.76384483 1.19885100 +H 6.91950060 10.80116740 9.25163300 -0.29684373 2.30742420 -2.86445472 +H 6.20273280 9.50748560 9.99739640 -1.10298234 -0.98966976 0.08711541 +H 6.95927180 10.72770420 10.88753500 -0.19793987 1.88316758 3.13001903 +H 10.82123880 8.93944860 10.59891360 -0.15466898 0.37548948 -0.33044442 +H 12.53073740 10.36695820 9.97411980 -1.08940481 -0.23904717 -0.03437467 +H 13.85833780 10.55731860 9.45957180 5.99926049 -1.37119608 -9.32483361 +O 10.73285340 9.62837780 9.89937220 1.70896969 -1.48655007 0.11596185 +O 13.42184780 10.66629680 10.16607000 -4.99071640 1.61315604 9.35439682 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=3.0 energy=-76.81977283 stress="-0.0006741318940609023 0.00039471494078114066 0.0002330663268657278 0.00039471494078114066 -0.0004070654081036008 0.000524261844228254 0.0002330663268657278 0.000524261844228254 -0.0009104747573158447" free_energy=-76.81977283 pbc="T T T" +C 8.33082260 9.42570300 9.94556340 2.64487180 -0.30762351 -0.67832997 +C 9.56340280 10.40039840 9.90713440 -1.51532893 -6.02091718 8.63178355 +C 7.07425880 10.12330180 10.02904940 -2.40937852 1.10943881 -0.17022908 +H 8.41360180 8.81379760 9.03935260 -0.11432174 -0.11630238 -0.28334767 +H 8.46043280 8.71321200 10.76537300 0.13923597 -0.05671466 0.38469707 +H 9.52763580 10.99286880 9.19509760 -0.42027185 5.75859158 -6.97731196 +H 9.56847900 10.94304560 10.88419920 -0.28163957 0.32948105 -0.35431806 +H 6.90615480 10.82447640 9.19727700 0.09370235 0.02720893 -0.13261896 +H 6.21116420 9.45150300 10.01926480 -0.19089637 -0.22752993 -0.02195524 +H 6.96253060 10.71676100 10.93319740 0.09233373 0.26773389 0.48579246 +H 10.89916280 9.04862960 10.48155400 -0.17346478 -1.28997672 1.64904281 +H 13.95145420 10.69059800 9.51961660 2.73152167 0.17884699 -3.60617524 +H 12.57847720 10.42054540 9.95030080 -1.44029552 -0.31288557 -0.25500381 +O 10.74137060 9.69519040 9.82628560 2.21336546 0.52411879 -2.51251675 +O 13.44450320 10.66641600 10.26489000 -1.36943371 0.13652990 3.84049085 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=3.0 energy=-76.86158278 stress="-0.000318005532839192 0.0002000276472889599 2.819242860843024e-05 0.0002000276472889599 -0.0009676295795814923 0.0002446692236741444 2.819242860843024e-05 0.0002446692236741444 -0.0010386561121888517" free_energy=-76.86158278 pbc="T T T" +C 8.32253160 9.37175500 9.96237020 -0.04356343 3.79597988 -0.80610345 +C 9.56805440 10.32376640 10.03260320 -0.35011513 -4.97118740 -2.41121642 +C 7.00850780 10.17879960 10.03414580 2.53001917 0.57606829 0.10182721 +H 8.33116260 8.80843420 9.07168500 0.29125255 -0.78290464 -1.42984141 +H 8.37376220 8.72434020 10.74577400 0.10772719 -2.14785190 2.60953643 +H 9.58008340 10.88737760 9.16095080 0.02795309 1.54916206 -1.70411546 +H 9.56834780 10.89846380 10.85946820 0.16412290 2.07299868 3.21451798 +H 6.92466560 10.85670940 9.20873280 -0.05472093 0.58110534 -0.81703281 +H 6.19252320 9.55819000 10.03140840 -2.30026113 -1.73689094 -0.01479969 +H 6.98165080 10.77106580 10.92854760 -0.07589008 0.50410819 0.82902744 +H 10.76455380 8.86456940 10.54610800 -0.06892658 -2.79679620 2.92349141 +H 13.97191220 9.89759720 10.18044400 4.66288608 -5.52666258 -0.81865927 +H 12.59087320 10.24691500 10.07692240 -1.96404162 -0.37836286 -0.38132232 +O 10.78112600 9.49503500 9.89207120 -0.16962466 3.32709583 -2.46446986 +O 13.44782220 10.58614780 10.28655640 -2.75681741 5.93413825 1.16916023 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=3.0 energy=-77.10654291 stress="-0.0006414095840987072 0.00013474437037547365 0.00041228395260827915 0.00013474437037547365 -0.0006635610370279596 0.000266929859322536 0.00041228395260827915 0.000266929859322536 -0.001123438593868165" free_energy=-77.10654291 pbc="T T T" +C 8.48694740 9.45509740 9.90991200 -2.00195174 -0.24895600 -0.77391997 +C 9.62427320 10.36648060 9.85584140 0.06390968 -0.18224127 2.43098086 +C 7.15165320 10.12310560 10.03331700 -0.10153213 0.20385959 -0.45218756 +H 8.43011460 8.82105100 9.04848880 0.32184748 -0.51883209 -1.10989549 +H 8.53320600 8.77100540 10.70313220 0.59145263 -1.17120278 1.72134994 +H 9.57539140 10.99416880 9.03548200 -0.14736573 1.61675505 -1.93845090 +H 9.64376800 10.97496540 10.77664720 -0.12534579 0.38102323 0.05649835 +H 6.94801720 10.79898900 9.23371360 -0.07414322 0.76220608 -1.07328306 +H 6.29806800 9.48230540 10.07296360 -0.59236471 -1.09499197 -0.07526774 +H 7.06639600 10.70388420 10.90346380 0.08233062 1.09056767 1.68484317 +H 10.92132460 9.01743660 10.38657500 0.03870684 -2.05217688 2.11212099 +H 14.08941620 10.42755000 9.71750980 4.29767413 -0.33966906 -5.54919702 +H 12.59993600 10.32321960 10.06572100 0.75488675 0.11850691 -0.01910422 +O 10.81652440 9.67505000 9.74819860 2.03817503 1.21202921 -2.53229923 +O 13.53272380 10.46512940 10.38855180 -5.14627984 0.22312230 5.51781189 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=3.0 energy=-76.87798406 stress="-0.0006041331070707383 -5.5868690653659054e-05 0.0001362554147688135 -5.5868690653659054e-05 -0.0007812734462290313 -0.000355121965090155 0.0001362554147688135 -0.000355121965090155 -0.0009806680859039535" free_energy=-76.87798406 pbc="T T T" +C 8.30677480 9.41557900 9.94740600 0.14235762 1.11096299 1.72885491 +C 9.54290900 10.34932920 10.02937720 -1.47273746 -3.35211096 -1.08007499 +C 6.93851120 10.09331460 10.02092620 6.23672046 4.17772304 -1.55980424 +H 8.37875060 8.83535960 9.09509440 0.28993018 -1.26919982 -2.26607069 +H 8.40852700 8.70683720 10.75890280 -0.03168917 -0.49479353 0.73982072 +H 9.54027180 10.94740680 9.20046000 -0.10821563 2.06891664 -2.38282260 +H 9.52372200 10.92043000 10.86558600 -0.11964406 2.01324176 3.06523329 +H 6.90454720 10.83247300 9.19688900 -0.36968937 -0.26364341 -0.10876400 +H 6.19227840 9.49845340 10.00270960 -5.31266738 -4.30701329 -0.18213069 +H 6.94905820 10.69750780 10.87028480 -0.40562748 1.08961982 1.96051978 +H 10.81431240 8.96751460 10.59985060 -0.05479307 -0.32544209 0.40131316 +H 12.56174440 10.29296300 10.06721220 -2.11213550 -0.16191663 -0.26730853 +H 13.89860760 9.89310960 9.62126800 1.57881269 -1.67738338 -1.96119275 +O 10.74291840 9.63620460 9.90880860 1.21713572 -0.47005887 -0.28074553 +O 13.47801600 10.43194500 10.23900320 0.52224244 1.86109774 2.19317216 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=3.0 energy=-76.23714171 stress="0.0001238816853418412 -0.00023259964298687636 4.378830591409414e-06 -0.00023259964298687636 -0.00204634429028363 5.271889434875469e-05 4.378830591409414e-06 5.271889434875469e-05 -0.0011337184342966042" free_energy=-76.23714171 pbc="T T T" +C 8.38641920 9.35362020 9.93037420 -0.31193251 3.71612107 0.37449247 +C 9.62856120 10.26382340 10.02548260 -1.18841798 -0.85369559 -1.08384246 +C 7.06824680 10.21797380 9.94811420 2.79799916 -3.45195479 3.45427036 +H 8.44033760 8.79298620 9.06659860 0.13617200 -1.39317879 -2.24323342 +H 8.41527260 8.70580720 10.74172380 -0.17643847 -1.49663850 1.86772288 +H 9.63074300 10.94741280 9.19064300 0.07440521 0.43018869 -0.66263448 +H 9.56835800 10.86458080 10.89257020 -0.04784557 0.88034815 1.56391979 +H 7.00667380 10.82713660 9.18358920 -0.26546029 3.31972213 -4.08371905 +H 6.27447360 9.55427840 9.95627140 -2.02480824 -1.47624391 -0.22322196 +H 7.00190000 10.73178020 10.87633080 0.02236246 0.90600298 1.00757614 +H 10.86191660 8.92717560 10.62567780 0.12125825 -2.38678281 2.49783862 +H 12.62800220 10.17300300 10.14610660 0.64468519 -0.01966212 0.13570061 +H 13.66142120 11.09941120 10.57270700 1.63528238 14.45120150 3.15275702 +O 10.83649580 9.55385680 9.95768000 0.91694582 1.77976609 -2.44771897 +O 13.58155420 10.30971820 10.40241740 -2.33420741 -14.40519410 -3.30990757 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=3.0 energy=-117.38962866 stress="-0.0022708920619396423 8.56670720431973e-05 0.0004959786828016608 8.56670720431973e-05 -0.00077690933935765 -0.0003361723813764441 0.0004959786828016608 -0.0003361723813764441 -0.001432113538677346" free_energy=-117.38962866 pbc="T T T" +C 6.93131940 9.84936540 9.05014580 -0.15636108 3.43024195 -5.14875242 +C 8.01962620 10.93296960 8.81218780 -0.69880111 -2.46317666 0.47063824 +C 5.59735660 10.22532960 8.30624900 -0.05094321 -0.77297762 6.58162020 +C 11.42022160 10.02794520 11.67174160 1.45754217 -1.07282008 2.32916711 +C 12.23122740 11.01414260 12.39540840 2.19161744 1.15509967 -0.02826303 +H 7.27614940 8.98715940 8.61577200 1.05785683 -2.64942257 -1.13438350 +H 6.83553380 9.69736600 10.01482740 -0.87802896 -0.66858761 5.11430855 +H 8.12490840 11.09550840 7.77733000 0.37734617 0.05686552 -1.97431616 +H 7.65268760 11.82618520 9.17519920 -0.64653014 2.35394876 1.28226179 +H 5.68093960 10.37420360 7.33821920 0.60097967 0.72741198 -4.93278897 +H 4.87184060 9.43374120 8.52902940 -0.15480456 -0.13433802 -0.27398551 +H 5.19000360 11.11513560 8.81998760 -0.05113059 0.10713312 -0.36229598 +H 9.56626640 9.83255340 9.17001460 1.28687607 -3.16522606 -1.02270002 +H 10.56955580 10.45985280 11.32068500 -2.67058007 1.12970747 -1.61338022 +H 11.09332380 9.23475660 12.36391300 0.12734538 -0.26813062 -0.29347160 +H 13.15588960 10.61464780 12.83965000 -0.01680952 -0.27149401 -0.10577958 +H 12.57817300 11.85455940 11.76026200 -0.17416285 -0.24550129 -0.10704397 +H 11.73661100 11.49019080 13.20915900 -0.98660294 0.30322792 0.84972072 +N 12.16685840 9.39086680 10.55479600 -16.19880347 -2.74475004 1.95015900 +O 9.24443740 10.64740080 9.43668760 -0.67658446 3.17760209 1.42245404 +O 13.23015240 9.55734240 10.40282660 16.33557190 2.48828658 -2.39489156 +O 11.39881520 8.66424040 9.86137920 -0.07499267 -0.47310048 -0.60827715 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=3.0 energy=-118.10519504 stress="-0.0013409957255069692 0.0009199850134275533 -5.595931736616688e-05 0.0009199850134275533 -0.0007416056473266447 -0.00036040441640677325 -5.595931736616688e-05 -0.00036040441640677325 -0.0006907005604959082" free_energy=-118.10519504 pbc="T T T" +C 6.92677960 9.83038040 8.66547940 3.25678382 -0.07194719 -0.24825604 +C 8.00072460 10.95743620 8.40034300 0.22224553 -7.15689162 -6.25706661 +C 5.59700840 10.32872980 8.57394900 -3.33493109 0.69470224 -1.07037359 +C 12.39684940 10.06007420 12.26685240 -0.28039379 -2.22648547 -0.54757665 +C 13.65686080 10.43817540 11.65372260 2.05654891 0.66629340 -1.45867459 +H 7.09957620 8.97806760 7.98873840 0.17792938 0.18981814 -0.18403241 +H 7.14500780 9.44163280 9.64489440 0.08435139 -0.37224486 0.97390346 +H 7.82464720 11.27719620 7.34812960 -0.08199268 0.36081959 0.45256746 +H 7.91370380 11.67912480 9.00928920 -0.52030290 5.68149165 4.89321261 +H 5.31248340 10.69803660 7.56452320 0.27850195 -0.10019115 0.06068701 +H 4.81848000 9.59600280 8.80918960 -0.08103892 -0.36325030 0.09014047 +H 5.37979920 11.15421860 9.22265540 -0.00325030 0.85894373 0.76068125 +H 9.56131800 10.13066620 9.14959800 1.30099180 -1.37044665 4.06930487 +H 11.90250300 10.84405120 12.72361500 -1.17644364 1.80627553 1.14152164 +H 12.53873640 9.22269040 12.95990800 -0.17795084 -0.09021344 0.10252373 +H 14.18644960 9.62901200 11.13081820 -0.30285585 -0.25424325 0.07327338 +H 13.58365060 11.25146140 10.91466540 -0.31726450 0.04502250 0.00688129 +H 14.37859800 10.80472820 12.37694100 0.15163143 0.14766105 0.61169927 +N 11.40684220 9.53151780 11.19473460 7.74168059 -3.23492377 1.78671167 +O 9.32559060 10.39371400 8.31691780 -1.30290999 1.65174476 -3.57513778 +O 10.40062780 10.06208760 11.08600740 -7.77551147 3.92954841 -0.99832804 +O 11.82623100 8.56438220 10.55596860 0.08418117 -0.79148333 -0.68366241 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=3.0 energy=-117.21012688 stress="-0.0002655756266044748 8.98997452154059e-05 3.420675304364047e-05 8.98997452154059e-05 -0.0012932449725582716 0.00013665992073375285 3.420675304364047e-05 0.00013665992073375285 -0.0038965269115478537" free_energy=-117.21012688 pbc="T T T" +C 6.64856600 9.83828840 8.39983120 -2.65767158 -0.58521078 -0.35701161 +C 7.65070520 10.81258940 7.95488300 2.09852461 -2.13412937 1.99644774 +C 5.23034940 10.45292120 8.64442980 0.76574369 -3.13468314 -2.24262886 +C 12.10477580 10.73733260 11.25882960 2.13931747 0.77176198 3.11372444 +C 10.84724280 10.47639860 10.61641400 -0.22907979 -0.87400223 1.72896132 +H 6.53814080 9.01087380 7.69499380 0.06031084 -0.08696908 -0.49906790 +H 6.90498560 9.34453040 9.29836460 0.80924433 -0.51527112 1.51051057 +H 7.37420300 11.24996240 7.07702480 -0.56849688 1.35244481 -2.81739624 +H 7.75245840 11.55303420 8.71159980 0.21094570 1.25569568 0.88283038 +H 4.86029940 10.84468240 7.72116040 -0.45966229 0.49105591 -0.91417394 +H 4.49744600 9.71349820 8.98589500 0.09974233 -0.22457245 0.05543873 +H 5.26860140 11.19332540 9.31857400 0.15831582 3.02547832 2.75772161 +H 9.15746960 9.64903980 8.45372440 0.84781318 -2.65363387 3.78219160 +H 12.08736000 11.34208100 12.18978740 -0.51391830 0.00232089 -0.28628896 +H 12.84078080 11.18648940 10.65263460 0.96376460 0.66258546 -1.22328202 +H 10.99842960 9.85668120 9.82102120 0.35474040 -1.85156200 -2.61433812 +H 10.19874940 9.98620340 11.30058680 -1.08144381 -0.51800823 0.77577961 +H 10.41768460 11.34952080 10.29340980 -1.26239124 2.40649409 -0.91183599 +N 12.85231860 9.45103620 11.77504720 -3.26986050 6.02497588 -10.87301843 +O 8.94982720 10.16771200 7.74948800 -1.39047376 3.23110026 -4.16261370 +O 12.86389860 9.20943840 12.84611680 0.25069960 -2.88857649 15.49404821 +O 13.26073200 8.79374560 10.89238360 2.67383557 -3.75729453 -5.19599843 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=3.0 energy=-117.17645666 stress="-0.0013752726892867669 -4.752823690685076e-05 -0.0012757960099176603 -4.752823690685076e-05 -0.0018177416910164419 0.00010843370059491509 -0.0012757960099176603 0.00010843370059491509 -0.0018845005418269053" free_energy=-117.17645666 pbc="T T T" +C 6.99065860 9.82909960 8.96691820 0.28983598 1.42310716 -3.37343469 +C 8.21847800 10.79512440 8.79518300 -3.69707949 1.60660710 -0.39736589 +C 5.59509660 10.32727020 8.41686780 4.67529438 3.14885754 0.43789703 +C 11.76906800 8.78469140 10.50046880 -1.39850739 -1.69534252 1.69018935 +C 10.68982080 8.11034160 11.41109780 2.35414451 3.71227363 -0.97004917 +H 7.26464740 8.97826980 8.37014660 0.17068161 -1.04905197 -0.27017912 +H 6.93264240 9.54929180 9.94748600 -0.25070451 -0.85202593 2.95136102 +H 8.21783960 11.17288320 7.75286480 0.23637976 -0.29176284 -0.26677901 +H 7.94906320 11.71405520 9.37049300 0.30353718 -0.06558642 0.20545083 +H 5.70776160 10.63379740 7.38362540 -0.04708308 -0.10227898 -0.62519663 +H 4.88274300 9.63776080 8.52709940 -2.98429641 -2.85101784 0.48445609 +H 5.36389700 11.25201000 8.94971600 -0.47534496 0.15988874 0.25134921 +H 9.97814480 10.79478240 9.35781200 7.60018216 7.06405388 2.05811200 +H 11.37026800 8.87567940 9.54482820 -0.71656973 0.77138904 -1.85744451 +H 12.58341900 8.14227400 10.44635280 1.97350584 -1.30444520 0.00150269 +H 11.05947060 8.08126580 12.36968920 0.96258115 -0.39302886 2.61654090 +H 9.87201400 8.74841420 11.40970480 -2.04129542 1.22221168 -0.04598199 +H 10.42830200 7.20195660 11.08484720 -0.88140875 -3.65383041 -1.46276254 +N 12.27190680 10.06865620 11.04143600 -5.94169067 -3.44513863 -7.01568370 +O 9.37727600 10.22590600 9.19796800 -5.85791209 -8.15226418 -1.46309589 +O 11.84640420 11.01133640 10.44943160 -1.57106968 4.76405254 -2.32729941 +O 12.95743520 10.06409600 11.92862400 7.29681963 -0.01666751 9.37841344 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=3.0 energy=-116.96669786 stress="-0.0004109361236785812 -4.903030601006758e-05 0.00035029825845278 -4.903030601006758e-05 -0.003010619302128816 8.165791979580484e-05 0.00035029825845278 8.165791979580484e-05 -0.0015508002162454226" free_energy=-116.96669786 pbc="T T T" +C 6.97604660 9.74338480 8.77739860 -3.05462362 7.83358910 5.69720271 +C 7.99214300 10.85659320 8.61426760 1.17858946 -1.83163546 0.87491751 +C 5.52027040 10.28806160 8.50634740 2.84088162 -1.54840775 -1.98188497 +C 12.14943540 9.65643360 12.18335420 4.23941113 -0.43046487 -0.86572227 +C 10.76378140 9.77626720 12.35293460 -1.21633820 -0.81207409 -0.90840725 +H 7.19252500 8.99934920 8.25915260 1.93648885 -6.84751023 -4.78748759 +H 6.99583040 9.50538960 9.85526260 0.05837087 -0.48344900 -0.01208043 +H 8.02649800 11.17841840 7.63246860 0.08868646 0.67743437 -2.54440188 +H 7.80901780 11.73096480 9.18141760 -0.65922094 1.10514838 1.16435146 +H 5.48034960 10.60306720 7.46625060 -0.24140943 -0.00778169 -0.53730925 +H 4.80431300 9.54343120 8.67694800 -1.29693653 -1.30628249 0.24504739 +H 5.29960200 11.11983380 9.05431100 -0.53909762 2.41478757 1.92573078 +H 9.39162680 10.11252960 9.75886040 0.08566673 -0.83619640 2.36108848 +H 12.59171000 8.70466360 12.49973960 -0.15456340 -0.14856965 -0.13990846 +H 12.73459760 10.43217480 12.64051620 0.27296828 0.78250947 0.64355092 +H 10.39180640 10.65763360 12.00032840 -1.06883779 2.93333389 -1.12646560 +H 10.23028800 9.01339040 11.87397880 -0.93700201 -1.60492558 -0.95073191 +H 10.49753500 9.73071540 13.33224340 -0.77906875 -0.18151872 3.34746371 +N 12.57996340 9.83369360 10.67108700 -2.56031695 -12.73338171 6.30212971 +O 9.35531020 10.41451620 8.88065520 -0.40236004 0.82144781 -2.37141162 +O 12.64374660 8.74022760 10.08828700 0.32762852 -0.89537510 -0.93207275 +O 12.70907860 10.84561940 10.25869440 1.88108335 13.09932215 -5.40359869 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=3.0 energy=-116.90525737 stress="-0.001498647601536641 -0.0004922826171350409 -0.0007351330588083938 -0.0004922826171350409 -0.0003103426323570531 -0.00026689368353564235 -0.0007351330588083938 -0.00026689368353564235 -0.002547883215248575" free_energy=-116.90525737 pbc="T T T" +C 7.01978880 9.90001700 8.88248260 -3.11452552 -0.93112249 0.37408936 +C 8.03210440 10.91683720 8.60386960 1.50356564 -0.06372755 2.38298004 +C 5.52120020 10.28161380 8.51279060 3.95025188 2.34319705 -1.40601803 +C 12.26552940 9.39745520 9.97113340 -1.77041047 -1.30054112 1.28209558 +C 12.27274880 7.87727160 10.28309720 -1.59537010 2.39550679 -3.36003269 +H 7.20598840 9.00689980 8.34821500 0.63947151 -1.29635886 -0.93770493 +H 6.98751840 9.56524740 9.91987760 0.32880486 0.23461372 0.54032396 +H 8.03633100 11.18952240 7.58190960 0.46750379 0.27281742 -1.41952987 +H 7.81091760 11.79883680 9.19441000 -0.15671900 0.78940627 0.17716116 +H 5.51829800 10.62213420 7.45687260 -0.21629089 -0.29561600 0.08131464 +H 4.82200100 9.56015000 8.66139760 -1.96678141 -2.48385743 0.51862061 +H 5.27906500 11.15530480 9.06378800 -0.60719475 1.07606333 0.86102108 +H 9.48886640 10.44184820 9.80610040 2.40741500 0.02893799 18.19450428 +H 11.50050720 9.67941060 9.24689840 -0.15039190 0.02857975 -0.00931532 +H 13.19997340 9.71913920 9.69437900 2.53190033 0.85612656 -0.87746858 +H 12.96093640 7.63383040 10.96628720 2.89381441 -1.00449193 2.72258998 +H 11.31604540 7.59035360 10.59080260 -1.78425554 -0.57149502 0.71505431 +H 12.44970400 7.37088980 9.33906080 0.28086833 -0.31132801 -0.31115504 +N 11.98297300 10.15744300 11.29030980 -7.67160697 -3.06075835 -8.01685124 +O 9.36169100 10.45221060 9.02473020 -3.26576628 0.31116162 -19.39513383 +O 10.78143500 10.39245340 11.46534340 -1.53193975 0.50827260 0.56129784 +O 12.82675240 10.38537440 11.98726460 8.82765683 2.47461366 7.32215668 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=3.0 energy=-118.43108473 stress="-0.0007123842060746666 -0.0003905833550907349 -1.250320953378875e-05 -0.0003905833550907349 -0.0020016122307406473 7.82027014833345e-05 -1.250320953378875e-05 7.82027014833345e-05 -0.000531399577891032" free_energy=-118.43108473 pbc="T T T" +C 7.06847060 9.86928520 8.77367280 -3.08467363 -2.24894550 1.07683351 +C 8.07631460 10.84920640 8.54720180 1.32588142 -0.68741933 -0.56125702 +C 5.63976160 10.33467560 8.51039220 1.09114979 1.98806860 -0.28516676 +C 12.94356720 9.49158260 11.64556040 -1.94773005 -1.80729292 -2.11236507 +C 13.40789880 8.70364180 10.39870800 0.83068603 1.92445941 2.79793587 +H 7.20716520 8.98942420 8.17519280 0.47714567 -0.74973260 -0.75455385 +H 7.07269520 9.46441880 9.79939940 0.30529404 0.16965629 0.26170413 +H 8.00826760 11.23414940 7.58299800 -0.30072487 0.88395578 -2.25333717 +H 7.96717380 11.63869180 9.17914040 -0.54671996 2.85104302 2.24710445 +H 5.50522800 10.65547540 7.47714440 0.06797570 0.13112249 -0.44661623 +H 4.89212000 9.63471240 8.69251280 -1.28947367 -1.76583026 0.49097667 +H 5.38040480 11.20786620 9.12302560 0.04077260 0.20480779 0.14682027 +H 9.56526400 10.05209360 9.52551260 0.08945109 -0.26027942 0.74882540 +H 13.53352700 10.27908240 11.91043040 1.95705244 2.30036940 0.64632613 +H 12.80272360 8.83339440 12.46128620 -0.22860252 -0.85334639 1.17674299 +H 12.78930280 7.92660440 10.16883180 -1.86965714 -2.27287940 -0.56975085 +H 13.49666160 9.36184460 9.60903260 0.07770516 1.52587736 -2.11719525 +H 14.39478780 8.36441240 10.61288300 1.06811501 -0.62424361 0.23335284 +N 11.55726460 10.11498320 11.39780240 1.12285334 -7.24270226 -0.65702560 +O 9.36758360 10.35976460 8.63511320 1.85852004 -0.54384923 -0.63579286 +O 11.42434620 11.25574280 11.48866860 -0.92004513 6.83052650 0.55841776 +O 10.67363260 9.27394740 11.08093100 -0.12497534 0.24663429 0.00802064 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=3.0 energy=-117.87704169 stress="-0.0021011080777842794 0.0008401617290657198 -0.0001794945178119029 0.0008401617290657198 -0.0010079415583992524 -0.00017802262640530974 -0.0001794945178119029 -0.00017802262640530974 -0.0011294642653669662" free_energy=-117.87704169 pbc="T T T" +C 6.98107920 9.76111940 8.83777620 -1.44076504 2.23335914 1.22595765 +C 8.04718840 10.72962260 8.59015100 1.61326516 1.05903923 1.85977897 +C 5.62042040 10.33864200 8.50871080 -0.21524832 -0.93358679 1.69732614 +C 12.01581360 8.89048420 10.37269280 4.24486249 0.30901600 4.62326778 +C 11.91303120 7.84830900 11.47030600 -0.47393485 1.96644139 0.29712511 +H 7.16143720 8.92955280 8.29601320 0.60510019 -3.12858336 -2.07691286 +H 7.01385500 9.47793520 9.85834420 -0.01902520 -0.47073492 1.49495195 +H 8.07123960 11.05875880 7.61358200 -0.26672861 0.70675956 -2.76222360 +H 7.95026040 11.65878240 9.17395140 -0.38402986 0.06080309 0.28912150 +H 5.55147960 10.63801880 7.52261120 -0.06938800 0.67608572 -2.54670406 +H 4.81473380 9.61977340 8.67497620 -0.12938938 -0.24246733 0.09825809 +H 5.38208740 11.20784480 9.09902820 -0.05717946 0.61831679 0.58828141 +H 9.71014680 10.50734380 9.66112940 0.06426088 0.27395494 0.75398950 +H 11.29024180 8.87478280 9.73005120 -4.50239235 -0.10019823 -3.83495431 +H 12.97272400 8.81855940 9.91265320 0.96083794 0.01003152 -0.64982658 +H 12.69689100 7.90484020 12.19669820 0.79909517 0.33667852 0.53119364 +H 10.97345380 7.93196020 11.98550560 -0.77880055 0.05681002 0.42676469 +H 11.95940760 6.90968120 11.05755040 0.05564384 -2.59493647 -1.23218343 +N 12.00403720 10.28286180 11.04852960 11.73716105 -7.19593638 -0.95270757 +O 9.37131340 10.23338920 8.80697820 0.26023366 -0.85549334 -0.62207453 +O 11.04115640 10.82589980 11.09111380 -12.21220335 7.18427154 0.69208358 +O 13.09936860 10.65855080 11.52296240 0.20862460 0.03036936 0.09948693 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=3.0 energy=-117.15572843 stress="-9.597859437195954e-05 0.0007644796485598549 -0.00031271507366636514 0.0007644796485598549 -0.000826698225903859 -1.597392551341865e-05 -0.00031271507366636514 -1.597392551341865e-05 -0.0029899965695467474" free_energy=-117.15572843 pbc="T T T" +C 6.99994520 10.10412200 8.83247880 -0.47207911 1.66675704 -8.07931899 +C 7.88879420 11.34985420 8.44096340 -1.77113678 -1.66197189 1.02415604 +C 5.50108000 10.29566720 8.36009380 1.74958344 -1.13579907 5.15058638 +C 11.84612760 9.43651800 10.02920560 -0.09933532 -3.68815201 0.71257518 +C 10.62755680 8.49416280 10.28528920 3.69997322 2.40186684 1.69091541 +H 7.41880740 9.25581660 8.25226780 -0.02303934 -0.01493933 0.27411504 +H 7.09743620 9.91274760 9.76960420 0.33710655 -1.20599700 6.38150018 +H 7.82287040 11.49596560 7.38505280 0.58067852 -0.08624159 -1.15688570 +H 7.37910240 12.19114040 8.83941420 -0.56636142 1.46587905 0.77223225 +H 5.37215780 10.48616360 7.38733920 -0.30808929 0.80674199 -3.97583047 +H 4.96890960 9.38919980 8.65071860 -0.28415806 -0.29878846 -0.18084747 +H 5.07360940 11.07466420 8.98698920 -0.33557848 0.52281721 -0.03171506 +H 9.23977320 11.38133900 9.73081940 0.53017885 1.84096782 11.96186585 +H 11.58640300 10.31158140 9.58536960 -0.87499665 2.70852656 -1.49851817 +H 12.60295520 8.88150000 9.49469420 0.32830364 -0.16394403 -0.67725810 +H 10.92978200 7.63357840 10.75916720 0.99593005 -2.36247989 1.01808566 +H 9.99954560 8.96838760 10.93773000 -2.08391153 1.48563207 1.73166070 +H 10.17364420 8.30202620 9.43597020 -2.34819196 -0.96202417 -4.41396039 +N 12.48716800 9.74162200 11.28278380 -0.30104119 2.41282497 2.07588815 +O 9.19247420 11.26244220 8.91102500 0.60226977 -1.90396355 -12.09618731 +O 12.23550720 10.82224280 11.85169540 -1.03838627 1.12425200 -0.75709089 +O 13.23103260 8.97565840 11.84279880 1.68228135 -2.95196454 0.07403170 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=3.0 energy=-117.91491291 stress="-0.0015012942760324168 -0.0005775246174407291 1.792371679076245e-05 -0.0005775246174407291 -0.001196750330211784 0.00048014150251168115 1.792371679076245e-05 0.00048014150251168115 -0.001205777231373766" free_energy=-117.91491291 pbc="T T T" +C 6.90551620 9.73155240 8.81685440 0.27942880 2.03696235 -5.94751623 +C 7.97287600 10.80450300 8.38623240 -2.43267442 -2.15542880 1.32398509 +C 5.54412680 10.28190300 8.63623400 -0.04663242 0.99533314 0.67931858 +C 12.92392980 9.90335460 12.04943260 -5.29700256 -6.48900746 -1.42511339 +C 13.49581220 8.55895620 11.48596740 0.77874502 2.52879454 0.98147861 +H 7.02007880 8.92566820 8.07478440 0.20738437 -0.34369593 0.24148429 +H 7.08429160 9.39472960 9.72569660 0.90806749 -1.66161553 4.57909582 +H 7.76515500 11.17846940 7.44654580 -0.88735401 0.69967696 -2.53582365 +H 7.87475500 11.61056060 9.02226260 -0.27963357 2.33982976 1.96027097 +H 5.26249260 10.64031420 7.67870800 0.25241141 0.36360738 -1.57150001 +H 4.78871460 9.61399640 8.87185100 -1.68254100 -1.94123542 0.61851716 +H 5.32616860 11.10669520 9.28530500 0.07731572 0.98488830 0.79313807 +H 9.61698740 10.23067680 9.22334600 0.06693996 -0.00575782 0.21651047 +H 13.56555420 10.60527920 12.18759160 4.23251059 4.62751779 0.81235878 +H 12.30085440 9.64946920 12.90966200 0.18437452 0.21431658 0.46069385 +H 12.78154960 7.82718880 11.30632740 -1.74777281 -1.30625465 -0.26948419 +H 14.03495620 8.76427180 10.59108100 0.61856233 0.14558910 -1.04909051 +H 14.19135100 8.19136980 12.21030700 0.70478193 -0.44407557 0.66497674 +N 11.87982100 10.37103240 11.03243060 1.61342771 -1.33350261 2.67346056 +O 9.21720840 10.32868540 8.34358160 3.59115294 -1.30178093 -0.32789501 +O 12.21835640 11.24878600 10.32650120 1.75815619 4.06901756 -3.24590477 +O 10.80100100 9.84326780 10.98726600 -2.89964819 -2.02317872 0.36703876 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=3.0 energy=-130.94611136 stress="-0.0010078252853257463 0.0001671454548289961 -3.4942932803529275e-05 0.0001671454548289961 -0.0009000281936956348 0.00027200340732871095 -3.4942932803529275e-05 0.00027200340732871095 -0.0017516746865265456" free_energy=-130.94611136 pbc="T T T" +C 9.16158400 9.47318320 12.26124460 -0.39863623 3.08777064 -2.66972353 +C 10.40733080 10.41564920 12.05288560 -3.60710999 0.57986308 2.77623083 +C 7.81082620 10.25809260 12.30034600 2.40702246 -0.98450317 -1.26300202 +C 10.36585880 9.42738400 8.35008020 -0.18875039 -1.06022988 1.68597415 +C 10.12916760 10.64096380 7.50432320 -1.19478075 -2.32976481 -2.27777188 +C 10.33761280 8.05693140 7.68745920 -0.15094684 0.92950433 -0.20528368 +H 9.13997460 8.86190880 11.38468680 0.00508815 -0.98313488 -0.76682037 +H 9.28405740 8.88944300 13.09137040 0.34359392 -1.70993009 2.51302700 +H 10.23038240 11.03712500 11.23583020 -0.39494973 1.14465861 -1.92498851 +H 10.39517160 11.12340120 12.92726400 0.26577496 -0.15240034 -0.04846104 +H 7.66466180 10.87178120 11.42924920 0.01147013 0.31643399 -0.82975689 +H 6.99899300 9.61016020 12.39106040 -1.58707066 -1.32442713 0.15323744 +H 7.81739140 10.89477680 13.10449280 -0.11440119 1.80345274 2.35915496 +H 11.72819780 9.25680540 12.56530400 1.37300026 -3.73545748 4.70985800 +H 11.31209580 9.50272500 8.87609840 0.66425088 0.26464956 0.28525552 +H 9.62733800 9.39801820 9.17900400 -0.05137305 0.14569861 -0.09783493 +H 9.16404260 10.44558900 6.97780040 0.03752569 0.29230212 0.10563002 +H 10.84371240 10.55222180 6.66912220 0.28002570 0.62150150 -0.04654907 +H 9.38806100 7.85393960 7.24625360 -1.18297520 -0.14077697 -0.53139568 +H 11.04815820 7.98319760 6.89443400 0.88513389 0.02155520 -0.91244328 +H 10.53501260 7.23304460 8.33743440 0.27141423 -0.57716929 0.98175514 +H 10.98257280 12.03809100 8.48193520 2.86214763 1.03514731 1.45991744 +H 9.47293860 11.95615100 8.78536460 -4.08363415 0.43689387 4.24049328 +N 10.10626040 11.89660800 8.12045020 1.83472209 0.35975662 -4.67810836 +O 11.56654740 9.78333860 11.87580560 1.71345816 1.95860582 -5.01839456 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=3.0 energy=-131.11401521 stress="-0.00023244484107753623 0.0007244353306194493 0.00015678300178576668 0.0007244353306194493 -0.0010838782737529259 -0.0003365286404758404 0.00015678300178576668 -0.0003365286404758404 -0.0016069349637085903" free_energy=-131.11401521 pbc="T T T" +C 9.10415300 9.55726340 12.20030700 3.55454318 0.83152938 0.89452258 +C 10.37965220 10.50710980 12.19976680 -0.87113670 -1.74196255 -2.99475921 +C 7.84178420 10.24200080 12.30149920 -0.43337108 0.71561637 1.10702168 +C 9.59640180 9.72496240 7.42636460 -2.25797116 3.02994183 6.32582091 +C 10.81154740 10.21635400 8.29496100 0.39279605 -1.59275921 -3.04163082 +C 8.61849740 8.84648020 8.28986320 2.02169084 1.12378601 -1.08967282 +H 9.21464180 8.94258500 11.36889240 -0.00542258 -1.09041039 -2.13316784 +H 9.30305120 8.88278580 12.99440780 -0.09329723 -0.93915223 1.46085412 +H 10.25655220 11.19114960 11.34169200 0.01233029 0.23661980 0.25819674 +H 10.44628660 11.04815020 13.08376800 0.20465648 1.22131785 2.04416516 +H 7.70756800 10.85665140 11.46695160 -0.48489972 1.27045640 -1.65849889 +H 7.02960900 9.56701560 12.35568080 -1.23433738 -0.86813681 0.12981924 +H 7.82159400 10.88820800 13.17220700 -0.19500876 0.31444947 0.52376029 +H 11.78947120 9.21025800 12.54190640 0.65870676 -2.16987648 2.36533964 +H 9.03652860 10.63498980 7.16439200 -0.02138548 0.06857880 -0.39131265 +H 9.88294620 9.25691980 6.62063920 1.76614919 -2.67576122 -4.58310845 +H 11.35743100 9.33211760 8.61684180 0.25685063 -0.37707928 0.31526764 +H 10.52049120 10.71720580 9.15441120 -0.86990397 1.14269757 1.83578086 +H 9.15213240 8.00520260 8.64334080 0.69800790 -1.41031746 0.44905828 +H 8.28331680 9.35391120 9.15302240 -0.54221890 0.97597414 1.13092735 +H 7.79398200 8.52296280 7.73443700 -1.55366026 -0.60362196 -1.03498510 +H 11.31253380 11.87639400 7.24545200 -0.72548634 1.51054309 -0.37590696 +H 12.06728220 10.61545900 6.75649400 1.15846434 -1.69460078 -2.61097289 +N 11.75754340 11.05008220 7.55214080 -0.33041607 0.51327688 3.04895056 +O 11.61447360 9.82146280 11.87853380 -1.10568002 2.20889078 -1.97546943 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=3.0 energy=-130.69269616 stress="-0.0006508578370587593 -3.2227370771530863e-05 0.0002572821776628936 -3.2227370771530863e-05 -0.0019479428356916394 0.0006733889984371941 0.0002572821776628936 0.0006733889984371941 -0.0022747215273808095" free_energy=-130.69269616 pbc="T T T" +C 9.13152840 9.52784880 12.13571020 -0.86917699 1.57187883 -0.50578791 +C 10.34717720 10.43329740 12.18124920 -2.87977380 -0.11771395 1.22592127 +C 7.78274920 10.27641480 12.18031660 2.98063964 -1.99153749 -1.64582562 +C 10.98766660 9.69883200 7.66484460 -2.00335935 0.22510600 5.97980342 +C 9.60673100 10.29190000 8.15035000 0.20011990 -3.37336369 -2.50323217 +C 12.06459640 10.06299440 8.65561280 -0.95639601 -0.65582499 -0.05806404 +H 9.18235980 8.91133520 11.27258720 0.07984460 -0.69305453 -1.30121820 +H 9.15036220 8.86259760 12.93435440 0.20055960 -1.47356305 1.97639160 +H 10.29829520 11.07086440 11.36946620 -0.03611561 1.64070871 -2.15830730 +H 10.25516360 11.06995000 13.04297700 -0.06235080 0.72492378 1.09722076 +H 7.69226900 10.89835000 11.36444420 -0.18455161 1.70426633 -2.18240618 +H 6.99073980 9.62990660 12.14202560 -2.22117953 -2.02531229 -0.05094359 +H 7.69998740 10.82992800 13.00402800 -0.29854081 2.43532070 3.71135049 +H 11.63712200 9.20802980 12.82326360 0.33504801 -1.94921805 2.35040283 +H 10.91455120 8.65582740 7.63926560 -0.34872094 -2.03273481 -0.22875479 +H 11.17905780 10.03385280 6.77143280 1.19549626 2.01550062 -5.28274759 +H 9.68242120 11.30899560 8.27362840 0.13603113 2.78847350 0.26441519 +H 9.35302620 9.84735780 9.08068480 -0.24539418 -0.43383970 1.25385143 +H 12.18129300 11.09213760 8.74687900 0.11314598 2.38256892 0.14104932 +H 11.92678420 9.69746420 9.65376560 -0.50662387 -0.48661904 0.82025188 +H 12.99687140 9.71014580 8.36625940 2.14386404 -0.91243798 -0.79673373 +H 8.37128580 8.98083960 7.09887520 0.02611351 -0.34473184 0.06392203 +H 8.67291080 10.34439340 6.35671520 0.72191794 1.57708292 -3.68460801 +N 8.48684380 9.98149580 7.21052240 -0.46471033 -0.73659850 4.01969110 +O 11.51974580 9.79850880 12.12794680 2.94411322 0.16071962 -2.50564218 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=3.0 energy=-130.19648111 stress="-0.0004675769763922397 0.000497974305480516 -0.00046341659862023625 0.000497974305480516 -0.002007376139588218 0.00034943306669925914 -0.00046341659862023625 0.00034943306669925914 -0.0019814304857443594" free_energy=-130.19648111 pbc="T T T" +C 9.14351200 9.59492560 12.65378440 2.74798048 -0.11374097 -1.10776480 +C 10.37554420 10.53327200 12.45560020 -0.32507777 -4.02077992 -2.63392692 +C 7.91727920 10.31854440 12.78075860 -2.35343655 0.39913578 -0.53946363 +C 9.42964360 9.85857900 7.52507420 4.09998432 -3.92429211 2.30988478 +C 10.99810180 10.11392180 7.54018000 -1.46548778 -0.90161001 0.37924049 +C 8.93282800 9.52552680 8.89403520 1.22688764 1.13635159 1.49882202 +H 9.11021320 8.87518140 11.83113500 0.10170563 -0.01533034 -0.34326009 +H 9.34370200 9.01533800 13.50682220 0.27862542 -1.09050867 1.65942355 +H 10.17537040 11.10849600 11.58501080 -0.06413384 0.93583936 -0.97465351 +H 10.52899060 11.13609920 13.25609480 0.61674276 2.01619677 2.83121585 +H 7.65549020 10.86630300 11.89664160 -0.11456554 0.47716151 -1.04315038 +H 7.05095840 9.70115960 12.97464820 -0.45398214 -0.60385577 0.14580681 +H 7.90566760 11.04263320 13.53627780 0.21377377 1.33328443 1.64989497 +H 11.78057700 9.24285280 12.72219260 2.73821986 -7.02584452 8.61098482 +H 8.94887380 10.61042480 7.10556680 -2.37122636 3.79287097 -2.08378991 +H 9.31752020 8.96281040 6.94573440 -0.35251625 -0.67503848 -0.94448305 +H 11.50378520 9.28712700 8.05633960 -0.10223743 -0.30607151 -0.03845968 +H 11.14479660 10.93936700 8.20823220 0.43916072 1.07558204 0.33676134 +H 9.41212160 8.69703480 9.42136120 0.54160049 -0.26631637 -0.30576538 +H 9.03233280 10.37672860 9.60147020 0.11489618 0.00447920 -0.21210616 +H 7.92384660 9.29231740 8.93068600 -2.48855711 -0.50568658 -0.19406189 +H 11.18288340 11.09130620 5.86001080 -1.06202459 2.53710282 -1.60980068 +H 11.50224780 9.60735080 5.71011260 -0.71935820 -6.10209773 -4.59872699 +N 11.59297900 10.31803400 6.25332860 2.13837872 4.13623331 5.44915180 +O 11.57520500 9.76050560 12.09917780 -3.38535244 7.70693523 -8.24177337 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=3.0 energy=-130.57734659 stress="-0.0004160164749297034 -0.0002669196919041699 0.00034259179847845154 -0.0002669196919041699 -0.001341111642814455 -0.00016535328038160823 0.00034259179847845154 -0.00016535328038160823 -0.0021004349247835436" free_energy=-130.57734659 pbc="T T T" +C 9.14280660 9.59847060 12.23147600 -0.66046745 2.71446166 -1.96141970 +C 10.27493820 10.65767120 12.31636260 -1.64564278 -2.54401742 1.80066251 +C 7.75928080 10.31327640 12.28047020 1.52437860 -5.33458184 -5.54158186 +C 10.40263780 9.67594420 8.49275440 2.71623659 -0.59809525 1.83366462 +C 10.13897640 10.10961080 7.12131240 -2.24275109 2.85162605 1.71304455 +C 11.84224400 9.06422140 8.76528260 -2.02543498 2.56615934 -4.98063716 +H 9.27692360 9.05777200 11.28301240 -0.11892989 -0.04531289 -0.03275105 +H 9.20940900 8.90984240 13.00375180 0.34934860 -1.51102865 1.86721879 +H 10.21284040 11.36042120 11.55813240 -0.28417713 1.60099293 -1.81785822 +H 10.19281540 11.14851760 13.26689140 -0.27614535 0.85357244 0.97737305 +H 7.66471440 10.94391560 11.43960620 -0.11821283 1.11618281 -1.18798146 +H 6.97168320 9.55866220 12.16234080 -0.19562365 -0.03810621 0.15851486 +H 7.63074920 10.79592260 13.08502140 -1.00585427 3.81532357 6.37456715 +H 11.69776840 9.40044040 12.91213240 -0.46098253 0.50650118 -0.30119545 +H 10.29878700 10.45521460 9.22797820 -0.23519491 0.99340075 0.31712858 +H 9.73651680 8.94168560 8.81552620 -1.67505785 -1.59286183 0.43152669 +H 10.27755220 9.36077460 6.47425580 0.54402625 -3.19567275 -2.81349322 +H 10.82918480 10.87288200 6.87681460 0.95091901 1.19229439 -0.59357967 +H 11.97976000 8.23750300 8.11927820 0.24113717 -1.31582002 -0.83121280 +H 12.57449440 9.79867520 8.46015840 0.57778733 0.48305682 -0.08361183 +H 12.01781860 8.80846360 9.69465680 0.60621151 -1.26807815 5.05623671 +H 8.62354820 11.44650020 7.50287760 -0.17562464 0.82380019 0.57049908 +H 8.10774280 10.02048560 7.11044280 -3.35784418 -3.37879939 1.04435823 +N 8.76180760 10.65625580 6.90718500 4.06940407 2.45043937 -1.66423657 +O 11.49915120 10.05911560 12.20869140 2.89849439 -1.14543710 -0.33523584 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=3.0 energy=-130.74838837 stress="-0.0008953993906637337 -0.00012604880596694826 -0.0003290440848754645 -0.00012604880596694826 -0.0013429880277029693 -5.6117907871546444e-06 -0.0003290440848754645 -5.6117907871546444e-06 -0.0021466192524284278" free_energy=-130.74838837 pbc="T T T" +C 9.19394860 9.51647280 12.69639780 -2.15792784 2.67275640 -4.95925408 +C 10.29302320 10.41750040 12.30253920 1.61731360 -0.55472215 -1.76674457 +C 7.84169360 10.31811920 12.62937080 1.69176945 -2.26491492 4.17552983 +C 9.58747220 9.68125280 7.56378260 -3.34107879 -1.36079280 0.85309300 +C 10.90001500 10.23696860 7.66539600 2.33424423 -0.77818769 0.37721461 +C 9.09829420 8.92254480 8.84782600 1.39432184 1.91914315 -2.25821686 +H 9.14557040 8.74857940 11.94514440 -0.05716592 -0.87973428 -0.45166968 +H 9.38022260 9.10960840 13.57241100 0.60337038 -2.04295074 4.65477743 +H 10.17445900 10.91157020 11.33694920 -0.53837440 -0.11895297 -0.44970532 +H 10.41187580 11.21592640 12.95350360 0.13649764 1.87723011 1.93068950 +H 7.61186320 10.71260880 11.73309980 -0.61249173 1.38965016 -3.40956522 +H 7.06153960 9.64509980 12.96126560 -0.62770006 -0.32618926 -0.06811780 +H 7.87408420 11.08232260 13.40229100 -0.03490079 0.59704855 0.10955906 +H 11.79021920 9.39692720 12.92166000 1.38623683 -2.35703835 4.60535523 +H 8.83531440 10.44715920 7.30323820 0.01054863 0.20905712 0.14173615 +H 9.50902240 8.98335940 6.75364300 0.14754709 -0.73189256 -0.95268644 +H 11.64608540 9.45666940 7.90280020 -0.08296348 -0.21126764 0.11816058 +H 10.97606480 10.89713640 8.47505420 -0.01601667 1.21474080 1.80930665 +H 9.75568140 8.16571580 9.12041440 1.45806430 -1.60716440 0.57594725 +H 9.01450940 9.60888200 9.61982960 0.05105221 1.53219962 1.94543252 +H 8.15610320 8.54251620 8.72550520 -2.66349489 -1.27010535 -0.60108682 +H 10.86140800 11.68003680 6.28123740 -1.64708237 2.49951167 -0.31652836 +H 11.43795460 10.40773060 5.74765740 0.39624263 -1.94088764 -2.15552699 +N 11.41318220 10.93620860 6.55824380 1.94643058 0.52423854 0.46482773 +O 11.58830520 9.78401580 12.14322020 -1.39444247 2.00922463 -4.37252738 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=3.0 energy=-130.98526823 stress="-0.0013271817865737267 -0.0004422844278218044 -0.0003039900493347656 -0.0004422844278218044 -0.0012044155712598451 1.577141974982937e-05 -0.0003039900493347656 1.577141974982937e-05 -0.00170352841538605" free_energy=-130.98526823 pbc="T T T" +C 9.15071900 9.57789820 12.51865000 -1.87939651 -0.01471743 2.13930330 +C 10.25793820 10.56587700 12.53763320 -0.94203379 -1.90001368 -2.73104291 +C 7.75564560 10.23643380 12.74596820 2.42825177 -0.24789908 -1.67519646 +C 10.78810460 9.38649100 7.29463120 -1.84793763 1.73067473 3.35817527 +C 9.86989360 10.58181680 7.77371840 -0.19968144 -4.17463102 1.99046638 +C 11.16281520 9.42204100 5.93942200 -0.08062308 0.66059469 -3.25742545 +H 9.11270180 9.03503860 11.62113020 0.13417579 -0.72637682 -1.73605413 +H 9.28266540 8.80003740 13.29965900 0.18352762 0.13708546 0.03798030 +H 10.00410640 11.36547660 11.90656920 -0.55729479 1.59855742 -1.00078478 +H 10.41782960 10.91659060 13.45737660 0.68911322 1.61584903 4.19364064 +H 7.55133100 10.88344300 11.91515880 -0.16392837 0.74559301 -0.67641059 +H 7.00407480 9.52944560 12.75327700 -1.81069618 -1.83954728 0.17042368 +H 7.72408700 10.78713020 13.62227380 -0.06491218 1.27539769 2.05304377 +H 11.71406020 9.27841920 12.42702160 0.35669310 -1.09293570 0.74042546 +H 11.60714680 9.40616540 7.95543680 1.74626806 0.14652897 0.98211125 +H 10.29946980 8.49997880 7.59730900 -0.99414687 -1.49829626 0.12496262 +H 9.00190660 10.52842100 7.20086760 -1.93538318 0.09405627 -1.19411204 +H 10.32613920 11.45005060 7.57451040 1.92792365 3.62907533 -0.71993945 +H 10.30558000 9.33267120 5.26180320 -0.26809727 0.02493150 -0.17358180 +H 11.66391440 10.34115120 5.65598800 0.29578061 0.58153931 -0.10546146 +H 11.81650280 8.63741420 5.66731800 1.02817794 -1.21204613 -0.39319252 +H 10.21892840 10.44595600 9.75815860 3.61727223 -0.44670733 2.65697529 +H 8.86405420 9.78177680 9.36946520 -1.01106929 -1.24899330 0.23990579 +N 9.46329780 10.54829080 9.20692040 -2.25103112 1.70423172 -3.53575192 +O 11.41230400 10.05126940 11.97055080 1.59904772 0.45804891 -1.48846026 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=3.0 energy=-130.50787 stress="-5.3115823121615236e-05 0.00040082255081174637 -0.00019464262925287593 0.00040082255081174637 -0.0008539768289196597 0.0009283979310953131 -0.00019464262925287593 0.0009283979310953131 -0.0025382956330803055" free_energy=-130.50787 pbc="T T T" +C 9.16261100 9.54502500 12.03441080 -0.16475846 2.21602170 1.63643944 +C 10.37336780 10.50077780 12.07055760 0.16499816 -2.95748573 -0.08523311 +C 7.84056660 10.34999300 12.20720240 2.16208938 -3.03520172 3.62217386 +C 10.11845540 9.35248320 7.43745180 -4.02278107 2.87762653 -0.01350165 +C 10.34847860 10.51903020 8.45380480 0.53472057 1.43192041 -4.27224182 +C 8.74204800 8.64259280 7.69249580 1.15660660 3.20647165 -0.86159847 +H 9.16302420 9.04696400 11.12231900 -0.03563702 -1.12722462 -2.00158831 +H 9.26716180 8.79898000 12.82564240 -0.01225118 -0.18991389 0.24972446 +H 10.27252900 11.27459520 11.37278300 -0.08700718 1.30419843 -1.39830203 +H 10.46076480 10.93080400 13.02531320 0.09217579 0.84722027 1.76232136 +H 7.69726520 10.98923900 11.47152560 -0.65528839 3.25339922 -3.72541653 +H 7.03500820 9.66933060 12.24995900 -1.31005015 -0.94586491 -0.02822187 +H 7.83927480 10.87606600 13.16517840 0.06405002 0.24275877 0.17955500 +H 11.72825740 9.12025700 12.32717280 0.54173151 -3.58237656 3.16603090 +H 10.07433820 9.78009060 6.41680960 0.25412038 -0.03881882 0.11996637 +H 10.87452580 8.69287020 7.49096760 2.96758403 -2.58319042 0.19214812 +H 10.30025860 10.15855140 9.40885860 0.21823887 -0.90745013 2.78420814 +H 9.54351060 11.26496420 8.32745220 -0.14828696 -0.17106386 0.06436031 +H 8.77250120 8.23332960 8.62677540 -0.00498833 -1.50296034 2.85908942 +H 7.92692740 9.38210720 7.71879620 -0.00579370 0.03671453 -0.22454417 +H 8.53153580 7.91124120 6.98793380 -0.46411618 -1.58208144 -1.57853106 +H 11.79754100 11.44689520 7.36800920 1.50617170 2.03019615 -9.51001729 +H 12.32431500 10.70080620 8.57683900 2.56755851 -1.51012533 1.14047610 +N 11.63626060 11.25925300 8.20915220 -4.57260723 -1.29300646 9.26718541 +O 11.60390720 9.79890040 11.75277680 -0.74647967 3.98023658 -3.34448258 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=3.0 energy=-129.0247199 stress="-0.0012129860371009604 0.000584069201766747 5.39344157680022e-05 0.000584069201766747 -0.0014288766795616447 0.00122054896733143 5.39344157680022e-05 0.00122054896733143 -0.0031613925482640525" free_energy=-129.0247199 pbc="T T T" +C 9.17619900 9.47933540 12.23409380 -0.58772207 2.40448331 3.94126777 +C 10.36338140 10.37905800 12.69419400 -0.92325769 -2.32658462 -9.28086207 +C 7.83207620 10.21798360 12.53800560 1.85320175 -1.46699649 -6.05583837 +C 10.84767840 10.50980820 7.96115720 -5.90768030 -1.92217192 4.39526060 +C 9.66204780 9.60877360 7.39875520 9.41819331 -5.13867113 2.83227545 +C 10.22135800 11.54781160 8.94730000 4.37332808 -1.91616406 -0.22705251 +H 9.27562860 9.19861320 11.25777920 0.28931377 -0.55850765 -2.96634854 +H 9.20760260 8.59243280 12.83591580 0.02198709 -1.02691829 0.53954014 +H 10.32353420 11.26931920 12.07287640 -0.26855303 0.76104670 0.11005650 +H 10.34306180 10.58958940 13.60669060 -0.23456021 1.79657688 8.19369573 +H 7.76098020 11.07042000 11.84415180 -0.00573426 0.25568335 0.22497780 +H 7.03798200 9.57845940 12.24010660 -1.15733357 -0.78939479 -0.09155684 +H 7.72714600 10.50512600 13.46418320 -0.47911418 1.59585820 5.25461639 +H 11.71916700 9.01844640 12.69159960 0.60392791 -3.12969862 1.68721826 +H 11.47819700 9.89391940 8.53035580 1.21589333 -1.18629092 0.80256969 +H 11.34072680 10.91556280 7.23792600 3.10709505 2.80443605 -4.67428150 +H 8.99250380 10.11720840 7.02918920 -7.00879471 5.39502376 -4.20716316 +H 9.27174100 9.05667400 8.20076700 -0.81492377 -0.75414794 1.56684964 +H 9.63821120 12.17886540 8.45369180 -2.75445708 3.07807546 -2.27367128 +H 9.67843140 11.10448440 9.70247620 -1.38436330 -1.37893718 1.79612762 +H 11.01828400 12.10548780 9.43560240 0.27114309 0.35451615 0.16920464 +H 10.87511500 8.04481320 6.78293600 2.02786045 -1.59586758 1.42900237 +H 10.47485160 9.00102060 5.69266760 2.18660302 2.96543768 -5.53325975 +N 10.15131620 8.57440480 6.43171900 -4.73725199 -0.69771088 3.96420165 +O 11.57420200 9.81354760 12.26525260 0.89519933 2.47692454 -1.59683024 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=3.0 energy=-131.10958723 stress="-0.0008690518585302778 0.0005926420393813302 -0.00017412805578245023 0.0005926420393813302 -0.0014906627952213345 0.0005674164247547608 -0.00017412805578245023 0.0005674164247547608 -0.0014425564634977354" free_energy=-131.10958723 pbc="T T T" +C 8.93406560 9.70211700 12.24008960 2.00591700 0.30669935 -1.07287314 +C 10.24612240 10.54168060 12.11316380 -2.23385455 0.45877931 1.58334178 +C 7.70985920 10.49306500 12.49267540 -0.65901281 -2.56151762 -1.26080946 +C 9.99243960 9.27468940 7.74423420 -1.63487218 -2.52077360 -0.19482232 +C 10.68554280 10.53452200 8.00021220 0.40784694 -2.81836061 1.69355788 +C 10.39526080 8.07641340 8.57007080 -0.86296896 0.40102616 1.64993837 +H 8.89903760 9.09333220 11.34147280 -0.36459709 -0.15848894 -0.63233603 +H 9.12755120 8.99617300 12.99482220 0.12212018 -1.22665645 1.59460043 +H 10.10340260 11.24357380 11.33981620 -0.19181104 1.17040954 -1.34005969 +H 10.34529680 11.14663640 13.03636760 0.08077188 0.04471901 0.19856261 +H 7.52920600 11.12527620 11.68618940 -0.49742917 1.47368382 -1.69311098 +H 6.84082460 9.82577600 12.57339640 -0.11261817 0.03000647 0.11205426 +H 7.78072060 11.05207800 13.33673440 0.17990428 1.84341684 2.88626285 +H 11.58509200 9.26637140 12.48280020 0.87637290 -2.44212784 2.68214657 +H 8.91110620 9.35686680 7.85935160 -0.57463446 0.52111307 0.16939598 +H 10.07250000 8.95479300 6.71989880 0.34601197 0.05179007 -1.15617709 +H 11.71186660 10.34451760 7.97382220 2.33864221 -0.38238426 -0.06862169 +H 10.51269160 10.78203060 9.00037980 -0.35123060 0.64927452 2.22990466 +H 11.38597620 7.79794160 8.40975300 2.24248700 -0.45453754 -0.48759435 +H 10.35324000 8.28204160 9.65909300 -0.10041882 0.12890817 -0.13615774 +H 9.82922520 7.16000780 8.43386500 -0.59890769 -0.15132461 -0.38146054 +H 9.41198100 11.83260840 7.16891600 -0.02169209 -0.02251986 0.41644286 +H 10.62055600 11.43810440 6.20448980 0.21055562 -0.08606273 0.73754358 +N 10.40257780 11.56982120 7.21587300 -1.38605679 4.69114568 -4.47249118 +O 11.38777140 9.85750800 11.81745300 0.77947442 1.05378206 -3.05723762 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2,4-trimethylbenzene perturbation=3.0 energy=-202.81264911 stress="-0.0015727815880509945 -0.00030123418587834136 0.00014623176805751578 -0.00030123418587834136 -0.0018909339773584095 -0.0006530786596283855 0.00014623176805751578 -0.0006530786596283855 -0.002367425626337039" free_energy=-202.81264911 pbc="T T T" +C 9.37100260 11.98724280 7.99871460 2.73000210 0.77822198 -1.31606424 +C 10.56848340 11.04655960 7.62802640 1.10530619 5.56955384 -0.52042472 +C 8.09573300 11.53553760 7.45601640 0.88284469 1.46529112 0.81219468 +C 11.91065360 11.47855320 8.33079340 -2.89815496 -0.13370547 -2.26248047 +C 9.20870620 8.42161160 10.89672760 -0.60518181 -0.52506649 -0.09202828 +C 9.21272220 9.70454260 11.35371420 -1.10057325 2.79902025 0.06778314 +C 11.48063680 8.02997360 11.76036480 2.44893775 3.52863327 1.83737781 +C 10.37705440 7.65315380 11.13745020 -3.95363613 -0.41928958 -1.81490666 +C 10.34068800 10.20029760 11.99287280 3.19584563 -0.91328318 1.16249446 +C 11.54798120 9.41028540 12.24925280 -10.67552586 -4.48191499 -6.17080944 +C 7.91601920 7.93054540 10.20755340 5.91904605 1.02071370 -2.64312774 +C 7.97662340 10.67129200 11.16699080 2.88080854 -1.08105578 5.92020224 +C 12.64647860 7.12813620 11.91107700 -2.00844152 -0.20255721 2.18032337 +H 9.38253300 12.02141960 9.03338400 -0.30980929 0.01381510 2.64260166 +H 10.33534000 10.11178760 7.87367560 -1.12026359 -4.22154966 1.07584581 +H 10.67588340 11.14028660 6.54316240 0.18187894 -0.20727979 -0.29713283 +H 8.12942800 11.55724340 6.44348120 0.08565907 -0.04964883 -3.57018995 +H 7.87364840 10.59614560 7.76414920 -0.74647594 -3.27320134 1.07806015 +H 7.32796600 12.16504480 7.74930700 -1.94877459 1.47336436 0.77334483 +H 11.85507800 11.39922720 9.35147840 -0.19531756 -0.22309950 2.82578869 +H 12.17597300 12.44773800 8.03681620 0.19735346 1.91264044 -0.31136152 +H 12.65941540 10.88635540 7.95874200 2.18150356 -1.93841423 -0.78416456 +H 9.07276600 13.92417480 7.83737720 -4.50930906 3.66109164 1.84879390 +H 10.24768140 6.68131160 10.75738200 0.35673966 -1.77396304 -0.44923040 +H 10.41266280 11.21218160 12.37698720 -0.39088637 0.41394765 -0.05726661 +H 12.28189120 9.73849400 12.68970220 7.75802158 3.60791904 4.66907895 +H 8.05503420 6.93391180 9.99022000 0.05553820 -2.73870225 -0.51544365 +H 7.09936740 8.06745940 10.71840420 -4.62973953 0.93343143 3.12689034 +H 7.82860380 8.42007880 9.22305080 -0.11918718 0.16903839 0.06606573 +H 7.61053340 10.67693780 10.25759000 -1.97259277 -0.01379975 -4.76482393 +H 7.21514260 10.35819940 11.91690960 -0.03776050 -0.00677684 -0.48007053 +H 8.26077000 11.67441680 11.50314560 0.11111915 0.16872792 -0.24951486 +H 12.30105940 6.14704120 12.21892420 -0.06545128 -0.63002204 -0.04715497 +H 13.20631900 7.04855080 11.06579180 1.77328976 -0.28116930 -2.75106622 +H 13.25032220 7.47751260 12.70736260 1.05047428 0.46002415 0.98306550 +O 9.71801380 13.37919860 7.57769940 4.37271257 -4.86093503 -1.97264969 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2,4-trimethylbenzene perturbation=3.0 energy=-203.56959488 stress="-0.0017347086481715314 0.00019426159760375903 0.00019728677593745602 0.00019426159760375903 -0.002209374774319513 -0.00035237366010128213 0.00019728677593745602 -0.00035237366010128213 -0.0020188337340641843" free_energy=-203.56959488 pbc="T T T" +C 9.13945900 12.19125700 8.41338760 0.13939112 -1.15234854 -0.41736079 +C 10.36213920 11.59219720 7.69750780 -3.17814122 -1.45905643 0.76112373 +C 7.88020200 11.32103600 8.26012780 2.64731401 0.95490075 0.00510352 +C 11.55798560 12.30156320 7.89092700 3.77773859 3.02992777 0.86699316 +C 10.64931520 7.66952880 10.67123860 -0.91816698 4.92807557 1.90504602 +C 11.31196940 8.99653260 10.49963140 -6.57377930 -2.06013120 4.44579096 +C 9.06383220 8.68804360 12.24626800 -4.10796612 3.80722246 4.40658577 +C 9.51137280 7.67885920 11.60429440 3.86149111 -5.66218651 -4.64238334 +C 10.67747400 10.08928480 11.26398360 2.72749079 -1.86480077 -2.38590335 +C 9.61733820 9.92402860 12.09943700 1.65662143 0.25351344 -1.38653972 +C 11.11075220 6.52059920 9.93409840 0.43728906 -0.65471430 5.28870215 +C 12.39272100 9.11662960 9.67594800 3.93482010 1.51299692 -3.12054034 +C 7.87881020 8.59434500 13.25209980 3.28093160 0.01837467 -1.82178260 +H 9.38055220 12.24409580 9.46336440 0.24332503 0.07819044 1.03219050 +H 10.44893080 10.56718580 8.03985680 0.02296058 -0.63231249 0.27361957 +H 10.11183940 11.52255040 6.67166220 -0.40385769 -0.07688398 -1.62221748 +H 7.65397860 11.23425480 7.25502700 -0.50766429 -0.35590382 -2.50889855 +H 8.01394900 10.37181700 8.68030600 0.31558791 -1.72266665 0.80973361 +H 7.08332680 11.78005140 8.70684060 -2.38939528 1.32526365 1.50642159 +H 11.86788640 12.43913020 8.94592900 -0.28811343 -0.19055195 0.09521238 +H 11.55435040 13.34465180 7.50706320 -0.31523307 -0.24107326 -0.02827859 +H 12.44464100 11.87228020 7.43185300 0.27439091 -0.49236449 -0.37474519 +H 8.25806560 13.87976280 8.30667320 -3.19580190 1.83313088 1.78525946 +H 9.06275320 6.70368180 11.72222320 -0.38960608 -0.51624881 0.15254039 +H 11.19902020 11.01774780 11.09008400 -0.11605201 0.78427790 0.24359448 +H 9.31747000 10.79847740 12.55118260 -1.24386038 1.79067324 1.46816802 +H 10.58970680 5.66899660 10.26743400 -0.87633183 -1.53129111 0.27781721 +H 11.02167800 6.62588700 8.98070520 -0.58156072 0.64497069 -6.39220607 +H 12.13302840 6.34733380 10.16352900 1.50110021 -0.29333025 0.13587636 +H 13.24491100 8.50519480 9.94656840 0.52686452 -0.56828624 0.36773688 +H 12.22463260 8.84303540 8.62695500 -0.29257221 -0.16944468 -0.31172691 +H 12.80926360 10.13743520 9.60966600 -0.12100960 0.07060114 0.12459247 +H 7.31174020 7.78176720 13.03848620 -1.99817879 -2.75759281 -0.70441407 +H 8.23603760 8.48849680 14.22005460 0.98821429 -0.32875978 2.22136218 +H 7.28961660 9.42776620 13.25906420 -1.68807742 2.59717677 -0.29263612 +O 8.97057880 13.49110360 7.90216360 2.84983703 -0.89934821 -2.16383730 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2,4-trimethylbenzene perturbation=3.0 energy=-203.11029991 stress="-0.001103335042498206 0.0007564260233649267 0.0002762834847627306 0.0007564260233649267 -0.0031706915542578863 0.00081516739355981 0.0002762834847627306 0.00081516739355981 -0.0017146575816518119" free_energy=-203.11029991 pbc="T T T" +C 9.35503880 12.23987580 7.99905060 -2.42890751 0.99966373 0.51351714 +C 10.44631240 11.38259820 7.50105620 -1.34878742 0.32033827 -1.82870110 +C 7.87048200 11.82320400 7.65447200 2.77501796 2.68278026 -0.76539972 +C 11.81099720 11.63274660 7.96857200 -3.63403067 2.58300891 3.07132702 +C 10.40824980 9.55771300 11.73249480 -2.32583818 3.59808052 -3.36420849 +C 10.94674540 8.56138340 12.49495440 -0.00311972 -0.91526293 0.55554224 +C 9.27447180 7.96029160 10.22974100 -0.79359061 3.05794093 -0.99542220 +C 9.54280660 9.32913700 10.57255060 4.18473084 -7.35617701 5.72787395 +C 10.63725600 7.25210240 12.12295620 -0.89036285 0.19978467 -1.28089712 +C 9.80113440 6.97563500 10.98614580 2.07943621 0.26257343 2.76387429 +C 10.63383380 11.09923620 11.98311100 5.77003478 -7.90973551 6.16968751 +C 11.78885840 8.88404300 13.69757120 -0.16636042 -3.67901127 -1.68195010 +C 8.41895480 7.68623500 9.02275240 2.26797906 1.25320911 0.98021220 +H 9.35871020 12.29157200 9.05950760 0.30466277 -0.29845074 1.83723991 +H 10.09996800 10.42187800 7.69478140 -0.35402030 -2.44993710 0.59018695 +H 10.33330660 11.45473100 6.41781920 0.39889920 0.05776615 -0.65952958 +H 7.78676060 11.83498260 6.60349100 -0.25488976 -0.14208494 -1.70706609 +H 7.66330260 10.90958220 8.00951500 -0.89102449 -3.73700519 1.42850511 +H 7.15633280 12.52381660 8.02860300 -0.50036883 0.79989396 0.60509257 +H 11.81956560 11.51969660 9.04106960 0.28622209 -0.26236089 0.83995969 +H 12.02048740 12.63882300 7.79801240 0.79481415 2.04663970 -0.46649710 +H 12.46735240 11.05607340 7.55711360 4.19813795 -3.64974251 -2.56754733 +H 8.96606500 14.18156700 7.89195920 -1.58721322 1.18907262 0.95296076 +H 9.17974900 10.04013000 10.05899000 -2.64165830 5.44119606 -3.70952336 +H 11.03493920 6.43872640 12.70364320 0.15963852 -0.53215001 0.27194476 +H 9.62629340 5.96665360 10.78619480 -0.43482106 -1.79038187 -0.52813852 +H 10.20987600 11.66526940 11.39732240 -4.52413786 5.72810331 -6.28355980 +H 10.35603400 11.27551300 13.00019960 -0.47611947 0.52303948 1.00465170 +H 11.73916600 11.25779120 11.99347900 -0.39377028 0.21213955 -0.22721393 +H 12.64478940 9.35926380 13.38655560 2.39395779 1.49740988 -0.73731823 +H 11.31054840 9.46242820 14.37757280 -1.68055443 1.91422536 2.35970121 +H 12.12374520 7.93764220 14.15527080 -0.13585375 0.15092094 0.19471757 +H 7.65607880 8.38236680 8.90460900 -1.61107914 1.48973807 -0.19898636 +H 9.01890380 7.69579880 8.14651260 0.80432776 0.16840353 -1.22001430 +H 8.03319160 6.75388800 9.08106780 -1.58382701 -3.29295057 0.19815699 +O 9.57585820 13.55769880 7.56458740 2.24247620 -0.16067789 -1.84317825 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2,4-trimethylbenzene perturbation=3.0 energy=-203.14649246 stress="-0.0017201377202869744 0.00023097854830462898 0.0010882747865396888 0.00023097854830462898 -0.002339844129124868 5.130546091663455e-05 0.0010882747865396888 5.130546091663455e-05 -0.003307168111936539" free_energy=-203.14649246 pbc="T T T" +C 9.23985300 12.16992320 8.50150980 -0.25535962 -0.86840729 -1.91336361 +C 10.34901560 11.44961700 7.70751600 0.48115537 4.94074149 0.89751789 +C 7.82663040 11.65023940 8.26356780 6.02732725 -2.45835616 -2.88470841 +C 11.76849720 11.94225560 8.09293880 -3.12614340 -0.04672659 -1.36457231 +C 11.19348720 8.86021980 11.01447220 2.85125074 0.81296059 0.58309164 +C 10.69229260 8.95534140 12.23306360 -3.65340943 0.38127125 7.16737960 +C 9.07697060 8.12375120 10.14199920 -0.71670762 0.00742244 -0.65835679 +C 10.43463500 8.45858280 10.03497800 -4.14410904 -1.81365510 -3.78241859 +C 9.29332360 8.64381140 12.52753620 3.33650181 -0.46065307 -6.86685089 +C 8.51658540 8.22715880 11.40127280 1.89310993 0.79277944 1.79522765 +C 12.57453440 9.19743980 10.77676000 1.86594734 -1.06742446 -1.24128183 +C 11.48306120 9.40212700 13.51916020 0.47719043 -1.58148852 -4.20644285 +C 8.19689640 7.68389340 8.92977980 1.55287110 -2.68188319 4.42602433 +H 9.47630840 12.06005500 9.49744920 0.59066058 -0.50580476 3.00346981 +H 10.26363180 10.48708380 7.87127540 -0.40034213 -5.27647197 0.89155822 +H 10.16030840 11.63443140 6.68554640 -0.18530625 0.28671395 -1.65173409 +H 7.64831420 11.66661360 7.23695800 -0.56680688 0.27906836 -2.16819961 +H 7.81807280 10.64408380 8.51882260 -0.23128282 -2.27973426 0.83093086 +H 7.15989980 12.12401220 8.73828680 -5.25088297 3.87005983 3.87567926 +H 11.97167980 11.78323380 9.08056420 0.54814231 -0.47117496 3.00913908 +H 11.86348620 12.95702720 7.86546320 0.09018413 2.02008829 -0.24007125 +H 12.46238060 11.45817980 7.51983700 2.12443858 -1.61550133 -1.61986584 +H 8.68991200 14.00596260 8.59367400 -2.29800874 1.71408748 1.50583734 +H 10.77953680 8.36106300 9.04395920 1.01977382 0.01585255 -1.32662636 +H 8.90907300 8.70910260 13.43695320 -1.65302060 0.33901173 4.12523416 +H 7.52511720 8.00767080 11.61154940 -2.21618140 -0.53613598 0.04166247 +H 12.87581160 9.14255020 9.73038100 -0.17370603 -0.15330922 -0.42926228 +H 12.84555080 10.15539500 11.06460000 0.33614892 2.41309861 0.82140187 +H 13.29731940 8.57718900 11.29510420 0.20392783 -0.62096935 0.44914308 +H 12.35800640 8.79045040 13.59815840 0.86713445 -0.71591695 0.28378817 +H 11.85011440 10.36002400 13.36386160 0.78075480 2.33566219 -0.23711590 +H 10.96299780 9.37304480 14.39083760 -1.94290271 -0.24812809 2.55674501 +H 8.47798480 8.10813700 8.06914900 1.10658239 1.70643559 -3.52915448 +H 8.27276160 6.56884760 8.86576440 0.14403989 0.45006643 -0.28664766 +H 7.19084060 7.84215780 9.15708740 -1.94125601 0.65056553 0.29047943 +O 9.34150900 13.51209760 8.17754200 2.45828398 0.38585551 -2.14763714 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2,4-trimethylbenzene perturbation=3.0 energy=-203.02650589 stress="-0.001795786620930326 -0.00014360013559873314 0.00011209744772728119 -0.00014360013559873314 -0.0022626051915486797 -0.00016187420077974965 0.00011209744772728119 -0.00016187420077974965 -0.0015307271671305617" free_energy=-203.02650589 pbc="T T T" +C 9.33593340 11.93538960 8.59019900 0.71626043 -3.17094458 0.93867918 +C 10.53495240 11.08514200 7.99414540 -2.67629827 1.27075594 -0.38339353 +C 7.99452420 11.30105000 8.28020840 1.59242180 0.40455332 -1.55814742 +C 11.85429200 11.51803760 8.49338220 -0.25389378 0.62744961 -6.55964991 +C 10.67459620 9.44439280 11.77165460 -3.22872141 2.52553174 2.77428022 +C 9.22732440 9.36378220 11.79489720 2.32456158 1.68912415 1.90859320 +C 10.68471380 7.96463100 9.89209620 -3.46275216 -2.31075235 -2.97538931 +C 11.27822760 8.74451460 10.84474820 3.52568484 -2.03860650 -2.96134141 +C 8.59398600 8.58394020 10.87009640 0.32681179 -0.30902064 -0.25101275 +C 9.20183340 7.84187660 9.87059360 7.75782544 5.27176706 6.23628314 +C 11.44172420 10.35791740 12.72249260 1.14224876 -8.07111910 0.14886283 +C 8.51983960 10.19605280 12.88527920 2.72216305 -2.60316617 -0.64261079 +C 11.45221140 7.19609560 8.74345140 -5.76679763 -2.61509313 2.82623936 +H 9.45233860 11.82628500 9.68829580 0.12101945 0.33387108 0.28190612 +H 10.31565180 10.06111580 8.20169500 -0.14913544 -1.07006800 0.49164732 +H 10.36507880 11.17136780 6.90837760 0.56591379 0.15189805 -0.20353239 +H 7.81138880 11.26860340 7.22079240 0.00350351 0.03181822 -1.02090149 +H 7.87242740 10.32642700 8.62646460 0.20217740 -2.03985666 0.87225225 +H 7.20810020 11.82856400 8.67861300 -2.09562171 1.72885133 1.24354247 +H 11.96096320 11.40701820 9.43782420 0.70769244 -0.74194660 6.70124090 +H 12.00899920 12.53414140 8.19021040 0.26105003 1.03414734 0.02558192 +H 12.60408140 10.95103560 7.96662300 0.79694883 -0.46541255 -0.17076469 +H 8.73544700 13.71408100 8.50808940 -2.74245626 2.03301397 1.28085130 +H 12.36639000 8.75168580 10.70910440 0.20582499 0.33652079 0.41943016 +H 7.56416880 8.57895460 10.95501700 -2.53408590 -0.16875768 -0.00766487 +H 8.70606840 7.33835040 9.26094060 -4.15819252 -4.55570482 -5.59182314 +H 12.48648260 10.20937060 12.53613660 0.96817407 0.15929043 -0.26805271 +H 11.20123840 11.27060560 12.66817880 -2.00625494 7.30103670 -0.45095380 +H 11.29961020 9.97869360 13.73382520 -0.21056241 0.11698657 0.52393161 +H 8.80244180 9.88782600 13.88946680 0.26683773 -0.25418309 0.34792568 +H 8.71418800 11.20560040 12.81833920 0.66490406 2.58839095 -0.34790058 +H 7.52815640 10.05849500 12.79904940 -3.93839059 -0.46075561 -0.25210913 +H 12.25610140 7.66837780 8.46054280 4.68710931 2.56819123 -1.65930969 +H 11.66555920 6.16750580 9.11590500 0.31220558 0.40295639 -0.10532243 +H 10.75290560 7.01379880 7.89026220 0.41448136 0.38595583 0.34087933 +O 9.43492400 13.23390820 8.17201000 2.93734280 -0.08672321 -1.95224693 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2,4-trimethylbenzene perturbation=3.0 energy=-204.3074968 stress="-0.0007464481721140342 0.00023958009686119122 0.00030360431158776776 0.00023958009686119122 -0.0025220079843521833 0.0003690377280032771 0.00030360431158776776 0.0003690377280032771 -0.0015901582116008368" free_energy=-204.3074968 pbc="T T T" +C 9.26229380 12.19377420 7.95398700 -0.00271860 -0.69216282 -1.21055667 +C 10.42180300 11.31843820 7.38768200 1.66636118 7.92994985 0.88459963 +C 7.91218280 11.67847920 7.44574120 1.92075061 1.91111605 -0.53972485 +C 11.77386860 11.71714940 8.11774740 -2.54812986 0.95624156 -4.92532913 +C 10.01613380 9.63606060 11.73522720 0.69432907 -0.02385420 1.75634825 +C 10.53227700 8.76525500 12.66162360 1.42794510 -3.30413465 1.93189429 +C 9.87235560 7.87204240 10.09330900 -0.11874109 0.75850315 -0.44124548 +C 9.69372920 9.20063880 10.49577360 0.00622897 -1.85708824 -1.16210828 +C 10.71783540 7.38143640 12.27774260 0.27677519 2.62943749 2.74673770 +C 10.39876720 6.99496740 11.05288940 -1.05294155 0.37453716 -2.87971950 +C 9.86194160 11.00203860 12.15142940 -0.06739323 3.36567088 0.07240707 +C 10.94918620 9.10640740 14.11967780 -2.47998471 0.80945718 -2.90371555 +C 9.54976940 7.47422520 8.65308900 -0.16299039 -0.66537475 3.21735570 +H 9.29157920 12.14301560 9.03958960 -0.02091155 -0.04493499 0.66951235 +H 10.22866740 10.39132520 7.51739280 -1.41316744 -6.64881727 0.92254070 +H 10.47934080 11.55484040 6.33438080 0.15974014 0.01730654 -0.66140929 +H 7.86910920 11.68368300 6.37399620 0.05565312 0.07890902 -0.91931999 +H 7.75537860 10.73175560 7.77886680 -0.50523460 -3.24170783 1.05977816 +H 7.13584540 12.26759800 7.82172000 -1.59656547 1.24635313 0.65409059 +H 11.75519660 11.49385540 9.07398740 -0.11737525 -1.16137632 4.98304225 +H 11.98022700 12.75070040 7.94899220 -0.00683746 1.11815838 0.06014347 +H 12.51919560 11.21052100 7.61839480 2.14768665 -1.46302748 -0.94319748 +H 8.78314360 14.08920080 7.90921480 -0.94266562 0.72340502 0.50704379 +H 9.29481960 9.89844940 9.82499100 -0.66955082 1.08981293 -1.22078991 +H 11.10904300 6.66820640 12.99302060 0.13941645 -0.11285521 0.28292951 +H 10.52421580 6.01221960 10.74882600 0.34261272 -2.22129079 -0.51861604 +H 9.42682080 11.65335660 11.37598040 0.00540478 -0.12381756 -0.23431474 +H 9.20885780 11.18230960 13.00327540 -0.36997016 -0.36584693 0.50020511 +H 10.79061440 11.55403680 12.45239740 -0.11132892 -0.60550782 -0.21861155 +H 11.66123620 9.85758340 14.11013100 1.88689807 1.75788553 -0.01199992 +H 10.10635360 9.54948900 14.61915900 -0.77837250 0.24953144 0.58619230 +H 11.29490080 8.31118480 14.67156100 0.80909357 -2.23415220 1.13752529 +H 8.75901020 8.03054100 8.28639780 -1.87197291 1.45003903 -0.83427207 +H 10.35293160 7.60428680 8.02833500 2.34818650 0.33176550 -1.69042176 +H 9.24718740 6.45546680 8.61965140 -0.24449010 -1.30050698 -0.10979101 +O 9.47201020 13.55295980 7.53879040 1.19426010 -0.73162382 -0.54720294 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2,4-trimethylbenzene perturbation=3.0 energy=-201.50056957 stress="-0.0012790319203239745 -0.0008100565150875531 0.00015256797960136605 -0.0008100565150875531 -0.0030714909742864728 0.00017308210368313472 0.00015256797960136605 0.00017308210368313472 -0.0019822229701580724" free_energy=-201.50056957 pbc="T T T" +C 9.37226820 11.83971100 8.43764080 -0.60708781 -3.92090384 1.34257590 +C 10.51012300 10.88992880 7.96268240 1.48261781 9.09638881 -4.20924453 +C 7.99500860 11.19876400 8.11778460 2.42967286 1.66665222 0.59976392 +C 11.94176320 11.47967760 8.27660100 -6.86205644 4.37148345 2.10936228 +C 9.86667800 9.80241040 11.70568840 3.27330668 1.14187554 0.55927356 +C 8.86318420 8.99857240 11.25647220 -2.27701171 -2.08921663 -0.68545848 +C 11.43940640 8.22594800 10.64503940 4.81243989 3.70766290 1.78192058 +C 11.23691060 9.46495480 11.43603520 -7.82949363 -6.60293362 -3.80853041 +C 9.15538760 7.81709620 10.49823340 1.91146651 1.79323340 1.09059791 +C 10.47621240 7.40039960 10.17555880 -3.83934264 8.46183775 5.41370399 +C 9.61982180 11.06668200 12.49508740 -2.29847637 -2.04433853 -2.01067888 +C 7.37086880 9.33503480 11.61876600 3.20494457 -1.21727009 -7.01306439 +C 13.00868260 7.99216600 10.39354200 -7.15135178 -8.42686110 1.43648745 +H 9.46021340 11.84937260 9.52789640 0.03558938 0.11692772 0.73581324 +H 10.41447580 10.00527720 8.27268100 -0.94463440 -7.23889527 2.74964999 +H 10.42484640 10.92205880 6.83347660 -0.00852921 -0.40122237 0.65732228 +H 7.89642940 11.12703140 7.09896480 -0.30927589 -0.15525632 -2.92658221 +H 7.91670040 10.25868880 8.51017680 -0.15056763 -2.79742103 1.31106988 +H 7.21784380 11.78074480 8.48495980 -1.75002727 1.38208022 0.89910947 +H 12.00596820 11.53849820 9.33715520 0.37085726 -0.02889524 1.35656729 +H 12.03162560 12.52854240 7.92739340 -0.10407274 -0.39871975 -0.15585184 +H 12.62989520 10.94077400 7.92597700 5.74989119 -4.47944761 -2.94330246 +H 8.78396480 13.63371920 8.20767440 -1.14723025 0.85469358 0.47254864 +H 11.93584280 10.02794220 11.74842640 5.42015210 3.93207543 2.13913334 +H 8.38615120 7.22650360 10.16385340 -2.20827548 -1.42389731 -0.74846628 +H 10.66410980 6.64171100 9.69353820 1.84693483 -7.92417916 -5.09252159 +H 10.47086900 11.56703060 12.70305460 3.01541434 1.76530460 0.73830232 +H 8.93891940 11.69807220 11.94609520 -0.36419588 0.65060073 -0.44175247 +H 9.10117580 10.82895080 13.37399800 -0.80915835 -0.35211119 1.81143193 +H 7.20264140 9.39022240 12.55655040 -1.15875291 0.38971267 6.79109015 +H 7.12529720 10.23640360 11.11772220 -0.34798068 1.50082680 -0.34829723 +H 6.74279120 8.61900920 11.13064620 -0.61568616 -0.89458267 -0.11413804 +H 13.50660160 8.74128700 10.17059340 4.56924954 7.38681073 -2.19768874 +H 13.39589440 7.48468520 11.26096620 0.43791468 -0.11561427 0.77209956 +H 13.03768040 7.20271120 9.61421660 0.41297029 0.38924280 -0.11023695 +O 9.49055260 13.07480820 7.92918960 1.80978529 1.90435665 -1.96200918 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=3.0 energy=-131.67536135 stress="-0.0014200830423202243 0.0005003858872935566 0.0006272064184148654 0.0005003858872935566 -0.0017380613871456638 -0.0004134170611410285 0.0006272064184148654 -0.0004134170611410285 -0.00162547755733673" free_energy=-131.67536135 pbc="T T T" +C 9.04376780 8.84343000 11.95100700 -3.34382106 2.12308403 0.68055137 +C 10.10367860 8.03154920 11.38767240 2.13880548 2.17796429 1.21054430 +C 7.59737840 8.40159920 11.52526340 3.18262463 -0.40092983 0.56308702 +C 11.50385520 8.49279300 11.84167140 -1.82508843 -0.75038962 -2.61994537 +C 10.87620340 10.76274360 8.65760320 -0.31396067 -2.05389195 -1.40970468 +C 10.68360840 10.87537920 7.13272840 -1.59000413 0.80372261 3.76719815 +H 9.04444460 8.80993500 13.03074360 0.28082271 -0.17969407 0.95594132 +H 9.93838020 7.04935120 11.63390780 -0.41956558 -2.76155448 0.78825136 +H 10.03677960 8.10683520 10.36933540 -0.07214883 0.10243262 -3.17502050 +H 7.53053480 8.51084540 10.49759020 -0.20905914 0.05567354 -2.49295518 +H 7.42297020 7.39348700 11.80061880 -0.22399503 -1.40073568 0.31430522 +H 6.86475420 8.98579440 11.94067520 -1.90037787 1.72547399 1.40151112 +H 11.59337560 8.42184500 12.84002600 0.34964095 -0.28520988 3.92820967 +H 11.68364580 9.48407360 11.56170340 0.19899087 1.86149330 -0.54963178 +H 12.24203780 7.89296240 11.39629600 1.29020071 -1.06336946 -0.74746799 +H 8.59120960 10.76219800 11.94988120 -7.15028719 5.26757850 4.10680877 +H 11.56958300 9.93156700 8.85325800 0.29492111 -0.23486134 0.17383887 +H 9.93755280 10.50021620 9.13704920 -0.46142379 -0.05414445 0.16025771 +H 10.29659740 10.01517120 6.75897400 -1.17885464 -3.15529633 -1.15681239 +H 11.56619960 11.04550040 6.68754820 3.89269995 0.81512819 -1.86699813 +H 12.17746120 12.12594200 8.95620100 1.50598887 0.35796034 -0.37921952 +H 9.90367060 12.58549400 7.42692480 0.32127461 1.43424238 1.10171619 +O 9.19747940 10.27737760 11.60895540 7.68605024 -6.48469732 -4.37225049 +O 11.28461420 11.94503160 9.20296860 -0.72896595 1.77126804 1.35186302 +O 9.76144000 11.85374000 6.85200000 -1.72446781 0.32875258 -1.73407806 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=3.0 energy=-131.72028167 stress="-0.0008030386808150833 0.00019727232060232045 0.0005117145009834362 0.00019727232060232045 -0.0018772487757923975 7.719200142756197e-05 0.0005117145009834362 7.719200142756197e-05 -0.0018158891611758066" free_energy=-131.72028167 pbc="T T T" +C 9.24360320 9.17072420 11.57568900 -0.78038099 -1.75392229 0.28630587 +C 10.28673500 8.09542800 11.18251540 1.17065022 2.63625192 2.63126285 +C 7.77790940 8.79269960 11.19852380 6.75089197 -5.63359579 -2.57892962 +C 11.74017440 8.34527200 11.71782440 -6.14640599 6.47251028 1.16768258 +C 9.83419060 11.87713620 7.88803180 1.33000132 -3.41548309 -0.08899777 +C 11.14672940 11.09068860 8.09245580 -2.42838132 0.47305084 1.86832349 +H 9.26225520 9.28001540 12.65437680 0.12830529 0.01372340 0.79419730 +H 9.97091460 7.19513820 11.54754060 -1.07167916 -2.80833128 1.11825755 +H 10.30021780 8.02964720 10.17369780 0.07616061 -0.21960133 -3.73454420 +H 7.77399320 8.55748540 10.12205580 -0.21163327 0.22594740 -0.16729703 +H 7.54451680 7.86031400 11.66050880 -0.43718293 -0.91029203 0.67891940 +H 7.16091860 9.46106700 11.41725660 -5.42838482 5.98210557 1.95687141 +H 11.67795260 8.47272180 12.78595980 0.09168638 -0.14844693 0.85756656 +H 12.06517060 9.33778060 11.35061160 0.21893054 -0.32095823 -0.09523939 +H 12.35240320 7.66862600 11.48476500 5.02333088 -5.62829418 -2.01922609 +H 9.09160880 10.59696200 10.30590500 -2.22696708 0.89683409 -3.48499560 +H 9.66681880 11.96731260 6.86735060 -0.30499819 0.45962581 -2.51165177 +H 9.88263940 12.79669240 8.32012560 0.30497047 2.92549296 1.41946446 +H 11.83743920 11.48717740 7.47187600 2.62083503 1.40311079 -2.39480046 +H 11.01330960 10.06395480 7.81501320 -0.35375875 -1.23955231 -0.31412030 +H 8.48657520 10.43623340 7.96733340 0.01869711 -0.43629400 -0.48968982 +H 11.05926360 10.90806240 10.02532500 -1.24736658 -0.69863030 1.33421001 +O 9.56421600 10.40073440 11.05954380 2.78518548 1.20512919 2.57707717 +O 8.75083220 11.21364340 8.46377160 -1.54486593 -0.11186890 1.57046319 +O 11.66862020 11.23252140 9.37812360 1.66235973 0.63148840 -0.38110978 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=3.0 energy=-130.89896179 stress="-0.0004367417305406733 0.0006781928758000761 0.00015575592401004783 0.0006781928758000761 -0.002396528347843933 -0.001161832051369302 0.00015575592401004783 -0.001161832051369302 -0.0027223800443562183" free_energy=-130.89896179 pbc="T T T" +C 9.05701740 8.91645560 12.05111100 -0.14460784 0.79650720 -4.33948766 +C 10.25167720 8.13461780 11.40525140 -3.27780235 -0.98114130 -0.94302267 +C 7.63851400 8.44929280 11.62806120 3.11999463 1.23784699 -0.64342012 +C 11.58016640 8.54340600 11.84775640 -1.69844611 -1.46261269 -0.18075980 +C 10.82218480 12.11003040 7.45530060 1.27013217 4.76431931 5.45693267 +C 10.51303460 11.72690140 8.93343480 0.45150745 -1.89436487 -2.55698882 +H 9.14511240 8.83159840 13.04546840 0.34417629 -0.17919108 4.16236993 +H 10.02498200 7.05779480 11.58880820 0.33406834 0.17386739 0.10617817 +H 10.10252760 8.22233900 10.30487660 0.24767242 0.12915465 0.14933449 +H 7.56193380 8.52177100 10.57348720 -0.23104885 0.30183781 -1.47206863 +H 7.53362940 7.46078260 11.84714880 -0.52060768 -3.19207798 0.90300285 +H 6.90608740 9.01838780 12.08310940 -1.65648428 1.36644466 1.09820243 +H 11.69592040 8.37199080 12.84592000 0.38605790 -0.48911658 3.22682408 +H 11.73040920 9.51447760 11.68112720 0.64988443 4.29170604 -0.72199067 +H 12.30336180 8.01666320 11.36829620 2.47006089 -1.77066623 -1.64788274 +H 9.14073960 10.45166760 10.87481580 -0.38709583 0.57064105 -5.01988438 +H 11.66817160 12.86283040 7.46780880 -0.15709528 -0.35028428 0.02681298 +H 10.01350100 12.65641500 7.12646240 -2.33971942 1.42894667 -1.00395703 +H 10.33029520 12.55579380 9.52046860 -0.94321224 1.94242219 1.39835945 +H 11.39632360 11.25108840 9.34165320 0.61319852 -0.56267935 0.40265775 +H 11.85864640 10.70954940 6.79167080 1.11041977 -0.60972043 0.10109515 +H 9.49493340 10.26648040 8.32687620 1.80454971 -9.88969302 -10.68118531 +O 9.20116720 10.33023200 11.76368840 0.35131012 -0.81154130 5.31101220 +O 10.99723180 11.09622260 6.70451740 0.04477918 -5.07125172 -4.38054212 +O 9.40296120 10.81859140 8.91687100 -1.84169193 10.26064687 11.24840781 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=3.0 energy=-131.13786499 stress="-0.0016489252219152092 0.0003178022281624346 0.0006661867213285454 0.0003178022281624346 -0.0023647799067921587 0.0005900215292918097 0.0006661867213285454 0.0005900215292918097 -0.0010752287217496764" free_energy=-131.13786499 pbc="T T T" +C 9.06414800 8.92601540 11.93518060 -0.21596529 -1.43307718 -0.40853138 +C 10.22190200 8.02562220 11.37983640 -2.32045757 1.58853546 -1.36399600 +C 7.66035420 8.39325440 11.47006960 1.99477522 5.63603668 -0.96681194 +C 11.58437740 8.44195560 11.73080940 -1.27833988 -0.37441613 1.15031942 +C 10.41857020 11.82560580 8.89342740 -0.04939424 -4.21423708 3.73768161 +C 10.85291440 10.53458760 8.28397220 -1.21984496 -0.53630759 -0.84013160 +H 9.09322200 8.80198380 13.01185480 0.08641954 0.18072666 0.90922062 +H 9.99202400 7.04648300 11.68287460 -0.31026679 -1.72738898 0.77603301 +H 10.04448660 7.98871040 10.28471600 0.31975389 0.12873208 -0.01388086 +H 7.61719280 8.53479560 10.40085380 -0.10077772 -0.15300174 -0.78624250 +H 7.47189140 7.46164020 11.72052760 -0.82454790 -4.80147046 1.37414728 +H 6.90511660 9.06668080 11.87994700 -0.35232488 0.02028676 0.25250101 +H 11.69831880 8.47100580 12.78743140 0.25803625 -0.06438722 1.38816135 +H 11.74061440 9.39792460 11.40063520 0.67856769 2.76694421 -1.04533478 +H 12.29176740 7.80795860 11.33653300 1.92837669 -1.62540361 -1.03382514 +H 8.67936660 10.76029960 11.87149100 -11.58324055 9.11323330 5.58069917 +H 10.87317320 11.85289640 9.90572960 0.16637959 0.23646449 0.13613316 +H 9.38580300 11.71243660 9.09691980 -1.67472687 0.13878719 0.18096322 +H 10.63792960 9.64984400 8.84422300 -0.47673199 -0.54071106 1.00219228 +H 11.88161120 10.50967000 8.14193740 2.72650326 0.20289150 -0.24929703 +H 11.52952820 13.08244060 8.11287120 2.70759538 0.76800064 -0.21163514 +H 10.22894260 11.11384240 6.60383280 -0.15105225 3.80140134 -2.21931067 +O 9.26970980 10.29011800 11.58923240 11.72009077 -9.27508292 -5.79602864 +O 10.63140700 12.86656240 8.14511440 -1.68469863 3.79866803 -3.01642623 +O 10.24267500 10.30843760 7.01679680 -0.34412876 -3.63522435 1.46339980 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=3.0 energy=-131.64593712 stress="-0.0011045920574701224 -0.00023073052945649377 -0.0006382380611005356 -0.00023073052945649377 -0.0009229897570603722 0.00048160168484715415 -0.0006382380611005356 0.00048160168484715415 -0.0020490363031016963" free_energy=-131.64593712 pbc="T T T" +C 9.14855960 9.02810620 11.88958200 -1.16833233 0.61239659 -1.55689503 +C 10.30466000 8.24546000 11.30671020 -5.95215479 -1.90950313 -2.83636532 +C 7.72704280 8.64145840 11.39389680 1.76858719 2.36466822 1.65293332 +C 11.54013880 8.49156940 11.83994100 5.07073226 -1.01597674 1.60081309 +C 10.14233200 12.01421400 8.45360240 -0.94472005 -1.67984950 -2.13509890 +C 11.20421900 11.02083120 8.63106900 0.56170991 -1.78168893 -2.33028367 +H 9.13964020 8.93706760 12.92463180 0.14378215 -0.44890688 2.57894444 +H 9.97421740 7.18976800 11.41683140 0.26196987 -0.04207225 0.06121033 +H 10.22225380 8.40189080 10.20800020 0.35062869 0.09533330 0.13821542 +H 7.68873880 8.74358780 10.37688280 -0.13104296 0.30884158 -3.05367386 +H 7.52066320 7.67726480 11.63794740 -0.75463608 -3.20192635 0.87069385 +H 6.96146980 9.28621940 11.82315900 -0.14071320 0.26050562 0.30198346 +H 11.63774440 8.29456260 12.89499020 -0.16303454 -0.24605807 0.94398730 +H 11.85810260 9.46932980 11.72620060 0.65568786 2.51881239 -0.33014803 +H 12.35678100 7.89407440 11.38367240 -0.23044016 -0.04147924 -0.05117816 +H 8.74652920 10.96385480 11.99096800 -0.91722711 0.57813584 0.58688249 +H 10.42616840 12.93957840 8.81078460 0.65905708 2.44538267 0.96241030 +H 9.26359120 11.66231700 8.96126080 -0.80913645 -0.09969835 0.36790570 +H 11.42407920 10.86369100 9.62628760 0.32170548 -0.46876386 2.60278412 +H 12.15422900 11.31918120 8.16976440 0.19805601 0.28568555 -0.34142693 +H 10.45816660 12.49070100 6.57205120 2.43701805 1.48317513 -1.57539790 +H 10.46517880 9.84903360 7.34873720 -5.76782917 2.24890592 -11.12720417 +O 9.40275900 10.40140180 11.59947680 1.23235955 0.22503538 -0.93937248 +O 9.77907160 12.08126880 7.03637260 -2.55216897 -1.31128394 1.99655271 +O 10.83996480 9.70045460 8.07119000 5.87014172 -1.17967094 11.61172791 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=3.0 energy=-131.44036589 stress="-0.0009908988181385901 0.00039059618763349766 0.0004986262123841871 0.00039059618763349766 -0.0017188166549484082 -1.2648730319058717e-05 0.0004986262123841871 -1.2648730319058717e-05 -0.002193504901004732" free_energy=-131.44036589 pbc="T T T" +C 8.99241820 8.84648320 11.97413160 -1.18602725 -1.45796629 -1.31280461 +C 10.10807100 7.94359880 11.38021460 0.28797497 1.16518209 4.21932049 +C 7.55415760 8.37133260 11.54033740 5.31203590 -0.74793246 -3.30017942 +C 11.51656860 8.42042960 11.76267240 -2.75292734 -1.03882137 -0.10787886 +C 10.87674380 10.93877980 7.27227900 3.06722099 0.07316797 -4.54170069 +C 10.32964760 10.94891460 8.51944700 -3.88841545 -0.16049447 5.22338171 +H 9.02905200 8.71026240 13.01581420 0.22574255 -0.01177125 2.12977786 +H 9.96414540 6.92294620 11.71855120 -0.26010995 -0.44307298 0.30370832 +H 10.00554260 7.93777400 10.39340560 -0.43604521 -0.02762570 -4.72958086 +H 7.54430360 8.44022960 10.43371260 -0.30159668 0.19208589 0.17247907 +H 7.43150460 7.36504160 11.74877060 -0.36020207 -2.35798450 0.74236296 +H 6.84538420 8.91272660 11.94412580 -3.84253004 2.98758752 2.16139772 +H 11.63196960 8.44230120 12.79372080 0.26432708 -0.05243069 2.36239507 +H 11.66583280 9.37011500 11.42367260 0.45673208 2.97867676 -1.10036447 +H 12.23560120 7.81230240 11.35875400 2.02364971 -1.79829277 -1.12414740 +H 8.57435760 10.70902120 11.98754420 -4.53723935 3.74151997 2.66833974 +H 10.47886020 10.17536960 6.64982060 -0.67125573 -1.29079007 -0.71928965 +H 11.96255240 10.75796600 7.28635700 0.16286506 -0.04203907 0.19950278 +H 10.45364980 10.03946460 9.10382800 0.15670057 -0.73844814 -0.20810091 +H 9.20097760 11.08536380 8.52891760 0.38866536 -0.22385431 -0.48578353 +H 9.91179880 12.33047940 6.37021260 -4.89434908 0.88252497 -1.18395535 +H 10.94253020 12.69485220 8.88436600 0.48101275 3.11443220 -1.88876302 +O 9.18809900 10.19110820 11.63133020 5.08438263 -3.17282220 -3.09018052 +O 10.76985300 12.17652420 6.57543620 4.68208263 0.07080622 0.91418153 +O 10.82862600 11.92893980 9.37087400 0.53730586 -1.64163733 2.69588203 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=3.0 energy=-131.73621194 stress="-0.0015350784414591802 0.0005921605069522682 0.0007812750502968768 0.0005921605069522682 -0.001511352624026506 -1.6001987338448624e-05 0.0007812750502968768 -1.6001987338448624e-05 -0.001106241463637765" free_energy=-131.73621194 pbc="T T T" +C 9.04642060 9.13379560 11.76849600 1.81212402 1.04447138 2.20812149 +C 10.18317020 8.42421280 11.16295680 1.84704294 -0.99997634 -1.67938081 +C 7.69005180 8.75094760 11.39881640 5.05908805 -4.37667953 -3.98170670 +C 11.63189900 8.76717760 11.60216140 -1.53670905 -0.52111657 0.01413559 +C 9.98923080 11.85348700 8.21894580 4.56009427 -3.65529474 0.33298162 +C 9.81932420 10.41636560 7.62373860 0.48629478 1.18865826 6.25443652 +H 9.22965220 9.05814900 12.86282420 -0.45764485 -0.34968464 0.23815066 +H 10.07558240 7.37486740 11.30858480 -0.36006905 -1.35534241 0.33699859 +H 10.17369080 8.50735460 10.06273700 -0.27461733 0.25013462 -0.13856308 +H 7.62837920 8.78932320 10.32413680 -0.32051779 0.20246898 -0.88615150 +H 7.58418820 7.72427120 11.63874360 -0.47428226 -1.41909289 0.45772687 +H 7.01558120 9.26212640 11.80081660 -5.87235392 4.51470074 3.56779460 +H 11.73895340 8.63432080 12.65340040 0.12031990 -0.16355189 1.31636286 +H 11.85390060 9.77049900 11.39407260 0.38199268 1.79913309 -0.38461942 +H 12.39467960 8.16783220 11.13576380 0.21209828 -0.62661925 -0.54546286 +H 8.73132180 11.05063120 11.89884400 -2.18574140 1.98625255 1.55832357 +H 9.11717180 12.28795580 8.34015520 -4.61333568 2.42407398 0.76497539 +H 10.61034280 12.39642440 7.52857840 0.54472516 0.63858603 -0.24594927 +H 9.49988500 10.43809660 6.69960860 -1.90003374 0.18974535 -5.15478825 +H 9.09775040 9.88358280 8.27854540 -0.46747455 0.07439535 -0.14285690 +H 10.25505280 11.38209380 10.12192320 -3.87936589 -2.91405152 4.55583938 +H 11.55515220 10.04481380 8.42234660 -0.31766785 0.24448508 0.13895109 +O 9.32392900 10.48667200 11.48471520 1.96936011 0.00586521 -2.01905076 +O 10.74382040 11.75978840 9.49176840 3.38461762 3.19487031 -5.98690471 +O 11.00233380 9.74064520 7.67667040 2.28205553 -1.37643115 -0.57936398 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=3.0 energy=-131.96783661 stress="-0.0007524745052128027 -0.00020259448664150677 -0.00010756400871331452 -0.00020259448664150677 -0.0012578866548393964 6.268489297381714e-05 -0.00010756400871331452 6.268489297381714e-05 -0.0023834697750696326" free_energy=-131.96783661 pbc="T T T" +C 9.03462420 9.02429660 11.61800300 -1.30676567 0.49951895 2.14541567 +C 10.12463480 8.30489340 10.91399760 0.79409285 4.69216456 0.40986374 +C 7.68081140 8.59297560 11.21874700 0.13306802 0.46134182 0.13811936 +C 11.46102220 8.74683440 11.40177320 0.32714406 -0.04493257 -0.60625524 +C 10.32176420 12.05519660 8.35475620 -2.11826294 -3.13435174 -0.54325634 +C 10.40782460 10.69390780 7.62793720 1.71648641 -0.48389227 6.06771582 +H 9.10483640 8.87784720 12.72170640 0.30738638 -0.28013571 -0.10997394 +H 9.98655060 7.32656920 10.99813960 -0.60155878 -4.53297343 0.39401163 +H 10.04667740 8.59449500 9.90655440 -0.17894219 0.14506048 -1.98259029 +H 7.49618420 8.73216600 10.20758860 -0.13072349 0.48693005 -2.49749622 +H 7.50844540 7.59332460 11.37816740 -0.17996468 -2.95966481 0.58172896 +H 6.87042220 9.06137320 11.70157940 -1.00500584 1.13565678 1.12439684 +H 11.63146060 8.50483720 12.39841880 0.13807244 -0.67955276 2.32961499 +H 11.68350980 9.78682380 11.34629440 -0.28761305 1.29904017 -0.32309910 +H 12.25493820 8.28617400 10.87705460 1.06138267 -0.83035304 -0.95252382 +H 8.46175260 10.93378460 11.90345120 -1.25269113 0.43220424 0.96244208 +H 9.32327360 12.39860460 8.30444000 -1.78295424 0.65986641 -0.33952365 +H 10.91609340 12.71603560 7.89489020 2.46319771 2.76432108 -2.10683292 +H 10.26338000 10.76655480 6.64636620 -0.25536808 0.18435432 -4.38556434 +H 9.65124820 10.01777620 8.08497240 0.00080315 0.04559510 -0.25248210 +H 10.15339860 11.46637460 10.24295520 0.10889789 0.16134897 -0.49032100 +H 11.98249040 10.40980740 8.74613620 1.76156147 2.62307601 7.10007076 +O 9.10830940 10.43907240 11.43177460 2.25541584 0.26094183 -1.71213705 +O 10.74313580 11.99154280 9.63487760 0.95908025 -0.42419175 3.32758883 +O 11.74345780 10.14391740 7.95541160 -2.92673906 -2.48137268 -8.27891268 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=3.0 energy=-131.44305796 stress="-0.0006547262120678175 -9.996974610703295e-05 0.0004147597408256976 -9.996974610703295e-05 -0.0015236299783110655 0.0007995130957287279 0.0004147597408256976 0.0007995130957287279 -0.0023383599169792607" free_energy=-131.44305796 pbc="T T T" +C 9.07277120 9.09652060 11.95017760 1.91222412 0.17783284 -1.01255631 +C 10.19385120 8.25384500 11.22885420 1.18217927 0.30646629 11.85836753 +C 7.70886720 8.68049920 11.51217360 2.15388313 1.44736962 -0.13230979 +C 11.63816040 8.61367300 11.75652620 -3.15221000 -1.13474454 0.11715011 +C 9.63201080 11.44204500 8.28118180 0.65662131 -1.19384605 0.34990015 +C 10.37709660 10.34861560 7.47813940 -1.45666528 1.36376845 0.97578886 +H 9.17878460 9.01564420 13.02982080 0.13240573 -0.24955523 0.53214489 +H 10.00157280 7.25156340 11.57193660 -0.20135842 -0.95640636 -0.10281306 +H 10.10713780 8.31755420 10.32237260 -0.87616768 0.78670721 -10.19831899 +H 7.62757300 8.78050300 10.48618200 -0.14349257 0.05473382 -2.59078286 +H 7.49376180 7.72857740 11.78405220 -0.63655712 -3.28343216 0.94159735 +H 7.00274440 9.30195520 11.90661080 -2.29220583 1.87906148 1.42293499 +H 11.70611720 8.57596200 12.82358380 -0.12934085 -0.28754740 1.01949985 +H 11.85312320 9.57420700 11.49533200 0.80269801 3.01102077 -0.93802627 +H 12.33903960 7.97470180 11.34256940 1.65065406 -1.50213110 -0.93594329 +H 8.74075500 11.02333280 11.97327960 -3.05967094 2.62151807 1.73117591 +H 8.64603500 11.09051120 8.55124680 -0.76136317 -0.33497402 0.22056724 +H 9.49932560 12.29127980 7.64254460 0.12408075 1.07635641 -0.32299237 +H 9.83972320 10.13060640 6.58834880 -0.72645411 -0.20094959 -1.26236605 +H 10.37458740 9.46669040 8.06056720 0.08286343 -1.62168894 1.07042326 +H 10.15388020 11.30457400 10.11368700 -2.93583962 -6.19284026 8.17551077 +H 11.99336640 11.19219380 7.91127280 0.67589525 0.67769777 1.17307687 +O 9.38083360 10.49393940 11.61625080 2.58613979 -2.95861268 -1.60280777 +O 10.37225520 11.78800480 9.45737800 3.02206899 6.54137038 -8.84631128 +O 11.63974140 10.75210180 7.14882720 1.38961174 -0.02717479 -1.64290976 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=3.0 energy=-130.64760666 stress="-0.00207515236262771 0.0008577839123091016 0.00048656059505521406 0.0008577839123091016 -0.0013411895992634373 0.00026744419088205434 0.00048656059505521406 0.00026744419088205434 -0.0018563926669426035" free_energy=-130.64760666 pbc="T T T" +C 9.08055460 9.01338840 11.94825200 -1.50124263 2.60268702 -9.75384446 +C 10.15298640 8.23785000 11.22870080 0.51344998 0.33694122 0.95218953 +C 7.70003820 8.67426220 11.23861900 2.01893762 0.33819974 5.97101186 +C 11.53049780 8.56424540 11.67561280 0.89686312 -0.92066929 0.42535677 +C 11.09317860 11.63083740 8.80411460 -0.21506132 -2.42180630 -0.99105378 +C 10.98448560 10.31435460 8.00854480 1.51672016 1.29772027 0.61944698 +H 9.10744080 8.85956540 12.88634040 -0.09124773 -1.09176344 7.19876995 +H 9.99779860 7.19678460 11.39133660 -0.45715866 -1.29531050 0.37840766 +H 10.11795200 8.34274680 10.18061060 -0.51834875 0.50733742 -1.64617516 +H 7.66349640 8.83282800 10.26993300 0.20150222 0.95221362 -4.89965179 +H 7.50638360 7.68917880 11.49449680 -0.58539364 -2.54181986 0.16181620 +H 6.96100780 9.21033220 11.77772020 -1.21069403 0.96655989 0.36972490 +H 11.67112400 8.44757660 12.73077320 -0.07204017 -0.24483259 1.19370377 +H 11.81365880 9.55302460 11.49642340 0.28318688 2.07461698 -0.55279232 +H 12.32525760 7.96213580 11.24007500 0.07370577 -0.47585770 -0.44149531 +H 8.68186620 10.90551580 11.89272380 -14.47631633 9.95784391 5.79976414 +H 12.08719140 11.88539200 8.93923760 2.66529135 0.58312170 0.26172681 +H 10.67936080 11.47008420 9.74725740 -0.94765718 -0.35672616 2.01207425 +H 11.54361500 9.54454800 8.51262640 0.42189728 -0.66835928 0.49507306 +H 11.47926600 10.46452260 7.05065500 0.33339003 0.10840595 -0.83395236 +H 10.78903780 12.90978840 7.38375420 -0.02748542 -0.03550793 0.07793674 +H 9.16951880 10.66957500 7.74264300 -1.57043850 2.07931835 -0.36981911 +O 9.29466240 10.47023080 11.64934020 14.94015678 -11.13103116 -5.19992427 +O 10.37358700 12.62829140 8.22054880 -1.54256524 2.11668351 -1.31922766 +O 9.69216220 9.91081080 7.86621520 -0.64945158 -2.73796537 0.09093360 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=3.0 energy=-156.4364067 stress="-0.0010245872762644174 0.00029722711829499696 6.653320777254473e-05 0.00029722711829499696 -0.002320562522091697 -0.00010937189303917224 6.653320777254473e-05 -0.00010937189303917224 -0.0015991246325393893" free_energy=-156.4364067 pbc="T T T" +C 10.42059860 8.42334300 8.18788640 0.75366620 0.35639571 0.26294246 +C 11.65974840 7.85180380 7.42743680 -1.89944670 2.21037354 -0.62600183 +C 9.07715360 7.87618520 7.65082020 2.47536612 8.28435833 0.06082016 +C 12.97354640 8.23109920 8.02032940 -1.60239787 -3.01783545 -0.68170749 +C 9.79369960 11.27296780 13.01477460 -1.77934412 -0.53757981 -1.41640931 +C 10.53295060 11.35841100 11.75058600 -3.08898777 -1.26220839 -0.90217189 +C 7.77415640 11.39322020 11.92717500 0.65720399 -2.57394019 -1.96230997 +C 8.47904140 11.44469180 10.56968220 0.04988909 0.01210690 0.43259619 +H 10.52643580 8.11140200 9.23073440 -0.01925703 -0.19826220 0.48550389 +H 11.48693660 6.81373360 7.32796700 0.08516607 -1.64693234 0.05347732 +H 11.55430300 8.24856440 6.39632060 0.16275409 0.00590344 0.03167193 +H 8.98333040 8.23956780 6.66609600 -0.22276696 0.26633772 -1.72978895 +H 9.00905700 6.94651580 7.70712740 -0.52546818 -8.42071425 0.48115742 +H 8.32075640 8.35844500 8.19347180 -1.48863549 0.62523771 1.06762887 +H 13.04522060 7.79758920 8.96052880 0.15774739 -0.79606070 2.40609531 +H 13.10970880 9.21371820 8.09730540 0.53716530 4.31011912 0.17532483 +H 13.73474500 7.77328500 7.48188240 1.84889536 -0.68392052 -1.36891441 +H 10.33068780 10.21559000 8.99630660 -1.56240340 2.46633171 6.97218217 +H 10.27911540 11.72916740 13.77425300 1.89907916 1.70678037 2.68266643 +H 9.63468980 10.26280320 13.29846480 -0.21320054 -1.63878992 0.30783427 +H 7.52385320 10.31637580 12.09099480 0.12516899 0.01961435 0.26377303 +H 6.86896100 11.87581240 11.82826160 -2.28370812 1.55568911 0.12716002 +H 10.75446200 12.32271780 11.51830660 0.66032656 3.43066721 -0.77623868 +H 11.40138580 10.83740040 11.76721620 2.90784787 -1.99989114 0.08161072 +H 7.96023200 10.94609820 9.74989680 -0.42431383 -0.18115741 -0.01187961 +H 8.64745740 12.47323520 10.28171520 -0.01621258 0.95862405 -0.23328162 +O 10.50341920 9.89410980 8.20538340 1.33686642 -3.79620799 -7.69083642 +O 9.73395900 10.80590920 10.66037460 1.05372619 -0.54193589 0.37738617 +O 8.52938280 11.91816040 12.93411260 0.41527378 1.08689695 1.12970902 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=3.0 energy=-157.05209928 stress="-0.0008725286724643236 0.00022614450572814153 0.00019045256686346976 0.00022614450572814153 -0.0013236895685951582 -0.00017740178973406728 0.00019045256686346976 -0.00017740178973406728 -0.0016461616314704872" free_energy=-157.05209928 pbc="T T T" +C 10.18137240 8.41596920 8.23979120 1.28843513 1.44487004 -2.42609582 +C 11.38177180 7.90016240 7.35953460 0.01918201 -1.97388611 7.16858182 +C 8.87273940 7.84034180 7.79321540 0.97944785 -0.23982191 2.81461339 +C 12.71037720 8.41197680 7.84693520 -1.57806678 0.41452764 1.21579465 +C 9.82789340 12.14342160 10.78818780 1.71075640 1.39356745 1.53705560 +C 10.59490620 11.94397780 12.13887720 -5.80564400 3.78668586 0.02452559 +C 8.23972600 10.59891140 11.42885940 0.36065313 1.70188677 0.58481113 +C 8.92140220 10.40328380 12.72274140 0.25816639 -0.60488980 0.92398343 +H 10.40412640 8.21531580 9.24919240 0.22462241 -0.64038219 1.76440472 +H 11.37130060 6.79509940 7.50244860 -0.05702306 0.21345106 -0.36175915 +H 11.21181980 8.12245120 6.43625920 -1.07463009 1.41013653 -6.03815732 +H 8.68305900 8.02831640 6.81162040 -0.63042612 0.56656090 -3.07099601 +H 8.87977420 6.79586080 8.00833120 -0.01832235 -1.32554982 -0.09460422 +H 8.10589000 8.23293500 8.41955480 -1.10163864 0.62105267 0.49173711 +H 12.94733020 8.19384160 8.88044840 -0.25018240 -0.35013728 0.69004311 +H 12.77364960 9.46257340 7.76971940 -0.08587527 1.66087693 -0.17343997 +H 13.49218860 8.04171760 7.30985120 2.42834265 -1.32605659 -1.87553432 +H 9.74938520 10.23570180 8.80307180 -2.20598180 1.68179506 3.41979711 +H 10.56517200 12.41693440 10.03759860 0.18515548 -0.26540091 -0.65878720 +H 9.17415260 13.02098540 10.89167420 -0.39482709 0.11640469 0.13231919 +H 7.45805340 11.33900360 11.51448280 -0.70937678 0.68755295 0.21555493 +H 7.82928180 9.73762340 11.07253400 -1.40414181 -2.83027250 -0.96164671 +H 11.28815940 11.26664720 12.06449340 4.15582669 -4.24259414 -0.42123736 +H 10.99429580 12.88269980 12.49071420 0.29981652 0.55155720 0.15406275 +H 8.22221920 10.16701500 13.52690280 -0.34665965 -0.17638765 0.13821824 +H 9.65051580 9.58483440 12.66253180 0.15348979 -0.48198295 -0.15025151 +O 10.19747240 9.87422840 8.10288000 2.09833843 -2.19345644 -3.56109132 +O 9.58688080 11.56035520 13.13591840 1.15869601 1.09914308 0.08023945 +O 9.13855240 11.00667100 10.44020600 0.34186694 -0.69925053 -1.56214130 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=3.0 energy=-156.66437669 stress="-0.0004769740489774597 0.00030377923612252974 0.0006748624002889957 0.00030377923612252974 -0.0017846794622257418 8.78622232857887e-06 0.0006748624002889957 8.78622232857887e-06 -0.0019474274805246243" free_energy=-156.66437669 pbc="T T T" +C 10.08403780 8.77534520 8.34221080 -1.04580058 -3.34352771 -0.68046649 +C 11.19962820 8.30619560 7.35228620 0.34761779 5.36916349 2.53013645 +C 8.64618640 8.31176740 7.84375660 4.21929648 0.64755580 -0.15074857 +C 12.59282340 8.70804620 7.92906420 -1.47894973 -4.16950096 -0.47538730 +C 10.17806440 12.21415900 11.61399220 -4.74008812 1.85599624 4.07670325 +C 8.68682280 11.96989960 11.30482880 2.87896882 -1.70930663 2.54682787 +C 10.47091580 9.97011560 12.17430600 0.22206797 1.00799472 0.65215749 +C 9.07401420 9.68176720 11.85742660 -2.49885494 0.43079417 -0.66830884 +H 10.25690800 8.16966660 9.26030380 0.15046208 0.20037016 0.33550112 +H 11.12705200 7.33617120 7.12945180 -0.32107975 -4.13385574 -0.66721310 +H 11.03585180 8.87661400 6.46390580 -0.13413989 0.52452127 -1.17611066 +H 8.53568640 8.71656560 6.90106320 -0.64628939 1.38265424 -2.29066331 +H 8.63698100 7.29386460 7.67621340 -0.04058332 -2.70566362 -0.00460459 +H 7.91593760 8.59643960 8.47719560 -2.65845900 1.07924818 2.29978613 +H 12.77272920 8.11141740 8.83424380 0.05426820 0.10799584 0.23841967 +H 12.67991740 9.69133840 8.13329740 0.14382497 3.53723260 0.69765199 +H 13.33789080 8.40009040 7.23351040 1.01610540 -0.16341945 -0.79769967 +H 9.52058200 10.31015020 9.22551360 -3.58837030 1.32300139 3.88019135 +H 10.26846080 13.19665400 12.07307240 0.12610068 0.63935516 -0.10463382 +H 10.71938700 12.15051380 10.81599860 3.47556763 -0.35695499 -5.40763949 +H 11.06999820 9.81090300 11.30657200 0.89331830 -0.16756246 -1.09461857 +H 10.82017620 9.30155100 12.95903280 0.23020624 0.08215169 0.47797491 +H 8.08916640 12.10103900 12.16662520 -0.79423917 0.59155509 1.59357729 +H 8.37171580 12.56156040 10.57764920 -1.57012757 2.91693664 -3.55869504 +H 8.90270700 8.69342040 11.40601220 0.19734490 0.03620027 -0.15568060 +H 8.39940520 9.73464800 12.73611740 0.24762184 0.08536655 0.11453454 +O 10.11607660 10.11942820 8.58442940 3.94724693 0.37082696 -3.72714088 +O 8.52057320 10.66774820 10.87814420 0.26494381 -2.91091727 -0.50919811 +O 10.59947860 11.36113100 12.58776180 1.10201974 -2.52821164 2.02534696 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=3.0 energy=-156.28796992 stress="-0.0005497809970290138 -0.00029543126759873394 -0.000268760518915194 -0.00029543126759873394 -0.002274384542061594 0.00017479447419483906 -0.000268760518915194 0.00017479447419483906 -0.0016055959914803423" free_energy=-156.28796992 pbc="T T T" +C 10.31890320 8.61845600 8.22688040 -1.06695218 -1.10032837 -3.41472185 +C 11.42113900 7.90382280 7.39037980 1.00730552 6.16570607 2.29193224 +C 8.88944220 8.16502120 7.70623660 2.02443120 0.89674589 7.96919423 +C 12.82395740 8.34452640 7.87085040 -1.79469350 -2.64172594 -0.12820214 +C 10.59068160 10.91362680 11.26366720 -2.40240264 -1.84644867 1.21063669 +C 10.28881780 10.60292880 12.76016340 -3.83364706 1.01282572 -3.31636365 +C 8.35401820 11.73996440 10.89847000 4.93984873 2.41101427 4.11499525 +C 8.09665440 11.48124340 12.33026840 -1.67330087 0.50779281 0.73391834 +H 10.46876900 8.39980120 9.24444540 -0.01697195 -0.59107880 1.91855511 +H 11.28499180 6.94567140 7.43322520 -0.64468553 -5.98560367 0.35865526 +H 11.31137940 8.22463800 6.40853200 -0.40800781 0.64348718 -2.25553265 +H 8.74449180 8.33475960 6.77858240 -0.87885552 1.35909603 -6.67934680 +H 8.80383600 7.16846200 7.96325280 -0.44855203 -2.67042667 0.26309597 +H 8.16020480 8.68353140 8.36254720 -0.03416656 0.05106122 -0.43766651 +H 12.95984180 8.02264060 8.87509360 0.22875647 -0.32312862 1.36318477 +H 12.96837120 9.35302840 7.82567940 0.25163633 3.03838525 -0.25698908 +H 13.55910660 7.84802260 7.30133460 1.26241309 -0.65132758 -0.94220245 +H 9.96781100 10.45666400 8.66156560 -0.83040207 0.73715233 1.13618652 +H 11.23918500 10.15036580 10.87290900 0.33215971 -0.51649018 -0.61412261 +H 11.02627340 11.84841320 11.16830960 0.97175805 2.30990440 -0.29952261 +H 8.77645780 12.75887400 10.82792080 -0.31644608 0.48536381 -0.20179823 +H 7.57444200 11.63301640 10.34385020 -5.18458697 -0.67784808 -3.71927931 +H 9.86739740 9.60801060 12.81198500 -0.04266084 -0.83558606 0.15558570 +H 11.11208080 10.70900040 13.35563540 2.14155942 0.62570172 1.95615394 +H 7.41110860 12.19824160 12.78624420 -0.39174290 0.43759942 -0.16078378 +H 7.64092520 10.53605400 12.48267080 -0.98519346 -1.70599068 -0.24946158 +O 10.43628540 9.97581880 7.99046940 1.30543700 1.08243848 -1.13692666 +O 9.18507360 11.52248100 13.15466380 3.54840883 0.09559403 1.40867376 +O 9.32478600 10.87265280 10.48626040 2.93955362 -2.31388530 -1.06784788 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=3.0 energy=-156.15299158 stress="-0.0014459669676388277 -0.0007043999677366907 0.00033582155863149646 -0.0007043999677366907 -0.0023248129523573686 1.4498632484351879e-05 0.00033582155863149646 1.4498632484351879e-05 -0.0013079217501960941" free_energy=-156.15299158 pbc="T T T" +C 10.18912620 8.53578820 7.93730580 4.26779281 -0.62906923 1.93088437 +C 11.38064020 7.81986920 7.23018320 0.59803206 3.32227084 2.57683356 +C 8.94552500 8.09491240 7.50333560 -3.03570501 -0.41103993 -3.37289681 +C 12.75977320 8.31224020 7.75149700 -2.17166544 -2.83735887 0.30210602 +C 8.83093660 11.07350360 10.74347300 6.04136536 5.36252598 7.29368670 +C 10.11722640 10.32183140 11.22888880 -2.82239481 2.04232432 2.74748269 +C 8.73119360 12.16143800 12.89961580 1.79849128 -2.76571210 -0.75431395 +C 9.93992020 11.33772620 13.36581640 -1.61950278 1.91997189 -0.24722847 +H 10.32236500 8.33336600 9.02870420 -0.12056265 -0.29489221 0.02852763 +H 11.26148620 6.81098460 7.32452200 -0.23370644 -3.08001692 0.32698101 +H 11.30139800 8.09571280 6.24549720 -0.24048963 0.54831612 -2.96560935 +H 8.75072920 8.25369560 6.40786160 0.41062195 0.05380370 0.40088402 +H 8.75438080 7.08432960 7.64942460 -0.07867137 -2.39127639 0.42826856 +H 8.12882300 8.55847020 7.96326540 -1.54317966 1.20530767 1.13754964 +H 12.86870000 8.05043920 8.78205920 0.12146330 -0.24477780 1.13366013 +H 12.88696960 9.31243780 7.66479960 0.20077052 3.44862159 -0.40431733 +H 13.53211060 7.82957500 7.23350620 1.40424809 -0.88743508 -0.98987966 +H 9.62114820 10.38507380 7.99476740 -1.75853369 1.00664288 0.49119631 +H 8.32438440 10.58128280 10.13437260 -4.94366475 -4.52689305 -5.30676632 +H 9.20006140 12.02196920 10.32948420 -0.08055249 0.21198868 -0.52311388 +H 9.04438220 13.06885240 12.53085960 1.03708231 2.69730009 -1.05690104 +H 8.06443220 12.30853440 13.65685740 -2.02489516 0.48233612 2.45602968 +H 9.77739920 9.39848640 11.62300860 -0.28168345 -1.57754338 0.54266841 +H 10.77001180 10.18636720 10.46299140 2.37603672 -0.26556024 -2.26314545 +H 10.49480260 11.89169920 14.07672980 0.88572920 0.85300666 1.04416355 +H 9.60704920 10.47059040 13.82860840 -1.03099460 -2.22754708 1.23316442 +O 10.37975280 9.89073260 7.76223800 2.15298763 1.20571864 -1.03749985 +O 10.76785200 11.04811300 12.33547780 1.69720765 -0.78393391 -3.29087552 +O 8.03020960 11.45566160 11.91995700 -1.00562692 -1.43707900 -1.86153908 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=3.0 energy=-157.56302317 stress="-0.0003357895209651533 0.00015331523803995331 -1.9859564536719022e-05 0.00015331523803995331 -0.0011526834220548377 0.00017849352954433026 -1.9859564536719022e-05 0.00017849352954433026 -0.0015225192955206056" free_energy=-157.56302317 pbc="T T T" +C 10.21726540 8.77500780 8.38207480 1.06268709 -0.35506260 -1.12841262 +C 11.33877180 8.10059540 7.53358200 -0.10473390 0.85540471 3.72473810 +C 8.81767720 8.33969520 8.07186880 2.06151850 -1.93683967 -1.70813316 +C 12.73721940 8.41015800 8.02723240 -0.44740200 1.03049914 -1.60394347 +C 10.75953280 11.47454420 11.48464580 -4.36522340 0.96268891 1.95810969 +C 10.33080700 10.26515760 12.23520860 -1.46724006 -1.60795719 -0.54791126 +C 8.48174460 11.80996240 10.94397340 -1.47563333 0.25923165 -0.86079614 +C 8.07895700 10.60851320 11.66816060 -1.27825814 -2.80818708 1.08534721 +H 10.44329960 8.56884920 9.38989880 0.31298171 -0.65800797 1.98160892 +H 11.18018580 7.08222600 7.59350740 -0.38484662 -2.69345273 -0.00290902 +H 11.21679800 8.38721300 6.57681460 -0.45948206 1.16006036 -3.69837268 +H 8.64003880 8.53869840 7.02902940 -0.38202362 0.28210380 -0.78886563 +H 8.75574320 7.25305140 8.18302500 -0.24779196 -0.25729797 0.20613019 +H 8.12152720 8.81019020 8.65165800 -2.08042822 1.37454192 1.74894408 +H 12.92700800 8.05231120 8.98071200 0.23032328 -0.92128853 2.31238713 +H 12.91081120 9.48271960 8.05209160 0.02461682 0.47531618 -0.05617254 +H 13.49772480 7.98320720 7.39098500 0.41211447 -0.30255527 -0.55366302 +H 10.10959420 10.66057840 8.87991260 -1.06773307 1.61845526 2.42261720 +H 11.67084740 11.38520940 11.05877140 3.14192660 -0.26426628 -1.60610148 +H 10.69566860 12.31952260 12.19327460 0.41449634 0.26308139 -0.00716863 +H 8.35174080 12.63899980 11.59205800 0.03247958 1.48623133 1.02579480 +H 7.77605620 11.97555780 10.10212480 0.40323858 -0.05229824 -0.06232203 +H 10.40597180 9.35235420 11.60493680 0.01304329 0.15132218 -0.19127373 +H 10.91250980 10.06968220 13.07984260 1.29489984 -0.14991263 1.66089916 +H 7.06850740 10.62641520 12.15908320 0.46324102 0.46665121 -0.52510934 +H 8.05327340 9.69534340 11.00495080 0.06288235 0.50879364 -0.00274483 +O 10.40136000 10.13124600 8.18008980 1.07846193 0.36301070 -2.85078836 +O 8.95843080 10.29748000 12.75341500 1.17058682 0.74824280 -0.43860447 +O 9.77520940 11.73240680 10.46540920 1.58129817 0.00149099 -1.49328409 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=3.0 energy=-155.9703157 stress="-0.0012194928166062028 0.0003545604664461723 0.0008589883550496508 0.0003545604664461723 -0.0015568285279025837 -0.00011620358678498075 0.0008589883550496508 -0.00011620358678498075 -0.002215326053271043" free_energy=-155.9703157 pbc="T T T" +C 10.24929960 8.55491100 8.02776500 0.86608523 1.82338754 -0.89374794 +C 11.45076760 7.92647980 7.27761920 -0.77941965 1.50407479 1.15817290 +C 8.86523320 8.18466240 7.57173680 6.52369033 -3.37419287 -4.17468173 +C 12.80712940 8.25054180 7.90888940 -0.56459245 2.41226496 -6.49984008 +C 8.71752440 10.35781820 11.09483560 -0.49103201 0.33101110 -0.05097770 +C 10.11963960 10.12856320 11.59748420 -2.28107601 -0.24588450 1.53137988 +C 8.59480200 12.30267140 12.40056360 1.17125962 -2.62408906 -0.08339365 +C 9.99707020 12.06148520 12.91220340 -2.29783452 -3.22595601 -3.49217611 +H 10.38484760 8.29653520 9.04184100 0.05361214 -0.49314162 1.83918061 +H 11.28934760 6.88952700 7.27792460 -0.27920147 -1.96736963 0.06373630 +H 11.36289980 8.23065740 6.25530000 0.25029734 0.45527765 -1.04142501 +H 8.80799780 8.39064520 6.52159720 -0.28759604 0.34025127 -0.98724528 +H 8.77717560 7.13164800 7.65828840 -0.38697499 -1.45745338 0.24978978 +H 8.18760580 8.62402820 8.04080120 -6.10706457 3.97173391 4.31088336 +H 12.89841620 7.94123500 8.82290120 0.50555321 -1.85326405 5.61250014 +H 12.97396980 9.34109640 7.82265580 -0.02747787 -0.17861257 0.35065157 +H 13.58611100 7.80643500 7.26870020 0.10014902 -0.15136010 0.20279848 +H 9.77826940 10.41892220 8.35291140 -7.98097576 4.59861786 4.86686693 +H 8.17358620 9.43876140 10.89599780 -0.09057700 -0.51724378 -0.02941509 +H 8.73228380 10.94135440 10.16108880 0.14828962 0.18667968 -0.30993156 +H 8.62949120 12.91955140 11.57612880 0.14571214 1.66390158 -2.43212445 +H 7.99924660 12.75146880 13.09809980 -1.75320857 1.27937011 2.28102242 +H 10.06940500 9.44715080 12.45814800 -0.03346435 -0.27464094 0.41760743 +H 10.68034260 9.68385180 10.87305840 1.82325120 -1.47504261 -2.34817616 +H 10.47503760 12.90495520 13.07850000 2.58493565 4.31771272 0.68212545 +H 9.94143500 11.50703760 13.76917480 -0.06949414 -1.76514463 2.77144146 +O 10.42038120 10.03682760 7.96182560 8.11352432 -5.64318689 -5.08288165 +O 10.74098600 11.30114040 11.91978480 1.04497207 2.23717017 0.76024642 +O 7.93189560 11.07149660 12.04673800 0.09865750 0.12512930 0.32761325 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=3.0 energy=-156.22369045 stress="-0.001016953167863876 0.0002702630249240496 0.00031537590390483874 0.0002702630249240496 -0.0022457242624121057 0.0006242308288711737 0.00031537590390483874 0.0006242308288711737 -0.0016954311433178043" free_energy=-156.22369045 pbc="T T T" +C 10.19363180 8.73727200 8.16069160 -0.44652442 -2.88207365 -1.42391597 +C 11.32543760 8.01309940 7.37589480 0.83349307 2.49976810 2.90660158 +C 8.81305960 8.11168160 7.72540160 3.05509691 -1.39825688 5.93730190 +C 12.73113120 8.51012040 7.87218880 -2.11966331 -7.71009871 0.38500688 +C 8.29654900 10.67008320 11.19968600 1.80383108 -0.52725848 2.14439447 +C 8.27498960 11.36177340 12.55499220 1.23407164 -1.71003591 -0.02399080 +C 10.62876140 10.82017600 11.11714400 -1.62848166 7.98685405 -0.21496925 +C 10.56508000 11.58201300 12.48115080 0.82824727 1.03970569 -4.17629090 +H 10.34959500 8.49051220 9.19972660 0.05096809 -0.06863882 1.06769107 +H 11.22000080 6.97482400 7.47345720 -0.12017786 -1.80661424 0.32394166 +H 11.20160740 8.25798540 6.38534420 -0.27897536 0.64185892 -2.80553166 +H 8.66267220 8.20941380 6.78111160 -0.98448935 0.63833014 -6.37659566 +H 8.74226400 7.05400360 8.04356340 0.21131375 0.07000410 -0.24042996 +H 8.08626480 8.59721760 8.27854400 -1.96853216 1.27707458 1.12132263 +H 12.85291380 8.17108360 8.89930500 0.06237362 0.14355416 0.53657146 +H 12.84000120 9.45090960 7.79297180 0.77959253 7.09320503 -0.62184791 +H 13.47533020 7.96380040 7.32360240 0.80535582 -0.18012163 -0.56565719 +H 9.79626560 10.50221880 8.59801240 -2.49197362 2.49748151 3.65868242 +H 7.43152700 10.85988540 10.70380220 -2.82167886 0.81948032 -1.85668236 +H 8.33205040 9.59469600 11.35959900 0.18906551 -0.73532606 0.09753730 +H 10.76912740 9.88436420 11.23619080 0.87533665 -7.05516403 0.90295926 +H 11.37163240 11.25663580 10.47427860 0.75348839 0.18666874 -0.37423381 +H 8.11901480 12.38602220 12.43072160 -0.26409166 2.28945530 -0.30328700 +H 7.49851820 10.97969780 13.20198660 -0.29927691 -0.40972046 0.39587850 +H 11.43543400 11.39698940 12.97543800 2.89578722 -0.62609228 1.76431068 +H 10.54118820 12.67306840 12.29635840 -0.08525092 0.23865723 -0.30391119 +O 10.24524960 10.08947060 7.93742740 2.58953774 -0.81363470 -3.92684658 +O 9.55665340 11.16854200 13.22002880 -3.87185721 -1.29533150 2.41140867 +O 9.38562460 11.10041820 10.42012260 0.41341398 -0.20373052 -0.43941824 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=3.0 energy=-156.14275716 stress="-0.0007405836813469 0.0003273126964854536 0.00029285094658647515 0.0003273126964854536 -0.0019126916909259649 0.0003473913692000367 0.00029285094658647515 0.0003473913692000367 -0.0021085126172376615" free_energy=-156.14275716 pbc="T T T" +C 10.46711700 8.62881700 7.85482260 -0.36461937 -3.46676731 -0.28037642 +C 11.58383500 7.77371200 7.18555260 -0.51617470 0.95191962 0.18237453 +C 9.05165200 8.04654400 7.46003820 3.52185215 -1.24443567 8.09472348 +C 12.98945340 8.16255980 7.58981880 -4.03469644 2.46078550 2.67124966 +C 10.27911940 11.71449880 12.79854860 1.21182297 -1.68021087 -1.35100548 +C 8.95674300 11.87717320 13.40641480 -0.39446620 1.23847964 -3.24855009 +C 9.37759420 10.69930680 10.88069880 -3.01691860 -3.72821934 2.10915986 +C 7.97456760 10.86153980 11.52330240 2.34970000 3.37403977 -4.05631447 +H 10.61743720 8.45819960 8.92220540 -0.13352588 0.12549463 0.75496617 +H 11.40565580 6.72099380 7.36925920 -0.23649993 -0.50562284 0.31401399 +H 11.43963280 7.90655260 6.12655140 0.05860453 0.09272220 -1.00542003 +H 8.90020700 8.09500700 6.53911880 -1.38620949 0.39288825 -8.28503876 +H 8.94029960 7.02079820 7.86121020 0.23189358 0.02337184 -0.34940559 +H 8.35845680 8.58373280 8.01489100 -1.81846301 1.41661051 0.94451627 +H 13.11348960 8.00944820 8.65466720 0.17657466 -0.15385366 0.63196466 +H 13.13372920 9.21107080 7.42002260 0.18311435 0.94899471 -0.20051023 +H 13.66988960 7.66458100 7.10669240 4.04507557 -3.03478326 -2.86402269 +H 9.99667420 10.44460880 7.98371900 -2.32474753 2.04361693 1.77470986 +H 11.06349780 11.53312180 13.51543120 0.44653817 -0.40329392 0.62035990 +H 10.63030720 12.54906840 12.21347040 -0.17195579 0.97863505 -0.41059972 +H 9.61247960 11.45514640 10.28082820 0.79181621 3.75516999 -2.99332439 +H 9.39114680 9.75778060 10.34886060 0.00523255 -0.56417733 -0.67111325 +H 8.71679420 11.08765100 14.01928800 -0.81141273 -2.18742274 1.70158221 +H 8.94826880 12.79627160 13.91661340 -0.40136715 1.46976425 0.97799456 +H 7.26845920 11.07374020 10.74152220 -0.79135867 -0.08429350 -0.71306157 +H 7.70203700 10.07727460 12.04555460 -1.34233727 -4.59685701 2.71029450 +O 10.60439460 9.94442240 7.52003460 2.63266101 -0.06071421 -2.38415191 +O 7.98572780 11.99273220 12.29424000 0.06998809 2.00576851 2.50812950 +O 10.30061760 10.55124320 11.86661880 2.01987894 0.43239025 2.81685546 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=3.0 energy=-156.64378919 stress="-0.0011250279504765072 -0.0002778658508808519 0.0005110906309387586 -0.0002778658508808519 -0.0027730645250469005 0.00031366657924958785 0.0005110906309387586 0.00031366657924958785 -0.0015268750450112673" free_energy=-156.64378919 pbc="T T T" +C 10.24402100 8.68704920 8.08734680 -3.21803288 0.43464707 0.39926199 +C 11.34597620 8.05534040 7.36338140 -0.98674271 -0.68571406 -0.09727294 +C 8.77314560 8.27646540 7.69883460 1.94325502 2.06215932 0.05638322 +C 12.68572340 8.40489140 7.86854860 -1.25220066 -0.58625113 -0.96765756 +C 8.26052260 11.50486000 12.48739700 0.72326221 -6.28169195 -1.37771275 +C 8.39038880 10.88198600 11.06018140 -2.63638943 2.84936418 1.35666742 +C 10.58771740 11.22721920 12.65231720 -1.18168993 1.18390447 1.37494539 +C 10.69808940 10.70752580 11.28315740 -4.38996032 0.11845589 1.29677261 +H 10.31367920 8.48502360 9.11411520 0.34386557 -0.91097751 2.21652991 +H 11.13666460 7.01272700 7.39858000 0.06897331 -1.53095256 0.16549632 +H 11.16346860 8.29193740 6.34644160 0.32642377 0.55110638 -1.64465544 +H 8.61206620 8.50177340 6.67137180 -0.24315811 0.25008602 -1.21686737 +H 8.66351480 7.28294340 7.86158200 -0.54944713 -3.59087971 0.38735471 +H 8.02140100 8.78263720 8.28635780 -0.16946577 0.55054351 0.44936487 +H 12.82876460 8.12684680 8.85161780 0.35885832 -0.63713537 2.46949719 +H 12.81832060 9.40966880 7.73621560 0.49426238 3.07114647 0.00555810 +H 13.38392440 7.95150200 7.26424120 2.09238010 -1.35592922 -1.35880030 +H 9.98044480 10.55255820 8.65612260 -1.44167547 1.44918730 2.83336247 +H 7.39265200 11.12504540 12.94848360 -1.67288369 -0.23827296 0.55749005 +H 8.29399000 12.48258500 12.47935240 0.25657664 5.56468835 -0.11383970 +H 10.70690920 12.32802020 12.69249640 0.04062564 0.05218524 -0.23125627 +H 11.33399240 10.82891600 13.30772060 0.66736884 -0.59323400 0.59234754 +H 8.21307260 9.86388360 11.08470120 -0.34038339 -2.79093117 0.38192446 +H 7.57778260 11.31087980 10.45473800 0.02401025 0.13907505 -0.33956579 +H 11.52533060 10.99381700 10.83210500 4.13595671 1.54879717 -2.37586002 +H 10.64507100 9.66491560 11.30240400 -0.06800512 -2.30252714 -0.01952810 +O 10.32236880 10.05201180 7.96802720 2.21959166 0.93366570 -3.67105951 +O 9.57343740 11.19192800 10.49094200 2.74343798 0.67994454 -1.38165197 +O 9.28845460 10.92296200 13.26534880 1.71118620 0.06554012 0.25277146 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=3.0 energy=-156.71956455 stress="-0.0012884839868461024 0.0008150799375339381 -0.0001240201032897259 0.0008150799375339381 -0.002866158793221607 0.0005936329351286463 -0.0001240201032897259 0.0005936329351286463 -0.002175642725493951" free_energy=-156.71956455 pbc="T T T" +C 8.52741820 9.12569800 12.26940580 -0.10235840 1.31441598 -8.14398403 +C 9.73147580 8.32871920 11.67659220 -0.05979526 3.40625896 1.46366390 +C 7.20657500 8.67299000 11.53208300 1.86691898 4.52363186 2.44747052 +C 11.08094460 8.84682880 12.21148280 -1.49208721 -5.49130163 2.03637019 +C 11.13314620 10.58238120 7.93398800 -3.56019914 7.43294990 -3.48252569 +C 11.86355360 11.86505740 8.29451640 2.34369606 -1.68879671 -1.60739482 +C 9.76015200 10.62918080 8.45631720 -0.30551343 -1.08105390 2.38621106 +C 13.27155620 11.95071720 7.60645440 -1.87873051 -1.06653648 6.89776342 +H 8.45049940 9.00727140 13.23014340 -0.31952443 -0.55518431 5.90713529 +H 9.53816000 7.34164300 11.89818100 -0.12786901 -2.66561482 0.82803324 +H 9.71962540 8.38713920 10.62347380 -0.20512181 0.34907021 -1.65776981 +H 7.27209860 8.86007320 10.52849760 0.46206431 0.48436312 -2.91989650 +H 7.01977460 7.72459100 11.70283080 -1.07365089 -5.05905651 0.93320638 +H 6.39238380 9.27999240 11.90102640 -0.65702765 0.24343361 0.35395879 +H 11.06848680 8.69379300 13.32365560 0.12475241 0.48197918 -0.50330324 +H 11.28036940 9.78497600 11.96359640 0.86063277 4.28391746 -1.12148015 +H 11.84194280 8.14412400 11.87082380 0.52429117 0.09240762 -0.26233218 +H 8.06667680 11.03093620 12.09616480 -9.25138108 5.97377144 2.50044364 +H 11.04620000 10.56029940 6.83677380 0.16478094 -0.29163790 -0.17733850 +H 11.59254800 9.82660580 8.23760700 4.23886749 -6.82924316 2.72623826 +H 11.97005540 11.94883180 9.32891020 0.40286456 -0.03805521 2.19607586 +H 11.35787340 12.72183140 8.02803760 -1.74229633 2.02745338 -0.94598198 +H 9.71145300 10.72364360 9.56457460 0.47112022 0.11788644 0.03406767 +H 9.16712260 11.41096140 8.12581220 -0.84239349 2.27206955 -1.06218488 +H 13.85435280 11.14044300 7.96126360 0.83654811 -1.30839856 0.28769840 +H 13.22924620 11.92744260 6.65773960 -0.47137167 -0.12790893 -7.24820237 +H 13.77389720 12.78546140 7.94364120 1.17965223 2.33095389 0.64871343 +H 9.40803120 8.73076680 8.34375160 0.80643182 -1.53340608 0.45561662 +O 8.74208440 10.57014920 11.91915680 9.48337738 -7.37617834 -1.88203406 +O 8.96903320 9.52987160 8.11415740 -1.67667813 -0.22219004 -1.08823844 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=3.0 energy=-157.25945724 stress="-0.0015432533391764244 -0.0006686556376444163 -0.00028945046006752966 -0.0006686556376444163 -0.0025570078958925225 -0.0005762417626210316 -0.00028945046006752966 -0.0005762417626210316 -0.0009468745956625558" free_energy=-157.25945724 pbc="T T T" +C 8.17163640 8.60095360 12.73555120 -0.07313105 -0.50883542 -1.00828354 +C 9.37878420 7.79051420 12.18903540 0.93766840 5.19422257 0.76264885 +C 6.89555580 8.49566920 11.88552220 5.29594448 -3.22041482 -2.12301062 +C 10.67457900 8.02097800 13.00252660 -2.45347810 0.99914568 -0.39822645 +C 11.08265260 11.57423120 7.63376900 0.11935705 -2.79990184 0.54502691 +C 11.10286160 10.44133000 8.71999080 -7.42719136 2.10783771 -1.28350882 +C 11.73191640 11.10807320 6.34595340 5.65297373 8.45311728 4.17325559 +C 10.34263300 10.85948640 10.04690960 1.06689194 1.93806798 -3.36830477 +H 7.97087800 8.23649500 13.70929560 -0.38513521 -0.72391158 1.45016340 +H 9.13837120 6.83749960 12.18108260 -1.24786028 -5.05497886 -0.05174834 +H 9.53292220 8.10076100 11.16196200 0.18213283 0.11143152 -0.68264309 +H 7.15948000 8.86757300 10.90163060 -0.14003510 0.49689359 -0.59391441 +H 6.70532880 7.43691320 11.70838260 -0.42422519 -0.38408770 0.08381359 +H 6.12804860 8.95480260 12.26897160 -4.38434523 2.67238003 2.25118656 +H 10.55749740 7.71964500 14.01550280 -0.15470862 -0.35174204 1.20834318 +H 10.96200640 9.05530180 12.98591360 0.07812311 0.88479422 0.09403946 +H 11.44291720 7.49755600 12.57512820 2.25639817 -1.67312773 -1.14187949 +H 8.65166080 10.38574720 12.17910940 0.46860866 1.19930133 -2.26492516 +H 10.10146460 11.90899020 7.43540520 -1.69757015 0.20300722 -0.26650717 +H 11.54590940 12.39699620 8.06619080 1.48915209 1.91602550 0.62091488 +H 12.00016640 10.13418740 8.91650360 5.58625888 -1.84359323 1.17951555 +H 10.49655040 9.60696720 8.28868400 0.51330519 0.01332029 0.18312158 +H 12.77972220 10.82682600 6.61188040 -0.29943702 -0.36023276 -0.25635244 +H 11.28204660 10.40342060 5.93911200 -4.27714619 -6.44017120 -4.11946726 +H 10.81807800 11.75258340 10.42205060 0.35066173 0.54217454 0.52846761 +H 9.31962520 11.13833380 9.84602540 -0.70008718 -0.01445319 -0.25887897 +H 10.38591720 10.11844180 10.73702620 0.17160325 -2.41298040 2.32304221 +H 12.26336840 12.89266940 5.72436700 5.70352397 8.25856453 4.49359087 +O 8.47622520 9.93936360 12.97398480 0.01746130 0.31399327 2.42465653 +O 11.83461760 12.24308280 5.41375840 -6.22571411 -9.51584649 -4.50413623 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=3.0 energy=-158.59371152 stress="-5.4347110592914736e-05 0.00021260295873617082 0.0005133605180116233 0.00021260295873617082 -0.001865594661160094 0.0005310962467890232 0.0005133605180116233 0.0005310962467890232 -0.0023202671052232598" free_energy=-158.59371152 pbc="T T T" +C 8.52749300 9.19747200 12.05267040 -0.13938564 -0.18528605 -5.58978739 +C 9.69141660 8.35888100 11.46229400 0.18880419 1.49247328 3.30293781 +C 7.17691520 8.72675600 11.40654460 1.69698148 2.09958373 3.93605800 +C 11.05706760 8.85830460 12.01468400 -1.52804646 -5.69953062 0.91111411 +C 11.00174260 10.54811400 8.18141880 -1.31472634 2.02701240 0.04928281 +C 9.61748240 11.24805560 8.28975480 1.00199058 -1.84130176 -4.07216246 +C 12.16350220 11.32388280 8.73317000 -1.06777780 -1.00962692 0.53851183 +C 8.43657440 10.41124720 7.74129340 2.78807096 0.22030512 -0.56737074 +H 8.51656640 9.14605700 13.06563220 -0.13179272 -0.24437628 3.51894503 +H 9.49143440 7.33843680 11.72219120 0.10507352 -1.01075031 0.34592363 +H 9.68878180 8.41554360 10.43652360 -0.18585008 0.32408204 -2.81408084 +H 7.18248300 8.74523040 10.40448340 0.22728132 0.19055090 -3.91333662 +H 7.00301160 7.78596060 11.76510920 -0.69391385 -2.99582284 0.83757063 +H 6.39547400 9.34235420 11.80150100 -0.90666654 0.67745026 0.17707156 +H 11.07463320 8.69350560 13.09399160 -0.00958851 0.29072747 0.37725485 +H 11.26936100 9.79109340 11.77947420 0.93770116 4.61172314 -1.17601123 +H 11.82024960 8.17138260 11.63917860 0.40072460 0.09147165 -0.23308912 +H 8.08929780 11.08647420 11.89191460 -1.82468894 1.48198141 0.72132453 +H 10.92691280 9.64549860 8.65523540 -0.11747286 -2.76771074 1.67808725 +H 11.16003380 10.29681620 7.17615700 0.43995167 -0.27225989 -2.08039217 +H 9.66576580 12.15876640 7.73470660 0.03954365 1.12260433 -0.60385213 +H 9.43342020 11.47814140 9.23468120 -0.83955635 1.06267678 4.60278645 +H 12.17740900 12.24708660 8.25497560 0.35455369 2.26485287 -1.23073719 +H 11.94735880 11.55032740 9.76282440 0.12534558 0.00712355 0.99120327 +H 8.59585800 10.14697120 6.69716900 0.00742113 0.00798915 -0.43573431 +H 8.38413100 9.50634860 8.27320500 -0.21008636 -1.57461845 0.94155135 +H 7.53672140 10.91006280 7.83791200 -2.13661154 1.24362906 0.20319165 +H 13.58508620 10.46739700 7.77211100 0.45491433 -0.43196350 -1.95615245 +O 8.79429100 10.54711120 11.61389860 1.86724839 -1.09086229 -0.42679932 +O 13.39139300 10.65890560 8.66758820 0.47055776 -0.09212750 1.96669121 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=3.0 energy=-158.77605433 stress="-0.0010503673116636207 -0.00043869602194609677 0.0002935330936018612 -0.00043869602194609677 -0.0018480208308879103 5.279656368831718e-05 0.0002935330936018612 5.279656368831718e-05 -0.0008772416859373511" free_energy=-158.77605433 pbc="T T T" +C 8.48847120 9.17688600 11.90956060 -0.28527941 -2.45990418 0.54510029 +C 9.65200060 8.29343280 11.43771800 0.52362540 1.18588474 1.19777154 +C 7.13253420 8.59729660 11.45249980 2.81767163 1.52854479 -1.72776018 +C 11.03870920 8.73511960 11.96115940 -4.56613145 0.86991292 1.90036232 +C 11.02371300 10.56162340 8.30639360 -2.95533338 0.01014322 1.77488416 +C 12.33341560 11.12827560 8.27399420 3.52416711 0.22806249 -1.71787853 +C 9.82094280 11.56627220 8.37115660 1.94107464 0.46862044 0.28501572 +C 13.55733280 10.11839460 8.25875660 -8.76422840 -3.58629729 -0.25733100 +H 8.49607300 9.21635820 13.01066160 0.05456221 -0.12507940 0.32560929 +H 9.46087120 7.30911420 11.77366300 -0.34123474 -1.48154061 0.45072999 +H 9.64899460 8.26364560 10.37298020 -0.02499103 0.04393012 -1.30207858 +H 7.12748200 8.55740840 10.36394820 0.01117637 -0.20779979 -0.41082001 +H 6.93783220 7.67935840 11.84771020 -0.47114249 -2.91470989 1.20579461 +H 6.38353260 9.24187780 11.72021540 -2.27329274 1.86469669 0.88403052 +H 11.04193920 8.76344120 13.04946040 -0.02041795 -0.14256856 0.45340997 +H 11.21871240 9.70070760 11.65581480 0.60718714 2.55273954 -0.89419538 +H 11.76016220 8.14303820 11.65008000 3.65561657 -3.09002382 -1.62210590 +H 8.08538260 11.05566320 11.73305700 -1.24761065 1.17169174 0.68747303 +H 10.83662120 9.94596780 7.50012060 -0.39560224 -1.65704825 -2.23712795 +H 10.89004040 9.91111920 9.17472600 0.11922971 -0.22850854 0.43981210 +H 12.49174700 11.74629900 9.09653300 0.24936779 1.45538409 1.90885708 +H 12.47705460 11.79834240 7.40392220 -0.15767616 -0.01841430 -0.09001839 +H 10.09379620 12.31860860 9.14066900 -0.15731671 0.05885745 0.14006587 +H 9.80186940 12.11637620 7.43672460 -0.25316156 0.24062144 -0.58825205 +H 13.39687820 9.44000020 9.11601880 0.34577611 0.07221086 0.06799389 +H 13.41132960 9.46600240 7.37502340 0.35896312 0.13582754 0.04074410 +H 14.41304640 10.51627060 8.27193040 6.85091520 3.37275998 0.10225825 +H 8.55510040 10.72989440 9.51530460 -0.07296265 -0.49453948 1.35758626 +O 8.71355980 10.43332960 11.41569520 1.51476880 1.22731520 -1.69730514 +O 8.57090440 11.00644680 8.60238420 -0.58772025 -0.08076918 -1.22262587 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=3.0 energy=-158.39628709 stress="-0.0010162070765874953 -0.00012341615614217807 0.00054190713353842 -0.00012341615614217807 -0.002284839300783286 0.000250902668770237 0.00054190713353842 0.000250902668770237 -0.0009995040242195001" free_energy=-158.39628709 pbc="T T T" +C 8.35084040 9.02186220 12.22172680 -0.12914557 -1.20969290 -4.09115436 +C 9.57632400 8.16653800 11.78768180 -1.01151423 0.25646185 4.31963122 +C 7.04676040 8.66331280 11.43395680 3.69168715 -1.24660845 0.08736168 +C 10.80114520 8.44558880 12.69810040 -0.78626761 0.76011077 -3.36717283 +C 11.42522800 10.88608920 7.86465140 -4.76664270 0.03637913 1.65601803 +C 10.33823040 11.63036600 7.02595660 0.90548746 -3.97342278 -0.66583569 +C 11.22587560 11.18100960 9.38638620 -0.72557985 -6.93563188 -3.14599706 +C 10.57780460 11.40300420 5.54306600 0.05426946 0.12610999 -0.36235439 +H 8.18814880 8.94965700 13.22899620 -0.46765480 -0.48560065 3.19870246 +H 9.27992700 7.14956140 11.91381160 -0.26239021 -1.30764353 0.09553838 +H 9.78370040 8.30266280 10.80279600 0.69451589 0.72132368 -3.18879480 +H 7.25380100 8.69417300 10.38140920 0.17234305 0.35461987 -0.89714642 +H 6.84848080 7.65264500 11.63724540 -0.82272794 -1.76565201 0.47216532 +H 6.26353400 9.26031780 11.67780800 -2.58506345 1.96666585 0.84859472 +H 10.60437600 8.31592500 13.69130260 -0.67524737 -0.42746504 2.93688895 +H 11.14076900 9.44895640 12.49986620 0.19473578 0.74640812 0.08457300 +H 11.59308440 7.81918060 12.38899840 1.21438382 -1.03667490 -0.25436666 +H 8.06066920 10.91944180 12.10594520 -2.16889990 1.98638964 0.79963325 +H 11.37367300 9.81450320 7.68241360 -0.10858353 -0.39267692 0.05409036 +H 12.33414560 11.19950180 7.60345700 4.10209766 1.46219801 -1.28731536 +H 10.33151000 12.62131020 7.25690300 -0.02813722 3.21626377 0.68767548 +H 9.36751960 11.20469020 7.27815840 -0.41139046 -0.02627255 0.24985789 +H 11.25400520 12.11875340 9.57209360 0.30129632 6.89178842 1.35000278 +H 10.27794180 10.76366940 9.69780080 -0.85811205 0.14630574 0.06748272 +H 11.53511280 11.82353260 5.22462940 0.29809626 0.14344262 -0.04356211 +H 10.59879640 10.34405680 5.24465680 -0.06851791 -0.08674811 0.24710980 +H 9.81505360 11.88245180 4.93042680 -0.31640888 0.18457973 -0.22570198 +H 13.00886740 10.63836000 9.91092240 1.71171716 0.48134088 -0.43788440 +O 8.70483880 10.30319580 11.87700920 2.95825524 0.70466103 -1.08954087 +O 12.11871620 10.42924360 10.12641040 -0.10660156 -1.29095938 1.90150090 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=3.0 energy=-158.74201089 stress="-0.0007538624046310887 0.00026153964210935015 9.280727734358913e-05 0.00026153964210935015 -0.0015014241181467627 0.00039058039661540915 9.280727734358913e-05 0.00039058039661540915 -0.0019169049342802644" free_energy=-158.74201089 pbc="T T T" +C 8.57421800 9.20395760 12.07848640 1.73945814 -0.94563591 1.46342153 +C 9.71264320 8.31141440 11.60607860 1.39063886 2.73573502 -0.68861875 +C 7.32317540 8.85852380 11.48160960 -2.19923233 -1.96216970 0.07943272 +C 11.12744320 8.69985680 12.09975720 -2.73202796 2.06561789 -0.33730769 +C 10.79324240 11.08869240 8.38615880 1.97231459 -1.72107944 -2.02734685 +C 12.32152840 10.84645040 8.22679360 -1.02306832 2.58058874 -1.56084974 +C 9.97535140 9.93149600 7.84549720 -0.96977868 2.15349738 3.89767697 +C 13.14558720 12.16259360 8.46230420 -1.39318101 -3.75202144 1.15981546 +H 8.50498020 9.11166900 13.17430180 -0.02534434 -0.27020174 0.47792532 +H 9.50190160 7.36522300 11.88436220 -0.76632428 -3.59826471 1.13729060 +H 9.71049080 8.30475000 10.52203020 -0.05647073 0.13438979 -0.68382111 +H 7.30776420 8.94689420 10.44615000 0.38236805 0.33036099 -2.42636566 +H 7.00044340 7.82964460 11.65928160 0.17681151 -0.44663542 0.27741477 +H 6.48507240 9.42131660 11.80714400 -0.97087399 1.08973928 0.79458033 +H 11.12620620 8.72395120 13.15776820 0.14807437 -0.07748318 1.55786107 +H 11.33945500 9.72984940 11.77906480 0.16039737 -0.03937187 -0.11417705 +H 11.85655140 8.06107780 11.76364480 1.92371338 -1.75312941 -0.97859883 +H 8.14311140 11.06634680 11.62426780 0.54596792 -0.55894761 0.17285163 +H 10.60261340 11.29208160 9.37087400 -0.83311696 0.17416532 2.97145477 +H 10.53324920 11.96297980 7.87375640 -0.44283551 1.77414171 -1.24257879 +H 12.50264920 10.54219600 7.19109180 0.10627251 -0.25938201 -0.27350783 +H 12.61881660 10.05671640 8.84671100 0.71635969 -1.29311872 1.24780604 +H 10.15387920 9.74713700 6.87421500 0.64814496 -0.66706667 -3.92570369 +H 10.20879600 9.10141640 8.43326700 0.68998793 -1.95914934 0.84760318 +H 12.90590700 12.92584540 7.83811560 -0.91046956 2.37344488 -2.07423115 +H 13.02464980 12.43008740 9.46650080 -0.44558249 0.87945415 1.85759542 +H 14.14330420 11.91446300 8.39056960 2.67343606 -0.41510635 -0.50407652 +H 8.28642860 10.92182760 7.70558420 -0.08083215 0.11081690 -0.07072206 +O 8.92979460 10.49294700 11.79495400 0.34436783 3.31267873 -0.77471403 +O 8.59107760 10.10988480 8.14228620 -0.76917488 0.00413275 -0.26011007 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=3.0 energy=-157.70466474 stress="-0.00044053824705516515 -4.978700161045316e-05 -0.00027030532363139575 -4.978700161045316e-05 -0.003554639567238404 0.0002989240910036877 -0.00027030532363139575 0.0002989240910036877 -0.0015637663897186235" free_energy=-157.70466474 pbc="T T T" +C 8.19346420 8.58733460 12.57931020 1.62626939 -0.98650856 -1.54823037 +C 9.48630440 8.03297840 11.88735340 0.27547555 3.81289944 2.45413113 +C 6.95062060 8.19983520 11.83501460 0.27909448 5.31440046 0.56143947 +C 10.80573680 8.49741040 12.61710780 -2.61571979 -5.59678981 -1.25265900 +C 10.84877600 10.97793800 7.74780160 2.67980031 4.70857742 1.10572088 +C 11.00106120 11.50838900 9.22573540 0.05882059 -3.36255110 -1.21614833 +C 12.22194160 11.05523080 6.98542980 -6.70929422 3.23389240 -1.31295722 +C 9.68749180 11.53752560 9.94815820 3.02245905 2.36698173 -0.36527318 +H 8.20004760 8.18269880 13.53470840 -0.25462273 -1.30362965 2.24435071 +H 9.39217440 7.02984320 11.77032860 0.00273806 -3.44382712 -0.16774244 +H 9.50351940 8.45894860 10.93911540 0.01272294 0.83988779 -2.34322816 +H 6.97465400 8.71744600 10.87534440 -0.08877763 -0.02340679 -0.55743535 +H 6.85881140 7.22951920 11.70763200 -0.50734459 -5.00830178 -0.66656459 +H 6.10169060 8.62008320 12.37092340 -0.48117875 -0.08342484 0.17989349 +H 10.79744740 8.02679740 13.56133560 0.05556080 -0.39087818 1.71405576 +H 10.90884780 9.46375100 12.69930420 0.41130566 5.40930378 0.34020526 +H 11.61087420 8.04365280 12.11417700 1.48004635 -0.41559669 -0.95275391 +H 8.32643200 10.45521540 12.07689880 0.02473219 0.91089015 -1.52422756 +H 10.49544720 10.04218200 7.72463480 -1.46382779 -3.86213083 -0.06865027 +H 10.14263640 11.66317440 7.26548620 -0.19589404 -0.00899577 -0.38784409 +H 11.51624400 12.41199800 9.21747080 0.73260058 2.17312138 -0.01935847 +H 11.71518940 10.81174220 9.71883120 -0.24420864 0.02963761 0.10637483 +H 12.53445320 12.05570140 6.93160400 0.72128441 2.03325296 0.49003584 +H 12.88587080 10.51395880 7.40563380 4.85843978 -3.98932043 3.18617125 +H 9.11507320 12.29789020 9.55130820 -1.78399399 1.74474227 -1.20012804 +H 9.20486980 10.67052780 9.91883280 -2.16128445 -3.94928321 -0.16352267 +H 9.86501820 11.84316620 10.92605780 0.23770840 0.36927080 2.37028701 +H 11.40935540 11.06054960 5.17319560 -0.10264035 0.28918508 0.32500760 +O 8.31482160 9.93576660 12.86255680 -0.19757926 0.98145108 1.52359222 +O 12.07293820 10.60137000 5.70909440 0.32730772 -1.79284959 -2.85454179 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=3.0 energy=-158.38853539 stress="-0.002150417822399422 -0.00011369961815385892 4.607357830695417e-05 -0.00011369961815385892 -0.0015725674543559038 0.00029247920854444663 4.607357830695417e-05 0.00029247920854444663 -0.0010075185089107" free_energy=-158.38853539 pbc="T T T" +C 8.41912100 9.11289600 12.07724060 -2.07322148 -0.61874252 -1.93336361 +C 9.53974600 8.37591520 11.54595420 1.88314266 -2.93187665 0.70365546 +C 7.07270000 8.54188540 11.52682800 3.04796342 3.14005236 -1.53309539 +C 10.87178340 8.72271820 12.10825940 1.35133924 -0.72449346 0.98942382 +C 10.97637800 11.03353680 7.87777120 -1.51790160 2.64539224 0.24087858 +C 11.68471760 9.76196240 7.81639200 -1.15972861 -1.41915648 -0.35197394 +C 10.85914520 11.65668760 9.29797620 -1.64835469 -0.30375490 -1.83211818 +C 11.86541720 9.23242800 6.43834020 -0.20612057 1.52369129 -0.60518873 +H 8.41985960 9.03957160 13.10796660 -0.09039755 -0.22454540 2.81676120 +H 9.42321740 7.27628600 11.68865520 -0.35616172 0.27937410 0.16671746 +H 9.64696820 8.44532820 10.51289880 -0.33289291 0.49024855 -2.41032811 +H 7.07324260 8.68292520 10.44793020 0.11993469 -0.26621293 -0.48457887 +H 6.91713180 7.58820640 11.78426180 -0.61844725 -3.89816200 1.03399236 +H 6.32756360 9.15720080 11.86232740 -2.42825121 1.57064256 1.19420645 +H 10.94528240 8.57241400 13.18385580 -0.23884654 -0.15732873 0.57543941 +H 11.13731800 9.73067400 11.97219300 0.19559330 1.82595331 -0.36741251 +H 11.74507520 8.17137960 11.72183040 -0.35235266 -0.31255027 -0.35236972 +H 8.00564840 11.03849860 12.17054420 0.49176987 -0.50587961 -0.38823922 +H 11.44439960 11.80273840 7.23922920 0.15614573 -0.05436340 -0.12072707 +H 9.94494760 10.95527760 7.48158260 0.03851035 -0.18529324 -0.02400002 +H 11.15936820 9.00823260 8.40546740 -0.29604430 -0.29515422 0.33973852 +H 12.61780000 9.83718580 8.25128680 2.46042448 0.30727079 1.26641473 +H 10.45782820 10.91888620 9.93698260 -0.71761633 -1.16438715 1.10915793 +H 11.81693240 11.84911140 9.63950620 2.21410640 0.91577638 0.86649652 +H 10.95189440 9.09155840 5.92226700 -1.51578081 -0.05971484 -0.60118606 +H 12.44579180 9.88751640 5.80142340 0.38336165 0.64215322 -0.23820366 +H 12.33887380 8.32035880 6.37703480 1.35125803 -2.46357035 0.23398360 +H 9.24488360 12.63725720 9.46327000 -10.44374376 -2.80645167 0.95286863 +O 8.63031840 10.43486780 11.69407260 -0.61003068 2.33875140 -0.05273622 +O 10.05610980 12.84028040 9.39059160 10.91234287 2.71233164 -1.19421336 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=3.0 energy=-158.28007754 stress="-0.00047763021259035466 0.0003330000282575588 0.0001635486978140781 0.0003330000282575588 -0.0024648145271450464 1.2923456584743595e-05 0.0001635486978140781 1.2923456584743595e-05 -0.0018020837294195026" free_energy=-158.28007754 pbc="T T T" +C 8.40334220 8.98140740 12.39239400 2.19200412 1.70707146 -0.97009451 +C 9.58403380 8.16242840 11.84855120 0.63155653 3.06472704 0.64514108 +C 7.04290720 8.56999040 12.01290360 2.85794810 -2.02992232 -2.25687697 +C 11.01430340 8.66923440 12.26375460 -1.95639038 -6.00534554 0.72706703 +C 10.86826360 11.21913760 7.84680820 2.12436631 -0.41263836 -1.64948206 +C 9.96230440 10.30466480 8.60630720 3.28997759 -1.00769392 0.06734422 +C 12.46004120 11.03019060 7.90329680 -3.26572043 -1.01727535 0.96971789 +C 8.54998460 10.55394600 8.44101200 0.13718950 -1.48645530 -0.18639663 +H 8.53623560 8.98327600 13.43192020 -0.03666231 -0.07446425 2.23629526 +H 9.43021700 7.18852160 12.11359540 -0.22506456 -3.02088369 1.05015688 +H 9.53322540 8.17686520 10.80896700 -0.18593021 0.11667841 -2.36334354 +H 7.02468080 8.51563700 10.93283580 -0.39663841 0.19231092 -0.74202353 +H 6.92003420 7.56910160 12.32820480 -0.52981070 -1.47342248 0.67895713 +H 6.32374920 9.16212760 12.37138860 -3.03961125 2.45497408 1.50625664 +H 11.08781360 8.53793800 13.32136040 0.18988220 0.27023459 1.21973280 +H 11.19731940 9.59193880 11.99033040 0.94410565 4.85603801 -1.49562742 +H 11.75785660 7.94587740 11.86673500 -0.13448996 0.41506039 -0.17951252 +H 8.01623260 10.89424920 12.26212560 -3.65677437 2.83423054 1.52694158 +H 10.65318740 11.21899620 6.78811280 -0.38152075 -0.22252045 -0.88731932 +H 10.72847680 12.21148780 8.11002520 -0.62357299 2.50955253 0.93419482 +H 10.31022540 10.36914480 9.62676620 -0.28513744 0.03357946 1.01426786 +H 10.27853600 9.29384940 8.31767900 -0.32715570 -0.48074472 -0.14005572 +H 12.69469280 11.03749400 8.93805140 0.69435206 0.26992439 1.64641239 +H 12.61628840 10.03442400 7.59827360 0.58789191 -1.60598650 -0.74089355 +H 8.31892420 11.47231060 8.79602180 -0.93882604 3.40240208 1.07843524 +H 8.24440420 10.47201140 7.44460460 -0.62727883 -0.13179147 -1.92456084 +H 7.99965080 9.88266520 9.02716720 -1.15646499 -1.32705959 0.94747705 +H 13.04875160 12.75616220 7.39951420 -0.09607344 1.21927939 0.22688289 +O 8.69524180 10.37885440 11.98066380 3.33979346 -3.30609312 -1.56671637 +O 13.22573440 11.85898660 7.14007980 0.87405534 0.25623374 -1.37237777 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=3.0 energy=-158.29634358 stress="-0.0016723967290585497 0.0002632504272777365 0.0005762837055623575 0.0002632504272777365 -0.0019965809439927637 0.0002031049172578215 0.0005762837055623575 0.0002031049172578215 -0.0011141652404768382" free_energy=-158.29634358 pbc="T T T" +C 8.46749980 9.19117220 11.90783340 2.62156168 -1.11425975 0.08105534 +C 9.74244840 8.35228240 11.48566020 -2.93746406 -0.19605423 -1.20218805 +C 7.17392740 8.70219160 11.42519700 0.89144406 1.21910035 -1.92271147 +C 11.02732580 8.72373520 12.09618320 0.22176723 -2.39073002 -0.80530960 +C 10.88114000 10.67295960 8.57868240 -0.00336009 0.53795027 -0.30346743 +C 11.74982880 11.88562080 8.80031500 0.40362910 -0.23151386 -0.11778195 +C 10.69902980 10.34168580 7.10225200 -10.05112868 1.49946218 5.69887227 +C 11.97056800 12.23135880 10.22694260 -0.39029610 -0.58726314 0.75916962 +H 8.51540020 9.22089700 12.96484640 -0.31443704 -0.35579637 1.96649712 +H 9.45258300 7.33362460 11.69310820 0.06550009 -0.91330912 0.27931625 +H 9.72742900 8.39705900 10.37387740 0.37169013 0.12286964 0.20643490 +H 7.16880860 8.68152180 10.33798000 -0.02036443 -0.07410677 -0.52498257 +H 6.97700840 7.76958060 11.77246220 -0.72227343 -3.18065534 1.14161427 +H 6.40138000 9.34093060 11.72524300 -1.51561171 1.22136078 0.62001447 +H 11.02740160 8.59237440 13.13713320 0.03629278 -0.32033426 1.84724705 +H 11.23430040 9.69227500 11.89304940 0.84356900 3.47419998 -0.63368224 +H 11.83309700 8.12050420 11.65667640 0.12308263 -0.09773804 0.11551696 +H 8.14261740 11.08191940 11.75400660 -2.36747582 2.20432260 1.03896021 +H 11.33585960 9.84018940 9.06305600 0.55238816 -1.11130606 0.57118694 +H 9.93545320 10.83098600 9.12209460 -0.23988775 -0.05736753 -0.32425459 +H 11.32921100 12.74103420 8.32471080 -0.68182260 1.00162853 -0.74546478 +H 12.71736300 11.76116360 8.32505580 0.57639193 -0.23049967 -0.36864708 +H 10.20821760 11.18951860 6.64923580 -0.09880665 0.76901300 -0.62659046 +H 11.48051040 10.13756900 6.66766080 8.29733985 -2.50985363 -4.64147813 +H 11.05860040 12.37986540 10.77650000 -0.97778906 0.08282994 0.27737328 +H 12.48777480 11.47315580 10.78227620 0.51254750 -0.94076967 0.32158605 +H 12.53586240 13.10426260 10.38943160 0.96880131 1.53959594 -0.08294659 +H 8.98838540 9.35774840 7.40172920 -4.03381776 1.22170737 2.46939131 +O 8.76442980 10.46415060 11.48849940 2.67494732 0.39549755 -2.21746961 +O 9.76060520 9.20899160 6.97188580 5.19358240 -0.97798065 -2.87726148 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=3.0 energy=-142.32300009 stress="-0.0008494701784628614 -0.00024165109824575965 0.0005123870610408049 -0.00024165109824575965 -0.001878228480513851 0.0006554797494645855 0.0005123870610408049 0.0006554797494645855 -0.0016153121112875497" free_energy=-142.32300009 pbc="T T T" +C 8.72181300 8.95558520 11.49490320 -1.70912324 -4.78940273 1.96172964 +C 9.71621760 7.77497740 11.27878080 2.41228051 6.70838729 -1.20853425 +C 7.29631700 8.50216000 11.06783240 1.42701734 2.76967673 0.04001040 +C 11.12773640 8.14947540 11.79997360 -2.27257036 -1.14320456 0.41496109 +C 10.65534760 12.15581900 8.47952980 -2.83837233 1.38325240 1.51889680 +C 11.29161120 10.86352480 8.20489720 0.54200688 0.99636381 -1.36599756 +C 11.42748540 13.38975780 8.23773120 0.69347732 0.63419430 0.83048608 +H 8.67623960 9.09459780 12.57182960 -0.00102427 0.26810262 0.92198817 +H 9.39549260 6.95539520 11.67213940 -2.22507905 -5.20077834 2.73217060 +H 9.76917960 7.65699060 10.23514800 0.17328748 -0.42330951 -1.86453967 +H 7.31130260 8.32606300 10.03319840 -0.09340259 -0.39758372 -1.87224244 +H 6.95734600 7.66446120 11.55877400 -0.69239935 -2.18266500 1.40307534 +H 6.59392940 9.31534580 11.25426780 -0.35242160 0.28410583 0.08778927 +H 11.11738040 8.28404240 12.86355920 -0.01227791 0.10777744 0.98633322 +H 11.49123560 9.01132860 11.36367600 0.71829671 2.17906440 -1.10480968 +H 11.79924660 7.38334300 11.56674640 1.33193059 -1.52372128 -0.33103556 +H 8.50000840 10.70387080 10.86829300 -1.99268792 2.16070704 -0.07745218 +H 9.70296380 12.26170360 7.92251040 0.00895348 -0.31506789 -0.09225059 +H 10.32038220 12.21553860 9.55597780 0.17849807 -0.35028480 -0.43616226 +H 11.64736900 10.90814480 7.17811040 -0.01941713 -0.41267285 -0.75559035 +H 12.18012380 10.85614220 8.76019220 1.96501010 -0.40014691 1.40584537 +H 11.72911420 13.52175320 7.25490600 0.57664362 -0.01791538 -2.57547973 +H 10.96845900 14.33501300 8.47229400 -0.97335719 0.40517680 0.40066964 +H 12.34822660 13.45134800 8.77807420 1.04686028 -0.30186810 0.82581838 +H 10.07735360 9.85592860 9.23048980 -1.25888638 0.13338840 2.33226076 +O 9.15021100 10.04976280 10.88362840 3.27150865 1.15051886 -2.04613282 +O 10.50303240 9.76843520 8.40482620 0.09524826 -1.72209484 -2.13180765 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=3.0 energy=-141.7405301 stress="-0.0014294759393358389 -0.00021801782366889474 0.00047687954628778463 -0.00021801782366889474 -0.0007038707314533796 0.0006515670659822426 0.00047687954628778463 0.0006515670659822426 -0.0016723483386382966" free_energy=-141.7405301 pbc="T T T" +C 8.65769580 9.06735840 11.53809560 1.07350129 -0.80280182 -3.60682736 +C 9.77519240 8.17054640 10.90855180 -0.03171792 -0.93282235 9.92766710 +C 7.36035380 8.68073240 10.98037560 -1.97159624 1.22761325 -1.29517953 +C 11.13486360 8.47028200 11.70495880 -0.71560958 0.19180808 -7.81448264 +C 10.86331660 12.02864300 8.62224480 -0.67493819 -1.96483441 -0.10383282 +C 11.26583280 10.56818840 8.27737500 -2.59963903 1.08024490 0.35744694 +C 11.54641220 12.55252720 9.84744140 -2.88775320 -0.36725860 -0.25515959 +H 8.63809340 9.02620280 12.56637560 0.22022980 -0.40517221 2.88230842 +H 9.50118500 7.13201600 11.21840100 0.03844794 0.24866300 -0.51827964 +H 9.81342520 8.24597580 9.95320720 0.45318957 0.72925184 -6.48639005 +H 7.28718420 8.71239600 9.87396980 0.44412390 0.16665149 0.17776411 +H 7.05475420 7.72172200 11.23505160 -0.43578684 -2.32540434 0.73916223 +H 6.51993920 9.30837560 11.32524860 0.10134561 0.29098688 0.13660044 +H 11.14026640 8.32863940 12.66566000 -0.36362136 -0.97396213 5.61949777 +H 11.40318960 9.47411040 11.43870680 0.27785312 1.00627644 0.19972659 +H 11.89394680 7.86718780 11.19486760 0.33764876 -0.28175864 0.30546211 +H 8.32284460 10.99997000 11.42587340 -0.15946920 0.07165785 0.07811236 +H 11.06978280 12.60207080 7.77092660 0.50981756 1.24699408 -1.58870690 +H 9.76331880 12.02984420 8.69766780 -0.04751703 0.11138989 0.37203138 +H 12.26645320 10.53713720 8.05870420 2.82054908 -0.15960139 -0.89212448 +H 11.12229500 9.98342540 9.16169740 -0.23640192 -0.75148095 0.92308638 +H 12.55781780 12.50572240 9.79417760 3.42371216 -0.17288334 -0.21071916 +H 11.24440800 13.55219880 10.01196620 -0.24153228 1.54710149 0.25266940 +H 11.19449200 12.00381820 10.68971020 -0.18001465 -0.71551314 1.09502277 +H 9.69932480 10.00241160 7.34734760 -6.66507296 0.04679891 1.42354423 +O 8.97829460 10.35878760 11.10990200 0.72378572 1.76846406 -0.34436348 +O 10.55705520 9.99699140 7.16893360 6.78646587 0.11959116 -1.37403655 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=3.0 energy=-140.67959856 stress="-0.0007986049436678937 -0.0006140758435912886 0.0010246192764817056 -0.0006140758435912886 -0.0021417734570902563 0.0007531152023660837 0.0010246192764817056 0.0007531152023660837 -0.0021950551483168918" free_energy=-140.67959856 pbc="T T T" +C 8.61890120 8.98705440 11.62251460 -0.38753078 -1.39518783 -8.92102490 +C 9.74038140 8.07375400 10.97068540 2.30979307 9.00325387 -0.36578904 +C 7.26733540 8.63028680 10.89189420 2.01778337 -1.92806667 5.08299524 +C 11.13914700 8.42096860 11.59417180 -2.58547341 -0.77247795 -1.19014305 +C 11.77670060 11.26522220 8.84498280 -2.31763915 -2.77798843 -1.46031218 +C 10.36086760 11.27786560 8.18470600 5.06819299 0.99503938 -4.11596098 +C 11.81820620 12.05293420 10.02026360 -1.38253463 -0.26155661 3.69668853 +H 8.59441240 8.85414800 12.56966080 -0.41633407 -1.08206478 6.89526312 +H 9.51609780 7.16371360 11.08231700 -1.76752887 -7.46274181 0.87629286 +H 9.80376960 8.34843280 9.89172940 -0.31119914 -0.27314886 0.34312824 +H 7.28254440 8.72901220 9.90582920 0.43669319 0.53563460 -4.48139594 +H 7.01985620 7.61015260 11.17993720 -0.21557110 -0.57247420 -0.17556217 +H 6.52472700 9.20382880 11.31986480 -2.04712047 1.64176727 0.89313113 +H 11.08977340 8.25874240 12.61563720 0.04503234 -0.54709241 2.48828141 +H 11.39695800 9.42283500 11.47020340 0.35757005 1.99378619 -0.50914703 +H 11.88113100 7.81877540 11.18178980 1.59087327 -1.25124877 -0.82191510 +H 8.22010960 10.91757420 11.58039960 0.52656465 -0.62885033 -0.17144177 +H 12.01681460 10.21062420 9.03658980 0.00701012 -0.21395862 0.17118582 +H 12.49183620 11.57045340 8.15649720 1.50702234 0.81813482 -1.77382355 +H 9.68098400 10.91164700 8.79395140 -3.49978540 -2.13613497 2.89120872 +H 10.14054260 12.29717780 7.93866000 -0.47290765 1.11260593 -0.10749724 +H 11.05229280 11.75478920 10.79410580 0.31575621 -0.01803176 -0.59145278 +H 12.72267900 12.01328500 10.55608840 1.73209201 -0.28035008 0.73668365 +H 11.65410260 13.06528300 9.88860020 -0.51342653 2.54976694 -0.69705407 +H 10.94004060 10.81272460 6.37980280 7.26211375 3.91147934 -6.42921553 +O 8.92426840 10.28828340 11.28014540 0.44913300 2.74175131 0.02401994 +O 10.36102060 10.51733560 6.91585400 -7.70857915 -3.70184562 7.71285667 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=3.0 energy=-140.14450748 stress="-0.0030062641206154844 -0.00016753498117203335 0.0006356532649262335 -0.00016753498117203335 -0.001510337885714329 -7.625251074940665e-05 0.0006356532649262335 -7.625251074940665e-05 -0.002196752695244422" free_energy=-140.14450748 pbc="T T T" +C 8.38405600 8.79467060 11.87279800 2.39423588 0.96264472 -0.65122187 +C 9.55366460 7.83165540 11.47323580 -0.05024368 2.52385481 3.87298806 +C 7.15483580 8.54699860 11.07714880 0.17764552 0.93605348 5.21017100 +C 10.84552000 8.04399780 12.33246660 -0.84836508 -1.91914102 -5.01355884 +C 11.63386780 10.88587860 7.98909760 -1.05117320 2.50567578 -0.65744442 +C 10.86231300 12.22818700 7.94663600 2.02351748 -0.40535117 -0.91540520 +C 11.24170560 10.01677120 9.09409440 6.29143532 0.43969465 0.88994905 +H 8.24768200 8.70122520 12.93355680 -0.46353469 -0.31086418 0.99397572 +H 9.20151460 6.88493860 11.68195520 -0.95854848 -2.53499015 0.29801478 +H 9.72338320 7.92185700 10.47478920 0.74233225 0.30545830 -3.16755055 +H 7.31820380 8.63993900 10.13269600 1.02050146 0.59420031 -6.25497318 +H 6.79903420 7.61718920 11.31577740 -1.03357137 -2.85337296 0.43876406 +H 6.40996960 9.21810220 11.40402000 -1.28919400 1.16964278 0.25204580 +H 10.71809780 7.90997060 13.30584780 -0.80064317 -0.74375144 4.49449858 +H 11.19555880 8.98066000 12.14987520 1.12363050 3.10966990 -0.40818121 +H 11.61598820 7.36306580 11.95461360 0.13508352 -0.25957471 0.12162015 +H 8.30056820 10.71647080 11.88322700 -11.73285027 10.57805355 4.08309253 +H 11.47841940 10.46725800 7.05098640 -0.54563049 -1.30215440 -2.09238654 +H 12.64377000 11.16024100 7.94905820 2.15488485 0.23900869 0.44773395 +H 9.85663820 12.03831840 7.87787360 -2.86667474 -0.53455977 -0.32890705 +H 11.00396640 12.72479300 8.86166020 0.38275346 1.05113568 1.72746219 +H 10.30502560 9.80767480 9.09246720 -6.40954595 -1.49603273 0.04201694 +H 11.84043880 9.09726080 9.05927060 -0.10374245 -0.25439549 0.05994710 +H 11.49819660 10.49000980 10.03293520 -0.05268342 0.19244194 0.69597566 +H 12.00237740 13.31346520 6.87573240 7.86015058 1.92088159 0.22073173 +O 8.87272880 10.18961820 11.68462260 11.55739589 -11.57559951 -4.26671150 +O 11.16217020 13.11464240 6.84859860 -7.65716573 -2.33862864 -0.09264694 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=3.0 energy=-141.68601331 stress="-0.0013304959779874975 0.0008292047410707043 0.000442302359677523 0.0008292047410707043 -0.001304136718058394 5.479301024637696e-05 0.000442302359677523 5.479301024637696e-05 -0.0024489280951065545" free_energy=-141.68601331 pbc="T T T" +C 8.49070400 8.86328300 11.42436320 2.09986961 0.69840574 -0.80149465 +C 9.65890080 7.84108800 11.28605520 0.13020318 3.35014580 0.38197728 +C 7.15505760 8.39550260 10.98280020 2.69438654 -0.94679428 0.78002629 +C 11.01828760 8.36505840 11.82419060 -3.63145842 -0.87568099 0.68810924 +C 10.81884980 12.13341480 8.05277600 -0.81517781 3.65738325 1.70676622 +C 11.44801140 10.97415180 8.67532820 -2.41617095 -2.47346959 -6.64884198 +C 11.60904500 13.48434900 8.25549380 -1.38002579 -1.72868986 0.54444780 +H 8.47904620 9.19364620 12.44517360 -0.13248588 0.24465980 1.13365378 +H 9.34827280 7.01591140 11.80437040 -0.69394574 -2.58677293 1.62445783 +H 9.74444380 7.56599360 10.27601160 0.18628080 -0.40759304 -1.81882467 +H 7.24173860 8.05701180 10.02097160 0.03219965 -0.84169668 -2.97850139 +H 6.89858960 7.56538640 11.55341760 -0.78521800 -1.76552057 1.38366097 +H 6.43802060 9.09446800 11.05598660 -2.77016489 2.76872864 0.32315347 +H 10.93164820 8.60870960 12.85722200 -0.19166666 0.53490302 1.18723979 +H 11.35496140 9.16407580 11.29310860 0.99296954 2.53059151 -1.64661654 +H 11.69558580 7.60917640 11.78421960 2.33254089 -2.45737267 -0.33017768 +H 8.25959120 10.61691520 10.64247600 -5.48894255 4.90239196 -0.03456364 +H 10.62746160 12.07139860 7.03896360 -0.14126251 -0.81365305 -2.51892136 +H 9.81688100 12.33469880 8.46518500 -0.15416549 -0.25030346 0.33407536 +H 12.33654260 10.79440600 8.13172580 1.55148511 -0.52056024 -0.50613874 +H 11.63654560 11.10333140 9.60066340 1.31582682 0.83956492 6.99375123 +H 12.55535240 13.38580120 7.83536560 2.12716474 -0.11837083 -0.93615996 +H 11.14760840 14.34738140 7.82972960 -0.71752047 0.67248332 -0.50380404 +H 11.74233380 13.65847080 9.30169960 0.13825992 0.29511728 1.09442556 +H 9.96701800 9.80312200 9.06850760 -3.37094030 0.09732763 3.22538356 +O 8.91683900 10.04548320 10.64048540 5.16732972 -5.14406295 0.18088405 +O 10.61962400 9.77879620 8.44216800 3.92062894 0.33883828 -2.85796780 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=3.0 energy=-140.50306608 stress="-0.00211107780259029 -0.0010723542072047692 0.0005397855884129501 -0.0010723542072047692 -0.001915805885662815 0.00025634095808671037 0.0005397855884129501 0.00025634095808671037 -0.00126682700499433" free_energy=-140.50306608 pbc="T T T" +C 8.40812800 8.80255380 11.73830100 0.24956123 -0.78511613 -6.02630604 +C 9.58290200 7.98372880 11.12874660 0.35435400 1.89070738 2.46091678 +C 7.12626300 8.44608640 11.00738200 -0.10059866 -0.01174798 2.61895451 +C 10.90575260 8.30004760 11.85771220 -2.08265760 1.55042338 -3.70853638 +C 11.23791960 12.23324900 7.86819080 -2.02565910 -6.63686330 -2.01958997 +C 11.53594720 10.92430720 8.70589340 6.40051912 6.82730339 0.48740720 +C 11.16890800 11.83167780 6.35107440 -5.74005499 2.54432934 2.41943417 +H 8.33481160 8.64517380 12.71087460 -0.36177594 -0.96477042 4.95552960 +H 9.33863320 6.97245560 11.20479120 -0.39653058 -2.13215716 0.20962240 +H 9.68466240 8.21520320 10.11187420 -0.02822072 0.53044746 -1.86491227 +H 7.14803380 8.57596100 9.99479600 0.58242858 0.60254021 -3.03205734 +H 6.86518640 7.43969580 11.16793120 -0.46010481 -1.81404742 0.38169687 +H 6.29127440 9.02278260 11.36514240 -0.66982014 0.59271155 0.45600718 +H 10.82957420 8.10721080 12.82090000 -0.42994343 -0.92854043 4.95809671 +H 11.18396100 9.32559900 11.71840620 0.10088782 0.93467502 -0.12757267 +H 11.66256140 7.73108420 11.47902060 2.38296012 -1.81192289 -1.21795419 +H 8.02476340 10.72743420 11.79101240 -0.18739057 -0.01047544 0.12719761 +H 10.32632520 12.56539260 8.21485920 -2.42733033 1.04383804 0.62429166 +H 11.90152520 12.93580880 8.00005160 4.05480325 3.74560461 0.93063003 +H 10.82549460 10.27181160 8.69161340 -4.67103039 -3.99076987 0.28912862 +H 12.47151040 10.51629120 8.28743520 -0.08238829 -0.45562748 -0.09520666 +H 10.35942380 11.07958600 6.19386920 0.51739944 0.09934513 0.07724656 +H 10.79956300 12.73037360 5.80073860 0.39111296 -0.37776748 -0.05023850 +H 12.02713240 11.52351920 5.99108080 4.55557137 -1.66321094 -1.90243188 +H 12.43523280 11.92565740 10.14575480 8.97899750 8.79678196 0.27974724 +O 8.69782780 10.11877780 11.45178800 1.02999433 2.34670658 -0.23848794 +O 11.85000340 11.34568040 10.08592500 -9.93508419 -9.92239711 -0.99261333 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=3.0 energy=-141.92263107 stress="-0.0007823039693177877 0.0005719979296305058 0.0005345865298997627 0.0005719979296305058 -0.002230148376660172 -0.00046305264998159685 0.0005345865298997627 -0.00046305264998159685 -0.0019621639457142177" free_energy=-141.92263107 pbc="T T T" +C 8.58953240 8.93910260 11.76251400 -3.08291588 2.49109400 -0.35475417 +C 9.62284680 8.10036840 11.29661580 4.10536382 -0.89280146 -0.27215464 +C 7.16964000 8.57595340 11.23868980 2.92495550 -1.50791123 -0.76686228 +C 11.08909420 8.45561900 11.77823460 -3.71826730 0.34666384 -3.42557838 +C 10.32637580 11.21261840 8.28337940 2.27796774 3.55476235 0.23591162 +C 11.86593980 11.42492800 8.22006380 -1.70176450 -1.87951979 -0.04388463 +C 9.89486240 9.97142740 7.80731620 -0.84439459 -2.56077886 -2.33012934 +H 8.55694620 8.90768600 12.81470180 -0.07255089 -0.03644747 2.02114666 +H 9.48007120 7.09452460 11.55769140 -0.65382401 -1.78773244 0.81115932 +H 9.65757700 8.04499500 10.24651080 -0.07983399 0.25854302 -1.93793480 +H 7.21550060 8.60809200 10.15765520 -0.14369167 0.17998236 -0.64840973 +H 6.96525940 7.54454060 11.49288440 -0.32362551 -0.56931481 0.30829176 +H 6.42588120 9.19292540 11.58928020 -1.86879554 1.64342846 1.00546375 +H 11.13212920 8.46346000 12.75813420 0.21533940 0.08404374 5.29890923 +H 11.31780460 9.40057460 11.41647720 0.54807952 2.18578350 -0.67428561 +H 11.79428160 7.81751300 11.41915680 2.01474126 -2.30081598 -1.26992267 +H 8.26149900 10.85046200 11.68671860 -4.35259702 3.62853638 2.10403979 +H 10.04708980 11.37032280 9.28357640 -0.53807363 0.20054734 1.84455981 +H 9.87758600 12.04473560 7.73583360 -0.22913194 0.35199455 -0.36209322 +H 12.33887940 10.68418620 8.85376160 0.27071435 -0.50245881 0.43991114 +H 12.18250120 11.20788660 7.22404880 0.48351240 -0.30549955 -1.44196935 +H 10.33416700 9.14142940 8.26573580 1.11774287 -1.53669246 1.23987392 +H 8.86326640 9.78418300 7.90844080 -1.82106336 -0.01467585 0.29679604 +H 10.08224440 9.78103480 6.75489080 0.24910663 0.20943164 -0.74632881 +H 11.91407980 13.33192200 8.11674900 -0.29818283 0.58779717 -0.40855197 +O 8.89359280 10.31195320 11.38471400 4.49587435 -3.71607102 -2.19828345 +O 12.30394700 12.63434720 8.64471640 1.02531482 1.88811139 1.27508000 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=3.0 energy=-141.70850057 stress="-0.0004102603991760857 0.00025305497829418834 0.0004183660286250509 0.00025305497829418834 -0.001698001047251332 0.0006078214894396243 0.0004183660286250509 0.0006078214894396243 -0.0017588845096197275" free_energy=-141.70850057 pbc="T T T" +C 8.48487780 8.93708840 11.65015640 1.44509234 0.14572222 -0.54550710 +C 9.68614940 8.15683340 11.06657180 0.24360753 1.60970568 3.72189138 +C 7.18428440 8.51663540 11.00777380 0.75410407 7.10379626 0.95121778 +C 11.02059140 8.40003700 11.84640520 0.14035382 2.12183537 -8.53060608 +C 11.28418000 11.10804220 8.98084940 2.12835496 1.68202677 1.03785549 +C 11.07044140 11.58393220 7.59670780 0.66871373 -2.63601927 -0.48506720 +C 12.42969440 11.91720020 9.71926520 -1.56312454 -5.08572672 -1.15834684 +H 8.46158520 8.73269420 12.69954840 -0.15304244 -0.29990473 1.27700248 +H 9.44992600 7.15063980 11.13657180 -0.61708967 -2.45748912 0.13794046 +H 9.74532640 8.38666260 10.07572420 0.50793598 0.84360727 -3.11001417 +H 7.23337300 8.80512580 10.00479540 0.01982952 0.19963727 -2.15018695 +H 6.95923500 7.58680060 11.12396600 -1.38488565 -6.04374465 0.82524050 +H 6.38670220 9.18303980 11.43019820 0.10460019 -0.60134966 -0.07537914 +H 10.98136060 8.16081300 12.76481760 -0.34203554 -1.89079531 6.96278487 +H 11.27635280 9.46584860 11.71447900 0.00831685 -0.08406840 0.33240237 +H 11.82474980 7.85381980 11.29968680 -0.21429495 0.03476378 0.48538412 +H 8.11636940 10.86249620 11.83507620 -2.27135646 1.58316224 1.02293194 +H 10.43498640 11.22249460 9.56597240 -2.20304220 0.38344992 1.10536259 +H 11.49550360 10.06770000 9.05182780 0.52198531 -1.31561454 -0.28121587 +H 10.85345520 12.60065760 7.55739720 -0.48468570 2.13925893 -0.11820777 +H 11.98134500 11.37713580 7.01609040 0.34875454 0.28845020 -0.23448917 +H 12.26528220 12.88496060 9.73193180 -0.94223006 5.04794066 0.08973752 +H 12.54783760 11.52774100 10.68670140 -0.00357844 -0.44672219 1.80131005 +H 13.31731680 11.69330400 9.23820720 2.28006887 -0.20389219 -1.26453282 +H 10.07069120 9.96719420 7.04357220 0.37368236 -1.23410250 0.22553302 +O 8.82304020 10.36076620 11.51722420 1.77179901 -2.24380267 -1.29737763 +O 9.98578700 10.90864280 6.97990380 -1.13783343 1.35987541 -0.72566385 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=3.0 energy=-141.35190233 stress="-0.001375537965907635 0.00044091930991182766 0.0011502040137621264 0.00044091930991182766 -0.002108425629324974 -7.515756904496207e-05 0.0011502040137621264 -7.515756904496207e-05 -0.001210485969413042" free_energy=-141.35190233 pbc="T T T" +C 8.61387560 8.96693700 11.57065180 -1.25760598 0.95117997 -0.18883156 +C 9.69261580 8.06313600 11.03456520 2.32661265 5.83320738 1.39672314 +C 7.22766400 8.63354180 10.96884340 1.56414281 2.17509229 1.74940660 +C 11.06410940 8.33180780 11.73277580 -3.34533131 -2.80950444 0.42316384 +C 11.61162440 11.84014340 8.58162140 0.86016773 -1.16432280 1.49727563 +C 10.59231220 10.77823160 8.22005240 5.77100037 0.46167887 -5.76447076 +C 12.27419920 11.60229080 9.96878020 -1.38473924 -2.45188902 -2.22402742 +H 8.53853260 8.84845660 12.64460180 0.07571245 -0.15896467 0.81625806 +H 9.40179960 7.13786840 11.12497360 -1.56988566 -5.41411539 0.69219911 +H 9.78977760 8.27660560 10.01791440 0.23387483 0.35355808 -2.19544347 +H 7.27736200 8.77960260 9.95462320 0.10117227 0.20337164 -2.93370136 +H 6.94122240 7.67195420 11.18915040 -0.74981032 -2.60953104 0.59386780 +H 6.48139100 9.31929660 11.33388420 -0.57192113 0.43266574 0.45604766 +H 10.98418900 8.05091200 12.77036760 -0.03312698 -0.03945812 0.82511571 +H 11.36090200 9.28509460 11.65560320 1.02516830 3.80119955 -0.34595817 +H 11.76727580 7.70411040 11.31591620 1.95009761 -1.50718980 -1.09131174 +H 8.33475800 10.89365620 11.63359240 -8.16092846 6.45214762 4.10458810 +H 12.39053380 11.95748020 7.85479920 0.56096171 -0.29958679 -0.91885795 +H 11.15374340 12.77440240 8.61972540 -1.23563454 2.08164498 0.08894450 +H 11.16417880 9.83801420 8.08477780 -0.35645616 -0.05380500 0.20920795 +H 9.92091200 10.67777980 8.89497540 -4.97747204 -0.69121630 4.65316880 +H 12.80047260 10.63901500 9.95791240 0.17845965 -0.10358057 0.01365750 +H 12.93436300 12.33104420 10.23319560 2.03034847 2.33695434 0.68880324 +H 11.52304700 11.51731280 10.70281820 -1.15740074 -0.04345300 1.25556256 +H 9.57580360 11.79944360 6.92361720 -1.96377364 3.04506893 0.08469220 +O 8.93464360 10.39207300 11.33505700 8.43448658 -7.66396061 -4.30615721 +O 10.06403080 11.02790480 6.88011620 1.65188074 -3.11719185 0.42007723 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=3.0 energy=-142.03459245 stress="-0.0004596794513405498 0.00013042683764518954 0.0004810729166770276 0.00013042683764518954 -0.001979538222456629 -0.00018937651820714923 0.0004810729166770276 -0.00018937651820714923 -0.0019313993662289748" free_energy=-142.03459245 pbc="T T T" +C 8.58501480 9.00898740 11.70177540 -1.65650800 0.34555206 -1.86889679 +C 9.69635840 8.27082580 11.10936400 2.63107207 -0.60753836 1.10830411 +C 7.25480680 8.65434220 10.97415940 0.66317706 0.28213295 4.19177899 +C 11.09599760 8.52195900 11.76267600 -2.76864909 -2.87399085 -1.86606742 +C 11.46597620 11.92997680 7.70895180 -0.20492454 -5.17151917 -1.91638168 +C 10.76553280 10.92648440 8.65580280 0.63746402 1.16214211 0.04004672 +C 12.82281920 11.32899120 7.19903700 -0.52959436 5.74879504 3.49491498 +H 8.53400000 8.72652820 12.70532920 -0.41444874 -0.40521929 2.27754076 +H 9.53267460 7.20472220 11.09630020 -0.48348649 -0.73082147 0.37850359 +H 9.79783380 8.48579140 10.10281640 0.07279473 0.82708756 -2.57630091 +H 7.28299100 8.86475460 9.98877320 0.15577171 0.80477605 -3.55951846 +H 7.01855840 7.63574140 11.15737120 -0.16190211 -1.41835090 -0.02280488 +H 6.45863260 9.19328480 11.47666180 -0.52993735 0.48515292 -0.01952434 +H 11.07801220 8.18760780 12.72616480 -0.05911538 -0.90924357 3.11294590 +H 11.31337020 9.48536080 11.74862900 1.09426932 4.69743086 -0.07172953 +H 11.85803780 7.97974340 11.28167840 1.12693046 -0.85668558 -1.02350945 +H 8.15705440 10.85908700 11.95891400 -5.46709735 3.56472178 2.83225134 +H 10.81338340 12.02474500 6.84762000 -0.40018261 0.31587256 -0.44383505 +H 11.55525500 12.81697660 8.15846640 0.58001078 3.71575678 1.85895306 +H 10.70855700 9.95709980 8.18660140 -0.16108220 -0.84352552 -0.57942558 +H 11.40896620 10.79410060 9.53019160 0.22281338 -0.03086053 0.48782979 +H 12.75036600 10.47267980 6.75284720 -0.71633396 -5.26509415 -2.77758526 +H 13.29108420 12.05049680 6.55620140 0.39361778 0.48217350 -0.70404597 +H 13.48731960 11.23746220 8.04756540 0.48309359 -0.23385571 0.52970040 +H 9.26393100 11.05296620 9.86439220 -0.68415508 -1.03033495 2.54690317 +O 8.82669060 10.41856140 11.61362220 5.78344409 -3.24763185 -2.87447353 +O 9.48946140 11.40513860 9.03376780 0.39295828 1.19307774 -2.55557397 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=3.0 energy=-158.54056248 stress="-0.0008704433218502749 0.00021963047358929482 -0.0003620540972008172 0.00021963047358929482 -0.0012298540026230795 0.00021646505478704837 -0.0003620540972008172 0.00021646505478704837 -0.001958550430247297" free_energy=-158.54056248 pbc="T T T" +C 9.90512540 8.47732920 8.32834500 5.15602977 2.40575661 2.40346835 +C 11.20430800 8.10187720 7.49650000 -2.77146855 -0.27689663 0.27273309 +C 8.67428400 7.89674220 7.94439680 -1.04537464 -1.31991009 1.21192855 +C 12.50862880 8.61073100 7.98034880 -1.66173175 -3.89921005 2.09127166 +C 10.07381860 11.14599840 11.88282240 -1.93827213 1.69706752 -2.78367231 +C 9.05429740 12.24903360 12.36166540 3.90035095 -0.18273962 -0.62965855 +C 11.19399260 11.68131240 10.95749680 -0.44265109 -0.36044770 3.72353981 +C 8.14322440 11.80627360 13.40513280 -3.44223667 2.58118203 -3.29937211 +H 10.21837960 8.18669740 9.38845140 -0.51154440 -0.02959644 -0.56283802 +H 11.14130300 7.02247340 7.39835760 0.38038990 -0.68362197 0.10724524 +H 10.96669760 8.44545400 6.51098940 0.01687798 0.56377032 -1.18273464 +H 8.46350300 8.12020120 6.97967040 -0.84448526 0.79499653 -3.49283714 +H 8.68445100 6.83033560 8.02967840 0.08187656 -1.10653530 0.15635310 +H 7.87048980 8.25897300 8.53524360 -1.03235059 0.43862286 0.83668797 +H 12.70903860 8.19117620 8.97917920 0.04954422 0.16184593 0.20308032 +H 12.52550520 9.59447480 8.02262620 0.11209686 4.96837059 0.26012916 +H 13.25868400 8.25740980 7.38682700 2.38289338 -0.93668777 -1.92308615 +H 9.50473240 10.23428420 9.13022780 -2.11894145 1.29392611 4.18444042 +H 10.45566100 10.67664500 12.72026560 1.09310405 -1.30900964 2.01970816 +H 9.70802220 13.08134860 12.67648360 0.00089723 0.08498734 0.35416881 +H 8.64145460 12.63341020 11.46961940 -1.22299318 0.37341911 -1.24906346 +H 10.83923040 12.17814980 10.14300820 -1.30515148 1.53284317 -2.49015143 +H 11.82941460 12.34874000 11.53677480 0.27074246 0.35410973 0.18766356 +H 11.79063500 10.89006060 10.63996640 1.23688389 -1.68831144 -0.73876431 +H 8.57950960 11.52497480 14.23929080 2.21400283 -1.43088462 4.34118816 +H 7.55172220 11.04281160 12.98427800 -0.93500736 -1.56076114 -0.28408933 +H 7.40874880 12.62410820 13.58260560 0.26555080 -0.22005628 0.39997450 +H 9.69395040 9.36124100 11.13971840 1.18340520 -2.32052141 0.05396595 +O 9.89301260 9.96733600 8.36184840 1.82232838 -2.38685985 -4.67997582 +O 9.25280200 10.17810060 11.11437120 -0.89476593 2.46115213 0.50869645 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=3.0 energy=-158.69577048 stress="-0.0014484949910461209 -6.873541192044837e-05 -5.374070429077129e-05 -6.873541192044837e-05 -0.001923223557251398 2.7592738170106247e-05 -5.374070429077129e-05 2.7592738170106247e-05 -0.0022411039415911067" free_energy=-158.69577048 pbc="T T T" +C 10.07627560 8.79817660 8.20428380 0.21545809 0.44966594 -1.67500280 +C 11.19745560 8.07854080 7.42668960 -1.42800919 2.18106003 -0.05712591 +C 8.72026500 8.31363640 7.83415560 -0.62330878 1.45865030 1.34766191 +C 12.54385220 8.43082720 7.87981420 -0.15418555 -1.10764662 0.25695993 +C 9.09799580 11.36509700 12.53333600 2.16565808 1.31182290 -0.26573654 +C 9.79428080 10.29228340 11.74850720 -0.39461673 0.08548782 0.99324731 +C 7.67866500 11.12919200 12.76359660 0.13687901 1.29163924 -0.60730909 +C 11.21981140 10.44009100 11.53289980 1.80320145 -0.81041533 -1.38522339 +H 10.21780840 8.58244020 9.20774960 0.51857492 -0.43530991 2.63299603 +H 11.03039440 7.05940600 7.49746800 -0.47979688 -2.47721405 0.28940437 +H 11.05216380 8.32298400 6.38602580 -0.02020169 0.26123645 -0.86564794 +H 8.51220500 8.46173000 6.83535720 -0.38984143 0.56712433 -2.68419550 +H 8.57163480 7.30205360 7.99997820 -0.06955744 -2.47072536 0.60700921 +H 7.91212760 8.82263760 8.38418640 0.12680227 0.16186088 0.17619238 +H 12.73070960 8.15682980 8.87909620 0.10820646 -0.58130800 1.76878554 +H 12.72711900 9.43216540 7.83360980 0.40471195 3.22253692 -0.25052143 +H 13.29568240 7.96706900 7.32200120 1.40326583 -1.01750494 -1.23682788 +H 9.64946600 10.66530720 8.56222720 -3.62048765 2.79548314 3.74035223 +H 9.65364740 11.44821220 13.47325780 0.02247533 0.05870580 0.59150053 +H 9.62365100 9.35306340 12.20693920 -0.47446620 -1.31999150 0.91546905 +H 9.33393400 10.21160540 10.82977800 -1.46496638 -0.11319560 -2.50705210 +H 7.16207620 11.04783400 11.85498220 -0.94989920 -0.10294000 -1.73307325 +H 7.52144300 10.26513600 13.28150380 -0.41117615 -2.76015045 1.67943719 +H 7.23072060 11.90727640 13.31811200 -0.65633919 1.26888788 0.86116047 +H 11.79857860 10.45431460 12.39580240 1.01417459 -0.06016250 2.31102273 +H 11.49469720 11.33363000 11.05614840 0.12373163 1.70440262 -0.99214775 +H 11.72711320 9.66342460 10.91874340 -0.65525755 -0.08237948 0.04797051 +H 8.97331040 13.30339940 12.27002680 -1.95310309 3.46000517 2.39271582 +O 10.18545480 10.22162960 8.01502980 4.00997688 -2.98001323 -4.04947896 +O 9.34917980 12.62558480 11.81197920 1.69209659 -3.95961245 -2.30254266 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=3.0 energy=-157.6007294 stress="-0.0009363655670190142 0.001091236501208594 0.00017587080371907023 0.001091236501208594 -0.0028040761996369285 -0.0002791058390158729 0.00017587080371907023 -0.0002791058390158729 -0.0020671588806147187" free_energy=-157.6007294 pbc="T T T" +C 9.84364000 8.52674360 8.51841640 -1.52884458 0.26824280 -1.64328591 +C 11.05087400 8.04468360 7.68211940 -0.04615770 4.42103185 2.09601061 +C 8.49867340 7.80453080 8.15652500 4.53196155 0.62543073 -1.14820617 +C 12.35488240 8.74547060 8.18666460 -1.15622949 -1.93801982 -0.64648092 +C 9.18065500 11.44081820 12.06919280 2.21212760 -1.66146890 -1.39577801 +C 10.74243180 11.51274460 11.85462680 -5.64141182 8.68181234 -2.15103861 +C 8.83000440 10.81715560 13.37359140 -2.89747783 5.24139040 -0.63520197 +C 11.12610920 12.34844900 10.57733000 -0.33710466 -4.30194865 2.27965238 +H 10.03690480 8.31457560 9.51381720 0.59497704 -0.48742802 2.55539769 +H 11.12569840 7.03378140 7.69801060 0.22456234 -3.37362137 0.11216488 +H 10.86067820 8.39088620 6.71405220 -0.25917394 0.38145083 -2.09685334 +H 8.33599540 8.00732540 7.14830700 -0.72661089 0.64218809 -2.09272376 +H 8.67702600 6.78268000 8.18939440 0.14136988 -2.43665906 0.42296926 +H 7.73096840 8.08647040 8.72843540 -3.12752227 1.19960687 2.43677857 +H 12.58288840 8.44233860 9.18604900 0.25475610 -0.30464564 1.02503760 +H 12.28124900 9.78676180 8.15608940 -0.39745314 1.95027715 -0.03188283 +H 13.16808980 8.46939260 7.55234420 0.95936146 -0.35850926 -0.58213856 +H 9.30465980 10.25252620 9.14984340 -3.42039930 2.92141922 7.75808057 +H 8.76482940 12.40198240 11.92963440 -0.56334638 1.59862853 0.10077195 +H 11.05593500 12.07563520 12.66298200 1.05213088 1.21099145 2.15000874 +H 11.12011740 10.66856340 11.88828200 3.67816927 -8.40107557 0.06015374 +H 9.24127080 9.95295020 13.49179380 2.65485638 -5.64703953 0.74543647 +H 9.12499980 11.48560240 14.16291340 0.33101053 0.44206051 0.74388578 +H 7.74907540 10.74230020 13.45569300 -0.54913397 -0.22664174 0.10880267 +H 10.69458780 13.24249180 10.51782520 -2.09367443 3.89658115 0.01230170 +H 10.89616240 11.78500340 9.73484780 -0.60357525 -1.07060873 -1.92300025 +H 12.14085000 12.46329300 10.57667600 3.11997682 0.48269993 -0.00804464 +H 7.77545620 10.53984840 11.03498840 -1.81620536 -0.20497698 0.10157865 +O 9.64010680 9.96135080 8.41614960 3.98830472 -3.50616655 -8.21069598 +O 8.70908100 10.62743220 10.96024540 1.42075647 -0.04500202 -0.14370032 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=3.0 energy=-157.66776875 stress="-0.0015905104324438286 -0.00037270752315798623 0.0002153820093989977 -0.00037270752315798623 -0.0016910300867123975 0.0005418702899100499 0.0002153820093989977 0.0005418702899100499 -0.0029183047107910966" free_energy=-157.66776875 pbc="T T T" +C 10.08002240 8.67667580 8.33010340 0.45319364 -0.58726331 -2.84931742 +C 11.22726960 8.03778400 7.52927820 0.76253070 2.35257921 2.68346407 +C 8.76410100 8.16432800 7.90202520 -0.20766973 -1.18568931 0.51710963 +C 12.60814120 8.51616520 8.05445320 -3.11293515 -1.20682892 0.11250130 +C 9.98723160 11.02911480 12.25402600 -2.36692577 2.26319598 -1.47024099 +C 9.20428980 11.61096120 10.98988420 2.08859197 3.65339292 3.31515280 +C 10.77478520 9.83808120 11.91154060 -4.33956581 -1.02353762 4.24158553 +C 8.47687940 13.01893500 11.20085700 4.51736946 -5.83392508 6.57371471 +H 10.21618200 8.47887900 9.32823840 0.51138651 -0.63634221 3.01409388 +H 11.12404160 7.01551580 7.58561340 -0.05631654 -2.76444469 0.22981183 +H 11.12780420 8.31171600 6.54063840 -0.38791533 0.75734660 -2.59024521 +H 8.54814260 8.30781980 6.88999740 -0.04399350 0.45037105 -2.10384955 +H 8.63981220 7.10950840 8.07550880 0.13280000 -0.96540374 0.23694362 +H 7.95883660 8.60424280 8.41682920 -1.26189683 0.96631576 1.10043201 +H 12.72797160 8.17277820 9.03919120 0.19464075 -0.39528195 1.88569612 +H 12.70514820 9.54370300 8.02175140 0.15531361 2.42366035 -0.13003675 +H 13.33939400 8.06228900 7.51824580 2.59107018 -1.31811021 -1.95124559 +H 9.50294760 10.52634020 8.60123420 0.05613057 -0.08377124 -0.00028431 +H 10.59061920 11.83223080 12.64546760 0.90559064 0.69649066 0.07994928 +H 9.97633260 11.81462560 10.32541460 1.57827485 0.12248567 -1.94473646 +H 8.56755560 10.91833920 10.64877380 -2.62254328 -2.88645993 -1.39058980 +H 10.09090280 9.07806020 11.62694420 -0.77012071 -1.08902632 -0.71365100 +H 11.43714940 10.00218800 11.24121620 4.69994708 1.11571116 -4.74923255 +H 11.20459540 9.48099600 12.80748700 1.07107343 -0.63255666 1.27413368 +H 9.14185460 13.69701840 11.62585240 1.61129273 1.51109682 0.50181457 +H 7.78938160 12.85138960 11.96163200 -1.89046695 -0.21863223 1.43387854 +H 8.08382500 13.32669620 10.42760060 -4.00423282 3.18034792 -8.02227254 +H 9.27318120 10.47549060 13.97616860 0.93538158 -1.05555618 2.25834268 +O 10.16702340 10.03669560 8.08151380 0.23508040 2.17528779 -0.17355632 +O 8.94385400 10.84800260 13.19289160 -1.43508566 0.21454772 -1.36936580 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=3.0 energy=-157.85582842 stress="-0.0010636277223600341 -2.164728254659101e-05 0.0005110524329029082 -2.164728254659101e-05 -0.0018156916236534814 -0.0007169770018404203 0.0005110524329029082 -0.0007169770018404203 -0.0021946389832129052" free_energy=-157.85582842 pbc="T T T" +C 10.26603520 8.83767220 8.37288120 -0.82586223 -1.32789635 -0.67121926 +C 11.32566260 7.94170380 7.68578260 1.25407239 4.30570937 0.31207595 +C 8.85080560 8.24650760 8.08944260 1.49331318 5.50392900 0.15546561 +C 12.77847200 8.35713160 8.08703820 -4.67811882 1.66221659 2.50977571 +C 9.29020640 11.20410220 11.31783260 -1.24340321 -0.17331529 1.12835158 +C 9.63455880 11.93679060 12.63710960 3.14328574 -2.61183991 -1.77143812 +C 8.49820120 12.06303000 10.33797060 0.80174006 1.97298546 6.41090726 +C 10.57551080 11.09956100 13.56144340 -2.03254096 0.58765602 -1.93415541 +H 10.42110160 8.73670460 9.42130020 0.32088324 0.11632941 1.55413117 +H 11.15916420 6.94416020 7.85293100 -0.62612440 -2.68396989 0.63268211 +H 11.21848460 8.15313920 6.64491940 -0.14732864 -0.06682708 -1.32315966 +H 8.67693220 8.32622040 7.07190440 -0.41356199 -0.05451046 -2.50028771 +H 8.71792200 7.32449980 8.40197700 -0.48781218 -4.76346641 1.73514053 +H 8.10899500 8.90913360 8.53799760 -0.38097416 0.08858814 0.37938906 +H 12.90690920 8.17303280 9.14139760 0.23695555 -0.23493834 0.77680985 +H 12.92438200 9.40504040 7.95143840 0.04810354 1.08627143 -0.29728613 +H 13.44420420 7.86179120 7.57653360 3.87867353 -2.89858807 -2.90975578 +H 9.78467580 10.70539480 8.40024980 -5.25668819 4.11198938 3.65776668 +H 10.18863980 10.85569440 10.84055820 1.00661309 -0.26248295 -0.33757272 +H 10.19723120 12.77632600 12.33428680 0.66894848 1.62251286 -0.35916924 +H 8.78940400 12.23455320 13.11518560 -2.80620541 0.88294470 1.54672262 +H 7.64472880 12.49886300 10.88495580 -0.13157615 -0.13334971 -0.10716013 +H 9.07365000 12.87197240 10.05059680 1.48104047 1.91942190 -0.92911374 +H 8.16794640 11.57694720 9.57992120 -2.24120675 -3.42366073 -5.27541665 +H 11.46112020 10.80477200 13.08089200 1.49445759 -0.33606503 -1.01570730 +H 10.07163500 10.22281940 13.84213060 -0.84076934 -1.53194922 0.60342209 +H 10.82332520 11.63198960 14.40820980 0.60128918 1.39198404 2.16316644 +H 8.30132760 9.57671560 11.01266760 -1.88094619 -4.15661263 -6.27502426 +O 10.37725120 10.21904600 7.99460580 5.59474882 -4.81280068 -4.00769317 +O 8.51279980 10.03922480 11.71472640 1.96899379 4.21973447 6.14835260 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=3.0 energy=-157.40318759 stress="-0.0020761805326675255 0.0011078875555640614 0.0006480752037696942 0.0011078875555640614 -0.001985496223513487 -0.00029972486414152024 0.0006480752037696942 -0.00029972486414152024 -0.0023069072984940164" free_energy=-157.40318759 pbc="T T T" +C 10.01179500 8.72338540 8.43678240 -0.75874016 -3.80374948 1.57415852 +C 11.13147980 8.07426220 7.66425580 1.74875377 2.60816893 1.99652718 +C 8.66168260 7.99840380 8.05996620 2.53191100 1.59356628 0.76563385 +C 12.54182720 8.54138720 8.17776480 -2.76403537 0.32361857 -5.21101506 +C 9.95222000 11.33131720 11.34574080 0.15634708 0.27850923 1.14708392 +C 9.79071760 11.25270040 12.85948660 -4.34994328 -4.10258126 -3.42299536 +C 10.46928540 12.61379340 10.89875780 0.67230578 2.35115965 0.94567105 +C 9.28720180 9.80615840 13.26101220 -5.74505037 7.32994958 2.89185404 +H 10.19512320 8.39836880 9.50614320 -0.08384894 0.40256479 -0.18805871 +H 11.12584540 7.04802020 7.69069340 -0.52605329 -2.83981037 0.51394852 +H 10.99850820 8.30325600 6.66475020 -0.04274503 0.84353580 -2.59157881 +H 8.46161400 8.24202180 7.08313720 -0.58268226 0.42461347 -2.90953351 +H 8.64786840 6.96281760 8.19421000 0.30627863 -1.90718628 0.33626310 +H 7.91010100 8.42949820 8.61362360 -2.11221905 1.00701847 1.66299378 +H 12.71406740 8.28381040 9.10179260 0.86474862 -1.42718896 5.33153080 +H 12.57570680 9.57551720 8.03200280 0.18420546 2.06891490 0.13858030 +H 13.28582600 8.15215180 7.53916740 1.22125055 -0.79526574 -0.84877050 +H 9.45556240 10.40702180 8.89696840 -7.58629968 4.73504882 8.13707989 +H 10.62016620 10.58547640 11.02749320 1.37840423 -1.44712344 -0.36057314 +H 10.62325000 11.45726120 13.30637080 5.35789027 1.28344022 2.75785616 +H 9.08377760 11.97057280 13.11154520 -1.66768808 1.54904362 0.85448867 +H 9.81800680 13.46821400 11.12242580 -0.44995761 0.03923835 0.23282107 +H 11.41342200 12.89901000 11.35438120 0.50532953 -0.11333648 0.47075078 +H 10.65952560 12.68613800 9.87404520 0.19269753 -0.26303587 -2.12327010 +H 9.88640260 9.12498340 13.02247060 5.20652035 -5.88226553 -2.06499127 +H 8.27776620 9.64269880 12.83318040 0.40924228 -0.09356215 -0.12552198 +H 9.10376640 9.83566260 14.36511300 0.28857605 -0.32512057 -0.45927645 +H 8.15945040 11.69553500 10.69262400 -1.31561655 1.50500383 0.22465935 +O 9.98083300 10.08260540 8.33878340 7.64976460 -3.27055024 -8.76819355 +O 8.80266380 11.01573540 10.63398940 -0.68934606 -2.07261812 -0.90812255 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=3.0 energy=-157.42340685 stress="-0.0016519994085785628 0.00020622819339044995 0.0006017712014288306 0.00020622819339044995 -0.0024497849918944468 0.00021256169611933963 0.0006017712014288306 0.00021256169611933963 -0.0024858050032033024" free_energy=-157.42340685 pbc="T T T" +C 9.99525140 8.85807300 8.44221380 -1.31419754 -3.64776275 -0.08010160 +C 11.09866420 8.20530200 7.68300480 1.46343799 0.65160804 0.46349746 +C 8.63394840 8.11426900 8.04016100 1.64805414 12.48467983 -1.89270283 +C 12.49141440 8.58514760 8.13220920 -1.47269911 0.95026977 0.44835131 +C 9.10710600 11.07925880 11.64324460 -3.23247109 -2.38716531 -0.15093331 +C 10.42618300 11.62253240 11.43444060 1.40461002 -2.32003720 3.45939443 +C 8.00427680 11.98815360 11.28900280 -1.59538263 -0.10326053 -0.44614409 +C 11.51904940 10.60200080 11.74517000 -2.12587355 0.33560535 -1.16628442 +H 10.14894880 8.53424880 9.44953520 0.18613812 0.05389098 1.64247190 +H 11.05712100 7.14154940 7.65588120 -0.58065371 -1.24600439 0.38703046 +H 11.01497480 8.47935700 6.68377300 -0.33121591 0.72142787 -2.40592812 +H 8.46739240 8.41179680 7.00898080 -0.17675592 -0.29455690 -0.65480847 +H 8.58675600 7.22185160 8.17574520 -0.16838311 -10.84082336 1.72110247 +H 7.87170420 8.64156800 8.57490460 -1.01050305 0.22770234 0.69948687 +H 12.68131280 8.25663220 9.11028820 0.22515352 -0.64694984 1.88660278 +H 12.62072960 9.64453560 8.15566000 0.01243516 1.20846207 -0.03116005 +H 13.26801580 8.21660040 7.56170860 1.68265355 -1.12167487 -1.74096897 +H 9.35616580 10.55726040 8.76509580 -7.11686492 3.84261829 4.94794389 +H 8.92129660 10.16386640 11.03350680 0.52800315 -0.06822599 -0.28292731 +H 10.51286360 11.96366440 10.50469080 0.42543534 1.53832712 -4.18721281 +H 10.52384700 12.42043240 12.10921400 0.29667117 1.70202883 1.11292638 +H 8.02206540 12.87696360 11.82908340 0.32962281 1.95899259 1.42568617 +H 8.01681840 12.30145940 10.28444020 0.29918855 0.40460126 -1.91948327 +H 6.96601640 11.63979500 11.41585940 0.18795154 -0.66228353 0.22674343 +H 11.46168940 9.77325020 11.08729200 -0.21099060 -1.14491298 -0.95808655 +H 11.47290520 10.23104380 12.70808000 -0.40026983 -0.76504389 2.37920174 +H 12.44933520 10.99089120 11.62431020 3.06274320 1.48062044 -0.47040497 +H 8.05060500 10.33015460 13.16975460 -2.19097138 -0.70924217 -0.04841776 +O 9.99869380 10.22039680 8.32046340 6.94451576 -2.33254306 -5.41072512 +O 8.89983840 10.66113960 12.98559520 3.23061833 0.72965200 1.04585036 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=3.0 energy=-157.73993316 stress="-0.0017976954803908224 -0.00010348704246926933 -0.00010087992665833314 -0.00010348704246926933 -0.003086528436253662 0.0005374259734048918 -0.00010087992665833314 0.0005374259734048918 -0.0011616911742668215" free_energy=-157.73993316 pbc="T T T" +C 10.39392560 8.82172500 8.58927680 0.79980161 -4.30050184 0.01634190 +C 11.41690120 8.03850180 7.72584540 1.46306072 3.04699133 2.48242374 +C 9.03304880 8.43647240 8.24288240 -1.36059889 -0.71569033 -2.23226276 +C 12.87856120 8.41201620 8.13759700 -2.20315505 -7.99402002 -1.41121025 +C 9.32677240 10.61913340 11.86286780 0.43850369 2.51866733 -0.61826856 +C 8.13747080 11.60393960 11.75231420 5.78730083 2.60404302 -4.16118665 +C 9.68361520 10.33425440 13.24393340 -0.67587831 0.82814387 1.43541606 +C 7.80631420 12.05572000 10.28803220 1.11881338 -3.76658899 1.67821835 +H 10.56390260 8.50258380 9.60409260 0.30879573 -0.42761503 1.28641403 +H 11.22564540 7.03524360 7.75110180 -0.38763890 -3.01316169 0.32802158 +H 11.27468340 8.35307320 6.76013780 -0.48404521 0.89569351 -2.88495811 +H 8.75828200 8.70066560 7.20457480 0.33177097 0.18110226 -0.08214196 +H 8.79952520 7.39802500 8.29634920 0.14562627 -1.40477682 0.23186985 +H 8.28802640 8.89003840 8.81198700 -1.37039000 1.24210720 1.48937157 +H 13.03465300 8.03619960 9.10397200 0.39015553 -0.47097509 1.90841309 +H 13.05251500 9.34041580 8.09884600 1.31849607 7.39779909 -0.46674602 +H 13.56893580 7.82506620 7.50167860 0.04669235 0.36981127 -0.02685024 +H 10.46470820 10.60360380 9.28596380 -0.00387040 0.13004049 0.35406004 +H 9.04418720 9.75116340 11.37941360 -0.63164261 -2.33725848 -1.35902682 +H 7.36891860 11.21549320 12.17511780 -5.28107527 -2.79943214 2.92682526 +H 8.43222020 12.48173820 12.29313240 0.14067884 0.87392532 0.66720965 +H 10.00781300 11.20893760 13.79399940 0.12490661 0.68000778 0.14032410 +H 8.87018040 9.91884300 13.81178820 -0.87758583 -0.28898867 0.31755386 +H 10.44411400 9.63450600 13.33954260 1.84678573 -1.65651226 0.00312905 +H 7.63023560 11.15684540 9.67903120 -0.30822967 0.00004086 -0.09916180 +H 8.62859900 12.50717220 9.85797780 1.99580294 1.29650539 -0.93965683 +H 7.00006940 12.67361680 10.26061760 -2.61436372 1.91755568 -0.09789529 +H 11.22727320 10.74873040 11.43848560 8.41968535 -4.85705080 3.62103863 +O 10.58365860 10.10717400 8.45660300 1.04100324 5.11943649 -0.88083769 +O 10.53157280 11.13574700 11.15862260 -9.51940598 4.93070126 -3.62642778 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=3.0 energy=-92.92405122 stress="-0.0008036579508675353 0.00010999570066875863 -0.0005798223915763682 0.00010999570066875863 -0.000339357904079585 -1.637080435420619e-05 -0.0005798223915763682 -1.637080435420619e-05 -0.00246177934991373" free_energy=-92.92405122 pbc="T T T" +C 9.35515560 9.79376140 10.81837400 -1.32254813 -1.21867628 -2.50127488 +C 10.46780360 8.95185300 10.28061260 -0.04129186 -1.06699695 2.24091022 +C 7.97008640 9.24458780 10.40405020 1.58214196 -0.29494805 6.07338083 +C 11.81127200 9.36157680 10.71619980 2.17167553 0.99967562 0.75175716 +H 9.43797820 9.85854640 11.84121420 0.07883165 -0.00471884 3.00433256 +H 10.31206680 7.90876260 10.56898040 -0.24550683 -0.30174483 0.19015994 +H 10.46230340 8.95157440 9.26205640 -0.36561370 0.11213274 -3.36200575 +H 7.86626040 9.18879380 9.44111260 -0.48645351 -0.35670441 -5.86742935 +H 7.83397140 8.25955480 10.87067880 -0.06837991 -0.18356428 -0.11139739 +H 7.21011420 9.86653720 10.82167420 -0.89877069 0.74609603 0.36894255 +H 11.97328000 9.29614840 11.79873060 -0.20652845 -0.11224200 0.31555977 +H 12.06083400 10.40936240 10.47218640 -0.26899612 -0.02346752 -0.13320348 +H 12.65121100 8.79266780 10.28554160 -0.27988659 -0.24650702 -0.19685038 +H 8.92783280 11.68947780 10.62049620 -1.29647593 1.19982279 0.79653722 +H 10.44463360 11.39138980 8.54149340 -1.02684554 -0.15139767 2.26262989 +H 10.46818180 11.44129500 7.15823160 -8.77289008 0.15177309 -11.22800498 +O 9.53078380 11.06142620 10.27469320 1.64957112 0.77741138 -1.62999483 +O 10.99259560 11.43423320 7.78363140 9.79796707 -0.02594382 9.02595092 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=3.0 energy=-92.65310464 stress="-0.0010297747193291215 0.000880026684758375 0.0004410363506909562 0.000880026684758375 -0.001359504334117918 -0.0003118637817536677 0.0004410363506909562 -0.0003118637817536677 -0.0011969392606930244" free_energy=-92.65310464 pbc="T T T" +C 9.32052460 9.81618780 10.70905500 -1.77206228 -0.86962273 0.55357363 +C 10.44551220 8.88552720 10.28904800 -0.31481623 0.51256230 -0.63783196 +C 7.87316120 9.22575980 10.47615160 5.70686788 -1.18207359 -0.83975720 +C 11.81042960 9.37000800 10.67375680 -0.94213543 -1.33403350 -0.85562173 +H 9.40795200 9.93736080 11.78042720 0.19976303 0.31399346 0.93659303 +H 10.29070940 7.89119820 10.69338200 -0.36838103 -0.40624450 0.31806557 +H 10.39891380 8.78068440 9.20792680 -0.04634303 -0.12741861 -0.61813355 +H 7.83460700 8.99553920 9.46875960 -0.47590625 -0.28114558 -2.57932181 +H 7.82133980 8.30674140 10.94726780 -0.30193588 -2.08564728 1.47152102 +H 7.15925900 9.82884960 10.75702520 -3.94870449 3.43077256 1.60183305 +H 11.92035380 9.45479600 11.68706860 0.14756982 0.17810457 3.14862521 +H 12.03959420 10.28728760 10.28508480 0.44836559 2.76173666 -1.32352696 +H 12.58329380 8.72894240 10.35400060 1.05212489 -1.22084058 -0.63595930 +H 8.81971120 11.58604460 10.30757640 -12.07798171 10.07264768 4.53354161 +H 10.47183340 11.31801800 8.51596300 -0.14481060 0.01970951 0.21621668 +H 10.64479240 11.03507580 7.02655580 -0.70388755 -0.65172911 -1.23452187 +O 9.40853080 11.08678980 10.09172920 12.73261070 -9.78521357 -5.11346193 +O 11.07881020 11.43957000 7.75926960 0.80966256 0.65444232 1.05816652 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=3.0 energy=-93.11508882 stress="-0.0007429410868607278 0.000432339207180622 0.0001181891731171615 0.000432339207180622 -0.00011579863143138433 -0.0003505762365447194 0.0001181891731171615 -0.0003505762365447194 -0.0015830301460356948" free_energy=-93.11508882 pbc="T T T" +C 9.32167560 9.80120820 10.86522900 -0.76674431 -0.82222629 -8.99246941 +C 10.53123920 8.96017520 10.29961920 -4.24936590 -1.49039347 1.24323785 +C 7.92484940 9.19350160 10.36767440 3.36418127 -0.32000780 5.49031403 +C 11.81413500 9.42090280 10.68824360 1.12711866 2.45643838 1.16433836 +H 9.41221120 9.92192600 11.82457440 0.20108074 0.78515763 5.84996878 +H 10.30050720 7.91021900 10.64816520 0.36467223 0.52910198 0.04495716 +H 10.39730800 8.87140440 9.25431240 -0.11301890 0.20587975 -1.60695331 +H 7.80085340 9.08425400 9.38783220 -0.14080160 -0.36218705 -4.29707229 +H 7.83031000 8.25540940 10.91800640 -0.15925795 -0.61252520 -0.21337184 +H 7.20591120 9.79163900 10.80960160 -1.99770165 1.55548559 0.64890558 +H 11.93916240 9.42508860 11.75755500 0.10044850 0.04948300 0.92290393 +H 12.00556940 10.44506520 10.34555360 -0.01363159 0.17633565 -0.05151178 +H 12.57860120 8.84699440 10.30689640 2.02807737 -1.56964540 -1.05556469 +H 8.79562580 11.67688160 10.45995800 -3.82194990 3.29150717 1.87934472 +H 10.47865280 11.39092560 7.01701520 -1.62475275 0.94533842 -2.39820955 +H 10.44178720 11.18124800 8.48586240 -1.23186146 0.17792222 1.81915390 +O 9.42709140 11.12537780 10.15698800 4.10848943 -3.89388004 -1.05579195 +O 10.98978060 11.10247240 7.72530680 2.82501780 -1.10178454 0.60782048 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=3.0 energy=-93.17555525 stress="2.4858102086219135e-05 3.9607075260101064e-05 0.0004072668153615839 3.9607075260101064e-05 -0.0021441795838243204 0.0007746777626678 0.0004072668153615839 0.0007746777626678 -0.0008742514975038138" free_energy=-93.17555525 pbc="T T T" +C 9.37758100 9.88910700 10.75740300 -0.91742330 -7.83847902 1.88824144 +C 10.49744980 8.90771500 10.25353060 1.22610794 3.06585483 1.62409847 +C 7.98150240 9.23790420 10.42629440 2.42181188 2.10935527 -1.91873788 +C 11.94930500 9.33312160 10.69587220 -5.12495998 2.82600340 1.23376558 +H 9.42176680 9.88344240 11.84204000 0.22691589 0.06252539 1.06207742 +H 10.33447260 7.98268440 10.65841000 -0.79145105 -2.74627736 1.06970328 +H 10.44139460 8.85292680 9.21381020 -0.10924181 -0.12800219 -2.15053739 +H 7.90445020 9.16112680 9.34152980 -0.10019490 -0.15779530 -0.39783650 +H 7.82288440 8.32308120 10.85239720 -0.20070175 -2.68284696 1.31721450 +H 7.23504020 9.88917920 10.74405820 -1.75239576 1.42249689 0.74290510 +H 11.96017180 9.44721940 11.76922020 0.15583080 -0.29514825 0.79859087 +H 12.09249580 10.32975400 10.34254060 0.52770999 0.96426788 -0.63915393 +H 12.64735840 8.72268080 10.37459220 3.62052777 -3.18415812 -1.66475860 +H 8.83028820 11.64865240 10.41121080 -0.21076626 0.29346749 0.06923830 +H 10.33141800 11.19634960 8.47255020 -0.54670593 -0.11811378 1.22527029 +H 10.90409040 11.89492540 7.32598640 1.12508339 4.71677784 -1.90641881 +O 9.56891360 11.04448920 10.25613220 1.01297996 6.30526792 -3.01541065 +O 10.73066800 11.06706360 7.61441640 -0.56312693 -4.61519594 0.66174849 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=3.0 energy=-92.59163698 stress="-0.0016941103962962035 -4.5322069400652194e-05 -9.048185332252229e-05 -4.5322069400652194e-05 -0.0012587923727116718 0.00032448829501731803 -9.048185332252229e-05 0.00032448829501731803 -0.0008722418376709346" free_energy=-92.59163698 pbc="T T T" +C 9.36375720 9.76752540 10.91025080 -0.96492932 -3.15899234 -8.04819740 +C 10.52033980 8.86832580 10.33412560 -3.45698272 -0.27033119 0.10956153 +C 7.95502340 9.13960200 10.50291500 3.38465341 4.42148926 -2.82725618 +C 11.81023060 9.31583220 10.71167380 3.05776338 -0.74108918 2.00574946 +H 9.42951100 9.84472660 11.86173580 0.54799815 0.61726812 6.92824416 +H 10.30546220 7.88058500 10.69779160 -0.02759006 -1.00729340 0.37883581 +H 10.41505820 8.79659500 9.25365040 -0.23289361 0.19828625 -0.46168924 +H 7.88576960 9.10364360 9.39828060 0.23449504 -0.24489649 0.21864956 +H 7.80775700 8.26355160 10.90873660 -0.90310461 -4.86513236 2.27194886 +H 7.24586680 9.84178760 10.78394820 -1.92648100 1.35241121 0.90635041 +H 11.97438460 9.35938560 11.80440080 -0.19863040 -0.11954598 0.07587958 +H 12.04799260 10.27095200 10.38894320 0.34249034 2.33228942 -0.92349658 +H 12.63109160 8.69273400 10.34922600 0.13465270 -0.37718846 -0.21872507 +H 8.87152720 11.56608900 10.41361880 -3.04226001 2.59561737 0.77781740 +H 10.26575660 11.09804260 8.45174320 -0.56566131 0.00039357 1.11037093 +H 11.50659760 11.12727360 7.71499040 11.39558378 1.33231132 1.54569858 +O 9.55140660 10.98458160 10.26142400 3.05263310 -0.70401247 -1.22029097 +O 10.68639900 11.03183400 7.59715020 -10.83173687 -1.36158465 -2.62945084 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=3.0 energy=-93.06986669 stress="-0.001966507068631918 0.0005481231148919784 0.00011534735783856472 0.0005481231148919784 -0.0006132117815509195 -5.3183799397505225e-05 0.00011534735783856472 -5.3183799397505225e-05 -0.0009700646794009192" free_energy=-93.06986669 pbc="T T T" +C 9.32233240 9.79634500 10.73727400 -0.28352510 -0.65301967 -3.49175676 +C 10.44102780 8.88757020 10.17546600 -0.38304352 1.15853810 3.39028646 +C 7.96037380 9.20889900 10.47698020 1.99986115 0.16603617 -2.40194084 +C 11.78978680 9.37327580 10.60046060 0.21783249 1.24322590 0.77898280 +H 9.43697800 9.91806060 11.74253040 0.61021595 0.41151967 3.30965704 +H 10.29553440 7.91709720 10.61836620 -0.29238953 -0.87405932 0.13196952 +H 10.35298920 8.82198020 9.15749380 -0.27332805 -0.18921126 -2.92992397 +H 7.79443360 9.03650540 9.40818860 0.11603738 -0.01937231 -0.23950335 +H 7.82675900 8.31307820 10.95912920 -0.17575851 -2.58760449 1.37168875 +H 7.21358960 9.81648780 10.79424620 -2.53383105 2.27029484 1.13937250 +H 12.00316800 9.34253960 11.68223560 -0.44195492 -0.09977593 0.06357537 +H 11.98343160 10.40761420 10.30771940 -0.16061430 0.36714424 -0.11730023 +H 12.57272860 8.83007900 10.16608280 1.37237831 -1.20731966 -0.91913006 +H 8.76828920 11.61786740 10.31184040 -4.65268098 3.53027340 1.53046038 +H 11.70043320 11.03713060 7.74175840 11.56389939 -1.24671142 2.35470091 +H 10.43532480 11.15139880 8.37512940 -1.48096447 0.13470196 2.23179816 +O 9.44323900 11.08960760 10.09704600 4.93803154 -3.56446388 -1.63586090 +O 10.89253420 11.12631220 7.56440180 -10.14016577 1.15980367 -4.56707579 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=3.0 energy=-93.01031774 stress="-0.000555382501809129 0.0004313083720164094 0.0003874855755228856 0.0004313083720164094 -0.0011978763109411115 0.0003240508151596666 0.0003874855755228856 0.0003240508151596666 -0.0012348986087514378" free_energy=-93.01031774 pbc="T T T" +C 9.33165720 9.74455320 10.89326300 0.21733738 -0.18421307 -3.57996088 +C 10.44318500 8.79653840 10.35682540 1.41500605 5.74836904 0.17652980 +C 7.98815120 9.22632120 10.48532200 -0.90252468 -0.35921555 1.13145259 +C 11.87491260 9.40300240 10.70012880 -3.85155341 -7.65397454 2.52625238 +H 9.40758960 9.82311920 11.92027940 0.24925966 0.33443550 2.63356053 +H 10.29372560 7.87905620 10.72811260 -0.37457300 -3.70209263 1.63846434 +H 10.37051640 8.76910800 9.30431540 -0.34567205 -0.17846925 -1.63704225 +H 7.85806520 9.11820580 9.43384980 0.19295205 -0.01359430 -1.25289127 +H 7.77741200 8.24125280 10.92486180 0.10237375 -0.12946989 0.13754574 +H 7.17179060 9.86894220 10.82808080 -0.18097537 0.26981247 0.18061234 +H 11.95079640 9.42533740 11.74694200 0.21048612 0.28653936 1.87197602 +H 12.04036860 10.24660600 10.33652000 1.24938659 7.59307056 -3.44139881 +H 12.57253840 8.69439180 10.39214340 1.67494364 -1.27070913 -0.81304608 +H 8.81730940 11.57787800 10.44819240 -5.81347774 4.04528493 1.45881375 +H 10.32780560 11.27661340 8.53836860 -1.37503762 -0.45914010 3.21625517 +H 11.24932820 10.72482620 7.52856860 1.64890519 -1.89078248 -0.55749127 +O 9.51275700 11.07959440 10.28073100 6.17151093 -4.80347542 -1.01795574 +O 10.66697700 11.42576360 7.69569380 -0.28834749 2.36762449 -2.67167637 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=3.0 energy=-93.35295369 stress="-0.0010651394533193778 0.00021563989607306097 -3.197299806710549e-05 0.00021563989607306097 -0.0011882498254464607 9.422733301689182e-05 -3.197299806710549e-05 9.422733301689182e-05 -0.0009166111719110663" free_energy=-93.35295369 pbc="T T T" +C 9.26667060 9.69330040 10.81620400 3.17014366 0.63087363 0.43254578 +C 10.52107820 8.85808340 10.33135900 -5.01484970 -0.13986287 -1.44868234 +C 7.93385960 9.17952500 10.49742880 3.19188997 -1.04503913 -1.03249009 +C 11.79100520 9.30445580 10.69828700 4.45736042 1.09077525 1.74550514 +H 9.42619080 9.81324560 11.89175020 -0.24508965 -0.13772447 0.63128852 +H 10.30668740 7.88403160 10.67099220 -0.15542412 -1.77612224 0.64910776 +H 10.39380260 8.79358340 9.25055000 0.09925729 0.02775644 -0.58642734 +H 7.84715800 9.07425020 9.47342980 -0.33968334 -0.22416691 -2.61274307 +H 7.81553940 8.24953280 10.91011460 -0.42442610 -2.71157030 1.26604445 +H 7.22152100 9.76923540 10.83095280 -3.72286616 3.11609718 1.76586147 +H 11.95673340 9.36422060 11.79646560 -0.20979464 -0.06908306 -0.09910005 +H 12.05730660 10.29033220 10.33513880 -0.07724962 0.56361199 -0.31781513 +H 12.62576600 8.65560220 10.34340540 -0.43735658 0.03432796 -0.00476647 +H 8.87144740 11.56237900 10.53070240 -3.99481938 3.59378679 1.68077078 +H 10.31188900 11.24241660 8.51711920 -1.17473827 -0.08119062 2.13710093 +H 10.30882000 11.75508060 7.12932020 -2.12255657 2.28749859 -2.68216701 +O 9.50777900 11.00157140 10.26510480 3.69073497 -2.91252757 -2.10052078 +O 10.78563040 11.24902000 7.70919000 3.30946779 -2.24744065 0.57648747 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=3.0 energy=-93.66569586 stress="-0.0003619876500946631 4.223457583984239e-05 0.00011135556946956045 4.223457583984239e-05 -0.0007192804619908732 -2.000505411444336e-05 0.00011135556946956045 -2.000505411444336e-05 -0.0012937675241853086" free_energy=-93.66569586 pbc="T T T" +C 9.34602000 9.79072280 10.83616800 -0.83667424 -1.02576438 -1.73903511 +C 10.46660820 8.84690880 10.29375360 -0.40246566 2.84289169 5.97808642 +C 7.92865960 9.25644580 10.50851640 2.47309412 -1.67641933 0.02981522 +C 11.80503340 9.31185080 10.76968900 0.56402114 -1.70907958 0.52850517 +H 9.40822120 9.86698960 11.88910980 0.43773373 0.13616703 1.67782633 +H 10.29288040 7.92768500 10.74183360 -0.62307082 -2.26479953 0.74271855 +H 10.40940360 8.77948540 9.32779780 -0.33959615 -0.39264565 -5.91523528 +H 7.88284260 9.10591500 9.45119760 -0.28888008 -0.05076039 -1.11565920 +H 7.78610680 8.26107080 10.96859260 -0.04738351 0.20278726 0.08650111 +H 7.17925860 9.89870380 10.81994580 -1.75054863 1.49843914 0.76465199 +H 11.93775500 9.41231460 11.83751220 -0.43849536 -0.13136114 0.79046088 +H 12.07880180 10.21914740 10.38693060 0.59484734 2.78882543 -1.29744976 +H 12.60361300 8.64465660 10.46750500 0.35084628 -0.57804922 -0.27537053 +H 8.82400640 11.62443740 10.45433260 -3.38795428 2.57936846 1.01550692 +H 10.69447520 10.89552960 7.24382260 -0.94008797 -1.64873429 -2.01309925 +H 10.50481060 11.33159780 8.64824620 -0.75686143 -0.06697368 1.30134061 +O 9.51991400 11.08467660 10.25563100 3.69791867 -2.24041371 -1.27399866 +O 11.04623560 11.47165280 7.87570340 1.69355684 1.73652187 0.71443458 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=3.0 energy=-92.68195339 stress="-0.0008921944880747571 0.0007384181148575651 0.0008928748063279691 0.0007384181148575651 -0.0012425932160999363 9.097199279266877e-06 0.0008928748063279691 9.097199279266877e-06 -0.001640906199646875" free_energy=-92.68195339 pbc="T T T" +C 9.32359440 9.87401120 10.73957400 -0.41750076 -3.56835555 0.31571945 +C 10.45844580 8.91847360 10.24718540 0.74580142 3.65395500 1.77205720 +C 7.93564560 9.18029940 10.47142220 2.95714455 1.67536364 -1.56730276 +C 11.86257380 9.40336900 10.68733240 -1.98066593 -0.63742142 -2.44903207 +H 9.40285860 9.90793140 11.81978580 0.24387555 0.37302878 0.88126023 +H 10.30989420 7.98835320 10.64337680 -0.73385652 -2.75556455 1.16366934 +H 10.39739640 8.86345900 9.22048920 -0.07348278 -0.17924989 -2.72455266 +H 7.82128240 9.09164800 9.41219280 -0.15439122 -0.29954543 -1.11968300 +H 7.82148720 8.26218240 10.92045080 -0.00686617 -2.36649104 1.23057869 +H 7.19920820 9.80843940 10.79452480 -2.42208127 1.87173729 1.10312612 +H 11.94033000 9.41363240 11.69626080 0.23057111 -0.08771255 3.59509084 +H 12.00669120 10.38494440 10.35263100 0.42311405 1.74790186 -0.72232338 +H 12.62516000 8.79020100 10.29131760 1.09313780 -0.89701965 -0.63698444 +H 8.83393200 11.62407600 10.43124500 -9.24487880 7.79351824 3.91636178 +H 10.40903220 11.20291660 8.51187480 -4.92966446 0.58401837 6.01815351 +H 10.45207340 11.39522940 7.00753760 0.23481441 -0.16162857 0.75566847 +O 9.43878120 11.12386320 10.17477560 9.29383070 -6.39954165 -4.63187728 +O 10.93963800 11.15081820 7.82555540 4.74109831 -0.34699290 -6.89993002 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=3.0 energy=-134.85180575 stress="-0.0006252097159549316 0.00035781834696460953 0.0002091578953590483 0.00035781834696460953 -0.0014896438501320068 -1.4384444074893845e-05 0.0002091578953590483 -1.4384444074893845e-05 -0.0009532344625259933" free_energy=-134.85180575 pbc="T T T" +C 9.52550360 9.72314420 12.20666800 1.03103570 -2.17024734 1.34999760 +C 10.95414080 9.14419040 11.88458700 -4.33625579 -1.63463151 1.05928450 +C 8.38387400 8.66515780 12.13956780 2.35127771 1.78492121 -1.06310304 +C 12.03874520 10.00614040 12.10344720 2.71921986 2.49370906 0.49577094 +C 9.16813780 9.93066880 8.19244160 2.35112138 -3.61575885 -5.10212351 +C 8.44994960 9.81686240 6.79233240 -0.80346781 1.87916699 5.06341960 +H 9.57530440 10.06424460 13.23973580 0.01314847 0.30913600 0.72327397 +H 10.99467480 8.22217160 12.44045360 0.27232235 -0.70182956 0.74954339 +H 10.86285980 8.80352200 10.90879420 0.09584931 -0.58861209 -2.53332112 +H 8.33279240 8.32418120 11.14428600 -0.00279220 -0.85719210 -1.61097251 +H 8.51588580 7.87246740 12.79354200 0.36225086 -1.72324662 1.49788875 +H 7.48243480 9.13813820 12.30829680 -2.30257637 1.16128516 0.72155723 +H 12.08759220 10.36951560 13.13373800 0.02931460 0.10848860 0.34836407 +H 11.99054960 10.89414420 11.46461340 0.01714578 0.19628385 -0.12895714 +H 12.99926720 9.53353980 11.89814780 0.33793393 -0.16914132 -0.09420495 +H 8.63583080 11.35185140 11.69063260 -0.59080429 0.49135290 0.24824061 +H 9.37039560 8.92715880 8.55326240 -0.02709857 -0.25610472 0.43236042 +H 8.73304560 10.48644900 8.87904360 -2.37588265 2.85912643 3.24109309 +H 8.32858120 10.77962440 6.44141420 -0.10081577 2.33220390 -1.15466079 +H 8.88335920 9.22689540 6.12494920 2.22816753 -2.78453878 -2.80600188 +H 7.47413840 9.49302300 7.02379640 -1.54271746 -0.83442087 0.15039482 +N 10.53474560 10.51437080 7.96488320 -0.08012997 -0.13019634 0.72572349 +O 9.33400380 10.78427960 11.36522500 -0.02790990 1.30929216 -1.80370802 +O 10.60035700 11.58613120 7.38998720 -0.25661240 1.47523049 -0.94061616 +O 11.51612020 9.92921580 8.41225360 0.63827572 -0.93427667 0.43075663 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=3.0 energy=-133.9494017 stress="-0.0021153312225388327 -0.0002206429275091317 -0.00038167835060198135 -0.0002206429275091317 -0.0016603644975618909 -0.00043861906413857467 -0.00038167835060198135 -0.00043861906413857467 -0.0015002182461006238" free_energy=-133.9494017 pbc="T T T" +C 9.67259260 9.73621540 12.79356540 -0.36919928 -2.47410722 -1.96917022 +C 11.02825400 9.11007900 12.33647860 -1.34783640 0.05455760 3.12536373 +C 8.47520880 8.72472940 12.88275840 5.98444454 -1.43706889 -0.60273702 +C 12.16359720 10.07762620 12.32500140 -2.26298146 -0.06719992 -3.12779283 +C 10.03722180 10.33081520 8.42733340 1.17503036 1.60396002 -1.46599459 +C 9.05169640 9.27753160 8.57792460 4.88268173 -1.10292293 2.71709973 +H 9.80730620 10.20988940 13.70880120 0.32883732 1.06840482 2.25039529 +H 11.20336160 8.27754540 13.03958200 0.26058157 0.01358145 0.17097584 +H 10.86482080 8.62847400 11.43708820 -0.32640109 -0.90601883 -2.45816910 +H 8.39477280 8.19165500 11.96607260 -0.21835240 -0.42895528 -1.20465715 +H 8.74585440 7.98995920 13.61673300 -0.04500301 -0.68386169 0.83900556 +H 7.63857260 9.16523440 13.12479480 -4.70581588 2.53829254 1.35183576 +H 12.30860960 10.50658960 13.22136680 0.60127825 1.70519064 3.47169647 +H 11.96538900 10.85215800 11.57085740 -0.02265825 0.22623185 0.09878604 +H 13.01586280 9.59846800 12.01184840 2.49588304 -1.26527556 -0.68380015 +H 8.58732700 11.17257280 12.01992760 -0.08244972 0.04486502 0.05804534 +H 11.03503660 10.15095840 8.71113540 1.51034356 -0.91189920 0.65994233 +H 9.82219800 11.21759960 8.93939720 -0.74310642 1.67386890 1.08404198 +H 8.17722040 9.50720360 8.25748320 -5.96072195 1.58612980 -2.13785344 +H 9.40640920 8.41391160 8.12267080 0.48115840 -1.97552892 -1.15455885 +H 9.03650120 9.05846180 9.63948300 -0.29228560 -0.05867969 0.62552030 +N 10.27917180 10.90149300 6.95887660 -7.09488368 -7.30944384 4.74153821 +O 9.37957100 10.65835900 11.79507620 -0.28472768 1.61773638 -1.33327062 +O 9.47169760 10.41754960 6.20557160 -2.06222129 -0.96307531 -3.12278246 +O 11.08608420 11.65121100 6.74884460 8.09840532 7.45121827 -1.93346018 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=3.0 energy=-132.99045795 stress="-0.0033445388295108 0.0010808664522487582 0.0007542448031707043 0.0010808664522487582 -0.001323825708392212 -0.00022574819486468443 0.0007542448031707043 -0.00022574819486468443 -0.0012415185468171326" free_energy=-132.99045795 pbc="T T T" +C 9.60342260 9.66727960 12.14804260 1.74576468 1.79637752 -1.68253640 +C 11.04994320 9.13817260 11.77633340 -2.76532174 -1.23633051 -0.03664253 +C 8.42586720 8.77486920 11.95803780 5.87900084 -2.76630288 -3.50043175 +C 12.24580240 9.98659640 11.93964280 -5.04262356 3.77509604 2.46695468 +C 10.00584020 11.29420740 7.88018180 -0.62688144 -1.02940065 1.83204708 +C 8.64481960 11.84630940 8.17046840 1.34078893 -1.87453808 -5.38687514 +H 9.68870440 9.96512020 13.14708280 -0.03071027 0.60537706 2.22852791 +H 11.11246040 8.21850260 12.34416780 0.28134855 -0.62176768 0.56042798 +H 10.93440420 8.77584640 10.77570500 0.15381758 -0.25072958 -1.24803897 +H 8.43204660 8.45005900 10.88533880 -0.32312057 0.21655214 0.44563296 +H 8.59718340 7.88953700 12.51232500 0.00587505 -1.29054676 0.93512753 +H 7.58746300 9.17802660 12.19729640 -5.62479854 2.79834770 1.62838982 +H 12.25473380 10.34937020 12.99380160 0.41824802 -0.15448932 -0.23195630 +H 12.07490840 10.89000120 11.36039600 0.31177469 0.41308908 -0.40687594 +H 13.08062780 9.54842860 11.70168620 4.84687548 -2.56853582 -1.37833839 +H 8.73969560 11.29210180 11.63351000 -13.71067257 7.15326217 5.04615566 +H 10.77666780 11.71381360 8.47434980 0.90210005 0.67495726 0.92641588 +H 10.33852320 11.35537780 6.90593120 0.50460626 0.33898351 -2.61749394 +H 7.91335220 11.35521140 7.52149040 -0.23050459 -0.15163925 0.10371614 +H 8.40571660 11.76009300 9.10567320 -1.46351062 -0.57447314 5.64210851 +H 8.67128640 12.82875400 7.87157600 -0.05976450 2.83706315 -0.61268042 +N 10.16599720 9.78296180 8.17060320 -6.86413088 5.19129509 -0.58095410 +O 9.41683440 10.93787400 11.38685400 13.87835838 -7.85608536 -4.85187534 +O 9.13691880 9.17678240 8.32479320 -2.98820609 -1.83842479 0.43458307 +O 11.21371780 9.35298080 8.21436300 9.46168687 -3.58713689 0.28461202 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=3.0 energy=-134.59077747 stress="-0.0005760995435940892 0.00037505566627227125 -0.00017587268865482624 0.00037505566627227125 -0.001895237391795051 -0.0003076378806188607 -0.00017587268865482624 -0.0003076378806188607 -0.002085420100769954" free_energy=-134.59077747 pbc="T T T" +C 9.50792480 9.44312860 12.38509440 -1.98593069 -1.03149394 1.05920913 +C 10.77170120 8.81370480 12.05782020 2.65565552 0.02898091 0.01650618 +C 8.33653860 8.44504300 12.47748080 2.47608318 2.30486075 -2.67205409 +C 11.99308280 9.78870960 12.01179460 -1.13578813 -2.64059736 1.43690756 +C 10.36538640 10.04451060 8.21130440 1.42913508 5.12408172 1.81355186 +C 10.19376840 8.77189980 7.78308780 -1.56986513 -5.55347480 -0.66023593 +H 9.59168780 9.93695900 13.32630100 0.19926686 0.52819838 1.53496962 +H 10.98327200 7.99772060 12.74235200 0.09277483 -0.26631327 0.51943410 +H 10.71045540 8.34029460 11.10961200 -0.28713565 -0.63957691 -1.41763933 +H 8.22488400 7.96395580 11.55031000 -0.06895153 -0.96398197 -1.59419748 +H 8.48896340 7.78615100 13.19456780 0.78689463 -3.42117193 3.57141982 +H 7.46707380 8.92796920 12.65674540 -3.08099692 1.88550102 0.75692767 +H 12.11678460 10.19201580 12.98161920 0.15664478 0.84847580 1.37689385 +H 11.85757800 10.54540140 11.33787860 -0.39560980 2.12470471 -1.96895292 +H 12.89685400 9.25677900 11.82003020 0.90990563 -0.61794586 -0.47503709 +H 8.45645140 10.94455480 11.61151700 0.74997033 -0.67281668 0.03892442 +H 11.38089980 10.34364260 8.42463600 0.90774594 -0.04026404 0.25908862 +H 9.84754040 10.32597080 9.08531080 -0.86788176 0.11982268 1.68421959 +H 9.17583900 8.50865960 7.53845780 -0.86365256 0.06048367 -0.03592300 +H 10.71344020 8.49900560 6.92429620 1.34848026 -0.31761676 -1.85194865 +H 10.47734960 8.02850620 8.52859920 0.21575562 -0.04406250 0.48519915 +N 9.96311720 11.10295460 7.29208340 -0.44251809 1.23913503 -1.65434028 +O 9.26078780 10.39149680 11.43132700 -1.08506748 2.52233722 -2.24056173 +O 9.55450820 10.80528140 6.18617320 -0.84006026 -1.95906463 -2.11336636 +O 10.04617280 12.29151220 7.56610040 0.69514532 1.38179877 2.13100528 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=3.0 energy=-134.14793341 stress="-0.0016306565556395865 0.0005231960316469 0.0001391691447155587 0.0005231960316469 -0.0015482901371768663 -0.00025912148174569093 0.0001391691447155587 -0.00025912148174569093 -0.0010380182736467504" free_energy=-134.14793341 pbc="T T T" +C 9.71583840 9.80401500 12.11445840 -0.96984722 -0.84832627 -2.29903824 +C 11.02472480 9.06305880 11.75374820 -0.02507877 2.09194007 2.67925923 +C 8.41901500 8.92056500 11.96277240 6.66323005 -2.92192967 -0.34937789 +C 12.26585900 9.99742480 12.04816020 -3.07548996 -1.45094770 -4.31373497 +C 10.53051360 10.68653640 7.72121680 -1.29356942 2.10859422 -0.74315028 +C 11.37948640 9.65900460 7.10272640 -4.88580680 -2.17709860 2.94158688 +H 9.75503260 10.16834300 13.10856100 0.23315987 0.59102899 1.48163449 +H 11.09796900 8.22365760 12.42789000 0.00438137 -0.78674733 0.33696763 +H 10.97396720 8.71088460 10.76531820 0.07209219 -0.44284684 -1.69042331 +H 8.41937840 8.54334400 10.95954980 -0.33297993 -0.18807777 -0.95425959 +H 8.58553140 8.02681520 12.61015180 -0.37962004 0.36575561 -0.07777953 +H 7.60900300 9.39553940 12.20422280 -4.94383466 2.85740331 1.45050279 +H 12.34009320 10.30187480 12.99049380 0.16618626 1.25803944 4.23860956 +H 12.19007980 10.82603920 11.37222960 -0.10820101 1.01315693 -0.32174273 +H 13.10090840 9.48943640 11.73680060 2.53270225 -1.43330675 -0.50749844 +H 8.78634660 11.12761260 11.07101400 -8.43385413 1.97696230 -1.29379330 +H 10.29116180 11.53934060 7.07040560 0.09110213 -0.01582913 -0.28120515 +H 10.93278660 11.14844060 8.57466140 0.96887190 0.65859626 1.59037062 +H 11.52897840 8.89343460 7.83438320 0.59875430 -0.79150506 0.67320327 +H 10.80958200 9.18976420 6.36629800 -0.79106808 -0.92540995 -1.86519670 +H 12.21082160 10.01920460 6.77007700 5.27374187 2.30248304 -2.11810205 +N 9.15786280 10.30655100 8.24116200 2.30836225 1.48437809 -1.26431928 +O 9.61216420 10.93511080 11.19764880 8.64006179 -2.08540239 1.55771603 +O 8.96498240 9.15668360 8.40682160 -0.68815129 -5.52855870 0.71249504 +O 8.35213900 11.16245460 8.48335580 -1.62514494 2.88764789 0.41727591 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=3.0 energy=-134.57553856 stress="-0.0015140968657929377 -0.00014262827021274183 -0.00010301469754164073 -0.00014262827021274183 -0.0012735416954100646 0.0003061536622317439 -0.00010301469754164073 0.0003061536622317439 -0.001214473819389788" free_energy=-134.57553856 pbc="T T T" +C 9.57948040 9.59172480 12.21863340 2.50602733 0.74403828 -0.30734706 +C 11.00142620 8.95229320 12.05613060 -1.88628747 2.38822611 1.64109395 +C 8.48091020 8.62598900 12.10276340 -0.96525788 3.24199127 -0.97435787 +C 12.12078660 9.90500140 12.17443280 0.05370202 1.81323233 -0.86298611 +C 10.60530420 9.92249880 8.20446660 1.07046435 -5.31306687 0.50363957 +C 10.48330360 8.70653560 7.21509020 4.45424368 1.96298758 2.87414699 +H 9.57817780 10.09106640 13.17460780 -0.09818899 0.24208405 1.03640786 +H 11.07342840 8.26017740 12.82307840 0.18429095 -1.90643864 1.74975141 +H 11.01999100 8.45192480 11.17195180 0.08605664 -1.70054497 -2.99828390 +H 8.49858120 8.21798340 11.16024880 -0.04608979 -1.28348577 -2.62363435 +H 8.53876180 7.89968560 12.78367140 0.25970620 -3.10058014 3.01034937 +H 7.52624480 9.13432420 12.21060000 -0.51198394 0.15973322 0.13036437 +H 12.16239700 10.45064520 13.09727340 -0.30729717 0.35686818 1.00205380 +H 12.10282960 10.69388520 11.40041860 -0.16874580 -0.14222455 -0.03309076 +H 13.07468860 9.46269400 12.09184460 1.39743875 -1.01061127 -0.20746470 +H 8.72481620 11.04869120 11.24010920 -1.98586559 1.02711999 -0.05510623 +H 11.54875100 10.33598920 8.22472620 2.34199067 1.00962179 -0.17715194 +H 10.41969240 9.55736520 9.21799360 -0.19239004 -0.04397012 0.35685640 +H 9.57407560 8.34207400 7.20462960 -4.79765402 -1.91633011 -0.06805809 +H 10.79858460 9.03913100 6.30119720 0.56878170 0.90495401 -2.88519417 +H 11.22032360 7.95282400 7.50219740 0.00111683 -0.21879968 0.30819458 +N 9.69534520 10.88307860 7.97554200 -4.39450125 3.96860081 -1.09051975 +O 9.56306660 10.63628240 11.23489080 1.48468682 -0.87392793 -0.53167795 +O 8.49880660 10.59856640 7.79155620 -0.63372083 -1.40680424 -0.00246330 +O 10.00712840 12.07550640 7.96333060 1.57947684 1.09732667 0.20447790 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=3.0 energy=-133.51983004 stress="-0.0014250434130414196 0.0011556874291895798 0.0007383348968163898 0.0011556874291895798 -0.003063229725290472 -0.0005002664872239784 0.0007383348968163898 -0.0005002664872239784 -0.0017402986498503276" free_energy=-133.51983004 pbc="T T T" +C 9.64435180 9.81582500 12.51549300 -0.72005296 1.29509514 -0.00110093 +C 10.91050320 9.14849920 12.08675420 0.94531886 2.95676217 1.71998799 +C 8.45615240 8.91720500 12.45488980 0.76177105 -0.60210609 -0.70934313 +C 12.15292200 10.06263280 12.21622980 -0.93859930 -2.50465617 -6.05735449 +C 9.28207280 9.89235640 8.42196040 -1.39916748 -0.76595574 0.71272228 +C 9.58363740 8.45250200 8.36176260 1.43335111 -0.24612675 -2.72708414 +H 9.75780060 10.17947620 13.54146600 0.13196852 0.15392127 0.43023578 +H 11.04790540 8.30253280 12.67000100 0.23812438 -1.95000234 1.53186245 +H 10.79295440 8.80505520 11.13962920 -0.25823437 -0.99834068 -3.39421592 +H 8.28004740 8.55993180 11.45672320 0.01997157 -0.26423048 -0.95553480 +H 8.55655420 8.05338120 13.06599880 0.37322768 -1.08202721 0.84343119 +H 7.56503820 9.36145560 12.75467420 -1.82037842 1.27924133 0.72615997 +H 12.30103020 10.37793780 13.12118360 0.88013777 1.86174843 5.55227117 +H 12.02587120 10.90593980 11.54073140 -0.04078982 0.43483125 -0.08782848 +H 13.04727540 9.52635860 11.83958020 -0.13586643 0.06786268 0.26837932 +H 8.72429780 11.42895060 11.92024240 -8.88156631 5.50816056 3.51257945 +H 9.47094500 10.25143940 9.40169700 0.33155883 0.81378230 1.29631553 +H 8.21782980 10.06626500 8.26917380 -0.35010501 0.27052260 -0.24837958 +H 9.34473600 7.99555940 7.38808360 -0.02009907 0.23738973 -0.16433144 +H 10.62259700 8.20663820 8.51274980 0.82454463 0.18119784 0.11741360 +H 9.08018840 7.86471920 9.03206340 -1.77168875 -1.19711629 2.24573830 +N 10.00761640 10.78650860 7.49953440 1.38665317 -14.03520968 1.41609064 +O 9.39732640 10.99627560 11.67017040 9.44859741 -6.17150389 -3.39959178 +O 10.81213340 10.23183620 6.80728840 3.42243618 -2.07625326 -2.92498347 +O 9.76553760 11.84971600 7.51309880 -3.86111324 16.83301329 0.29656049 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=3.0 energy=-134.32250873 stress="-0.00046952606237905234 0.00023694859547410021 7.697203192143847e-05 0.00023694859547410021 -0.0017293612040203852 0.0005432616471243918 7.697203192143847e-05 0.0005432616471243918 -0.0019589965109045237" free_energy=-134.32250873 pbc="T T T" +C 9.71324540 9.69297920 12.11309300 -1.34380833 0.64317010 0.95756099 +C 10.98679960 9.03673340 11.70146920 1.29960786 4.22093560 6.65738993 +C 8.52478940 8.84375160 11.93214540 -1.38771917 -2.52292784 0.13394712 +C 12.18171140 10.02718520 11.98696220 -1.89964185 -4.24655333 -0.56787887 +C 10.61907020 9.74050380 7.66176400 0.68696737 5.16395591 -0.46356654 +C 11.72492000 10.79255640 7.93284320 -1.64380710 -2.32748606 -1.70477931 +H 9.68474940 10.04685820 13.17793440 0.65576031 -0.46551279 -0.06468562 +H 11.08666900 8.24326820 12.37231800 0.43888315 -1.94878295 0.98677770 +H 10.95031600 8.74741200 10.79130780 -0.24106861 -2.07453009 -6.52766742 +H 8.39644600 8.49161240 10.89950420 0.19692183 0.10470078 -0.25024827 +H 8.57086440 7.90390820 12.54208680 0.14405696 0.41359662 -0.16200288 +H 7.55160420 9.27316540 12.20406480 0.08953364 0.51735277 0.16806367 +H 12.27753960 10.24581280 12.97599780 -0.04575204 0.65630006 3.21762545 +H 12.07718920 10.86514100 11.47071940 -0.53379250 3.96090031 -2.46352224 +H 13.06125300 9.55730260 11.71543060 2.24778181 -1.06429966 -0.81092510 +H 8.62415940 11.09733220 11.15015180 0.75626064 -0.52160668 0.36331434 +H 10.74778580 8.84388980 8.07105060 0.70596793 -3.83970914 1.86644418 +H 10.47079420 9.66713260 6.63634560 -0.11826581 -0.46536750 -2.38475112 +H 11.51848880 11.73435340 7.53991640 -0.62524038 1.70031084 -0.85647140 +H 11.86805700 10.85164500 8.92883660 0.49067552 0.42698163 3.70103437 +H 12.60514120 10.41577680 7.51470680 1.76043125 -0.61458599 -0.90746475 +N 9.31782600 10.23683960 8.10867120 -0.68459709 0.53090790 0.77909322 +O 9.56147320 10.83668120 11.33723480 -0.33088924 2.31137421 -1.69643327 +O 9.02975220 11.42010540 8.11892140 0.70079238 2.19653074 -0.59522597 +O 8.51006140 9.42134680 8.49513920 -1.31905853 -2.75565544 0.62437180 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=3.0 energy=-133.62218644 stress="-0.00047599993040667397 0.00011922409022834245 0.0003031579500626302 0.00011922409022834245 -0.0012346905917352904 0.0004798889523279206 0.0003031579500626302 0.0004798889523279206 -0.003676431919883374" free_energy=-133.62218644 pbc="T T T" +C 9.65024860 9.69408920 12.49422260 -0.84096958 -2.86814393 -8.45232758 +C 10.95296240 9.13972880 11.82402040 0.33669195 3.49829829 5.65437978 +C 8.45394880 8.75473240 12.03804360 1.63745345 2.60323241 8.89430938 +C 12.16712460 10.05310680 12.19752240 -1.89264864 -0.56744554 -6.34437891 +C 9.35370680 10.79367540 8.49607440 -1.08381867 2.11556011 0.78086604 +C 9.36116780 12.11493880 7.82892400 0.89664555 1.26777958 1.55469250 +H 9.73995900 9.80684440 13.44916980 0.50341778 0.39844367 6.28345472 +H 11.10660460 8.23256200 12.27604680 0.53791047 -2.80791409 1.09326689 +H 10.83900180 9.00357560 10.85380000 -0.64258656 -0.42309433 -4.80115688 +H 8.37452680 8.61245400 11.11552020 -0.38280197 -0.92223668 -8.11748353 +H 8.60723100 7.85495420 12.55294160 0.11228759 -1.95810568 0.70467184 +H 7.55480280 9.16114480 12.47658100 -0.80463757 0.32381998 0.03150487 +H 12.29583000 10.18949040 13.15402860 0.57915359 0.68168684 5.50090050 +H 12.02757280 11.02207220 11.68306140 0.05637571 -0.01031526 0.29909186 +H 13.04125440 9.62316100 11.75588920 1.02482931 -0.40009812 -0.24499163 +H 8.64379100 11.34050080 12.15635420 -0.33473888 0.12093991 0.19391326 +H 8.36862680 10.44515820 8.62557700 -1.57314114 -0.73199716 0.18022482 +H 9.73091580 10.87483360 9.48153300 0.63342372 -0.01187797 1.51584238 +H 10.36199200 12.49883580 7.67998440 0.60658956 0.10992987 0.05285697 +H 8.93141680 12.09863680 6.89804280 -1.27411370 -0.20898712 -2.62772105 +H 8.82234940 12.88598640 8.40396040 -0.01847012 -0.29072622 0.22513256 +N 10.07722260 9.78163560 7.85923800 -0.85814880 -2.69656368 1.83439785 +O 9.45160060 10.90801220 11.85237700 0.12458474 2.32624811 -0.76737335 +O 10.77006260 10.01062460 6.94622260 3.66698441 2.42195142 -5.24160087 +O 10.00225340 8.63815740 8.29301300 -1.01027219 -1.97038440 1.79752760 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=3.0 energy=-133.72956638 stress="-0.0014591747811378375 0.00031269061319210084 0.00014733883701419196 0.00031269061319210084 -0.0024724289123767497 -0.0003737569205703392 0.00014733883701419196 -0.0003737569205703392 -0.001572640948125861" free_energy=-133.72956638 pbc="T T T" +C 9.48329160 9.69880940 12.13166000 -0.31746041 -3.73979065 -6.49240138 +C 10.84543560 9.00735960 11.75294440 -0.95092562 7.18913813 -0.94580491 +C 8.40125460 8.61915760 12.09262760 1.68874284 -0.24223557 0.31550869 +C 11.97861220 10.10415220 11.80604380 -1.69878409 -2.18837032 -2.51962861 +C 9.16426880 10.58320120 7.81782440 1.87568056 5.78372870 0.01982173 +C 8.57399160 9.35417160 7.73752060 -0.53920911 -3.13753762 -0.07339833 +H 9.53899240 10.12736880 13.00793060 0.30328832 2.60815414 4.90712612 +H 11.01537600 8.26707700 12.37007320 0.96519187 -3.99863638 3.44487371 +H 10.76423140 8.66992340 10.78168740 -0.24012504 -0.97328173 -2.40222033 +H 8.31624960 8.08460660 11.16207240 0.32930926 -0.14566967 -0.82635926 +H 8.56133200 7.87908200 12.85815180 0.27174342 -0.60953868 0.66040654 +H 7.47315600 9.01846680 12.28555520 -2.58589247 1.18636321 0.53397767 +H 12.05390220 10.50056140 12.73541440 0.30343207 1.37935783 3.16786679 +H 11.80674180 10.88325860 11.07867140 -0.30535032 0.43100888 -0.35232882 +H 12.88405520 9.63811960 11.53216980 1.55204186 -0.58852926 -0.27866050 +H 8.44374880 11.13193900 11.34782020 -6.54025046 4.32390254 2.67472189 +H 8.82658020 11.23054520 8.62595620 -0.50254139 0.12716297 0.36405936 +H 9.11874440 11.23058380 6.92785840 -0.33113674 -0.10926446 -0.23193609 +H 8.96152860 8.73360020 7.00206200 1.07545383 -1.24742894 -1.82674085 +H 8.64173120 8.78825940 8.60553520 0.19756628 -1.03331339 2.12739271 +H 7.57871780 9.43026420 7.52035200 -3.10076374 0.41790155 -0.59465857 +N 10.61555140 10.61212160 8.08358200 -0.38904461 -2.76667602 -0.00374000 +O 9.12680800 10.68123880 11.07738480 7.20479946 -4.62712900 -1.95880139 +O 11.19953100 9.56307700 8.22063440 0.45982909 -4.11498907 0.22081339 +O 11.24149400 11.60408780 8.17148300 1.27440513 6.07567278 0.07011044 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=3.0 energy=-146.01070245 stress="-0.0024780735834339794 0.0006649463462199585 0.0008071948705344634 0.0006649463462199585 -0.002068933828496919 -0.000463484113024451 0.0008071948705344634 -0.000463484113024451 -0.001725709596623269" free_energy=-146.01070245 pbc="T T T" +C 8.61167760 9.10075960 12.15368520 -1.00378532 1.47036912 -0.68098732 +C 9.79709320 8.37140740 11.58044980 0.82255337 1.97742896 0.40632434 +C 7.25751980 8.57059380 11.61785140 0.83212514 1.25324819 2.34605468 +C 11.19648500 8.78471480 12.06487040 -8.90244443 6.68587057 4.87220003 +C 11.00949560 10.84951260 8.46144840 -0.17735078 1.26634915 0.88293774 +C 11.16568340 11.17522680 7.01729620 0.24411745 1.36786821 2.99878814 +C 10.80683080 12.00654520 9.40341960 -0.19101707 0.50024694 -2.41200992 +H 8.62221840 9.02338100 13.23143060 0.00446190 -0.11974801 0.87938542 +H 9.65750880 7.36794240 11.76762280 -0.43660821 -2.70962404 0.58846150 +H 9.74560340 8.47202000 10.53308060 -0.03222207 0.22955418 -1.84757394 +H 7.21151480 8.63776700 10.58588620 -0.09647999 0.17484500 -2.38121273 +H 7.13941540 7.57171440 11.93108880 -0.21916581 -1.70533476 0.34110492 +H 6.42143760 9.12601880 12.06854540 0.02292135 0.14177575 -0.06886540 +H 11.19473460 8.71572320 13.16304900 0.29044771 -0.25601745 0.09129049 +H 11.28985160 9.88389620 11.89363100 0.22022170 -0.48623665 -0.14661780 +H 11.88353640 8.32527460 11.69105480 8.02581284 -5.50144681 -4.44852955 +H 8.05522360 10.96488720 12.11142160 -10.83117208 6.64364662 4.82537214 +H 10.21070120 10.20911480 8.61745500 -2.17748982 -1.66574693 0.04729829 +H 11.81518320 10.30260380 8.82404440 2.17086031 -1.27564729 0.56598567 +H 11.94060160 11.86744600 6.94777300 1.87769012 1.61217941 -0.24184282 +H 10.33976980 11.72104540 6.75480160 -2.64528055 1.61671806 -1.00967336 +H 11.63373120 12.65051340 9.41868060 1.69300564 1.19187425 -0.12644225 +H 9.98004080 12.62446340 9.11228000 -0.90064285 0.53167957 -0.44633633 +H 10.62542400 11.76821180 10.37662780 -0.59613285 -1.25651590 2.95776813 +H 10.70496840 9.49648800 6.15863780 -2.96044843 -2.33601126 -0.12706188 +H 12.21368920 9.62953020 6.33992180 0.49097231 0.22575983 -0.00933563 +N 11.37413780 10.17547300 6.14669140 3.15913173 -1.78336076 -3.05994183 +O 8.70144000 10.54764940 11.82818540 11.31591868 -7.79372395 -4.79654073 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=3.0 energy=-146.23636931 stress="-0.0004565155305004935 0.000849128249868418 0.0006286571448640127 0.000849128249868418 -0.0019133332618905235 4.840336514289999e-05 0.0006286571448640127 4.840336514289999e-05 -0.0029142942915173515" free_energy=-146.23636931 pbc="T T T" +C 8.85553840 9.42264460 11.99356040 -0.77532044 -2.28354974 -10.36479427 +C 9.98438300 8.50319680 11.54460100 1.33988987 1.76410530 0.61967720 +C 7.49015420 8.84169160 11.48580440 2.20087789 2.26321868 3.72125728 +C 11.36968480 8.97194960 12.12649260 -0.59814007 -1.88055360 -6.53627727 +C 10.19107880 10.96485280 7.54672980 -1.12976246 -1.11965222 1.03060733 +C 11.47274600 10.75074840 8.34140540 -0.01806925 0.66710318 -1.32516370 +C 9.17293960 9.77873540 7.51498740 3.96286131 1.14473647 1.03429806 +H 8.87713220 9.57065180 12.91621560 0.03226496 1.31071337 8.46880124 +H 9.79056060 7.56013620 11.91538340 -0.53202103 -2.52720968 1.01119313 +H 10.01439060 8.38097640 10.45393140 -0.02318719 0.38871971 -0.06969808 +H 7.44957520 8.65905880 10.51169380 0.22292415 -0.63303811 -4.49700921 +H 7.31292340 7.97956020 12.00075600 -0.67485775 -2.84426799 1.54804077 +H 6.72490900 9.50561280 11.75670640 -1.47616301 1.27340011 0.37033056 +H 11.38435140 9.02644340 13.10151840 0.08732186 0.26736439 5.40587866 +H 11.58727820 9.89552040 11.65464860 0.34122755 1.45249685 -0.20011598 +H 12.16180360 8.29323480 11.72541540 -0.29356493 0.11013976 0.52979480 +H 8.44129180 11.21474520 11.43350580 -3.08565919 2.91884133 0.80631917 +H 9.67177700 11.81817080 7.93067360 -0.46776301 0.95914623 0.57294366 +H 10.42309000 11.21162800 6.56761500 0.72335629 0.59626854 -2.42761710 +H 11.97160220 9.86219460 7.94893900 0.54450009 -0.06433263 -0.18955745 +H 11.20473560 10.50993620 9.31064360 -0.64307208 -0.63679980 2.45826514 +H 9.69192760 8.92058240 7.19194980 0.67218017 -1.46253665 -0.90917119 +H 8.93946760 9.56374800 8.49956720 -0.98128018 -0.41306543 2.37848868 +H 8.34321520 9.93669720 6.96268440 -2.84114178 0.72223246 -2.00219424 +H 12.01165440 12.61745240 8.80100400 -4.09568159 7.63068725 4.07093953 +H 12.66527440 12.12565640 7.43945580 -0.10607953 0.20165651 1.03426625 +N 12.37461220 11.91131620 8.42191160 4.36749511 -8.23258930 -5.69437461 +O 9.09690840 10.61687700 11.25840940 3.24686421 -1.57323500 -0.84512835 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=3.0 energy=-146.21448936 stress="-0.001892913053796572 0.0006917321820902706 0.00027518418024340705 0.0006917321820902706 -0.002443414682986242 0.0006059219048616891 0.00027518418024340705 0.0006059219048616891 -0.002052055770454543" free_energy=-146.21448936 pbc="T T T" +C 8.69219220 9.33277980 11.94266680 1.51532754 1.15924743 -0.23047283 +C 9.90687900 8.52179140 11.43650680 -1.51275486 1.82773377 1.28928330 +C 7.37596040 8.79281500 11.50421280 1.34335961 1.27488452 3.16209286 +C 11.21768320 9.01601160 11.84969620 -0.51918996 1.41115891 1.47521523 +C 11.21088660 10.48567720 7.30122560 -4.80129397 -0.75354655 2.32645323 +C 10.72051260 11.36034600 8.52371240 6.73640400 -7.34902663 1.01838406 +C 9.96521840 9.83226260 6.62725080 4.07881265 -0.15603776 0.10646335 +H 8.77688740 9.37471980 13.03346920 -0.17135915 -0.02767648 0.45976810 +H 9.76502940 7.54608380 11.74336920 -0.38312160 -2.53230827 0.88487696 +H 9.83978520 8.50176460 10.41277000 -0.20398989 -0.00027157 -3.05068780 +H 7.32821480 8.71780520 10.52492440 -0.22082897 -0.27359520 -5.15592702 +H 7.22883820 7.85942540 11.90675800 -0.42532759 -2.64073185 1.16520645 +H 6.59837540 9.40337420 11.84670080 -1.51499607 1.17967302 0.61498438 +H 11.37262940 8.98633420 12.91049980 -0.09184061 -0.13575937 1.14852749 +H 11.38511460 10.03455340 11.59926620 -0.03569641 1.35009144 -0.49773970 +H 12.00709660 8.49803360 11.46224020 2.26120112 -1.82080682 -1.40611780 +H 8.24820320 11.19799600 11.72297480 -7.93135483 6.03531692 3.45444740 +H 11.69445020 11.07204140 6.65855220 2.11367566 2.68607922 -2.97500341 +H 11.87997580 9.74744160 7.61957700 1.16697171 -1.40427581 0.83026637 +H 10.23558780 10.70181760 9.18993460 -1.26046496 -0.86218296 0.84790870 +H 10.15261920 12.04640620 8.25414480 -5.34555644 6.44582884 -2.57330101 +H 9.54278540 9.13129300 7.24281980 -1.31490999 -1.84352733 1.99141011 +H 9.27362400 10.51434820 6.34916560 -2.41319812 2.46760335 -0.98961436 +H 10.29133520 9.28320080 5.77595920 0.25033632 -0.54434771 -1.25025118 +H 12.40453600 12.47126820 8.75752520 0.70092221 1.21481902 -0.95068760 +H 12.46955220 11.20517160 9.66158440 -0.09627436 -0.87710763 0.25958638 +N 11.81764960 11.87038140 9.27924320 0.20812266 0.99901897 1.36551961 +O 8.88055160 10.71273320 11.45041220 7.86702434 -6.83025347 -3.32059129 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=3.0 energy=-147.16301345 stress="-0.001089333515008185 0.0001948607575138073 0.0009231419000868248 0.0001948607575138073 -0.0018462280135650823 0.00045293910208079853 0.0009231419000868248 0.00045293910208079853 -0.001517655455979551" free_energy=-147.16301345 pbc="T T T" +C 8.73440680 9.38587540 11.92692420 -0.59555626 -2.53682002 -4.84277590 +C 9.86147060 8.39234180 11.52543100 1.54546207 5.85854487 -1.63088048 +C 7.36719140 8.81927360 11.42511180 2.57410076 -0.92659363 2.32420099 +C 11.25106180 8.94852500 11.98857740 -1.72972919 -4.00682020 1.86412299 +C 11.58880040 10.72469820 8.46145740 -1.90147872 1.98556016 -0.48910718 +C 10.31804360 11.05401960 7.61479960 6.70771055 -2.61793928 -4.48623440 +C 11.93064180 11.87884880 9.33340040 -0.08055622 -0.59503289 -0.33831764 +H 8.74755200 9.54522780 12.92601900 -0.08943712 0.46684592 3.71392619 +H 9.64600460 7.51283300 11.90232820 -0.84320285 -4.75296399 2.13229597 +H 9.89247360 8.30468680 10.42504380 -0.27919583 0.04410015 0.03327956 +H 7.34122920 8.63308460 10.40496620 0.23599976 -0.33156817 -2.21436893 +H 7.16657800 7.91084660 11.97151380 -0.23488382 -0.80391963 0.23438215 +H 6.62464080 9.46902060 11.68412620 -2.40365699 2.09381459 0.66204395 +H 11.23585200 8.99098980 13.09326960 0.07977954 0.28386490 -0.06535511 +H 11.50545140 9.84583840 11.59850260 0.67142924 3.03871939 -1.40878719 +H 12.00174740 8.19587560 11.76312060 0.50399074 -0.14843461 -0.25771600 +H 8.35800380 11.19901540 11.37630060 -2.03347530 1.97289746 0.56437016 +H 11.40212380 9.86879900 9.03346620 -0.36949055 -1.66468024 1.08628913 +H 12.39653860 10.53822420 7.83244520 1.60054018 -0.61843850 -1.54791091 +H 10.54144920 11.89961140 6.97435480 0.11155539 0.67761445 -0.15017538 +H 9.58860300 11.26838540 8.17731280 -5.88188728 1.67636104 4.55510773 +H 12.11168480 12.78058360 8.83949260 0.31719071 1.67271788 -1.44982192 +H 11.18292120 12.09571740 10.01550700 -2.05993521 0.35967987 1.59441173 +H 12.77044580 11.73279360 9.92489320 2.09112472 -0.62522650 1.25905549 +H 9.68817700 9.16984740 7.21679260 -0.58515060 -1.43147041 0.94609346 +H 10.67912120 9.67432780 6.08558760 0.35634006 0.22692066 -0.14232880 +N 9.93290060 9.97571260 6.70479880 -0.32087830 0.93748148 -0.78651731 +O 8.99745600 10.55276300 11.21790320 2.61329054 -0.23521474 -1.15928235 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=3.0 energy=-146.69361822 stress="-0.002149818344172408 0.0004745701192546075 -8.329621607720316e-05 0.0004745701192546075 -0.000661783399055326 -0.0005635071990684737 -8.329621607720316e-05 -0.0005635071990684737 -0.0017321241578311765" free_energy=-146.69361822 pbc="T T T" +C 8.87645560 9.36912640 11.88048300 -5.17294978 3.53496789 1.81991067 +C 9.94393560 8.51492120 11.49885700 0.36062673 -1.82015082 -1.35943303 +C 7.39758200 8.89678600 11.50574920 5.03249564 -3.17638529 1.80235636 +C 11.24459520 8.97723840 11.93255540 3.41195620 0.72122900 1.36604774 +C 11.01605160 11.49258780 7.50071900 1.20023181 0.67805281 7.47541513 +C 10.75846620 10.21421960 8.35501640 -1.00047166 0.56916596 -3.02606279 +C 10.37660600 12.72560400 8.22207040 3.65653556 -2.44793112 -0.76374307 +H 8.83075340 9.53954280 12.99986460 0.40539661 -0.27925382 -0.53347684 +H 9.75715580 7.51135520 11.89870480 -0.18641144 -0.20840423 0.07232475 +H 9.94708520 8.40600340 10.41662020 -0.05086348 -0.15497856 -0.62460308 +H 7.41113900 8.72935160 10.50469820 -0.22719254 -0.39951144 -3.44393843 +H 7.25778420 7.90584420 11.97031480 -0.22893763 0.04538849 0.12688516 +H 6.66453700 9.50803300 11.77326900 -3.10614704 3.00355310 1.38715117 +H 11.39943460 8.98567840 13.03896760 -0.40983189 -0.05852202 -0.25962984 +H 11.50500380 10.00237820 11.63268920 -0.31302588 0.09576416 -0.19839842 +H 12.10391640 8.36901740 11.57631760 -0.41426150 -0.06635215 -0.13736464 +H 8.36329260 11.26767540 11.54097300 -6.64194879 5.02145515 2.77738547 +H 12.08029760 11.61559660 7.45338940 1.02048898 0.27109439 -0.17816265 +H 10.66772080 11.37961940 6.61505040 -2.50458743 -0.78338880 -6.21121805 +H 9.68713640 10.09831380 8.46377100 -0.68107943 -0.03812193 0.13627507 +H 11.12363420 10.32095820 9.30373820 1.12512421 0.54795870 2.75973632 +H 9.38752100 12.65074840 8.29109260 -4.42438898 -0.39440175 0.26256022 +H 10.78482620 12.85175400 9.18476360 0.57630484 -0.08807862 1.64191354 +H 10.64132100 13.57136400 7.71769940 0.55243575 2.72214676 -1.70619464 +H 12.23225360 9.02170040 7.70737980 3.01662772 0.08560039 -0.02518306 +H 10.93863380 8.81675120 6.91572900 -1.16985191 -0.49610299 -2.25723337 +N 11.27400580 8.99167260 7.80999100 -1.37844313 -0.61581939 1.88758081 +O 8.99247900 10.73954940 11.29985140 7.55216847 -6.26897387 -2.79090052 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=3.0 energy=-146.09578608 stress="-0.0016420334286780277 0.0009598152039143774 0.000713858544152837 0.0009598152039143774 -0.0011989723761171988 -0.0006712302601588431 0.000713858544152837 -0.0006712302601588431 -0.001968350797944686" free_energy=-146.09578608 pbc="T T T" +C 8.84276200 9.36021560 11.87699060 -2.56636833 2.10822559 0.04712346 +C 10.04468240 8.48976820 11.73859540 -2.42011869 -1.25800956 -0.71480653 +C 7.39551080 8.76505440 11.59491600 9.33281234 -7.61085527 -0.64291349 +C 11.30424600 9.07988840 12.13173900 1.08833531 -1.91220575 0.47434798 +C 10.61561480 11.62032640 7.64880120 8.65215792 -4.38613619 -7.37521742 +C 11.06796080 10.14300300 8.01678780 -6.77727426 4.32521397 3.90651804 +C 11.92205780 12.51563160 7.56066160 -3.34571123 -0.75922091 -2.42542879 +H 8.77937240 9.78771400 12.89975060 0.26751985 -0.08158661 0.10979662 +H 9.79112760 7.60886520 12.31460800 0.07263730 -0.67620694 0.52991919 +H 10.02637040 8.13500020 10.71492380 0.32103813 -0.15903961 -0.76068195 +H 7.47151700 8.27735920 10.59903900 -0.33576912 0.28600042 0.13569313 +H 7.27847140 7.91628740 12.30316020 -0.28386368 0.26180819 -0.07974710 +H 6.69208520 9.35494120 11.65377840 -7.07813675 6.39007402 0.66818294 +H 11.31376300 9.36275460 13.13648180 -0.01782793 0.54606431 2.10093160 +H 11.50310020 9.90864100 11.58370620 0.74681168 2.87387175 -1.91542921 +H 12.13285660 8.39096700 11.98940740 0.33438266 -0.33141531 -0.07309169 +H 8.31341300 11.12249620 11.09591280 -2.40623104 1.97528578 0.64361976 +H 10.21469940 11.54195920 6.60927640 -0.15555665 0.22785682 0.41902904 +H 9.99557100 11.99576920 8.21701840 -6.40887469 3.49779552 6.07691503 +H 11.46843020 10.22852800 8.97647600 1.25707921 0.05323222 1.90842710 +H 11.70637360 9.76034160 7.42684380 4.79714251 -2.66434947 -4.74938425 +H 12.33134800 12.61760160 8.46997020 1.68041458 0.46391317 3.67354725 +H 12.64490380 12.11948700 6.89352700 0.84037597 -0.73299146 -0.84489644 +H 11.65656440 13.48152560 7.17485680 -0.14671952 0.94797465 -0.20946958 +H 9.41792640 9.19177640 7.35328460 -1.00932697 -0.36112551 -2.07304729 +H 9.28303740 9.60151100 8.83694560 -1.34957799 1.05930758 2.04106388 +N 9.92238360 9.27591100 8.18463560 1.96663859 -1.68794974 -0.31926462 +O 8.98740620 10.51224560 10.96798080 2.94401077 -2.39553168 -0.55173669 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=3.0 energy=-147.27407172 stress="-0.0010194963082062719 0.00040473497215070593 0.0005311660018950141 0.00040473497215070593 -0.002565389493667489 0.00046406398042979114 0.0005311660018950141 0.00046406398042979114 -0.0019147489297829106" free_energy=-147.27407172 pbc="T T T" +C 8.88858320 9.53888040 11.81549600 1.23179440 -0.22175974 -2.44826731 +C 10.05846840 8.62541580 11.39553360 -1.25441689 0.04257463 1.03286585 +C 7.56428180 9.03258240 11.38883840 0.05274379 0.38188725 -1.44923040 +C 11.41013960 9.03746660 11.88052440 -3.31895973 0.92462731 0.90157974 +C 10.09047000 10.68745120 7.71760760 0.99002580 0.20076582 2.36763422 +C 11.48152680 10.82438040 8.46760060 -1.55446064 -2.31722964 -2.02347529 +C 9.87841480 9.46857480 6.92501300 0.62526624 -0.05739465 -0.37672707 +H 8.91561500 9.63040340 12.84275100 0.06743174 0.34468906 2.85731219 +H 9.79343340 7.62942000 11.74230840 -0.00185897 -0.53497235 0.31255490 +H 10.02130720 8.55289920 10.34448040 0.05529060 -0.00139138 -1.79523211 +H 7.48356580 8.88739360 10.30977800 0.24507345 0.10656947 -0.40848845 +H 7.33109400 8.10894920 11.80331340 -0.32294328 -2.12466919 1.10257495 +H 6.75631380 9.66659640 11.65689020 -0.93540985 1.08473616 0.45241090 +H 11.41902280 9.08678840 12.93007140 0.09100295 0.06901421 1.85584168 +H 11.65370200 9.96987040 11.52316040 0.65750592 2.55419945 -0.93826480 +H 12.11272340 8.40789640 11.58497420 3.37632218 -3.14286419 -1.40657365 +H 8.47456080 11.38636760 11.43704960 -2.78004485 2.40582392 0.88084474 +H 9.34375780 10.78245040 8.49887180 -0.55678628 -0.07981459 0.45628445 +H 9.98079900 11.54293420 7.14113600 -0.27872196 2.01227049 -1.52868288 +H 12.21150700 10.75878480 7.70595260 1.33563665 0.28901136 -1.25216927 +H 11.60970020 9.86062780 8.93522000 0.14772997 -0.56057060 0.98925864 +H 10.60176040 9.34086840 6.14379340 0.80968949 -0.00115743 -0.76040384 +H 9.93078680 8.59174580 7.50700580 0.13581162 -1.43439783 1.10537163 +H 8.93588760 9.44116080 6.45009960 -1.50102639 0.12464801 -0.68265459 +H 11.01759440 11.87082940 9.98188440 -2.25230468 0.18268734 2.78579301 +H 11.66376760 12.67018040 8.89163600 -0.19884408 8.72930202 -4.69899980 +N 11.70013640 11.90195180 9.31273260 2.24837319 -7.12662950 3.63970783 +O 9.15282240 10.81881000 11.21722420 2.88607959 -1.84995541 -0.97086525 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=3.0 energy=-146.76049321 stress="-0.0009942193946161969 0.0011868624378319227 0.0004351735700973225 0.0011868624378319227 -0.0026117648302161523 7.332943102199085e-06 0.0004351735700973225 7.332943102199085e-06 -0.002323077469537371" free_energy=-146.76049321 pbc="T T T" +C 8.77081500 9.42197840 12.03177400 0.43629448 -0.89698651 -5.09774143 +C 9.90460100 8.53784080 11.47896800 0.81353557 1.14045924 2.67596789 +C 7.45440260 8.91250500 11.50199000 1.57453988 1.01489720 0.74268388 +C 11.31059280 9.08290460 11.83856160 -1.59823344 -3.16380687 -0.65172729 +C 11.34791660 11.39626500 7.64181440 2.72379773 -4.78725670 3.05871479 +C 10.47767040 10.25086800 8.26282960 -1.03381266 2.96890991 -0.84579654 +C 12.65013280 11.63569540 8.45724480 -2.58129221 -1.55382090 -0.00779349 +H 8.79955580 9.45509420 13.04153980 0.10900518 0.16194267 3.76243507 +H 9.75976140 7.55246500 11.87917040 0.05391831 -0.91980076 0.54593004 +H 9.85280700 8.42171080 10.45715700 -0.53425234 0.01492298 -2.70530647 +H 7.39742760 8.86306020 10.46955800 0.32890567 0.12943154 -2.48162363 +H 7.23240760 7.97861140 11.83685820 -0.55034228 -3.18819502 1.29270624 +H 6.67697820 9.50538080 11.82108640 -2.15553388 1.78312347 0.91025226 +H 11.39730220 9.10802820 12.86718080 0.28945865 0.31816789 2.62126453 +H 11.48588520 10.00318840 11.44430580 0.49087439 2.88489205 -1.28929978 +H 12.05929160 8.38221040 11.50772860 0.60214585 -0.39969185 -0.43624792 +H 8.33417500 11.26555120 11.66531960 -2.82852100 2.39081958 0.88145181 +H 11.62939840 11.07578320 6.70623320 0.69267617 -0.73366366 -2.74366067 +H 10.82341100 12.21212220 7.55682640 -3.08036771 4.82290137 -0.37815853 +H 10.26184320 10.53324940 9.26235960 -0.39330719 0.37788983 1.36483061 +H 11.04590840 9.39936660 8.34423940 1.44846204 -2.50053446 -0.08585575 +H 12.39798020 11.96875840 9.43143200 -0.28625189 0.49493731 1.36985266 +H 13.22479660 10.74289360 8.57238160 0.52195599 -1.01014451 0.00393681 +H 13.23502540 12.34234280 8.01340700 1.84391637 2.21550080 -1.39083281 +H 9.39214220 9.75361100 6.68848160 0.30950422 -0.93844151 -3.28890007 +H 8.66013200 10.69561560 7.62202460 -5.40974391 7.00223805 0.36851581 +N 9.20086940 9.99361900 7.59356880 5.23937992 -6.36366612 2.55874044 +O 9.01560860 10.69951040 11.45306840 2.97328811 -1.26502504 -0.75433848 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=3.0 energy=-146.64892499 stress="-0.001546788586118907 0.0008946518201496903 0.0005090549627373517 0.0008946518201496903 -0.0021184338330347456 -0.0003397240996615097 0.0005090549627373517 -0.0003397240996615097 -0.0016047919602747457" free_energy=-146.64892499 pbc="T T T" +C 8.85035100 9.38148440 12.00108980 -3.03397871 2.33547587 0.56028362 +C 9.97364400 8.51793060 11.59947780 0.56721978 0.23433122 0.82423977 +C 7.40307240 8.88408220 11.62589580 7.86533030 -4.04724961 -2.57185917 +C 11.35147340 9.06373240 11.93750560 -1.41641979 -1.32674326 0.69462871 +C 10.17261460 10.87906140 8.05641520 -0.59683291 0.34365647 2.71688097 +C 11.62815580 10.74438240 7.85132420 -0.53713187 -0.06306654 1.87441581 +C 9.39037880 9.67651800 7.84627660 -1.31934689 -3.06787783 -0.58917201 +H 8.83603340 9.52413020 13.09243060 0.27364848 -0.03961612 0.31961224 +H 9.81890360 7.55325000 12.06732600 -0.08853992 -0.56475491 0.31496695 +H 9.89068640 8.36293080 10.56847640 -0.01463184 -0.39767636 -2.09839045 +H 7.41641200 8.73411220 10.56101160 -0.25112500 0.04764661 -0.91302191 +H 7.29449960 7.92874220 12.03991800 -0.43869177 -1.82269008 0.89176684 +H 6.70109860 9.44115100 11.89389360 -6.00093408 5.19668265 2.47078952 +H 11.44840560 9.21683100 12.98879040 0.13909636 0.09994669 1.20138883 +H 11.49345220 9.97486560 11.48594560 0.38852925 2.48573730 -1.28950829 +H 12.11620980 8.40889440 11.62241220 1.10655400 -1.03651398 -0.45761519 +H 8.31517680 11.23831740 11.62573140 -9.66965255 6.93652099 3.27592753 +H 9.93539360 11.23645060 9.09090720 0.38907494 -0.05290627 -0.23778986 +H 9.76659220 11.60600900 7.44894240 -0.77006035 2.19403120 -1.77163620 +H 11.79046980 10.32057300 6.94103220 0.59845654 -1.50458621 -3.11794834 +H 12.00708120 10.03515960 8.56627000 0.40056673 -0.69129126 0.68044386 +H 9.37183960 9.30104500 6.80853320 0.23355720 0.22638022 -0.23590983 +H 9.75343300 8.79828540 8.40296520 0.29207260 0.00125826 0.22518677 +H 8.32227400 9.68917720 8.11157060 -0.02280954 0.57956631 0.17885664 +H 12.28436220 12.37673880 8.76670840 -0.19987702 1.19628642 2.95309061 +H 12.13809560 12.58404580 7.27393260 -0.59795534 1.49283598 -2.05189302 +N 12.39251560 11.91420900 7.93028000 2.11965840 -0.67499050 -0.63484164 +O 8.95155700 10.74877740 11.42369860 10.58422301 -8.08039326 -3.21289277 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=3.0 energy=-147.29215784 stress="-0.001332561611674218 3.844853257766374e-05 0.00040730078165424695 3.844853257766374e-05 -0.0013108091160082918 -0.00023606789357040155 0.00040730078165424695 -0.00023606789357040155 -0.0011964279625069412" free_energy=-147.29215784 pbc="T T T" +C 8.58135880 9.30231400 11.97439700 2.91948907 0.55395402 2.23909488 +C 9.80927300 8.47392620 11.58910980 -1.81263566 -0.95916811 0.78277953 +C 7.30412680 8.84289200 11.49782600 0.03557583 -0.81497904 -1.69520551 +C 11.07817180 8.83012740 12.19148940 2.07722178 -0.04741149 1.70218317 +C 11.07227940 10.59873620 8.60476300 9.07722498 -1.49529699 -6.61809616 +C 10.92340440 11.18619460 7.14151320 -3.04038519 1.40259111 4.40995593 +C 12.47164200 11.07658000 9.17065900 -3.22269233 1.32693551 -0.35889115 +H 8.62750040 9.37254380 13.08647320 -0.43010793 -0.42923859 0.12421094 +H 9.58959320 7.43977740 11.81532340 -0.25167904 -0.78196112 0.10828368 +H 9.90597920 8.52903900 10.55820280 0.04220077 0.09926702 -2.56762310 +H 7.34117780 8.75352340 10.40953300 -0.18090484 -0.02183792 -0.37015263 +H 7.10343720 7.88769220 11.89866560 -0.48646969 -1.49768675 0.55867507 +H 6.52812620 9.49048600 11.76448500 -1.52909493 1.23534926 0.48187056 +H 11.12760460 8.68302500 13.27563440 -0.31732403 -0.18180603 0.37972867 +H 11.35590700 9.84669120 12.08171640 0.07899324 1.52571857 -0.40656652 +H 11.96583200 8.28870440 11.83808060 -0.20211215 -0.38359931 -0.40178403 +H 8.24970300 11.24167020 11.81081600 0.07836948 -0.16920399 -0.02307778 +H 10.34998660 10.77756760 9.16615840 -6.61631084 1.95792684 5.12543734 +H 11.17624280 9.51804360 8.45515040 -0.25098526 -0.39080779 0.15218991 +H 11.69409160 10.97093120 6.52869640 2.98411222 -0.93065979 -2.01635011 +H 10.86687320 12.28069380 7.26711780 0.34745400 0.16158153 -0.12173067 +H 13.30186160 10.83755020 8.58403740 1.34419353 -0.53098855 -1.32612747 +H 12.41822660 12.16630180 9.31121720 0.20053314 0.11873656 -0.08653162 +H 12.58630080 10.67059360 10.11640860 0.50391884 -0.95841993 2.23203787 +H 8.86772960 10.97190440 7.07512100 -0.16470827 0.67366319 0.48698675 +H 9.64480260 9.86818680 6.37139120 0.17292507 -3.43634869 -0.87077655 +N 9.70541820 10.80941280 6.53191620 -1.33342468 2.09225317 -0.99458211 +O 8.92745660 10.59096380 11.54364880 -0.02337710 1.88143728 -0.92593889 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2,4-trimethylbenzene perturbation=3.0 energy=-138.6096972 stress="-0.0017345081334493532 -0.0007481008301079311 -0.0004885555561341019 -0.0007481008301079311 -0.0018524626819969635 -0.0005585683990028174 -0.0004885555561341019 -0.0005585683990028174 -0.000946138659321523" free_energy=-138.6096972 pbc="T T T" +C 9.82257620 9.40275540 9.00881780 -3.48405588 -4.17965342 -2.11728225 +C 10.68398440 10.37472020 8.91851120 3.45594142 4.21199089 -1.53878938 +C 10.17522520 9.21887180 11.40022620 0.11985270 0.19563504 1.07988713 +C 9.56717880 8.82314540 10.20614640 -1.01618881 -1.60979772 2.29601960 +C 11.33514100 10.84417580 10.00726840 -0.24307892 -1.28248685 4.70258472 +C 11.08569220 10.26455740 11.32846880 -0.98847094 -0.15411506 -4.46526288 +C 9.12438440 8.86259280 7.73736620 -1.12667421 -0.28699767 4.08959480 +C 11.01540700 11.05929500 7.65170060 0.76746189 -0.98450684 -1.39490141 +C 9.87043940 8.57123200 12.76030480 1.76971791 1.29013801 -3.70338029 +H 7.68185820 11.15329700 10.34048800 -2.86502615 -6.64374127 -4.29072788 +H 8.88842240 11.65885920 10.96895400 1.30443599 -0.27199726 0.25386923 +H 8.84331620 7.99706840 10.32359680 0.12093486 0.18405717 -0.42459334 +H 12.02997020 11.63338300 10.02489340 0.93288682 1.15819885 -0.53516834 +H 11.57722840 10.63558260 12.14233820 1.35670970 0.99364296 2.33295707 +H 8.39430980 8.08667980 8.03218020 0.32662302 -0.08288922 -0.15944842 +H 8.55338400 9.63407420 7.35201140 -1.31467315 1.88529202 -1.22452124 +H 9.76796720 8.52390160 7.02470580 2.05452154 -1.11954560 -2.11651008 +H 11.42111360 10.38294120 6.87140240 -0.07353343 -0.15955141 0.20782358 +H 10.18567480 11.50454040 7.18102140 -1.67040885 0.61352337 -0.66630514 +H 11.73011700 11.85369300 7.69685440 0.78302441 0.62579770 0.62355377 +H 8.89136120 8.40785960 12.87351400 -4.12582330 -0.73917329 0.44224209 +H 10.37875840 7.68281500 12.83001860 1.31119567 -2.65814194 0.13697219 +H 10.20676080 9.14968740 13.52416160 1.04117812 2.08610207 2.41571842 +O 7.97606880 11.83129040 10.78062680 1.56344959 6.92821948 4.05566806 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2,4-trimethylbenzene perturbation=3.0 energy=-137.65042809 stress="-0.0011843097979126374 0.0001286880343423371 -0.0010013328113594206 0.0001286880343423371 -0.000654687957858385 -0.0005887017060135596 -0.0010013328113594206 -0.0005887017060135596 -0.0013828981594386776" free_energy=-137.65042809 pbc="T T T" +C 10.44166380 9.00985480 10.57164620 5.68274187 0.99798932 2.19725460 +C 9.26226560 8.94943900 9.91969020 -1.75284729 -0.98491922 -0.00868677 +C 11.12544560 10.90084880 9.14771780 2.48631206 0.43527318 1.71767866 +C 11.51058500 10.00969020 10.25358760 -10.36271835 -0.83269499 -5.58969053 +C 9.01879880 9.83472520 8.89174600 2.09475420 1.29332153 -0.00232082 +C 9.89563880 10.84449180 8.44575980 2.25529597 -5.16828985 6.34482991 +C 10.86001180 8.05211600 11.71816320 0.16579973 5.59304018 -0.27609493 +C 8.19608080 7.91633140 10.34507140 3.11201691 0.45846519 1.09319178 +C 12.22126340 11.97512720 8.81952960 -5.46969096 -3.93161809 -5.93212811 +H 7.68070180 11.43006180 10.61683640 -1.64196271 -2.11737047 -2.74998541 +H 8.93276660 11.82039240 11.19369200 2.24460536 -0.14729215 -0.01354437 +H 12.34878260 10.07636420 10.71649920 5.48705417 0.36369502 3.07293573 +H 8.12781640 9.74060600 8.42512880 -3.14402974 -0.23833893 -1.72569400 +H 9.69319000 11.44825820 7.72587580 -1.38734889 3.93360599 -4.67595306 +H 11.85292800 8.26317240 12.09859360 0.45351396 0.19488786 -0.06914890 +H 10.20447960 8.17844680 12.52630220 -1.27446043 0.19125048 1.56221154 +H 10.81124920 7.12279680 11.44512460 -0.25826888 -5.75075959 -1.74741319 +H 8.61264240 6.90931760 10.28003460 0.01754471 -0.33406366 -0.24039449 +H 7.97458140 8.04201900 11.40225800 -0.28958219 0.19284375 0.39684317 +H 7.34071940 7.99166380 9.78373940 -2.29912367 0.16934329 -1.49323428 +H 12.67168380 12.32375280 9.56880340 3.63963646 2.84611077 6.29501078 +H 12.88800340 11.51948260 8.12511160 1.09315299 -0.52619130 -0.61894899 +H 11.73087900 12.72479460 8.23382780 -0.28602112 1.10535861 -0.30530925 +O 8.01162560 11.95135880 11.28725960 -0.56637418 2.25635309 2.76859093 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2,4-trimethylbenzene perturbation=3.0 energy=-138.632709 stress="-0.0010487774619760573 0.0001423310058576034 -0.00013799605931685808 0.0001423310058576034 -0.0012215714763224687 2.0647761033662938e-05 -0.00013799605931685808 2.0647761033662938e-05 -0.0014302406115848873" free_energy=-138.632709 pbc="T T T" +C 10.98988940 9.91639300 10.60462540 1.67691710 0.25346175 1.83481055 +C 10.97843440 10.71266160 9.47856800 2.29795095 1.89026490 -0.27696941 +C 9.05917020 8.58385420 9.71334040 3.60276855 3.09102444 0.05620886 +C 10.10158720 8.92304660 10.72187660 -4.23503262 -3.49348635 -0.96270067 +C 10.08386040 10.50694420 8.45852260 -0.70932315 -2.34275024 2.48719616 +C 9.15042160 9.46429080 8.58271420 -0.76723199 -1.23448649 0.74989475 +C 12.00380060 10.09059880 11.76285540 -3.13609270 0.18464188 -1.98145468 +C 12.06436260 11.82101960 9.39250360 -3.04229799 -2.13887465 0.17428589 +C 8.10299160 7.47406820 9.86843720 -0.74022214 3.89465263 0.43741918 +H 7.70887540 11.25103020 10.26866140 -2.61808361 -3.85677397 -5.03178960 +H 8.86846780 11.56390700 10.93183720 3.40524862 -0.42616211 0.47447974 +H 10.02685740 8.24448960 11.58283520 0.49581159 0.30446656 0.20713922 +H 10.09520980 11.10011420 7.63336260 -0.01064619 1.73964914 -2.53820298 +H 8.44676860 9.29400340 7.77776660 -0.26803415 0.00589660 -0.43817209 +H 11.83317900 9.41008820 12.52422080 -0.47324935 -1.73022910 1.55301494 +H 12.95752660 10.00311860 11.43967080 3.40046898 -0.32570573 -1.20662949 +H 11.89132460 11.03293220 12.18544080 -0.16849879 2.20932326 0.87602954 +H 11.90580400 12.50748460 10.14999140 -0.20094165 1.56285117 2.03502952 +H 13.03053620 11.47440720 9.43274100 2.50303583 -1.08049788 0.11486435 +H 11.89801420 12.34002880 8.52617320 -0.16627239 1.45662688 -2.65277132 +H 8.50503120 6.63969680 10.25033720 1.58468557 -3.32804106 1.48038723 +H 7.30199020 7.83027620 10.50893040 -0.43811618 -0.06046926 0.63225045 +H 7.64415720 7.32372120 8.96431840 -1.19548582 -0.86154628 -2.58437447 +O 7.97358620 11.77205380 10.92380940 -0.79735849 4.28616390 4.56005433 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2,4-trimethylbenzene perturbation=3.0 energy=-137.98018648 stress="-0.0008032198094099165 0.0006242168603737499 -0.000210042466998405 0.0006242168603737499 -0.0009299748046854037 0.00035340221711466387 -0.000210042466998405 0.00035340221711466387 -0.0019840523377583417" free_energy=-137.98018648 pbc="T T T" +C 10.77740140 10.53251620 9.45831100 -2.78417378 0.90781225 -7.42455278 +C 11.07870560 10.26238220 10.66493940 2.04423347 -2.18620244 9.44034221 +C 9.13520120 8.60791480 9.32181400 2.62932820 2.50717634 1.40531861 +C 9.79065040 9.70247260 8.75701460 1.03505003 0.91640635 0.48607860 +C 10.49308420 9.14051180 11.44188940 -3.00832096 1.73227340 -10.43102427 +C 9.52093060 8.37964980 10.65537420 1.54279162 0.65254497 2.19201861 +C 11.37295160 11.75897980 8.71633300 1.61994406 -5.04549475 0.49759893 +C 12.09516180 11.11235880 11.48650920 -1.84845260 -4.06760581 0.20940019 +C 8.18702140 7.82091780 8.58920300 2.30196409 -0.91368397 -0.85426603 +H 7.64176020 11.22987620 10.32466520 -1.15344664 -1.68944828 -1.53943661 +H 8.89440100 11.50969960 11.02036000 4.02734147 -1.64969764 0.68634472 +H 9.57337100 9.97946260 7.73703000 -0.14460420 0.14879341 -0.53861607 +H 10.70664760 8.92947980 12.35620960 1.40082122 -1.26831629 5.81049745 +H 9.06851300 7.56819740 11.18103120 -0.54589412 -0.86315471 0.41903582 +H 11.03970980 11.79847820 7.74664000 -1.10916633 0.14180126 -2.56853346 +H 11.17615680 12.60431780 9.19204920 -0.95113349 4.01614915 2.27122618 +H 12.46157840 11.63275760 8.64720760 0.18353320 0.08698047 0.12232392 +H 13.00127820 11.05648940 11.02299720 2.93964019 -0.03958743 -1.44623831 +H 11.82007380 12.07248060 11.53923600 -1.17887382 4.00004335 0.26702300 +H 12.23353920 10.71426280 12.49231140 -0.15775342 -0.09463895 0.22821435 +H 7.55578220 8.38729340 8.03175200 -2.04844628 1.92788468 -1.93170335 +H 8.69744240 7.13842440 7.91728740 0.24561025 -0.38396911 -0.43748105 +H 7.63726980 7.25591800 9.21744120 -2.12772275 -2.19185947 2.27299746 +O 8.06512660 11.83957620 10.87932620 -2.91226940 3.35579321 0.86343189 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2,4-trimethylbenzene perturbation=3.0 energy=-138.49119937 stress="-0.0012047967402221628 0.00040190836118833974 -0.0005476987359619822 0.00040190836118833974 -0.0010989786064415402 0.0002175317224551527 -0.0005476987359619822 0.0002175317224551527 -0.0006899628827738292" free_energy=-138.49119937 pbc="T T T" +C 9.20846880 9.59150140 9.69293860 1.25506305 -0.06048662 0.23029756 +C 9.85520300 8.50807940 10.45119780 0.27634588 4.38847450 -2.42136650 +C 11.39220420 10.78943320 9.29702300 0.42774284 -3.03288155 1.81234303 +C 10.01144720 10.65907400 9.16570520 -0.10280913 -2.76889181 1.69150774 +C 11.21850440 8.66966100 10.56334660 1.92459834 2.18153521 -1.12506862 +C 12.06644520 9.73818720 10.03456320 -5.63997424 0.11809684 -0.86260802 +C 7.71090040 9.59956040 9.45011260 3.66155753 -7.08290529 4.67838837 +C 9.12688200 7.42883980 11.02333240 -1.08168180 0.03008226 -0.80093247 +C 12.12366200 11.91098120 8.75146760 0.83777870 -1.02910316 -1.99148788 +H 7.51772880 12.22200960 11.14272800 -6.32255685 -1.87344411 -2.41427065 +H 8.95192900 11.85746720 11.05016780 0.68975007 -0.77659623 -0.52799981 +H 9.49390460 11.36388320 8.63397680 -1.34755196 2.07237498 -1.53422133 +H 11.77220440 7.95082880 11.06666940 0.97077416 -1.73331559 1.21750311 +H 13.08561720 9.77641020 10.16189180 2.44160602 -0.17934733 0.45311267 +H 7.40108480 10.33564440 8.96713320 -2.78229999 6.65996535 -4.39063185 +H 7.45534760 8.65279580 8.96880720 -0.24701200 -0.16081552 -0.43390420 +H 7.22639300 9.50589340 10.42163680 -0.41310682 0.24206201 0.37046133 +H 8.42904000 7.74868680 11.74164200 -1.25708537 0.53892293 1.25971738 +H 8.58676680 6.90278640 10.27141220 -0.82533008 -0.70544394 -0.88244547 +H 9.76558400 6.76021260 11.45593760 1.83542559 -2.08725251 1.44932730 +H 11.72329620 12.23401640 7.79956900 -0.23121424 0.17009155 -0.60764743 +H 12.08192500 12.72069140 9.37289680 -0.11048922 2.54747770 1.94427102 +H 13.17545860 11.67617840 8.60128460 0.38491662 -0.10251572 -0.07209022 +O 8.30939620 12.44351420 11.43601460 5.65555289 2.64391606 2.95774495 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2,4-trimethylbenzene perturbation=3.0 energy=-138.8067137 stress="-0.001030907097605303 1.8469979910968878e-05 0.00031035208200186966 1.8469979910968878e-05 -0.0013743235929260667 -0.00045264522686511545 0.00031035208200186966 -0.00045264522686511545 -0.0006416045251532358" free_energy=-138.8067137 pbc="T T T" +C 10.38623020 10.66896440 9.29100540 0.13099457 -2.09544319 -1.35944915 +C 10.39324380 9.37529280 8.61847100 0.00723267 -0.27870918 4.51948016 +C 10.40792440 9.48062040 11.48293200 0.15470301 3.19557133 1.29462092 +C 10.40338920 10.68967020 10.66090000 -0.07381516 -3.22075783 1.01865581 +C 10.40818040 8.22580040 9.53170600 -0.09787224 1.23930241 -3.22903789 +C 10.41055900 8.24082020 10.90840060 -0.06314917 4.52102276 -2.97005395 +C 10.39134420 11.90863080 8.48823000 -4.37863761 -0.95979889 2.24857833 +C 10.39964940 9.25665820 7.16905500 -0.99227710 1.89405992 1.89140828 +C 10.40940320 9.67883520 13.02959940 -1.71304411 -1.42420946 -2.82847256 +H 6.64844360 11.22457720 10.31241600 -0.59660366 -0.12150685 -0.23443164 +H 8.08815900 11.12624340 10.62190220 2.56533781 -1.56931747 -0.46571103 +H 10.40322140 11.60085740 11.16443180 0.04667953 1.77504116 0.95809613 +H 10.41188620 7.28595700 9.01076560 0.02187794 -0.80355130 -0.21174214 +H 10.42831180 7.41714440 11.43339360 0.08194855 -4.46710185 2.81699596 +H 10.33122380 12.74383740 9.12469720 -0.02852128 1.45250763 0.93865906 +H 11.17772920 11.97943620 7.91642820 4.58793370 0.41639676 -3.33508095 +H 9.50797480 11.94190700 7.84597020 -0.26717392 0.03903454 -0.27168571 +H 9.54627160 9.70961260 6.75067360 -1.51905235 0.74317362 -0.74689525 +H 11.20269060 9.74912860 6.76637640 2.41225234 1.47334227 -1.21672784 +H 10.43685340 8.31055440 6.86919900 0.10983250 -4.34605121 -1.34011601 +H 10.95277060 10.48557300 13.36543660 1.41386521 2.09910629 0.64584468 +H 9.38603160 9.76635460 13.36912000 -0.64745503 0.26101514 0.22181207 +H 10.76836640 8.79080920 13.45465000 0.81199196 -1.49761733 0.94541784 +O 7.34932540 11.64985660 10.81354060 -1.96704816 1.67449073 0.70983487 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=3.0 energy=-65.76468753 stress="-0.0026396412324930113 0.0005689953455598445 -3.0213142153971446e-05 0.0005689953455598445 -0.0003728992248692786 -0.00020936133110749735 -3.0213142153971446e-05 -0.00020936133110749735 -0.00046856237337001595" free_energy=-65.76468753 pbc="T T T" +C 10.99436080 10.75870540 9.53606960 0.95930098 -2.13549271 2.97018480 +C 11.03025180 9.97199780 10.89953100 1.78638568 0.08270004 -2.62809596 +H 7.68923580 8.34708360 9.04734640 -13.45235857 2.49062418 4.94767334 +H 8.85263240 7.51753220 9.32733500 -0.16063921 0.26742601 -0.21665703 +H 11.68174400 10.36342820 8.86497580 1.79165807 -1.23825164 -1.54501927 +H 11.28687620 11.71772620 9.72157540 0.96229361 3.16639683 0.67045690 +H 12.05341980 10.01431360 11.27362200 0.23193757 0.32294675 0.65765456 +H 10.91238120 8.93212340 10.61552780 -0.44079792 -1.06685406 0.00137035 +H 9.40887220 9.90712680 8.84495920 0.05875937 0.07978401 -0.00175967 +H 9.42201100 10.69478160 11.30461280 -8.34419735 3.28765439 -5.49890916 +O 8.44150520 8.20605120 8.76933900 13.64524125 -2.70011943 -4.72249412 +O 9.75581840 10.80353000 9.06420960 -4.07567561 0.06799045 -1.64759647 +O 10.08678500 10.43492760 11.75488460 7.03809212 -2.62480481 7.01319174 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=3.0 energy=-66.25675039 stress="-0.00170253490444641 -2.546413389781502e-05 0.0005373325504962954 -2.546413389781502e-05 -0.00019788915646621325 -0.0004581001248373728 0.0005373325504962954 -0.0004581001248373728 -0.0005278985843506325" free_energy=-66.25675039 pbc="T T T" +C 10.33665060 9.89158980 10.75678240 -2.93756118 1.32266092 -1.62741887 +C 9.89963640 10.70926300 9.48083300 -2.19760573 3.33808655 9.13059862 +H 7.28677400 7.51740660 9.24437900 -5.32431177 -1.19875908 1.55011715 +H 8.63233500 6.88618300 9.10964240 -0.05527463 0.01238907 -0.01049798 +H 10.03150820 8.90933460 10.56084060 -0.41259793 -2.28693157 -0.26586314 +H 9.75857660 10.20807640 11.62771220 -0.12161780 0.38464347 0.13596270 +H 8.86166020 10.65953440 9.39815060 -2.02419080 -0.37638510 -0.42659923 +H 10.34491760 10.41526440 8.71494560 4.15956141 -2.65246547 -7.14264389 +H 12.14335580 9.64527940 10.38330660 2.56757888 -1.88527442 -3.05815790 +H 11.00330980 12.15154600 10.16001900 2.31807120 0.15414571 1.01803038 +O 8.12037720 7.70421300 9.00088040 5.39050954 1.19628852 -1.55526353 +O 11.64406140 10.03073320 11.02908100 0.76747453 2.20257550 3.78398406 +O 10.15394060 12.11111820 9.78167880 -2.13003570 -0.21097409 -1.53224837 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=3.0 energy=-66.99385886 stress="-0.0006421271766444191 -0.00014440243166479242 -0.000218508300180534 -0.00014440243166479242 -0.0009538479404579763 5.801540154392447e-05 -0.000218508300180534 5.801540154392447e-05 -0.0006948399418312121" free_energy=-66.99385886 pbc="T T T" +C 9.75564980 11.20598260 10.13116280 2.15847787 -0.22702949 -2.29052133 +C 10.90466920 10.57957300 9.27882040 -0.15044137 2.07370577 1.62937555 +H 7.54259540 7.70095500 9.50859620 -0.58770397 -0.23038087 -0.00626224 +H 9.01820220 7.50368800 9.50883120 3.36699530 -3.35491995 -0.10864715 +H 9.05476720 11.57943000 9.45166320 -1.93018087 0.52664152 -1.41431670 +H 10.14943600 12.05830460 10.57290920 0.96658586 1.84170440 1.41666367 +H 11.40643400 11.31666660 8.64168460 -0.13557909 0.30630796 -0.12399071 +H 10.50725760 9.83979520 8.67803380 -1.05820077 -2.02418689 -1.72438818 +H 8.85919700 9.67112660 10.65408540 -1.82740410 -3.03538428 -1.54624683 +H 11.45948820 9.79751760 10.89583580 -2.20831504 -1.46875389 4.09050015 +O 8.39093500 8.14775880 9.52875120 -2.79418006 3.58806411 0.13769970 +O 9.27781920 10.36691460 11.07727560 0.80961322 1.23333096 3.22717426 +O 11.86763140 10.06267920 10.13992360 3.39033303 0.77090065 -3.28704018 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=3.0 energy=-66.6246199 stress="-0.000987682737006769 -0.00015576579183597587 3.751185682012419e-05 -0.00015576579183597587 -0.0002640803607462052 -0.00016541617606906977 3.751185682012419e-05 -0.00016541617606906977 -0.0010605795190991717" free_energy=-66.6246199 pbc="T T T" +C 10.90906160 9.84344480 10.02007500 2.52659851 1.00405649 -1.21022231 +C 10.60804960 11.16931120 9.38406580 -3.34778800 -2.03596914 1.63235154 +H 7.59563020 7.87021160 9.35626580 -7.73802506 2.68818992 3.67104878 +H 8.58674400 6.80774780 9.43006620 0.24077576 -0.65329690 0.29214171 +H 11.81648260 9.38312380 9.58693340 0.18704265 0.07134874 -0.37222627 +H 10.16740880 9.14653940 9.91656140 -2.46213405 -1.74195578 -0.80221666 +H 10.35765720 10.98024040 8.39891240 -0.42417840 -0.14589125 -2.55037676 +H 11.39197180 11.81012320 9.45343120 2.63649124 2.36087491 0.33301466 +H 11.84314080 10.42678220 11.61033620 1.35108802 0.77991926 0.31793573 +H 9.47317560 11.57111320 10.89840920 0.20762282 -0.31166509 2.39693707 +O 8.33421340 7.62343960 9.00101860 7.52391997 -2.03871902 -3.97675299 +O 11.05476200 9.96763720 11.37118600 -1.02363205 -0.47366660 2.78016583 +O 9.38550980 11.69679760 9.97792520 0.32221858 0.49677447 -2.51180034 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=3.0 energy=-66.60229843 stress="-0.0011447932682254254 -2.8433694143691254e-05 -0.00019023236642150862 -2.8433694143691254e-05 -0.0009240161045795234 0.000600920745878356 -0.00019023236642150862 0.000600920745878356 -0.0005263970083266365" free_energy=-66.60229843 pbc="T T T" +C 10.38486800 9.99912160 9.54397600 -0.77115067 1.24737727 0.21574998 +C 9.54431920 10.84275820 10.50619080 5.95147677 0.97679936 -1.67400404 +H 7.32156140 7.30915220 9.45553780 -1.80428693 -0.88986541 0.49075247 +H 8.76397020 7.24627960 9.43280100 5.30131221 -3.95204436 1.70016367 +H 9.82965220 9.80278860 8.67047180 -0.98609503 -0.33440966 -1.55259347 +H 10.60779840 9.08822480 9.98567520 0.39769502 -2.14076243 1.14733029 +H 8.70358760 10.41191320 10.75292660 -4.66672420 -2.53226978 1.43156951 +H 9.38288440 11.75919740 10.03556740 -0.89057670 2.03723614 -1.28408918 +H 11.54642640 11.25893880 8.66445980 -0.38430712 2.72501272 -2.20804839 +H 11.20580340 11.30600540 11.44159560 1.41703961 0.27297237 -0.76566315 +O 8.09704700 7.76737240 9.20618200 -3.51648484 4.84363100 -2.19047503 +O 11.64108720 10.55080620 9.23563920 1.20653550 -1.95779006 2.16202444 +O 10.30587060 11.10642700 11.64200760 -1.25443361 -0.29588716 2.52728289 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=3.0 energy=-66.42431705 stress="-0.000600019153643613 -0.0005779092441991025 9.343925510862129e-05 -0.0005779092441991025 -0.0013589227815051137 0.00015792590324633456 9.343925510862129e-05 0.00015792590324633456 -0.0014590954078662838" free_energy=-66.42431705 pbc="T T T" +C 9.54665540 11.11086080 10.43281900 2.03225498 -2.19018488 0.13948233 +C 10.71603100 10.22284780 10.92594480 -1.62729477 1.05443480 0.63769246 +H 8.44738000 7.10559360 9.49264360 -0.11420678 -5.74406359 -0.89178339 +H 9.28248480 8.22657220 9.79470840 4.92963772 1.55324282 0.95916710 +H 9.35762160 11.88071860 11.07761840 -0.62364538 2.19379937 2.37637928 +H 8.68397000 10.51930380 10.31077720 -1.43917340 -0.98364672 -0.07668954 +H 10.43495900 9.82153400 11.87988120 -0.19574257 -0.77616259 0.79299654 +H 11.55872580 10.84915740 11.12320900 1.20488737 0.79412974 0.04438712 +H 10.42966000 12.30937020 9.20300900 2.20536414 2.81255875 0.28370968 +H 11.05069560 9.57408240 9.25809280 0.60664620 3.99741847 -9.02714276 +O 8.43657560 7.98105180 9.62572300 -4.80855786 4.13187455 -0.07786834 +O 9.86537540 11.59254180 9.20027980 -1.83209327 -1.85912999 -3.19105588 +O 11.00571020 9.21149660 10.02532660 -0.33807640 -4.98427073 8.03072541 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=3.0 energy=-67.1277545 stress="-0.0005964285819642388 -0.00017528422669141973 7.41771465499592e-05 -0.00017528422669141973 -0.001241343397588042 -2.6640508571824996e-06 7.41771465499592e-05 -2.6640508571824996e-06 -0.00011775751034601541" free_energy=-67.1277545 pbc="T T T" +C 10.76525240 10.77314860 10.81520660 -1.83338694 3.68054869 -1.42602601 +C 10.70043100 11.03120000 9.29117600 -2.05614717 -1.77035244 1.97969779 +H 8.83070160 8.77992900 10.29611500 1.06270609 1.98260105 2.92696595 +H 8.68043100 7.46302220 9.72921380 1.00223023 -7.31147131 1.32441524 +H 10.90297360 11.75914900 11.30219240 0.51954854 0.00939525 0.05278125 +H 11.51533040 10.12541220 11.06323740 2.30505722 -1.85079328 0.61636919 +H 11.50238180 11.59811980 9.02767520 2.66273948 1.89431168 -0.94401766 +H 9.79304840 11.57901900 9.04519020 -0.60012714 0.59302305 0.09467539 +H 8.82475440 10.84257340 11.29681720 0.31086644 0.26823757 -0.14598379 +H 10.00734980 9.29537080 8.71049680 -1.61662643 -0.98369175 0.42140611 +O 8.55689180 8.30569540 9.55748020 -2.03938833 5.32905637 -4.19622554 +O 9.58786180 10.23936540 11.32413580 -1.68377464 -1.61416604 0.77210771 +O 10.75172640 9.85867880 8.56799880 1.96630265 -0.22669883 -1.47616564 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=3.0 energy=-65.28577547 stress="-0.0011962100651818474 3.098148441038592e-05 -8.751857827633582e-05 3.098148441038592e-05 -0.0006576787080277436 0.0007841072848589653 -8.751857827633582e-05 0.0007841072848589653 -0.0023854959374526408" free_energy=-65.28577547 pbc="T T T" +C 10.10141500 11.53408280 10.39660200 -0.08857118 -2.80730145 0.61325821 +C 9.40048380 10.14866840 10.23175040 10.42475706 1.19442085 4.45447545 +H 8.28779000 6.86264020 9.44167520 -1.74003605 -8.36899268 10.81926723 +H 9.14112160 7.81890220 8.96345860 2.30944500 1.73853813 0.02349408 +H 9.46182860 12.13584440 10.91634320 -1.88635588 2.06220189 1.91802147 +H 10.19104680 11.93986640 9.46764760 0.59051963 1.28143286 -3.00715167 +H 8.58148100 10.15668120 9.81544180 -8.61607536 0.32190666 -4.48379811 +H 9.35769280 9.74199580 11.21035460 -0.68390210 -0.58264495 1.60386787 +H 11.32644560 11.35732680 11.83323720 -0.53672776 -1.09135363 7.34271596 +H 11.16967300 9.42789840 9.75091560 2.79069705 0.63903299 1.11583100 +O 8.36038060 7.34480080 8.78285300 -0.53996624 6.65319643 -10.87347761 +O 11.39444580 11.48750980 10.97566860 0.71162391 0.66561813 -7.22765572 +O 10.28625880 9.33068820 9.51107560 -2.73540810 -1.70605521 -2.29884815 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=3.0 energy=-66.18606493 stress="-0.0015437300843679869 -0.00015639556010677746 0.00019084782291188453 -0.00015639556010677746 -0.0009970210894741326 -0.0003006175497427406 0.00019084782291188453 -0.0003006175497427406 -0.0007148518678472031" free_energy=-66.18606493 pbc="T T T" +C 10.70639640 9.97530140 10.87921400 -1.34326487 -0.81889796 -2.71758098 +C 9.53934060 10.59648920 10.08432500 0.63564438 -0.44988561 5.18380949 +H 7.60595060 7.49826980 9.21379100 -12.42959962 0.03393292 -0.16100479 +H 8.70656040 6.65809660 9.45907620 0.90215255 -2.09089894 0.58181596 +H 10.55094900 8.91870620 10.92686280 -0.27777686 -1.28964787 0.35482228 +H 10.79919680 10.37718180 11.82566580 -0.01562588 1.04314360 2.31347938 +H 8.62895140 10.41376420 10.64398680 -0.65810226 -0.40569771 0.24203308 +H 9.44241040 10.19970700 9.18244840 -0.30677505 -2.28632149 -4.44551253 +H 11.96623520 9.82159500 9.41001180 0.01225460 -1.46333750 -2.56355862 +H 10.54815660 12.17562600 9.81577900 1.97257114 0.45824488 -0.54585896 +O 8.43438900 7.51428120 9.21966340 11.55269435 2.07023360 -0.42224442 +O 11.90810900 10.24218700 10.22816660 1.62894439 2.02021527 2.01536268 +O 9.67360240 11.93313760 10.04733300 -1.67311687 3.17891683 0.16443743 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=3.0 energy=-66.51641686 stress="-0.0008739451267868607 0.0003190537506063202 -0.0003766561327668576 0.0003190537506063202 -0.00027435744866911995 -0.0001891280686948843 -0.0003766561327668576 -0.0001891280686948843 -0.0006326770387486109" free_energy=-66.51641686 pbc="T T T" +C 10.10572720 9.79600280 10.63850360 2.21325190 6.22192679 -0.81940842 +C 11.25587580 10.33003040 9.69637420 -5.56335805 0.56390781 -1.20803552 +H 7.51045340 7.48726440 9.29706060 -3.06585274 0.03438742 1.46308195 +H 8.90407600 7.13712980 9.41504060 1.62634662 -0.86532433 1.09917713 +H 10.35159660 8.92546140 11.01806860 1.33335427 -4.69297974 2.33150407 +H 9.23412420 9.73909140 10.11469420 -2.60291315 -0.24567482 -1.72869590 +H 11.28917640 9.64651920 8.89274260 0.46618754 -1.04050735 -1.25949560 +H 12.13158600 10.38605080 10.17901800 3.66072211 0.45202944 1.99849514 +H 10.59595420 10.84855480 12.22234080 1.65258600 0.06204826 1.36849260 +H 10.50072300 12.10167860 9.73140820 -1.88507064 2.87096715 3.70690391 +O 8.29307800 7.52011040 8.81831900 1.43533834 0.81293545 -2.57474365 +O 9.85683420 10.82627940 11.64916540 -1.68162159 -0.60360037 -1.32447028 +O 10.83743040 11.58975060 9.07557380 2.41102938 -3.57011571 -3.05280544 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=3.0 energy=-91.43623494 stress="-0.0010570250545500909 -0.0003473017598535164 -0.000855221991265746 -0.0003473017598535164 -0.0009485876652232823 -0.00014576912867657793 -0.000855221991265746 -0.00014576912867657793 -0.0007295372525261106" free_energy=-91.43623494 pbc="T T T" +C 11.09090220 11.30844580 9.49186840 -3.71067761 -6.42034933 1.84831613 +C 9.93579020 11.15063440 10.55246340 0.19665989 1.05376020 -4.06764874 +C 11.42555540 8.93475080 9.67869880 -3.09310153 2.15134125 -0.34674522 +C 10.25535560 8.83620700 10.68047460 0.95015883 1.93026085 -2.70004310 +H 6.17480000 9.31154520 9.89207460 -1.20567950 -0.66337444 0.79719771 +H 7.57077340 9.68176140 9.74671000 4.99378209 -0.19842801 2.40691172 +H 11.55233600 12.15065140 9.56558960 3.20747746 5.41665514 0.51227601 +H 10.67404080 11.13932160 8.54140320 -0.89556720 0.14544599 -1.83344209 +H 11.03679600 8.72146800 8.67636900 -0.14035312 -0.00959923 -0.46930044 +H 12.14295400 8.24359000 9.90004400 2.37471412 -1.90145962 0.72865936 +H 10.28657120 11.33134500 11.48715760 1.26018270 0.71211197 3.31757514 +H 9.14801040 11.82686160 10.27048040 -0.54738824 0.89656027 0.11194155 +H 9.78811300 7.91941560 10.59786760 -1.57130321 -2.04742585 -0.42209356 +H 10.65296980 8.89598420 11.62068840 1.11914743 0.40120419 3.07548409 +O 6.78603540 9.74737220 9.32209900 -3.82526088 0.91780519 -3.23709984 +O 9.33537780 9.91847240 10.45636360 -0.73902708 -2.39642957 -0.01919062 +O 11.99416260 10.23308600 9.72567680 1.62623586 0.01192100 0.29720188 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=3.0 energy=-91.50824034 stress="-0.0013005008330227658 0.0005774433841994556 -0.0007596858574757203 0.0005774433841994556 -0.0014059282732981446 7.2772064257049486e-06 -0.0007596858574757203 7.2772064257049486e-06 -0.0004585743671837757" free_energy=-91.50824034 pbc="T T T" +C 11.19934900 10.76803800 9.21298500 0.94338802 -0.59223909 2.94011131 +C 10.80254460 11.01945160 10.64990400 -1.92241036 -1.58480113 -1.67278388 +C 10.35577000 8.54858560 9.35284300 -0.26036133 6.34805287 2.15001727 +C 9.91866040 8.84585160 10.80056820 1.25634902 -0.16684795 -2.31253037 +H 6.51522920 10.80399120 10.11882300 0.01065823 0.02596905 0.06493993 +H 8.00151500 10.52621900 10.16627120 3.98582898 0.34929836 3.06518728 +H 12.10036660 11.27222760 9.00860640 1.44911420 1.05873276 -0.40779560 +H 10.47334940 11.07922420 8.58081140 -2.78784025 1.27811439 -2.35809588 +H 9.55616020 8.81347540 8.72362820 -1.47548688 0.35802561 -1.27478368 +H 10.60755340 7.61796220 9.22545200 1.86736079 -5.34397563 -0.79542363 +H 11.56303620 10.79670020 11.29905620 2.41942558 -0.78648137 1.81820854 +H 10.52577380 12.00274480 10.80316460 -0.94827051 2.36251832 0.37647155 +H 9.05079240 8.33767560 11.00484100 -2.45968596 -1.49886226 0.61798068 +H 10.66643640 8.52583160 11.45217940 1.77321898 -0.85671112 1.50059325 +O 7.28014360 10.46730120 9.63000820 -4.06158345 -0.37721211 -3.18236151 +O 9.66051040 10.17713180 11.01204920 -0.20411549 2.54573233 0.01212335 +O 11.48144820 9.43796860 9.03958620 0.41441044 -3.11931303 -0.54185862 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=3.0 energy=-91.36557206 stress="-0.0017252890562213853 -0.0010273840777791981 0.00015857262345592206 -0.0010273840777791981 -0.0007621166631368686 -0.00033360370077870505 0.00015857262345592206 -0.00033360370077870505 -0.00010778182489878959" free_energy=-91.36557206 pbc="T T T" +C 10.53762940 11.00183900 9.22771800 3.24606675 -0.09942347 -2.03965252 +C 11.66395240 9.89583920 9.12774140 -5.75383128 -0.54321860 3.79822868 +C 9.63616700 10.11804520 11.19648040 1.85769027 -0.35311252 -2.97619634 +C 10.63594720 9.02473560 11.12058540 1.17541822 -0.11364119 1.02380139 +H 6.64758400 9.04451440 8.95188340 -0.25615982 -1.19601067 -0.72924595 +H 7.54452760 10.07807860 9.40644960 8.62903103 2.66916958 -0.43992296 +H 10.31317800 11.33408620 8.21318060 -0.35010451 0.05064428 -0.38219169 +H 10.99994240 11.83392080 9.70668320 0.56809539 1.28911962 0.86395528 +H 10.04467000 10.88224600 11.74414540 1.02309279 2.43270331 1.71998819 +H 8.74564020 9.81925140 11.59133800 -2.82679398 -0.90517686 0.99140674 +H 11.21761940 9.11251000 8.57598020 -0.38249371 -1.40373739 -1.18285028 +H 12.52356900 10.19718940 8.74403960 4.12556115 1.54878002 -1.54916875 +H 10.94659080 8.66614480 12.12194400 -0.18933597 0.19150698 -0.02192834 +H 10.25432460 8.18888100 10.61200700 -1.04171649 -1.62699338 -0.99025155 +O 6.72140720 9.84041520 9.45345540 -8.39277820 -1.47104405 1.12989070 +O 11.84873920 9.38730980 10.48792680 1.20149548 0.79545802 -0.56314548 +O 9.40989840 10.62157200 9.84452320 -2.63323713 -1.26502370 1.34728289 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=3.0 energy=-91.60206332 stress="-0.0004234924921455951 -9.29525359854758e-05 0.00012704726642332492 -9.29525359854758e-05 -0.000455441616440294 0.00035185381104769646 0.00012704726642332492 0.00035185381104769646 -0.0011310344605422917" free_energy=-91.60206332 pbc="T T T" +C 11.31754200 11.19014560 10.42598980 -2.74295085 0.75437584 1.17728856 +C 9.84593460 11.15643960 9.93129100 3.24784064 -4.31278771 0.86731888 +C 11.45117500 8.85079660 10.43289800 -2.65410140 0.94185463 4.63827548 +C 10.05839980 8.76358560 10.00192520 -2.48465605 -0.92192575 -1.02046370 +H 6.39994300 9.40888380 8.74154560 -3.25880545 -4.22271175 -4.10282577 +H 7.74296260 9.90273200 9.05598340 0.31948130 0.08665548 0.15008466 +H 11.42149820 12.03761500 11.09481060 0.21123042 0.67256676 0.14202025 +H 11.97322020 11.26257180 9.62625240 1.60332634 0.27806866 -2.04231468 +H 12.07351180 8.82990960 9.66401440 3.23031767 0.02951680 -3.66531918 +H 11.61722120 8.03489520 11.12286820 0.51203224 -0.39149231 0.40341532 +H 9.20410180 11.14862100 10.74118220 -1.61289895 0.11062360 2.10212187 +H 9.65202080 11.91543460 9.31741420 -0.98168184 3.06913775 -2.97599636 +H 9.84341320 7.90174140 9.31763120 0.44313483 0.12984936 0.40767576 +H 9.28456080 8.68909620 10.79333000 0.56640811 -0.22851468 0.53934600 +O 6.79419840 9.96950920 9.28912440 3.01221524 4.10711635 3.94777577 +O 9.65662520 9.86818980 9.21956260 -0.15514447 1.99228985 -0.93509652 +O 11.59109740 10.09138140 11.21746240 0.74425222 -2.09462286 0.36669368 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=3.0 energy=-91.90144013 stress="-0.000969026629052157 1.0644275904790436e-05 3.461912331007845e-05 1.0644275904790436e-05 -0.0005744078199945733 -6.274938648761489e-06 3.461912331007845e-05 -6.274938648761489e-06 -0.0007924455540775796" free_energy=-91.90144013 pbc="T T T" +C 10.67204700 11.55106420 9.79949820 3.62671554 0.23220125 -0.84487594 +C 9.40934300 10.94068920 10.06012360 1.16505724 -2.77871671 -0.80411232 +C 11.83956400 9.57505260 10.08043380 -0.78199594 -2.10555912 0.42169342 +C 10.46796620 8.87312200 10.30753320 2.38455641 -0.19197490 0.08525492 +H 6.50564940 8.13749800 9.44760500 -0.37379437 -0.58617959 -0.53392954 +H 7.70486360 8.91758240 9.83357440 5.40343600 0.83981782 -1.36069387 +H 10.76319100 12.54072200 10.13947900 -0.24465894 1.74738117 0.76424272 +H 10.96154140 11.61240820 8.73389240 -0.37597672 -0.31008446 -0.22182290 +H 12.06943680 9.46387680 9.04107960 0.35126419 0.03293174 -1.41172829 +H 12.61877020 9.05215900 10.63310320 0.28446117 -0.10373081 0.36655556 +H 9.17880740 10.98854820 11.05962960 -0.76705657 0.02791065 2.93245764 +H 8.67282940 11.38073260 9.51122300 -2.43072685 1.22710559 -1.73393820 +H 10.48655860 7.85255000 9.95044020 0.08390432 -0.59643788 -0.32865968 +H 10.28753300 8.84440340 11.35488380 -0.32761984 -0.05277139 1.63923410 +O 6.84945980 8.78588900 10.05552040 -5.13114298 -0.29082046 1.90135151 +O 9.47553140 9.53814100 9.65162820 -2.03271651 1.27887124 -1.20037850 +O 11.80500760 10.88743780 10.46941620 -0.83370615 1.63005585 0.32934937 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=3.0 energy=-90.89320411 stress="-0.0013574776973802162 5.568408553824281e-05 0.00034354264870321594 5.568408553824281e-05 -0.0008505803057590091 -0.000217850101835664 0.00034354264870321594 -0.000217850101835664 -0.0011567573049933748" free_energy=-90.89320411 pbc="T T T" +C 9.99751680 9.87798700 11.10694340 -0.24633687 -3.53015814 2.70079203 +C 9.40863460 10.39413480 9.91377660 0.22910241 -1.91981190 -0.99074128 +C 12.13831260 9.85345560 10.15320500 0.64722647 -0.92127989 2.58282255 +C 11.56384080 10.36572840 8.95832980 -1.52307893 2.89899519 -1.78107558 +H 5.67445580 8.77872620 9.91315600 -2.61566815 -2.48003842 -0.25314774 +H 6.92979520 9.24738740 9.60243840 10.46130759 -2.92447466 -6.70710669 +H 9.34219180 9.17689480 11.69173600 -0.09580481 0.43547649 -0.53566568 +H 10.27966900 10.58792600 11.81165620 0.41924160 2.24805381 1.38697432 +H 12.48645400 10.67947860 10.79579420 0.11764078 0.11978809 0.17104130 +H 12.99043340 9.19819920 9.94758120 0.11430370 -0.20684256 0.02860221 +H 9.08545580 9.56662820 9.29028060 -0.59730687 -0.88948196 -0.46998289 +H 8.61514920 11.00212900 10.12092520 -2.58341647 1.80110785 0.63131053 +H 12.21789140 11.05016400 8.37087300 -0.17461429 -0.01883840 0.53050517 +H 11.28143460 9.62590400 8.27598400 -0.48865895 -1.86745100 -1.27090411 +O 6.26539320 9.46225640 10.04483740 -7.86843799 5.38286472 6.95917528 +O 10.31030600 11.11713940 9.22463620 3.15078943 2.09582976 -1.93699885 +O 11.15514660 9.07886960 10.90124120 1.05371135 -0.22373899 -1.04560057 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=3.0 energy=-91.05278996 stress="-0.0005243838282826103 -0.0006529508584875239 0.00015861025975595112 -0.0006529508584875239 -0.0019129108864849567 0.0005642175327390723 0.00015861025975595112 0.0005642175327390723 -0.0004966927114456619" free_energy=-91.05278996 pbc="T T T" +C 9.52757500 10.40151160 9.14196620 3.43230886 0.70324955 1.44146729 +C 10.87096920 9.95258340 8.52472320 -0.36644256 3.13165628 2.75088238 +C 10.46467420 10.09997840 11.37182640 -0.53088189 1.62997699 -4.31325626 +C 11.73360540 9.76924860 10.71301380 2.09615675 -1.20960059 0.69420546 +H 6.25276700 8.81158160 10.39040900 -4.90464366 -12.74906719 1.92788943 +H 7.42334160 9.60798460 10.52502200 3.49518109 0.13386563 0.99139865 +H 8.73795060 10.09409240 8.57765000 -2.57620217 -0.95732242 -1.74902390 +H 9.49717980 11.49380820 9.27411300 0.11738861 0.26679505 -0.23100607 +H 10.45092920 11.15987100 11.48953060 -0.19633734 1.37850801 0.59062168 +H 10.31433840 9.60612300 12.24204660 -0.79428623 -1.77889784 2.82065561 +H 10.88020640 8.94316200 8.35846080 0.06493473 -3.08170663 -0.43048634 +H 11.02555040 10.49554440 7.63979100 0.60526631 0.83346088 -1.49229169 +H 12.62715000 10.08057360 11.27428900 -0.12062972 0.10873040 0.53283275 +H 11.85605740 8.70029840 10.57751260 -0.21647203 -1.09384408 0.33411303 +O 6.54274180 9.56764080 10.27637700 1.46436392 12.60259622 -2.90168751 +O 11.94923700 10.32210080 9.47167520 -0.89654187 1.03862576 -2.62322379 +O 9.39459200 9.79337900 10.40697420 -0.67316282 -0.95702600 1.65690927 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=3.0 energy=-90.54719374 stress="-0.0014457186179907089 -0.0013548142644324373 -0.00018858725441214477 -0.0013548142644324373 -0.0012936359344484078 0.00039464947983342837 -0.00018858725441214477 0.00039464947983342837 -0.00012113822376405009" free_energy=-90.54719374 pbc="T T T" +C 11.71189060 10.19701940 11.06418680 -1.37402959 1.53235968 -4.68860121 +C 12.04631460 9.59285180 9.64537160 -2.56080151 -3.80214961 6.87949761 +C 9.47814340 10.72458540 10.31102700 3.35741854 -6.07178355 0.06339918 +C 9.83552940 9.96750840 8.99267960 1.06258000 1.11292310 1.41155005 +H 5.61273880 8.94632040 9.82488640 -8.58121701 -6.50903178 0.79345510 +H 6.94603760 9.13745600 10.41468100 -0.49895660 0.26437327 -0.49417791 +H 12.54856800 10.69386760 11.38728960 2.09044099 1.67780556 1.20401144 +H 11.40642040 9.49613660 11.74531020 -1.01274821 -2.23732118 1.80876732 +H 9.12284900 9.92251780 11.02337100 -0.48773661 0.36790086 -0.23755862 +H 8.82120340 11.45907060 10.20380840 -3.01099656 3.40522466 -0.56953153 +H 12.41300900 10.22570160 9.03772120 2.92576478 5.15436717 -4.48340153 +H 12.68830560 8.76523040 9.81319580 1.35859333 -0.91616325 0.08169320 +H 8.97661600 9.51905740 8.61332040 -1.53591029 -1.44832709 -0.81219903 +H 10.15216400 10.71423660 8.28390780 0.40724750 0.67024359 -0.72802639 +O 6.27945280 9.45461340 9.76064480 9.12764523 6.24362821 -0.28557491 +O 10.90939220 9.00635660 9.17402700 -3.22579214 -0.67855879 -1.31353537 +O 10.66205060 11.20174320 10.83906080 1.95849816 1.23450916 1.37023260 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=3.0 energy=-91.38871207 stress="-0.0014653398192939105 -0.0007110060746181625 -0.0006942452695662255 -0.0007110060746181625 -0.0008577633902270959 0.00048804826499687746 -0.0006942452695662255 0.00048804826499687746 -0.0012756963142923927" free_energy=-91.38871207 pbc="T T T" +C 10.11889960 11.04222080 9.23837680 0.16634745 -0.39018167 1.09869658 +C 10.97670960 9.89224320 8.74960160 -3.83114317 1.57660474 -1.51122464 +C 10.24023560 10.17744000 11.38380520 1.94681442 -1.89404809 -0.90151294 +C 11.14127800 9.02343060 10.83024880 -0.00034464 2.12871146 1.63414970 +H 6.57626040 9.00148740 9.86069640 -2.59392216 -4.60922848 2.93135580 +H 7.63785940 9.91794200 9.83927500 6.12500441 2.30004859 3.50354622 +H 9.38785160 11.36292160 8.54221080 -0.91500579 0.27545527 -1.01341284 +H 10.74109560 11.89151300 9.50663440 0.45920107 0.52652203 0.16637922 +H 10.89352540 10.92059620 11.72678240 1.32868438 1.81475379 0.63164263 +H 9.69417340 9.85385340 12.20685940 -1.33388402 -0.85752744 1.72043814 +H 10.31853220 9.12495380 8.38224940 -0.94034655 -0.94872419 -0.47549818 +H 11.52997160 10.21829480 7.94197900 1.47430749 0.88725947 -2.17960453 +H 11.84105440 8.68874900 11.60443440 0.46672383 0.23545743 -0.15729043 +H 10.51623800 8.22418380 10.64692440 -1.71825286 -2.32666251 -0.82166350 +O 6.92208400 9.67271080 9.40273980 -3.54091145 2.29284716 -6.45919764 +O 11.78650360 9.44205600 9.66160440 4.18619191 -1.70450958 3.41102037 +O 9.38512560 10.64368860 10.42590860 -1.27946430 0.69322201 -1.57782395 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=3.0 energy=-93.08685299 stress="-0.0014035935057379162 -0.000588702960556894 -0.00018801902742132437 -0.000588702960556894 -0.001568039757530333 -0.0002162669617704111 -0.00018801902742132437 -0.0002162669617704111 -0.0010758957767959961" free_energy=-93.08685299 pbc="T T T" +C 10.55845940 10.20933080 9.66993500 -0.82835612 1.72922823 -0.91252800 +C 10.29900520 10.90209300 8.33614660 -0.29012647 -0.85669898 1.23630347 +C 9.74146460 10.75125360 10.80073900 1.37472963 0.02769911 -1.83360251 +C 11.15260040 10.45891320 7.24973460 1.26067178 -1.64340859 -0.93196610 +H 7.64745020 7.64031900 11.48755700 -3.30333695 -0.70931208 1.67516776 +H 8.86147860 8.39708380 11.51202780 4.88368552 6.93600588 5.00457685 +H 10.37452520 9.20057820 9.55122420 -0.65836518 -2.62897188 -0.22197933 +H 11.57941740 10.28265080 9.88153360 2.16610592 0.30142516 0.59954278 +H 10.39861020 11.93534380 8.43685140 0.24757808 2.26456168 0.41701394 +H 9.28681500 10.75604440 8.05950020 -1.56785512 -0.29710358 -0.27894931 +H 9.99776480 11.74629620 10.97973480 0.61049390 2.38299831 0.29283072 +H 8.74409260 10.73951840 10.54407780 -2.72358085 0.02856210 -0.85753403 +H 12.19764020 10.63689820 7.39078960 1.15152007 0.32308404 0.55335283 +H 11.11183660 9.39018100 7.03213600 -0.26616575 -0.51917806 0.21204124 +H 10.96805340 10.89694280 6.30977380 -0.68802984 0.99501768 -1.42124528 +H 10.75681160 9.89272440 12.23555700 -0.93986208 0.23197811 -0.37619767 +O 8.44146040 7.79934220 11.07629720 -1.66218630 -6.33993359 -6.71983181 +O 9.81646780 10.02842680 11.93463460 1.23307977 -2.22595354 3.56300444 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=3.0 energy=-92.87842826 stress="-0.0014111380547240102 0.00015686739323065774 0.00015915586127619022 0.00015686739323065774 -0.001379637083267568 -0.000467117613803593 0.00015915586127619022 -0.000467117613803593 -0.0005554377329233839" free_energy=-92.87842826 pbc="T T T" +C 10.63155700 10.86167060 9.60311380 1.93850922 -1.30666527 -1.14650077 +C 10.70244200 9.75283480 8.57562460 0.89769673 0.61021469 -1.54971985 +C 10.34173220 10.35270880 10.91592360 -0.13931494 -0.64750243 3.24098590 +C 11.06010000 10.19085840 7.10940840 -2.47967515 3.13493469 4.96934296 +H 6.82017160 7.69708480 11.36206240 -2.53949094 -0.64957351 0.70444062 +H 8.00633940 7.28083260 10.64247680 3.22422148 -6.37774189 -4.82361955 +H 11.57090400 11.37034820 9.64369960 1.06978784 0.67835958 -0.07836381 +H 9.92613240 11.55280080 9.32811760 -2.11613702 2.04605004 -0.89549123 +H 9.78482240 9.24717940 8.53312920 -1.83001600 -0.89848883 0.03479830 +H 11.41255060 9.00382560 8.86505660 0.80982741 -0.63691099 0.47579494 +H 9.42858740 9.80266820 10.98173940 -1.22399895 -0.65310003 -0.35204679 +H 11.07223440 9.64666560 11.32647460 0.50073506 -0.14460494 -0.37440157 +H 10.34180160 10.95023620 6.82414260 -0.55816553 0.27441604 -0.42069563 +H 11.94385440 10.70017140 7.16996740 2.89042674 1.26746402 -0.16285190 +H 11.07284680 9.46507120 6.45873840 0.11854915 -4.19639861 -3.56361255 +H 9.55308980 11.89083480 11.84017940 -1.85086114 1.37659366 -0.36533969 +O 7.68504760 7.91477100 11.12344180 -0.67712765 7.04044136 4.09413795 +O 10.28886740 11.33636780 11.98051820 1.96503370 -0.91748757 0.21314268 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=3.0 energy=-93.26626879 stress="-0.0013808238875033271 -3.860093150599043e-05 9.097505113214046e-05 -3.860093150599043e-05 -0.00022587008529640381 -3.455007973612793e-05 9.097505113214046e-05 -3.455007973612793e-05 -0.0009723893856484366" free_energy=-93.26626879 pbc="T T T" +C 10.66021380 10.68956520 9.42711100 -0.06768233 -0.19628787 2.83988581 +C 10.08554900 11.32458720 10.71872060 -0.41117224 2.31910824 -2.84018691 +C 10.65148800 9.20940760 9.50171660 0.46282811 -1.35297966 0.49213531 +C 10.00751840 12.90557300 10.67395040 3.07508323 -4.43695878 -4.36709584 +H 6.86889960 7.94292180 11.46510960 -3.19357671 -0.40256682 0.90295361 +H 8.04468180 7.34074580 10.88226760 1.18582032 -2.21165554 -1.11108440 +H 10.11905100 10.97842560 8.60959340 -1.72857189 0.98860905 -2.44630897 +H 11.64772600 11.02205180 9.27633880 1.77548600 0.64785354 -0.20575814 +H 10.62835580 11.02971360 11.53184140 1.68657828 -0.90828274 2.46341064 +H 9.10261340 10.97499960 10.83673640 -1.71821381 -0.78645165 0.32667157 +H 11.20255320 8.83516460 10.39010240 0.00822103 0.20795828 0.11589159 +H 9.65464600 8.80614400 9.59443220 -0.78509939 0.00442267 0.16823542 +H 11.00587140 13.24781880 10.47587740 0.92680311 0.54513921 0.14312745 +H 9.47434300 13.19022940 9.81389720 -1.22737639 0.53708269 -1.24320748 +H 9.65400420 13.29352880 11.48305000 -2.32416578 2.46339746 5.19176647 +H 12.04053900 8.81204480 8.20842140 2.15826354 0.63871502 -0.37139144 +O 7.73916420 8.13648720 11.24585380 2.01034846 2.62143039 0.20340595 +O 11.15858160 8.54245620 8.34913400 -1.83357354 -0.67853349 -0.26245066 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=3.0 energy=-93.01576004 stress="-0.0012638292206441865 0.00023323861748363866 0.00043587620174565965 0.00023323861748363866 -0.0012713983424517087 -1.8323266997455866e-05 0.00043587620174565965 -1.8323266997455866e-05 -0.0013088141424463856" free_energy=-93.01576004 pbc="T T T" +C 10.42827040 10.16556400 9.66783280 2.07238436 -0.24203490 0.18386560 +C 9.31374780 10.82222500 9.04349440 -1.26192958 -1.20550596 -1.14648312 +C 11.45008580 11.06316180 10.22357080 0.96925732 1.31509988 0.73187882 +C 8.32054180 9.87102480 8.43358300 1.07194637 0.75836569 -1.95952168 +H 7.07716400 7.82610060 11.53999300 -4.54728871 0.09181648 0.64023150 +H 8.17467560 7.30998060 10.93084980 2.32355768 -4.45681848 -4.39946740 +H 10.17519680 9.53503060 10.44182000 -1.22293769 -1.71510467 2.08509060 +H 10.95659240 9.53057340 9.00947580 0.65505966 -1.10458589 -1.51784976 +H 9.63553320 11.47758900 8.30524740 0.87925813 1.53789907 -1.76297380 +H 8.83494720 11.41488320 9.73617440 -1.42318928 1.60829403 1.93510870 +H 11.82354040 11.75946040 9.51166720 0.25931888 0.92333510 -1.48283811 +H 11.07960000 11.70158380 10.99386360 -0.97431788 0.65769987 0.90104909 +H 8.77995620 9.22094820 7.67984060 0.23555976 -0.03262326 -0.20046449 +H 7.91693400 9.24669420 9.13013740 -1.22437856 -1.94345495 2.36611784 +H 7.49662280 10.35618740 7.94731080 -0.63917357 0.63671870 -0.43772086 +H 13.07507800 9.96912620 10.23900320 0.20045830 -0.22900275 -0.23581759 +O 7.97588360 7.92633140 11.52738320 2.22181055 4.37047621 3.75656213 +O 12.58595420 10.51929320 10.86553480 0.40460426 -0.97057418 0.54323254 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=3.0 energy=-92.14498783 stress="-0.002040843510977788 0.00030619833271255785 0.001132776278494052 0.00030619833271255785 -0.0010371635925945975 -4.334344235114681e-05 0.001132776278494052 -4.334344235114681e-05 -0.000523799192364298" free_energy=-92.14498783 pbc="T T T" +C 10.66148920 10.84828380 9.67479040 -7.62450888 -4.37765807 1.46409187 +C 9.90244080 10.14933940 8.48027800 0.92213775 2.99361968 1.46343756 +C 10.96294700 9.84174780 10.69678240 1.77783337 -1.18314810 2.32085623 +C 9.51051720 11.17698000 7.49333120 1.25961829 -0.32522216 -2.21547253 +H 6.97263660 7.89880960 11.40681720 -5.85328289 -1.77226690 2.23698849 +H 8.10800580 7.42765100 10.67820880 0.71512809 -0.66416369 -0.58631423 +H 11.42834120 11.31294680 9.39610940 6.60857380 3.94586544 -2.54417060 +H 9.95961720 11.53247840 10.14552420 -0.32490918 0.64225368 -0.03703745 +H 9.03441620 9.69410000 8.82155860 -1.79018078 -1.20707806 1.06593326 +H 10.51633480 9.43346220 8.06039220 1.54624862 -1.81835361 -1.08408852 +H 10.12711340 9.25955240 11.09152640 -0.67381383 0.13613066 -0.27064892 +H 11.66993380 9.05797360 10.32965560 -0.02863929 0.47304030 0.10876124 +H 8.87530940 11.91933520 7.83018180 -1.58829223 1.66486806 1.32739263 +H 10.36024320 11.72620740 7.06910380 0.37807872 -0.01087839 0.02830295 +H 9.00422400 10.77865940 6.62205280 -0.29246141 -0.51826749 -0.49914519 +H 11.11873940 10.89203800 12.32418300 -8.48681214 7.66823768 6.55473851 +O 7.75573740 8.19032500 11.12829460 5.13970732 2.44339302 -1.66332792 +O 11.63571800 10.40870420 11.90436520 8.31557466 -8.09037204 -7.67029737 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=3.0 energy=-92.99869116 stress="-0.001474138505916214 0.0002388966578534161 0.00039913243752158495 0.0002388966578534161 -0.00038924414568513975 -8.978028897224564e-05 0.00039913243752158495 -8.978028897224564e-05 -0.0010682320399516344" free_energy=-92.99869116 pbc="T T T" +C 10.31545360 10.49295000 9.43081960 4.26356952 0.66677938 6.51045517 +C 11.02839820 9.20128920 9.76259200 0.73770776 0.35447570 0.44806536 +C 11.19113440 11.75933260 9.78410180 0.02602478 -2.63586925 0.27820741 +C 10.20773340 8.01904260 9.51503020 -0.13052554 -2.31561177 -1.00090645 +H 6.27626980 8.07675420 11.74356480 -4.97199447 0.83051129 -0.03413288 +H 7.30144800 7.07787040 11.43924640 0.47181440 -2.69473056 -0.97273482 +H 10.02725420 10.52928700 8.52487540 -2.06322310 0.28415840 -6.90955706 +H 9.49742180 10.53770640 10.06633860 -2.22184008 0.15775092 1.32964413 +H 11.37750300 9.13324820 10.80229740 -0.03074231 0.49779000 0.24437130 +H 11.92103440 9.09860880 9.17782520 1.01587866 0.14133956 -0.64190951 +H 11.57937040 11.65338240 10.82241520 -0.25489770 0.07611754 0.03306106 +H 12.07143020 11.69046600 9.16593380 0.65103173 0.36999878 -0.61690020 +H 9.31953980 7.98865940 10.06719680 -1.70456263 0.25720484 1.34107420 +H 9.85394680 7.91805420 8.49778980 -0.03538880 0.22511904 -0.90002426 +H 10.66387140 7.02795400 9.70922720 0.42257756 0.32805308 0.13393047 +H 9.80207800 12.98592100 10.06419340 -3.78866271 0.30062070 2.59147355 +O 7.15946100 7.93353060 11.75113340 4.50640450 1.87479971 1.01168622 +O 10.54075280 12.94433220 9.55109560 3.10682845 1.28149263 -2.84580367 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=3.0 energy=-93.29864927 stress="-0.0008704570094797879 0.0002993535380390941 -1.802429246881693e-05 0.0002993535380390941 -0.0014619849020330931 -0.00024245364397218396 -1.802429246881693e-05 -0.00024245364397218396 -0.0009968093899676007" free_energy=-93.29864927 pbc="T T T" +C 10.77297980 10.55442300 9.92519700 -0.84819946 2.39759620 -1.86451268 +C 10.90109100 11.13898060 8.48132180 -0.25352773 2.26847617 2.74778362 +C 9.79612560 9.45468860 9.99679700 1.99097692 -0.34859825 -0.18391740 +C 11.86514660 12.35089940 8.38707780 -1.22216156 -4.05071970 -1.36338318 +H 6.82437660 7.23279560 11.24798040 -1.48614637 -6.59942548 0.22076530 +H 7.96681640 8.17023800 11.32711120 0.44969684 0.11301450 0.01119721 +H 11.72997560 10.30482340 10.23457320 2.15438649 -1.12078091 0.80772679 +H 10.49811140 11.38197260 10.58783380 -0.37702599 0.27269114 0.23282833 +H 9.92552020 11.46864820 8.18774000 -1.02820430 0.29239903 -0.40904974 +H 11.17023120 10.38953320 7.83922140 0.96703430 -2.15552239 -1.93543172 +H 8.85326600 9.72848060 9.66233120 -2.24546877 0.73021902 -0.94564853 +H 10.16944280 8.63321100 9.41407660 0.06983372 -0.66122221 -0.95836267 +H 11.60529620 13.10603560 8.97636600 -1.33803007 3.37987271 2.75511257 +H 12.81531700 12.03634240 8.63001160 2.56430333 -0.72438675 0.74991613 +H 11.90415140 12.67645620 7.40252400 0.02962037 0.84761792 -2.21201084 +H 9.60839200 9.55511020 11.91864320 -0.34033099 1.82739291 1.62912513 +O 7.00299380 8.09009080 11.21864420 1.06971727 6.46923138 -0.23388822 +O 9.74575240 8.91292480 11.25963680 -0.15647401 -2.93785530 0.95174990 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=3.0 energy=-93.10422874 stress="-0.001194526655272487 -0.00023324841041145718 -0.0001917866707145999 -0.00023324841041145718 -0.001252148785567899 0.0002853691622161511 -0.0001917866707145999 0.0002853691622161511 -0.0009375295460559001" free_energy=-93.10422874 pbc="T T T" +C 10.39204980 10.24954880 9.48534860 1.55121867 2.68137102 1.77596676 +C 11.85705820 10.65422000 9.38544200 -0.26360493 -1.47990943 -1.49126649 +C 9.63127660 11.14304740 10.50135960 1.90581798 -5.48429446 1.57992706 +C 12.66787880 9.81993440 8.36917900 -2.76992927 1.68599759 2.58342299 +H 7.04239900 7.81807080 11.43846800 -2.62619700 -0.30331405 0.59840001 +H 8.13240240 7.40684360 10.54743600 1.01958034 -2.55896533 -3.57189874 +H 9.92694800 10.32697040 8.56738000 -1.19453756 0.26332157 -2.39492028 +H 10.34887060 9.26073320 9.77997360 -0.30174636 -2.50778065 0.90606807 +H 12.33162320 10.60175780 10.31766120 0.74273454 -0.26679280 1.89888291 +H 11.92763720 11.66277420 9.11132020 0.03038308 1.98513311 -0.61475332 +H 10.10843740 11.00031660 11.51040500 0.27455254 0.33945953 -0.36094744 +H 9.66415860 12.10174080 10.25422180 0.21590272 4.56358592 -1.24767450 +H 12.63846460 8.84112360 8.62757500 -0.07792343 -3.47154996 0.95842633 +H 12.24241920 9.90065860 7.45637240 -1.48354429 0.33738160 -3.37840491 +H 13.62418460 10.09857940 8.30912520 4.07890435 1.34178867 -0.16798678 +H 8.17961580 9.81628180 10.87198820 0.62033320 0.76479532 -0.23711335 +O 7.94438220 7.92604460 11.26046640 1.57816955 2.94011559 2.96903908 +O 8.32947320 10.76552940 10.59691200 -3.30011411 -0.83034326 0.19483259 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=3.0 energy=-92.98158119 stress="-0.0013579353997274356 1.7261598778161378e-05 0.0003758114006802514 1.7261598778161378e-05 -0.0007927923697736683 -0.00035666969707413674 0.0003758114006802514 -0.00035666969707413674 -0.0008344584689623254" free_energy=-92.98158119 pbc="T T T" +C 10.78697560 10.36006940 9.65946420 0.74864887 -5.64874596 -5.96617042 +C 9.50302920 9.94826540 8.81157800 0.06447438 0.95904178 3.08980930 +C 10.63401580 11.30974200 10.60748960 -1.19646025 4.41775545 3.81174821 +C 9.61885740 8.86546600 7.82198220 1.55476419 -0.69436100 1.77726449 +H 7.01503540 7.89238100 11.48825940 -6.52708316 -0.89542430 0.90018022 +H 8.16406180 7.38435020 10.71727840 0.38629590 -0.90766975 -0.93562637 +H 11.17093640 9.41197160 10.06925620 0.10706154 -0.07896583 0.29722557 +H 11.55487140 10.62477360 8.89306480 -0.02293643 0.18128306 0.19144186 +H 9.15972880 10.85162460 8.38271820 -0.55897456 1.33589910 -0.96186591 +H 8.73082580 9.72984900 9.58344620 0.08198913 -0.21424681 -0.25130069 +H 10.24409880 12.25055200 10.24902500 -0.58925909 0.78858726 -0.84451226 +H 9.94701440 11.05734340 11.38368900 -1.11515415 -0.69526912 0.71596248 +H 10.34085620 9.10767580 7.10431500 1.34365346 0.39302778 -1.53573992 +H 9.97655000 7.95142720 8.31000000 -0.03047188 -0.32579006 0.02413944 +H 8.72456880 8.66764480 7.34575600 -2.21161249 -0.49311923 -1.13076343 +H 12.44801340 11.93738280 10.81985720 2.27230407 0.98233929 -1.89582117 +O 7.87640780 8.00669860 11.36732760 6.14536161 1.79723540 0.03901170 +O 11.76645280 11.63815280 11.36149220 -0.45260113 -0.90157707 2.67501691 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=3.0 energy=-76.43619641 stress="-0.000940467848824074 0.00034859616770660593 -0.0004612003261107629 0.00034859616770660593 5.360842174635732e-05 0.00042817882940861853 -0.0004612003261107629 0.00042817882940861853 -0.001984723262540319" free_energy=-76.43619641 pbc="T T T" +C 10.45842700 10.84664540 10.17951160 3.87252382 -1.30023339 0.47039142 +C 10.87786100 9.46266760 9.61237500 -0.17214030 0.57465787 2.83653506 +C 11.52175800 11.93482840 9.90149500 -3.31920627 -0.12138380 -0.16176280 +H 6.66085920 9.24283460 10.12420700 -2.56694923 -1.05747547 -1.55926786 +H 8.12743120 9.16432180 10.21842680 3.01586069 -1.58364058 -1.43016090 +H 9.55411320 11.08851280 9.80859360 -3.34910474 1.04172961 -1.48277101 +H 10.34625220 10.73242760 11.23302220 -0.19667079 -0.07009792 1.28956508 +H 10.99028960 9.55747840 8.59452660 -0.05043576 -0.13395112 -2.82246468 +H 11.87274960 9.19599340 9.99464300 0.16555110 -0.12500028 0.21307256 +H 11.64489800 12.04759380 8.85986620 0.31224924 0.20741356 -1.64069438 +H 11.16787980 12.88839000 10.27850220 -0.11049436 0.44476597 0.22959720 +H 12.42312600 11.72492100 10.32704500 2.78961138 -0.72581319 1.36545558 +H 10.05324600 8.13724020 10.67618660 2.07003941 -4.63597427 12.83941137 +O 7.38641820 9.55888360 10.58889140 -0.47913906 2.62455585 2.98432696 +O 9.93667000 8.41467140 9.91505860 -1.98169511 4.86044717 -13.13123361 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=3.0 energy=-76.07665871 stress="-0.0019573781437617643 -5.7634282513679786e-05 -0.0002995658616965384 -5.7634282513679786e-05 -0.0007516230822284135 -7.552131171380029e-05 -0.0002995658616965384 -7.552131171380029e-05 -0.0012238240119999634" free_energy=-76.07665871 pbc="T T T" +C 11.12670540 10.17914020 10.42030300 0.36268213 2.74566255 2.21853579 +C 10.39722060 9.77217760 9.22141180 0.50941348 3.93527782 -0.15430601 +C 11.89949920 11.56460420 10.35353540 -5.61724025 -1.41569045 1.05669387 +H 6.70389700 9.65017020 10.26286020 -11.18645910 -3.08467049 -5.45261517 +H 8.07289260 9.33534100 10.24420420 2.45993874 -1.80594151 -1.23621290 +H 10.46727220 10.22474740 11.30718840 -0.24801789 0.05790022 -0.19467520 +H 11.85417940 9.49166340 10.70509580 1.62271760 -1.89603178 0.37634744 +H 9.73695980 10.60879980 8.96568760 -0.46811270 0.09047478 -0.17110392 +H 11.08682560 9.74746940 8.43879140 1.53861955 -0.33696089 -2.04504988 +H 11.15632800 12.35697580 10.21599460 -0.09524230 0.22792103 -0.19616529 +H 12.38568140 11.78870320 11.22202640 1.44351234 0.34276637 2.72321798 +H 12.53601840 11.58205020 9.60782020 3.39934470 0.09627106 -4.07967504 +H 10.17656280 7.98061920 9.66801120 1.75545515 -2.66441023 1.21060305 +O 7.41625700 9.85953740 10.62270600 8.69614437 4.84283998 6.69923395 +O 9.67230860 8.67096820 9.33838920 -4.17275581 -1.13540844 -0.75482867 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=3.0 energy=-76.58207947 stress="-0.0008381391805164955 -0.0004131075634280033 -0.0002165849104867927 -0.0004131075634280033 -0.0010896151381414542 0.00028601641295401435 -0.0002165849104867927 0.00028601641295401435 -0.00023223040779000737" free_energy=-76.58207947 pbc="T T T" +C 10.22593840 10.28903580 10.06977940 4.61137901 -4.90523551 5.59854949 +C 11.56438380 9.71838960 9.51711660 -0.57692131 0.78263063 0.25032301 +C 10.34367280 10.69398360 11.58270780 1.97533676 -0.77677380 -2.31267193 +H 6.15255760 9.63756120 10.32597700 -2.49838859 -1.39592711 -2.30138148 +H 7.54419260 10.10821720 10.42685620 2.01043123 0.33165343 -1.16586613 +H 9.91515180 10.99209780 9.53042240 -2.49941910 6.17804919 -4.61540074 +H 9.56723760 9.49592260 10.02931160 -1.95043052 -2.03241647 -0.23180578 +H 12.31982940 10.50610320 9.58426560 0.27483530 0.13980942 -0.13722849 +H 11.92890960 8.88407460 10.13171000 -0.07034817 -0.22622873 0.16338088 +H 11.09674340 11.46078260 11.66479800 0.44714352 0.69821891 0.17539495 +H 9.45372120 11.04592940 11.95742240 -2.36157570 0.91846701 0.98421306 +H 10.69143020 9.87480580 12.18968540 0.09784897 -0.69979794 0.33884848 +H 10.94410280 8.64139580 8.06997640 -3.27218647 -4.49310818 -0.50583535 +O 6.75869740 9.98620300 10.91145560 0.49600372 1.07855569 3.45072524 +O 11.46782780 9.35605060 8.14505180 3.31629134 4.40210345 0.30875477 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=3.0 energy=-76.26254515 stress="-0.000752168309258105 -0.0005271256670680287 0.0007304743714307981 -0.0005271256670680287 -0.001351785890446068 0.000347746386239117 0.0007304743714307981 0.000347746386239117 -0.0015665255549333753" free_energy=-76.26254515 pbc="T T T" +C 11.46124940 10.30567900 10.20858900 -0.43723452 -3.26254673 1.33140947 +C 10.30955640 9.71588600 9.42506660 -0.00712803 2.99152732 0.82207300 +C 12.60112560 9.27160060 10.41851200 0.63153608 6.33066090 -2.06720023 +H 6.31110680 9.67995600 10.58907380 -3.84273595 1.84358498 0.06756697 +H 7.63111960 9.69764140 9.99338480 4.18007419 3.39370895 -4.76581445 +H 11.80083980 11.14171940 9.75709900 1.39447463 2.98959552 -1.80415171 +H 11.12067960 10.62188420 11.18637200 -0.43263475 0.09374585 0.67282102 +H 10.57871200 9.48557220 8.44088140 0.48504501 -0.33484447 -1.86594022 +H 9.99632920 8.86567480 9.90217640 -1.04443451 -2.64292056 1.29655138 +H 13.02074240 9.03675580 9.49690680 0.82273902 -0.75297850 -2.03574980 +H 13.39615520 9.73622140 10.97112300 0.61765465 0.35812774 0.61338438 +H 12.31146060 8.48585060 10.87982280 -2.15594011 -5.61271435 3.24178826 +H 9.16969120 11.11181980 10.08902120 -0.10881818 3.89897348 6.24536728 +O 7.12096140 9.28260720 10.57115800 -0.44607914 -5.29865263 4.73661692 +O 9.19253780 10.64983840 9.35105120 0.34348162 -3.99526749 -6.48872229 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=3.0 energy=-77.03034394 stress="-0.0006260958542130788 -5.52130388445124e-05 -0.000453409012819868 -5.52130388445124e-05 -0.0004151537048817234 0.00020200760377990908 -0.000453409012819868 0.00020200760377990908 -0.0012841266520121227" free_energy=-77.03034394 pbc="T T T" +C 10.37042960 10.40307100 10.27041120 0.40997808 1.31732120 -1.90110126 +C 11.42434980 9.70836200 9.43575540 -0.52455791 -0.20862337 2.08379338 +C 10.44405160 11.93635760 10.12314720 0.82503418 -1.77525603 3.33870941 +H 6.13302540 9.46216780 10.18237580 -3.62108597 -2.08343638 -2.42574781 +H 7.47534760 9.26393960 10.68542920 1.86818563 -1.42750449 0.23066397 +H 9.41469660 10.07590420 9.91523740 -0.99096980 -0.34479639 -0.28796508 +H 10.45837100 10.11656300 11.26879880 0.21830559 -0.53714868 2.13246679 +H 11.33808560 9.95517480 8.44586380 -0.42897128 0.88396132 -2.90897058 +H 12.39886140 10.01546200 9.72691220 1.45240391 0.55538806 0.58556293 +H 10.30821060 12.22090480 9.16837300 -0.51900170 1.08329338 -3.67574919 +H 9.69136600 12.39446020 10.73593700 -0.63454268 0.43715752 0.46104906 +H 11.41034400 12.30471020 10.46940140 0.33428161 0.15434818 0.07482466 +H 11.49536240 8.00339920 10.31342940 0.57864856 -1.05108244 2.85487257 +O 6.78231980 9.88423260 10.63764440 1.74872245 3.48943500 2.19705681 +O 11.32661500 8.31677220 9.46508180 -0.71643068 -0.49305689 -2.75946566 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=3.0 energy=-76.12165484 stress="-0.002188862759867829 5.516319415263309e-05 2.7480153828493564e-05 5.516319415263309e-05 -0.0006078273939072573 0.00016571082523188447 2.7480153828493564e-05 0.00016571082523188447 -0.0002593096320382907" free_energy=-76.12165484 pbc="T T T" +C 10.97155400 9.79914380 10.62583960 4.21706444 8.34770963 -3.77225802 +C 10.64552520 10.20052480 9.18465220 -0.22617912 -2.87236950 0.04471825 +C 10.86832180 11.03522740 11.48569900 0.38845617 0.67642280 -0.04185143 +H 6.66107380 9.70888780 10.26027460 -5.36847136 -0.29295913 -2.64121553 +H 7.98196000 9.16584080 10.25455720 1.91889410 -1.89923527 -1.21255674 +H 10.42712260 9.11238400 10.91655580 -5.47940655 -6.91676987 2.93711747 +H 11.97843720 9.54109240 10.62697680 2.16055792 -1.12069155 0.09639221 +H 9.67946300 10.64829260 9.13159480 -1.24038275 0.18057634 -0.14961162 +H 11.30170760 10.90099200 8.76098800 1.48901724 1.27233135 -0.41963188 +H 9.87176660 11.38725240 11.55321280 -1.53751916 0.39913180 -0.04267563 +H 11.15282760 10.85273860 12.49222400 0.47717964 -0.41186824 1.31569182 +H 11.45590140 11.92374700 11.18755420 0.16603297 -0.40467862 -0.39396918 +H 11.41086960 8.65086300 8.24831240 6.90736300 -2.89764960 -0.31943589 +O 7.43912460 9.78227900 10.67580720 3.47382027 2.18046434 3.80109305 +O 10.62173020 9.01038140 8.30336760 -7.34642681 3.75958552 0.79819312 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=3.0 energy=-76.772601 stress="-0.0012450398814357734 -0.00019095845990264995 -0.0004739498568022046 -0.00019095845990264995 -0.0005666212252845776 -0.00014489715240263728 -0.0004739498568022046 -0.00014489715240263728 -0.000532864422633822" free_energy=-76.772601 pbc="T T T" +C 10.28235660 10.53427820 9.88607340 4.46152751 1.11908203 3.94240224 +C 11.45844040 9.52857960 9.76181600 -1.22682500 1.20144198 1.89061016 +C 9.89333120 10.75018340 11.39337920 -0.94579004 -2.97978930 -3.44033681 +H 6.15066820 9.14913620 10.02694220 -1.75777722 -2.27884958 -1.01667008 +H 7.46105520 9.52190680 10.53791260 4.57819207 -1.78801950 1.22840454 +H 10.67096900 11.47583920 9.53094240 0.10337488 0.73094067 -0.47792689 +H 9.51523520 10.26837660 9.31492600 -3.64719566 -1.33337826 -2.48628988 +H 12.30641700 9.83460080 10.38511080 0.08113325 0.27688692 0.16938485 +H 11.12534020 8.59796740 10.17670220 -0.38618914 -1.28082657 0.49765024 +H 10.63005140 11.11837780 11.97215020 2.90792495 1.35043876 1.91941775 +H 9.07463580 11.36549700 11.43060420 -2.26018524 1.88272652 0.22608178 +H 9.57009960 9.80096920 11.79911980 -0.09926992 -0.65110339 0.44967932 +H 11.23789920 9.14531340 7.91335260 -1.06169116 -0.41991264 -1.00074165 +O 6.65646420 9.85460580 10.33134620 -2.80969376 4.06229003 -0.18425451 +O 11.93329520 9.39331640 8.50225260 2.06246447 0.10807233 -1.71741105 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=3.0 energy=-76.44479106 stress="-0.0018540872781658308 0.0002212094068773969 0.00023564336484418636 0.0002212094068773969 -0.0007220070090789332 0.0002106320087428903 0.00023564336484418636 0.0002106320087428903 -1.961952233724668e-05" free_energy=-76.44479106 pbc="T T T" +C 10.96180340 10.10659660 9.06833040 -0.27045145 -2.69174012 0.85551162 +C 10.79464440 10.00576620 10.57144740 0.08047578 3.24592279 -0.39599563 +C 10.11320800 9.03595980 8.34289880 1.69587100 1.90090051 -0.21751507 +H 6.28353820 9.51026240 10.24891680 -6.80069162 -3.68403883 -0.90871444 +H 7.71000660 9.25681720 10.35139960 0.31878137 -0.10111756 0.03442751 +H 10.74337920 11.06579100 8.74760240 -0.61304467 2.21101674 -0.78937802 +H 11.99428580 9.91213240 8.85975080 1.10556285 -0.10511991 -0.34763413 +H 9.77403360 10.25390180 10.86204500 -0.30427615 0.31783515 0.14403388 +H 10.97314640 9.06155800 10.92185500 0.67079452 -3.00155128 0.89534542 +H 9.10699300 9.25113780 8.45222320 -2.48180503 0.47860112 0.29606490 +H 10.31285440 9.05598600 7.28819220 0.22665651 -0.04273365 -0.88065778 +H 10.29124000 8.07057040 8.69331620 0.49986011 -1.92896543 0.77129340 +H 12.46571600 10.78334360 11.11426940 9.62900154 -2.01556954 -2.21916485 +O 7.02898280 9.94148920 10.35170460 6.47957852 3.76602066 0.89239431 +O 11.65514700 10.94483000 11.29628180 -10.23631329 1.65053937 1.86998886 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=3.0 energy=-76.620793 stress="-0.001178546045102795 0.0005483141425202851 -0.00010470659590341216 0.0005483141425202851 -0.0009335166738690686 -5.604625534678131e-05 -0.00010470659590341216 -5.604625534678131e-05 -0.0007403360307478031" free_energy=-76.620793 pbc="T T T" +C 10.30285120 9.67173020 9.72611020 -0.19443185 -2.15468088 0.27775218 +C 11.59964700 10.41361560 9.85616900 -1.13907670 -3.45604485 2.79538616 +C 10.07832160 8.37655760 10.58599180 2.36146183 2.73292502 -1.55317475 +H 6.08606320 9.48841580 10.23695200 -0.93077972 -0.36953027 -0.40768369 +H 7.47998800 9.43969160 10.62250940 5.08099032 -3.75843248 0.03647730 +H 9.51767120 10.31356120 9.91747100 -1.96514422 1.86234432 0.63426980 +H 10.13997160 9.38008380 8.71703960 0.03046850 -0.34837248 -1.58402547 +H 11.72114580 10.60158560 10.90554140 0.20503841 0.56206325 1.13428445 +H 12.34968500 9.70471480 9.65890720 1.87611302 -1.30306748 -0.67891463 +H 10.13653800 8.64884800 11.57889860 -0.01835787 0.54396599 2.66394037 +H 9.20245700 7.88261480 10.40811140 -2.64974045 -1.26482864 -0.74234196 +H 10.88194660 7.72027200 10.41056860 1.24481571 -1.28262016 -0.31715500 +H 11.61631960 11.37733200 8.24679760 -0.02362521 0.11015988 -0.38264964 +O 6.79091200 9.99034460 10.63384900 -4.15342048 4.13447644 0.37735615 +O 11.69568140 11.53956540 9.19627160 0.27568871 3.99164234 -2.25352128 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=3.0 energy=-92.74731081 stress="-0.0023082621179139357 0.00011703809527963874 -0.0002813149837219245 0.00011703809527963874 -0.0005657714937491615 -2.3209913012856268e-05 -0.0002813149837219245 -2.3209913012856268e-05 -0.0011813154776000587" free_energy=-92.74731081 pbc="T T T" +C 10.94524240 9.43294640 10.09600020 -0.87122013 2.25239352 -0.71490691 +C 10.72599640 10.72825780 9.21592700 -3.01793249 -2.18083703 4.61227245 +C 11.35012680 8.26624720 9.30070420 -2.46690198 -0.88490926 2.87004018 +C 10.43430820 11.92579680 10.02555480 -0.61114557 2.19935840 0.55377723 +H 6.72249820 10.30130980 10.39924060 -2.23388221 1.43892817 2.07808214 +H 7.97228460 9.70218240 10.19638520 10.03573066 -3.25077428 5.63514899 +H 11.66979960 9.70712480 10.79722260 1.93262488 0.37817540 1.34945949 +H 11.49468260 10.84662480 8.62651760 4.38442197 0.66300814 -3.34662649 +H 9.87095420 10.51511060 8.67008720 -1.86946024 -0.52494305 -1.69759319 +H 10.58017400 8.03860300 8.64884580 -1.72011781 -0.60080904 -1.87065712 +H 12.20423720 8.42113460 8.81970080 3.89890051 0.67415027 -2.23222748 +H 11.44691220 7.40748660 9.94922160 0.30990512 -0.67587503 0.41001228 +H 11.23629300 12.22352860 10.68771480 0.76239618 0.04067580 0.34823064 +H 9.55873100 11.88649160 10.69028180 -0.12959284 -0.53051058 -0.17995817 +H 10.23535380 12.83671700 9.40825280 0.15905483 -0.45891491 -0.00529803 +H 9.80119700 8.46657420 11.32389220 0.25798120 -3.65008883 2.08507915 +O 7.28286700 9.92467040 9.78237940 -7.85925391 1.86835338 -7.78680214 +O 9.76092140 9.25148900 10.87422920 -0.96150818 3.24261895 -2.10803302 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=3.0 energy=-91.77244395 stress="-0.0023326920649571373 -0.0006072162690242147 0.0008677666256956033 -0.0006072162690242147 -0.00025476007120625187 0.00027155382518486446 0.0008677666256956033 0.00027155382518486446 -0.0014909266924686862" free_energy=-91.77244395 pbc="T T T" +C 11.07989480 10.08913780 9.84463040 2.16083339 -1.34245250 1.96355756 +C 9.79048700 9.69033960 10.42671660 -2.94722653 -0.33291202 1.56470342 +C 11.06459860 10.97027960 8.65727840 -8.35842686 -1.74911582 4.23320704 +C 9.72491080 8.80360260 11.75314000 4.23699515 0.32040193 -4.03064658 +H 6.44039000 11.18959520 10.16391240 -5.40776415 -4.89898797 13.06191380 +H 7.44062540 10.91720780 9.23760480 1.73234009 -1.14793136 -0.74913127 +H 11.63989540 10.56558460 10.68797340 0.08701502 0.14629130 -0.25909790 +H 9.18079740 10.59040540 10.66491260 0.30408100 0.06705339 -0.17695892 +H 9.18629400 9.14456260 9.70583500 -0.16291936 -0.25525193 -0.70514276 +H 10.47564040 10.49019760 7.95323020 -1.15073323 -1.11019481 -2.03688689 +H 10.49597400 11.84048620 8.91927700 -0.26297088 1.08719998 0.19703618 +H 11.88963840 11.18867660 8.32866920 9.09759004 2.40142668 -3.51582947 +H 10.27925120 9.30519160 12.47143920 1.08701555 1.14515356 1.91690942 +H 10.30633680 7.88771720 11.53814740 -0.32489185 -0.04017923 0.11707604 +H 8.80895020 8.58227660 12.09087380 -3.77675318 -0.70329195 1.01118753 +H 12.58062120 9.01023640 9.27795520 5.46235956 1.18781097 -2.07811984 +O 6.72050300 11.46843420 9.45504160 3.68622077 6.03317720 -12.32263331 +O 11.77410560 8.81421460 9.58638280 -5.46276455 -0.80819741 1.80885596 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=3.0 energy=-93.13391204 stress="-0.0014132761148826273 0.00025358209246439657 0.0006780652431799609 0.00025358209246439657 -0.000775344593019791 -4.2282204795982005e-05 0.0006780652431799609 -4.2282204795982005e-05 -0.0012879080827990573" free_energy=-93.13391204 pbc="T T T" +C 10.19764480 9.50793840 9.71758660 1.49974865 0.01057005 0.87172913 +C 10.92587140 9.99349060 10.93808100 1.70689200 0.88447921 -1.33402035 +C 9.28764480 8.42652040 9.98701680 -2.18043475 -1.05210171 -0.80248754 +C 11.82487140 11.23674100 10.67652460 -7.29428314 0.53615350 3.29744455 +H 6.40061960 10.96900100 10.40052380 -3.05357036 -2.44079643 1.68200628 +H 7.79145640 10.94064200 9.90184100 1.80907254 -1.33508951 -0.33722396 +H 9.69047820 10.31400960 9.30987220 -1.53161477 2.28053063 -0.96264027 +H 10.24170980 10.18315680 11.69357280 -1.62420402 0.65216746 1.71463084 +H 11.54687440 9.20662320 11.30700580 0.68323681 -1.03861266 0.29052932 +H 9.72894440 7.57024120 10.37661160 1.42063780 -1.77809296 0.87433943 +H 8.52405740 8.65860720 10.68363800 -1.07436655 0.68113688 1.08037762 +H 8.73122180 8.06097760 9.11532080 0.01455696 0.16800248 -0.47970442 +H 11.15849300 12.09173560 10.41460380 0.29592990 -0.24072335 -0.15145024 +H 12.46213560 11.09128940 9.99450580 5.04733565 -1.23869943 -5.55538271 +H 12.28062480 11.51987580 11.54767960 1.44683465 0.72138640 2.54513276 +H 10.79111100 8.81920780 7.99044720 -0.40645067 -0.25507169 -0.65619427 +O 7.04986520 11.48640820 10.04238020 1.23792576 3.76905060 -1.35431080 +O 11.17634100 9.13461500 8.80756600 2.00275352 -0.32428947 -0.72277537 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=3.0 energy=-93.45820661 stress="-0.001652877900988031 -0.00037951089293538146 0.00011156055311227271 -0.00037951089293538146 -0.0009421132354598393 5.2805120797328764e-05 0.00011156055311227271 5.2805120797328764e-05 -0.0006120979967304239" free_energy=-93.45820661 pbc="T T T" +C 10.33334780 9.52404380 10.58483560 -1.74211785 2.25187538 -1.83448800 +C 11.48606220 9.92945260 9.78323580 1.67366265 0.77779246 -2.55114060 +C 10.55981480 8.42004340 11.44296740 -0.00586954 -1.83167437 -0.34311641 +C 11.29943460 11.14607540 8.79542900 -0.45694917 -2.19424036 2.62428867 +H 6.77751960 11.48070940 9.92848060 -5.82862315 -0.81869241 -0.81522968 +H 8.08676500 10.79627340 9.79463200 0.45597657 -0.68703641 -0.20569762 +H 10.02933480 10.40648440 11.14481360 -0.34694084 0.42574593 0.50357627 +H 12.33337660 10.15697620 10.41435480 0.43000286 0.23516988 0.70043363 +H 11.86003600 9.09589060 9.16395560 -0.20366146 -0.29877661 0.03971147 +H 10.85563860 7.54293900 10.91988300 0.39095552 -1.11714932 -0.89920719 +H 11.30337920 8.58637920 12.12609200 2.27908890 0.74025728 1.95189827 +H 9.73349320 8.15831480 12.00733680 -2.20808504 -0.53401118 1.34441982 +H 11.04565260 11.98669460 9.35823140 -0.79902437 1.76109204 1.10757544 +H 10.54633340 10.94923080 8.10633400 -1.52847043 -0.39329945 -1.44884584 +H 12.17698540 11.39301540 8.32319860 2.44105166 0.30564844 -1.38084092 +H 8.79848280 8.53301880 9.91643480 -2.76647731 -4.71500298 1.73092392 +O 7.64303720 11.61504540 10.05188940 5.40440582 1.48323496 0.99437231 +O 9.21944360 9.26508020 9.64289320 2.81107519 4.60906674 -1.51863356 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=3.0 energy=-93.04199381 stress="-0.0013592381836857721 0.00029450283063324055 0.00030995123356127805 0.00029450283063324055 -0.0005084494052804494 0.0004905125376299587 0.00030995123356127805 0.0004905125376299587 -0.0020130885684685185" free_energy=-93.04199381 pbc="T T T" +C 10.61048080 9.16860980 10.20765920 0.15125552 2.01835095 1.14128786 +C 10.68868440 9.96777960 8.96399160 -0.95598152 1.75657111 -1.15743936 +C 9.88655120 7.89638300 10.11206960 0.53808293 0.29110944 -2.07688803 +C 11.49479020 11.28610660 8.98693900 -1.52138908 -3.42050023 0.48734840 +H 6.93399160 11.02767000 10.58524600 -7.08433759 0.44033412 5.67702613 +H 8.30231960 10.74081080 10.53374880 2.37494544 -0.69224271 1.01075413 +H 11.62338840 9.04303940 10.53624540 1.10969309 -0.48433172 0.48987887 +H 11.09348040 9.37230180 8.18471380 0.60373245 -1.06534559 -0.94852650 +H 9.67147860 10.21833580 8.59492600 0.01257025 -0.15083843 0.25827460 +H 8.90288820 8.07427700 9.77131600 -1.54699172 0.19882092 -0.47052483 +H 10.37149100 7.25329560 9.37888120 0.19962656 -0.30604300 -0.22383435 +H 9.85599700 7.40275420 11.00875440 -0.08080582 -1.48014749 2.57734352 +H 12.46384240 11.10177040 9.23949180 3.18975410 -0.65653266 0.85065553 +H 11.11609780 11.90973000 9.68294120 -1.45448415 2.30834856 2.57746612 +H 11.50455280 11.77379460 8.10038880 -0.21570188 1.42088973 -3.23537052 +H 9.96869220 9.64544000 11.97926220 -0.29711970 -3.98780866 7.11336170 +O 7.56945880 11.00165760 10.01307700 4.73495755 0.26394934 -6.69857910 +O 10.00316080 10.07028620 11.22840880 0.24219357 3.54541633 -7.37223419 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=3.0 energy=-92.88526042 stress="-0.0018814566264828126 -0.00015892224783111753 0.00015770092804989207 -0.00015892224783111753 -0.0006869597244843282 -0.0006014920873822304 0.00015770092804989207 -0.0006014920873822304 -0.0009802142532923921" free_energy=-92.88526042 pbc="T T T" +C 10.69699040 9.54733700 9.41013780 -1.76285273 2.24784854 0.29256899 +C 11.16434700 10.07996780 10.74120580 -1.84269783 -1.20701789 0.82913415 +C 10.92483260 10.56585940 8.27131700 -6.52667504 -2.15463526 2.40300028 +C 11.09330080 9.05511160 11.90548460 0.23720767 3.07003618 -1.35087051 +H 6.80900380 11.16863780 10.40002200 -5.94302827 -1.94852830 3.03414434 +H 8.12831840 10.61319580 9.94029640 0.07096163 -0.31544010 -0.00627432 +H 11.21960120 8.69921740 9.20539980 1.79391383 -2.91335521 -0.73778378 +H 12.14978880 10.38712460 10.63764500 2.31879120 0.68403157 -0.40763144 +H 10.60675000 10.98045140 10.98136260 -0.43100861 0.37597521 0.20421603 +H 10.31591340 11.41645460 8.49248020 -0.31431649 1.10731948 0.21082224 +H 11.84821480 10.77916280 8.15066540 6.59939123 1.56250700 -0.82424838 +H 10.50032240 10.14646600 7.40685380 -0.42721186 -0.65953447 -1.74616471 +H 11.63735100 8.21370660 11.70714360 1.65411918 -2.50051653 -0.62644719 +H 10.11513400 8.80825040 12.07420760 -2.84873955 -0.91136262 0.41717004 +H 11.44179600 9.50447680 12.79465820 0.70597718 0.63551765 1.30533400 +H 9.00180780 8.79431080 8.78790300 -2.81202843 -3.48265815 -8.07522017 +O 7.56047120 11.40333760 10.02145300 5.93279929 2.18668847 -3.06086437 +O 9.27770340 9.11698080 9.52848140 3.59539760 4.22312444 8.13911481 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=3.0 energy=-92.97758818 stress="-0.0021862335491145872 0.0005520166057337592 0.00014142686084562796 0.0005520166057337592 -0.0011385528201560936 -9.447444060469466e-05 0.00014142686084562796 -9.447444060469466e-05 -0.0006272576549632799" free_energy=-92.97758818 pbc="T T T" +C 10.90272120 9.75709340 10.50523000 2.92489841 -4.77895096 -0.66478367 +C 10.60792240 9.03544900 9.15500000 -4.95634887 5.95864043 2.47321301 +C 10.97103900 8.69582240 11.63415600 -0.00063610 2.92187166 -0.42932940 +C 10.59695540 9.99880160 8.04051960 -1.07192557 1.76440012 0.26907416 +H 6.82441880 10.78302260 10.13961460 -3.38571038 -1.76367256 2.31582410 +H 8.21031920 10.98674760 10.03475420 5.30705347 -1.00285113 2.39988176 +H 11.88479540 10.18754360 10.39706540 1.19210314 0.40132337 -0.07760745 +H 11.20657800 8.31944840 8.98902060 4.78464163 -5.58088328 -0.99434017 +H 9.59884780 8.65520340 9.25343360 -0.61589537 -0.58272668 0.12479223 +H 10.05965260 8.21309980 11.72698060 -2.17867923 -1.09344532 0.23301909 +H 11.70538760 8.00767380 11.45173420 2.15941178 -2.04925280 -0.61086693 +H 11.21521660 9.17750760 12.56601760 0.10775558 0.37859178 0.80905770 +H 11.50828840 10.49513260 7.91247900 2.07085408 0.87876204 -0.02356110 +H 9.86894480 10.83328180 8.09371740 -0.09439006 -0.40166321 0.46050392 +H 10.41526620 9.57624580 7.11386720 -0.55382249 -1.36576787 -2.16830639 +H 10.17648980 11.18167260 11.54110600 0.29671045 0.46411037 0.86065112 +O 7.44777680 11.16746440 9.61198440 -1.93773349 2.76961850 -4.77898323 +O 10.01376260 10.68392640 10.74659260 -4.04828698 3.08189553 -0.19823875 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=3.0 energy=-92.97800064 stress="-0.001208074943094314 1.605990854313682e-05 0.0007232583380360359 1.605990854313682e-05 -0.0008988830952238547 7.290101383559023e-06 0.0007232583380360359 7.290101383559023e-06 -0.0006943849420574445" free_energy=-92.97800064 pbc="T T T" +C 10.83001400 10.25999580 9.73359600 2.18970913 -1.25981342 0.96794501 +C 10.03964180 9.29904040 10.69682260 1.01287497 2.12827408 -2.15275165 +C 10.07815860 11.14719120 8.78336000 -4.45484436 -6.16689526 4.00539752 +C 10.82029160 8.48440240 11.63729640 0.19945191 2.70734667 0.53406548 +H 6.15324040 10.67443200 10.62310620 -0.61568898 -0.02964547 0.35343674 +H 7.40244520 10.56031580 9.90825220 3.43329949 -3.44632496 -1.91839982 +H 11.48107040 10.86854940 10.41081220 -0.19272653 0.10863243 -0.21666056 +H 9.33561240 9.93781700 11.14516240 -1.16038221 1.05142215 1.29847445 +H 9.46635980 8.72916900 10.03998360 -1.20909882 -1.67293055 -1.37979749 +H 9.39254160 10.49202600 8.21185580 0.15489991 0.21180543 -0.28042481 +H 9.46913500 11.74946160 9.36750000 -1.42276053 1.72467769 1.15821552 +H 10.62931420 11.65798960 8.21898100 4.72949122 4.25742999 -4.79517808 +H 11.31934240 9.13166720 12.35146740 0.49472749 0.27479230 0.33108837 +H 11.50988600 7.89871340 11.16437300 2.07226117 -1.72206260 -1.38609667 +H 10.18558420 7.90637880 12.19180780 -1.83791121 -1.91339270 1.62641796 +H 12.28224380 9.88666080 8.44545640 2.06790568 2.09713927 -2.15972822 +O 6.84915740 11.19505340 10.21175680 -2.82482245 3.46927198 1.55427254 +O 11.76157980 9.37362560 8.99208160 -2.63638587 -1.81972701 2.45972375 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=3.0 energy=-28.07576785 stress="-0.0005067520331151745 -0.00017829581101824055 4.666917431529157e-05 -0.00017829581101824055 -0.0007756304166887017 -0.000270206720270225 4.666917431529157e-05 -0.000270206720270225 6.887350530985853e-05" free_energy=-28.07576785 pbc="T T T" +H 8.06947420 10.10027540 10.11284980 -1.82139374 1.73445836 0.35955503 +H 8.38007820 8.70345420 9.84667340 -3.48800193 -7.51166314 -1.30309224 +H 12.01325200 9.74916100 9.61225060 1.61707722 -1.29171230 -1.47767266 +H 10.66658540 10.00881980 10.05957380 -2.73716386 -0.59630289 -0.08873474 +O 8.73823060 9.47373160 9.98148660 5.33074290 5.79030951 0.92327284 +O 11.54162060 10.29703660 10.19646500 1.09873940 1.87491045 1.58667177 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=3.0 energy=-28.44391473 stress="-2.7891781355345565e-05 -5.012266372973404e-05 -1.0956026802610053e-05 -5.012266372973404e-05 -0.00031076845931716644 0.00020324142530391367 -1.0956026802610053e-05 0.00020324142530391367 0.00011327570109553806" free_energy=-28.44391473 pbc="T T T" +H 7.81902200 9.35438020 10.00020940 -2.34155625 -2.27493843 0.57808268 +H 9.33469560 9.57437740 10.15956840 -0.25620149 0.05835106 -0.07779109 +H 11.02050000 10.72076980 9.64851940 -1.39869051 3.44925026 -1.67853772 +H 11.75978120 9.46949660 9.32849060 0.05934510 -0.11152580 0.02836997 +O 8.48480200 9.96705600 9.85624820 2.61090079 2.21582417 -0.51116659 +O 11.33370880 9.96573240 10.04625120 1.32620236 -3.33696127 1.66104274 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=3.0 energy=-28.33460583 stress="-0.00031435465569864347 -3.659867410293446e-05 0.00020491921161355146 -3.659867410293446e-05 -8.546751851342457e-05 7.933039238616257e-06 0.00020491921161355146 7.933039238616257e-06 -0.0003994028134554091" free_energy=-28.33460583 pbc="T T T" +H 7.81198940 9.13670740 10.04866060 -0.32693737 -0.30194355 0.04233196 +H 9.18051600 9.71613140 9.90621760 3.37169633 -0.79183366 -0.23978969 +H 11.23884000 10.46229540 10.55193220 0.25695369 1.84935910 2.01472269 +H 11.46621160 10.09872200 9.18087800 2.00990984 1.63633108 -4.63863001 +O 8.29588280 9.96495540 9.96586900 -3.12645796 1.10443300 0.19901985 +O 11.11595040 9.77949540 9.93808060 -2.18516454 -3.49634597 2.62234520 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=3.0 energy=-27.5998345 stress="-0.0006906258558731804 -0.00034613964078634995 -0.0003163866851002299 -0.00034613964078634995 -0.0010470542249969648 -2.4979455748153685e-06 -0.0003163866851002299 -2.4979455748153685e-06 -0.00023073868086741217" free_energy=-27.5998345 pbc="T T T" +H 7.95095760 9.31224400 9.88420340 -6.74650382 -9.60055238 -1.87145099 +H 9.31825480 9.76397620 9.97137100 3.24862103 -0.91802810 -0.18235103 +H 11.71113220 9.52143560 10.76428880 2.51426117 -2.42221164 4.49962562 +H 11.24836400 10.80486200 10.23076320 -0.12915315 2.59737234 0.45885023 +O 8.42695760 9.98088960 10.01342540 3.52053269 10.47972924 2.04694770 +O 11.31945280 9.89682720 10.06181200 -2.40775792 -0.13630946 -4.95162153 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=3.0 energy=-27.97702573 stress="-0.000960236730474703 7.777509569312024e-05 0.0003097393780170182 7.777509569312024e-05 -0.00024625441719589974 4.312547636945272e-05 0.0003097393780170182 4.312547636945272e-05 -0.00017188070055752994" free_energy=-27.97702573 pbc="T T T" +H 7.70682700 9.57865980 10.04278620 -8.20041032 -2.23675581 1.27352834 +H 9.03260740 9.05195060 9.93658300 1.60170596 -1.93044744 0.02604829 +H 11.72330280 9.98480040 9.20215340 1.14761851 0.42045151 -3.14211263 +H 10.82514800 10.44697500 10.22574840 -2.42816995 2.22097605 0.86677314 +O 8.51940320 9.82660060 9.91499160 6.65994010 4.19369723 -1.28032341 +O 11.46640240 9.80904840 10.06508900 1.21931570 -2.66792154 2.25608627 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=3.0 energy=-28.15392724 stress="-0.00012331931912809 -9.613367714921036e-05 0.0003729418231690627 -9.613367714921036e-05 -0.000466899604131335 -0.00019140932155586727 0.0003729418231690627 -0.00019140932155586727 -0.00043659380053288075" free_energy=-28.15392724 pbc="T T T" +H 8.05438400 9.26361700 10.05202900 -1.42552070 -2.46411813 0.35595635 +H 9.45609340 9.83820300 9.98454680 0.21943808 -0.09665404 -0.03312688 +H 11.81916320 9.67193520 9.27054060 3.83815704 -1.65599578 -6.72514632 +H 11.48014040 10.72803760 10.16911460 0.29966437 3.36461267 0.78283941 +O 8.50670160 10.06013940 9.94115360 1.22083243 2.51547564 -0.34010034 +O 11.39146260 9.83192180 10.00573100 -4.15257122 -1.66332036 5.95957778 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=3.0 energy=-28.33518248 stress="-5.708087286552422e-05 -0.00022619031216361638 -0.00028071096167626714 -0.00022619031216361638 -0.0003107240260136993 -0.00011570012793435963 -0.00028071096167626714 -0.00011570012793435963 -0.00025231675131930624" free_energy=-28.33518248 pbc="T T T" +H 8.05782040 9.39432420 9.69142060 -3.37963976 -4.28501188 -3.62531331 +H 9.44401960 9.83894400 9.97445320 0.30944064 -0.03933264 -0.01236224 +H 11.61050900 9.16426300 10.65399700 0.75921190 -1.77362571 2.48351109 +H 11.67971460 10.53426460 10.08607420 0.22787158 0.77065229 -0.00389954 +O 8.50119240 9.97433740 10.17996520 3.08756236 4.30321623 3.63823348 +O 11.37021540 9.64536320 9.90643720 -1.00444673 1.02410172 -2.48016948 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=3.0 energy=-28.0230922 stress="-0.00035092410705585053 0.00013438496555547794 0.00019803533885145058 0.00013438496555547794 -3.346338306523865e-05 -0.00020822076397134258 0.00019803533885145058 -0.00020822076397134258 -0.0009097889153270561" free_energy=-28.0230922 pbc="T T T" +H 7.76686180 9.41258520 9.75052420 -1.30909395 -0.70104614 -0.74400507 +H 9.19643760 9.76309480 9.78767740 2.60854776 -0.10961857 -1.33986301 +H 11.78740660 9.26813380 9.71818500 1.97619930 -2.23398498 -0.88659945 +H 11.13504080 10.01156940 10.70106060 -0.80073170 1.03203088 8.95829673 +O 8.41315020 9.85088060 10.27758720 -1.37478295 0.80143178 2.08789871 +O 11.18292520 9.95089160 9.84775140 -1.10013846 1.21118704 -8.07572791 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=3.0 energy=-27.51853383 stress="-0.00037545893017689456 -0.0005635075236269482 -0.00025247112256451674 -0.0005635075236269482 -0.0013637986858833085 -0.00023074530310859473 -0.00025247112256451674 -0.00023074530310859473 -5.593160506564796e-05" free_energy=-27.51853383 pbc="T T T" +H 8.11442540 9.24049980 9.85429580 -6.69027496 -13.31604362 -3.76227522 +H 9.38703480 9.82249260 10.04189180 2.14455786 -0.17664266 0.00316420 +H 11.40661520 10.84192640 9.79165360 0.11919961 3.26369805 -0.67174065 +H 11.82681560 9.80618640 10.76161000 0.80915123 -0.34831775 1.49969561 +O 8.45705520 9.94532180 10.05234900 4.59147325 13.45621161 3.74325824 +O 11.37431620 9.93785740 9.94730040 -0.97410700 -2.87890563 -0.81210219 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=3.0 energy=-27.70848218 stress="-0.0009642221088138352 0.00023832298826663794 -0.0006714114698932948 0.00023832298826663794 1.4572856510876882e-05 0.0003137414399100437 -0.0006714114698932948 0.0003137414399100437 -0.0006468211160655579" free_energy=-27.70848218 pbc="T T T" +H 7.84700220 9.35639820 10.00275060 -1.80655877 -1.08595799 0.29373351 +H 9.19681500 9.62703200 10.36404420 8.95475422 -3.41761685 7.95473023 +H 12.26227940 9.66841120 9.94005100 2.27383147 -0.57965894 -0.08636235 +H 11.05951140 10.04843820 9.17268280 -1.17004546 0.56500202 -2.82789450 +O 8.60895960 9.86355400 9.82932340 -7.19996457 4.50647576 -8.27298319 +O 11.36373560 9.89315080 10.02797780 -1.05201690 0.01175600 2.93877629 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=3.0 energy=-69.2676204 stress="-0.0021683821214825206 0.0003494860383872105 0.0006090125940751714 0.0003494860383872105 -0.00019637677638992048 7.905663355439221e-05 0.0006090125940751714 7.905663355439221e-05 -0.00016690068156560635" free_energy=-69.2676204 pbc="T T T" +C 9.63095120 10.95310920 9.25392580 -3.58375485 2.00492716 4.42369572 +C 10.33184140 11.78050940 10.37738500 -0.16352459 -0.80661231 -3.69113259 +H 11.78885620 9.02312380 10.07831980 -3.59592058 -1.38228991 -0.26101058 +H 13.17050720 8.72355560 10.46232760 1.14449534 -1.02829171 0.56568010 +H 10.23694060 10.67511060 8.51128360 2.48288393 -1.23495080 -2.99759177 +H 8.71547420 11.49598200 8.94045340 0.47420635 -0.08938139 -0.32771937 +H 9.71912260 12.01480280 11.14687420 -2.35805453 0.61095883 2.58902493 +H 11.16694220 11.27816560 10.71532880 2.08322205 -1.20488833 0.83254031 +H 10.63982240 12.69856240 9.93267800 0.46130215 1.02085794 -0.51161522 +N 9.02162120 9.69190580 9.91684240 9.43632248 1.45545885 -3.33584614 +O 12.61856380 9.40770620 10.12327640 2.48841429 2.41891781 -0.30159115 +O 9.83698580 8.78646500 10.07616400 1.59305380 -1.74811747 0.38905928 +O 7.93285860 9.64003740 10.19182960 -10.46264585 -0.01658868 2.62650648 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=3.0 energy=-68.81431396 stress="-0.0011524159047321932 -0.0006481744187987593 0.0004800547517763405 -0.0006481744187987593 -0.0014380832051147606 0.0008167037535141644 0.0004800547517763405 0.0008167037535141644 -0.0008968183041408664" free_energy=-68.81431396 pbc="T T T" +C 8.25582000 10.08697460 9.56182500 1.99072024 -1.11277886 -0.27025706 +C 7.64425680 11.37611040 9.78650780 3.34144862 -0.01797866 0.76387513 +H 12.32380680 9.08765080 10.45635100 -2.58976891 0.78193639 0.50697116 +H 13.38026860 8.14435220 10.79073580 0.84264747 -2.65734427 1.94904507 +H 8.27378900 9.76151200 8.55849560 -0.08714025 -0.13914801 -1.80543457 +H 7.85797780 9.27875940 10.07590780 -0.90353124 -1.53068116 1.52145404 +H 7.71117640 11.61326900 10.79701360 -0.19176192 0.63002543 2.20489611 +H 8.20246900 12.09391220 9.26862100 0.77933781 1.57761110 -1.07696987 +H 6.70569280 11.37432280 9.47566140 -4.52805880 0.10962213 -1.43550922 +N 9.80445500 10.03688340 9.89030800 -9.39052281 -8.16299339 6.15517401 +O 13.19903360 8.85725140 10.24493240 1.70718132 1.84424148 -2.44085367 +O 10.44965880 10.77560600 9.38726100 8.54050968 9.08863656 -6.25528924 +O 10.12224160 9.17102560 10.73856320 0.48893880 -0.41114875 0.18289812 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=3.0 energy=-69.16716323 stress="-0.00038307138054076895 0.00039481412460266006 -0.0001427878219105268 0.00039481412460266006 -0.0007455962934994789 -0.00014530768142388312 -0.0001427878219105268 -0.00014530768142388312 -0.0015154358941947682" free_energy=-69.16716323 pbc="T T T" +C 8.29486800 10.09264800 10.18952320 1.35120983 -1.30806982 0.60132130 +C 8.46804460 8.93864080 11.14226580 -3.67266915 6.95167213 4.37101012 +H 12.35462000 9.52417960 10.10350020 -1.44048604 2.00483757 -0.51485346 +H 12.81349240 8.53610800 11.03981180 -0.23579159 -1.32661100 3.74993212 +H 7.92941040 10.96824140 10.60471280 -0.94563674 1.88047826 1.38444595 +H 7.70414100 9.87880100 9.37586860 -1.65149126 -0.75176208 -2.08579846 +H 8.81657380 8.17173680 10.73261040 3.07986745 -6.72794670 -3.58689250 +H 9.08265880 9.27210720 11.99005800 0.13539303 -0.20144086 -0.06847186 +H 7.46189140 8.73800800 11.57170840 0.31919308 -0.15938744 -0.17916110 +N 9.56823620 10.51820220 9.59673140 0.47982954 -0.54937057 2.02101834 +O 12.91970880 8.78487780 10.17184500 1.64590086 -0.67451015 -3.24827074 +O 10.54121080 10.60248240 10.32191580 1.77290033 -0.04807932 2.56022952 +O 9.65074640 10.77638600 8.44756000 -0.83821934 0.91018999 -5.00450923 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=3.0 energy=-69.57819951 stress="-0.0008676947859255643 0.0003367866394970679 -0.00014612093757996748 0.0003367866394970679 -0.0005725839574053533 7.950390633986213e-05 -0.00014612093757996748 7.950390633986213e-05 -0.0004648201517434101" free_energy=-69.57819951 pbc="T T T" +C 9.86808260 10.31181680 8.98457440 -0.32618117 -2.51097823 0.05439562 +C 8.60695580 10.41504860 8.27296360 -1.91757248 0.06048873 -1.32299264 +H 11.86955960 8.76311920 10.54536220 -2.23997492 -0.44664168 1.38670269 +H 13.31752820 8.64248740 10.50453720 5.60579352 -2.28576501 3.67194041 +H 10.48402840 11.12340700 8.85061980 1.66850270 2.14351090 -0.36246355 +H 10.37327400 9.39171660 8.74152320 0.58352453 -0.40782387 -0.29439997 +H 7.90439420 9.59555600 8.37474260 0.03679846 -0.74628965 0.44809896 +H 8.02366220 11.27569700 8.51201300 -0.33902550 1.10075746 0.55413442 +H 8.73822420 10.48635680 7.21230100 0.53090750 0.04951202 -1.01271438 +N 9.59541880 10.21461400 10.39706920 0.32734204 -1.06178812 2.71452336 +O 12.63428180 8.92794880 10.04292060 -3.40959993 2.73593951 -5.06138005 +O 9.04788800 11.13499900 10.96031640 -1.20263380 2.40094901 0.13808322 +O 9.90726080 9.21089420 11.07426320 0.68211906 -1.03187107 -0.91392808 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=3.0 energy=-68.7250589 stress="-0.0018053496614847124 1.651244292079986e-05 -0.0007920324098640099 1.651244292079986e-05 -0.0009408812302149904 -0.00024351888233469846 -0.0007920324098640099 -0.00024351888233469846 -0.0006338700532859504" free_energy=-68.7250589 pbc="T T T" +C 9.22716160 9.27034860 10.10476040 1.64238799 -3.17070913 0.08615922 +C 10.31066880 9.04796160 9.03368500 -2.12297798 0.40194974 2.38353474 +H 13.26046780 9.17520440 11.54487540 0.10278598 -0.17367219 -0.31941912 +H 14.19554420 8.51246660 10.61835200 10.42189285 -2.30508670 -1.03592871 +H 9.66866000 9.00612680 11.09134100 -0.31368698 0.61554156 -0.24461571 +H 8.43994440 8.56394240 9.92335060 -0.84870606 -0.41511146 -0.18871700 +H 9.93966340 9.25724440 8.12041920 -1.47500400 0.75294413 -3.44246229 +H 11.10581460 9.65239100 9.19828480 2.74676771 2.16628692 0.69067218 +H 10.67658040 8.08880060 9.01678100 0.68434133 -2.70275665 0.28576538 +N 8.68291020 10.59487180 10.08108860 2.21043628 -3.03325999 1.02389112 +O 13.37891560 8.69515160 10.70312580 -10.55611882 2.50510041 1.34983768 +O 9.23841380 11.34905020 10.80122900 2.45415860 4.16207055 3.42721555 +O 7.79011800 10.83814640 9.36745260 -4.94627691 1.19670280 -4.01593303 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=3.0 energy=-69.78287458 stress="-0.0007110026854787071 8.53229838865965e-05 -0.0006041014002043789 8.53229838865965e-05 -0.00015754724337068544 0.0002829197755823351 -0.0006041014002043789 0.0002829197755823351 -0.0005445944402586055" free_energy=-69.78287458 pbc="T T T" +C 8.62336740 9.46299620 10.16141880 -0.61989107 0.18384071 0.27665107 +C 7.94505400 10.14772300 11.34043080 -1.03954413 -0.56364128 -2.14831513 +H 12.48685920 9.25487740 10.14683460 -1.30892666 1.32760728 -0.05640361 +H 13.21554100 8.26859280 10.96543260 0.29274400 -1.27666875 3.07561659 +H 7.89269400 9.18843340 9.39579200 0.13790734 0.15287201 -0.23747102 +H 9.15480080 8.59491280 10.47743860 0.58689464 -0.95090601 0.37814168 +H 8.63219920 10.42411260 12.03984880 2.16995297 0.83959621 2.23014878 +H 7.40966560 11.02652000 11.02342000 -0.38408632 0.60072950 -0.31576671 +H 7.23999160 9.48862340 11.80463380 -0.59685151 -0.68810775 0.30755130 +N 9.66109320 10.37974060 9.55679640 -6.05525624 -0.96628268 -1.85689756 +O 13.16321520 8.60203000 10.11331320 1.00529686 -0.05529691 -3.00702464 +O 9.22919740 11.02434440 8.60478440 0.03476331 1.00570376 -1.18877978 +O 10.71620220 10.44629680 10.04256160 5.77699680 0.39055392 2.54254905 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=3.0 energy=-67.8641771 stress="-0.002034231636941884 0.00044968969129024507 -0.0010723724136868895 0.00044968969129024507 -0.0003361970915110735 8.438089674064479e-06 -0.0010723724136868895 8.438089674064479e-06 -0.0027158185517819787" free_energy=-67.8641771 pbc="T T T" +C 8.42493760 10.52114900 10.62678060 2.02845831 -2.04115754 0.75510335 +C 8.45511420 9.14942020 11.35398640 2.90388789 2.89443935 -3.46308570 +H 12.50176980 9.33518860 10.02470660 -7.68105238 5.82001435 -2.12706828 +H 12.88896340 8.27940700 10.84257480 -0.27049785 -1.55497297 1.57517373 +H 8.74440900 11.27027980 11.29303780 0.35508398 1.30099495 0.95395049 +H 7.52295660 10.73956480 10.18229680 -2.33764308 0.48660564 -1.02896338 +H 8.24847000 8.41919460 10.67477440 -0.86536232 -2.40732194 -2.03631444 +H 9.41491020 8.95210140 11.72928460 1.62359865 -0.11898002 0.76734889 +H 7.79686580 9.15517900 12.07078160 -3.83230326 -0.02950992 4.21131045 +N 9.47003160 10.54642560 9.47890400 1.23819239 -0.55000060 15.40533178 +O 13.19028580 8.85848700 10.17475660 7.92335649 -4.24273803 0.53808481 +O 10.60079900 10.51781600 9.85830020 4.93704513 -0.16907830 1.67767721 +O 9.11043520 10.58159060 8.45790380 -6.02276395 0.61170504 -17.22854889 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=3.0 energy=-69.30160929 stress="-0.0007712652362777507 -0.00018691753837380673 0.0008233746222943264 -0.00018691753837380673 -0.0005860096619879476 0.00043560330424214863 0.0008233746222943264 0.00043560330424214863 -0.0012436540666815354" free_energy=-69.30160929 pbc="T T T" +C 9.79640400 9.80268360 10.53593800 -2.92635316 -0.14277819 0.28559537 +C 9.98911840 10.90867800 11.44889300 -0.04824100 0.44780845 1.82818081 +H 13.14071900 7.83705100 10.94621260 0.36560725 -2.98259549 1.15424913 +H 13.69968060 8.91610120 10.17538360 2.38007138 1.07339300 -1.69672414 +H 9.33474200 8.96925800 11.05346660 -0.24254096 -0.45393957 -0.02423730 +H 10.64749580 9.52299160 10.06850660 2.97697303 -1.02845820 -1.63663585 +H 10.38064660 11.76754900 11.02073760 0.99492229 1.88806362 -1.40632138 +H 9.11115820 11.24853020 11.95905240 -1.10700048 -0.04630898 0.33603586 +H 10.68820820 10.68320040 12.23617360 0.58675416 -0.56264003 0.52024708 +N 8.81004120 10.22750700 9.42493860 -2.53658987 -3.00133760 9.11809858 +O 12.94967180 8.69033480 10.66061980 -2.74651910 1.91852817 0.53355271 +O 7.62818000 10.20760840 9.79671260 -1.17559088 0.09136949 -0.00055555 +O 9.21563960 10.54028240 8.41717700 3.47850734 2.79889533 -9.01148532 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=3.0 energy=-69.22789903 stress="-0.0010418408983939157 0.0010530605103684211 0.0002579966120049878 0.0010530605103684211 -0.0019833058782329225 0.00026599963104392344 0.0002579966120049878 0.00026599963104392344 2.8994861987690292e-05" free_energy=-69.22789903 pbc="T T T" +C 10.26226240 10.84257360 9.47825960 -1.80005480 1.71577042 2.64296945 +C 10.91992200 11.47349360 10.73895080 -2.38337301 -1.80043294 -2.05428332 +H 11.61796260 8.38661200 9.87676480 -2.76064339 -0.24618222 0.23350153 +H 12.88682720 7.71924600 9.80698000 3.07631021 -6.34708230 -0.01334119 +H 10.94612260 10.39845900 8.87390160 2.18477615 -1.48137897 -1.95064406 +H 9.67563960 11.58299620 8.97413380 -0.39762659 0.56835454 -0.57429663 +H 10.17500620 11.75379880 11.40860220 -1.58108001 0.91251676 1.29796942 +H 11.47520160 10.75389740 11.20104440 1.96805074 -2.12179946 1.37234226 +H 11.50625440 12.26252280 10.47447060 1.75314267 2.44182126 -0.85276999 +N 9.24885740 9.77706740 9.88900280 -0.99468847 7.21997739 -1.09112265 +O 12.53451920 8.51853200 9.80625800 -0.33584855 6.55689980 -0.20521215 +O 9.63114920 8.70363020 10.02023520 3.10187529 -8.34741062 0.97657848 +O 8.10033080 10.13836900 10.07900500 -1.83084024 0.92894632 0.21830885 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=3.0 energy=-68.88857194 stress="-0.0008918744110037635 -0.0008788484064240816 2.5682199743655127e-05 -0.0008788484064240816 -0.001876462295710463 -9.867157462394049e-05 2.5682199743655127e-05 -9.867157462394049e-05 -0.0009635584928390437" free_energy=-68.88857194 pbc="T T T" +C 9.73015680 10.55217780 10.96525820 1.82131981 -1.67441823 -1.74897216 +C 8.85164520 11.65638880 11.22694420 -0.48001009 -0.51766727 -1.46891441 +H 12.23899840 8.10979900 9.92223180 -1.67613746 -4.95766186 -5.01459327 +H 13.33828880 8.88949920 10.45193600 2.31420939 0.52666596 -0.14399468 +H 9.74523000 9.74155620 11.62626360 -0.53624428 -1.26306283 1.62326295 +H 10.77004620 10.79192100 10.86965800 0.88229985 0.63010949 -0.17915808 +H 8.90825760 12.39368140 10.47992220 0.07240561 1.23774638 -1.15505209 +H 7.87797100 11.30737140 11.32199720 -2.33460783 -0.53911612 0.09347618 +H 9.10825360 12.04077560 12.12607480 0.89629166 1.66648898 3.14976551 +N 9.45120540 9.83501460 9.61498320 3.43382559 8.27155716 2.23349735 +O 12.43076580 8.70624900 10.52834100 -0.67818064 4.43987667 5.15494489 +O 8.91467580 8.84092640 9.60967360 -4.79566663 -9.52125663 0.20479857 +O 9.77334460 10.48092560 8.64590080 1.08049503 1.70073831 -2.74906075 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=3.0 energy=-81.60233798 stress="-0.001174194215279864 8.377062694435242e-05 -6.162793085240357e-05 8.377062694435242e-05 -0.001757849168085926 -9.395655762648362e-07 -6.162793085240357e-05 -9.395655762648362e-07 -0.0008613464034389186" free_energy=-81.60233798 pbc="T T T" +C 9.59412940 10.46423100 9.45447860 2.37794592 1.39420234 0.68839352 +C 9.11443900 10.72043820 10.83128580 -1.23035406 -1.55324026 0.65273932 +C 11.06311880 10.93269840 9.22176760 -3.61564866 -1.01138768 0.62598505 +H 11.48841460 7.50511980 9.62937520 -9.99835811 -2.49676230 2.67231520 +H 12.78651120 6.97764460 9.60326760 1.42937949 -1.46119404 0.30070594 +H 9.53728940 9.46522880 9.23601200 -0.16996831 -3.08856080 -0.55144908 +H 8.96996920 10.92629980 8.76656540 -1.43985741 1.26767309 -1.61672027 +H 9.22689800 11.72686980 11.07233800 0.20104351 2.23706773 0.50636699 +H 9.72624900 10.19037460 11.54687840 0.50928111 -0.42466811 0.48621764 +H 11.10253020 11.94130320 9.33349820 0.23649222 3.40041231 0.54234074 +H 11.70722280 10.48371600 9.86975240 1.99663151 -1.44769020 2.05311996 +H 11.35436760 10.73279220 8.27010200 0.96879586 -0.85054766 -3.13902217 +H 7.54813380 9.44800520 10.93235680 -0.67878498 -4.06714251 -0.81058623 +H 7.11034740 10.88922280 10.57598440 -1.42167681 1.22333630 -1.17321875 +N 7.70612460 10.35640900 11.13869020 2.27684528 2.91775066 1.74423106 +O 12.26909020 7.73263740 9.40834720 8.55823343 3.96075113 -2.98141893 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=3.0 energy=-81.15659067 stress="-0.001576326159808111 0.00038691183103799795 -0.0003846209787359793 0.00038691183103799795 -0.0015921753986937218 -0.00039937535081525515 -0.0003846209787359793 -0.00039937535081525515 -0.0012061053911990775" free_energy=-81.15659067 pbc="T T T" +C 9.14361400 11.26518120 10.43299400 1.29178529 -0.27952706 0.01206969 +C 9.53567760 9.85950920 10.09040660 -0.34851525 0.87477130 -0.36356187 +C 8.91701640 11.46352000 11.90667760 -5.70191631 3.39163009 -4.85478955 +H 11.50201260 8.40658340 9.08471200 -0.84828996 0.23986419 -0.43040768 +H 12.51643500 7.35616880 9.15159840 4.28623335 -14.43711610 -6.99384209 +H 9.95151180 11.89685720 10.08064180 0.61918551 0.53157888 -0.06218501 +H 8.33442540 11.52740700 9.81082520 -1.63547598 0.58852267 -0.65340278 +H 8.76620600 9.18544380 10.27048840 -2.02775158 -1.36865903 0.60884536 +H 10.29262540 9.52577140 10.70339840 2.07759285 -0.57890169 2.04041446 +H 8.07194020 10.91734080 12.18859960 -1.57185576 -1.22851436 0.76642701 +H 9.65666500 11.22631440 12.43191860 6.49497244 -2.00503447 4.54523575 +H 8.63024420 12.51161800 12.07615140 0.19978519 0.09899276 0.21375581 +H 10.55379380 10.30228200 8.38509260 0.67184206 0.48642196 0.09609712 +H 9.29186660 9.47889440 8.11608940 -2.39336306 -0.54523687 -1.72401343 +N 9.98436160 9.56623120 8.78249040 2.40527682 0.06306312 -0.58472325 +O 12.30597480 8.05210580 9.48578140 -3.51950563 14.16814460 7.38408047 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=3.0 energy=-81.87600678 stress="-0.00024374473758392767 0.00035682408080236545 0.00010071593100605055 0.00035682408080236545 -0.0006588853290549775 -0.00018641288115343348 0.00010071593100605055 -0.00018641288115343348 -0.001348316560081464" free_energy=-81.87600678 pbc="T T T" +C 9.80749920 10.21096500 10.75878960 2.00934022 2.72211379 -3.71650608 +C 8.90919380 10.97748460 9.71558920 -1.00895701 -3.11783213 1.42515122 +C 11.28917340 10.70501200 10.69956820 -3.33092178 0.02603228 0.82224331 +H 11.42350240 7.75885920 9.63032480 0.20497972 0.00220356 -0.15024493 +H 12.85945580 7.42219520 9.46275480 5.60885686 -2.49203207 3.70441741 +H 9.41847840 10.30412020 11.68261920 -1.44115364 0.46218551 3.51803864 +H 9.81109480 9.21588800 10.50307960 -0.24179364 -2.85314702 -0.68782197 +H 9.30674620 10.83305200 8.72870540 0.21085798 -0.15502953 -0.83452079 +H 8.92040760 11.99203620 9.92186560 0.01478615 2.41625612 0.49654128 +H 11.66551840 10.62106320 9.75462860 1.13521911 -0.52260616 -2.87760205 +H 11.29610680 11.72884760 10.92339300 0.17975694 1.88350122 0.63143462 +H 11.88999460 10.19593320 11.36622820 1.50745095 -1.23063307 1.65310564 +H 7.08392660 10.59842740 10.57777840 -2.21929893 0.46206925 5.02875787 +H 7.44825540 9.52098180 9.43042960 -0.16091126 0.60088331 0.35068296 +N 7.47600180 10.50846460 9.74510520 3.34792451 -0.71111422 -5.79215518 +O 12.17696320 7.72619180 9.01198860 -5.81613619 2.50714917 -3.57152195 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=3.0 energy=-81.47719685 stress="-0.001788831145575533 0.00047441433742833456 0.0005772210117123187 0.00047441433742833456 -0.0007095865931636993 0.00019411571481095977 0.0005772210117123187 0.00019411571481095977 -0.000857970258805564" free_energy=-81.47719685 pbc="T T T" +C 9.23996260 9.77880200 10.25799180 -0.77699225 2.10852505 -3.67493889 +C 9.24519240 11.34453880 10.17699640 9.32778725 -5.05661370 0.35073808 +C 8.35886960 9.18747260 9.13734680 1.52831369 1.61530692 2.60470572 +H 11.67512300 7.53329180 9.39301440 -2.47960130 -1.40767549 -0.03779300 +H 13.08115780 7.57501380 9.41296520 4.14287557 -2.57675740 0.06680176 +H 10.22032720 9.40588640 10.15521960 1.65039607 -0.31591761 -0.16640946 +H 8.91014680 9.50689560 11.16855720 -1.42708253 -1.14129016 3.52484729 +H 8.40556360 11.71974400 10.27246800 -8.40710590 3.68028342 1.19990683 +H 9.63376800 11.58634400 9.23281260 0.34488537 0.47977788 -1.91214419 +H 7.39643160 9.53469200 9.22019720 -2.72552738 1.04089095 0.21470983 +H 8.70503760 9.43041140 8.20899880 1.19031701 0.82829049 -2.81134993 +H 8.31339520 8.17975380 9.20812680 -0.10619847 -3.65637600 0.22399929 +H 11.16591460 11.60734260 11.01470480 -0.00695090 -0.21064027 -0.40362784 +H 9.95331760 11.74459860 12.04419360 -0.38584246 -0.16248498 1.36427679 +N 10.21152760 11.95127520 11.10766440 -0.19671553 0.78416600 -0.50530296 +O 12.37837000 8.13659360 9.40099580 -1.67255824 3.99051490 -0.03841932 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=3.0 energy=-81.76486675 stress="-0.0003668388880287923 -0.0003042965760894469 -0.0003229309011772094 -0.0003042965760894469 -0.0012601457004109095 -0.0002921131315511953 -0.0003229309011772094 -0.0002921131315511953 -0.00048506620924973124" free_energy=-81.76486675 pbc="T T T" +C 9.70790860 10.48894840 9.54748160 -0.06514425 -4.56661530 5.94657286 +C 8.72742740 10.90017940 10.73513660 2.59049257 -1.24197785 0.08610579 +C 11.13878100 10.11137580 10.09214800 -2.46624362 -1.00932813 -1.60807561 +H 11.94491180 7.60247440 9.40609420 -1.96484297 2.43605583 1.30663453 +H 13.21337260 6.89684620 9.51282540 1.09124371 -0.27104284 0.46129521 +H 9.26011500 9.60007880 9.12639720 -0.15636991 -0.54918565 -0.59844619 +H 9.74382480 11.18979300 8.88254400 0.30214405 4.51028401 -4.18912374 +H 9.28283560 11.66244760 11.28377680 -0.24313832 0.71871472 0.22263673 +H 8.70033040 10.07411640 11.47898560 -0.11150671 -0.07174047 -0.33744649 +H 11.60555420 10.91676300 10.53720140 1.17616562 1.97987465 1.12121048 +H 11.09831880 9.28672060 10.78463760 -0.22723386 -0.46970660 0.67687145 +H 11.72328540 9.77060620 9.26158540 0.75290847 -0.13514337 -0.78380754 +H 6.98636080 10.64740860 9.95843320 -5.03945628 -7.03197388 -4.60852196 +H 7.51168620 12.11674640 9.76682300 -0.50572776 -0.29072831 0.14236364 +N 7.42869080 11.28450180 10.36919000 3.98254872 8.16860091 3.94403774 +O 12.41741180 6.93234820 8.99302440 0.88416056 -2.17608772 -1.78230691 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=3.0 energy=-81.48797853 stress="-0.0014096379829037135 6.10085921433513e-05 -0.0006060780112464365 6.10085921433513e-05 -0.00129301370592063 8.981878035902494e-05 -0.0006060780112464365 8.981878035902494e-05 -0.0009214538901852388" free_energy=-81.48797853 pbc="T T T" +C 9.83489580 10.30776140 9.61682700 -1.35416525 -0.41427250 1.89165645 +C 8.87393680 10.87967380 10.65038640 -0.93285676 -2.52737437 0.32194634 +C 10.98581980 11.17782300 9.30271720 -2.99668008 -0.81163139 -2.20456434 +H 11.67649700 7.66499340 9.38700680 -9.04773618 -3.60918170 0.04375776 +H 13.05386760 7.26232040 9.49157280 0.84810001 -0.80548695 0.12444636 +H 10.12270240 9.36973380 10.02708120 0.85046092 -1.26596984 0.56692531 +H 9.20805720 10.00825760 8.82444920 -0.62996878 -0.11593139 -1.93291285 +H 8.48503000 11.77092800 10.32412740 -1.31128138 2.47783898 -1.16564972 +H 9.37947660 11.14508200 11.50949860 1.63157233 0.59014459 2.22296503 +H 10.59910560 12.03316960 8.83323920 -0.42024271 1.89029278 -0.60292217 +H 11.53084560 11.40207620 10.10023100 2.55521376 1.05306218 3.59270186 +H 11.53328380 10.70034160 8.57435200 1.91506502 -1.16636460 -1.70830984 +H 7.99680400 9.24871400 11.51800980 1.72191666 -4.71423496 2.03405709 +H 7.11952400 9.87950580 10.37290820 -0.79200304 -0.40427337 -0.61220420 +N 7.70841720 10.05535380 11.16246680 -0.24767197 5.41150817 -2.39488505 +O 12.45979420 7.99351200 9.38077720 8.21027746 4.41187436 -0.17700805 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=3.0 energy=-82.12497444 stress="-0.0010445754096476204 0.00016623506206638565 6.365792552201496e-05 0.00016623506206638565 -0.0005899719904338777 -0.00013162254227296237 6.365792552201496e-05 -0.00013162254227296237 -0.0010651442280738591" free_energy=-82.12497444 pbc="T T T" +C 9.64050940 11.23259800 9.73075460 1.86536553 -1.68595254 2.42097385 +C 9.02120220 10.00290240 10.48203840 2.69144381 1.20946756 -1.25473120 +C 11.18592680 11.25767240 9.66458360 -2.96817979 0.26083701 -0.46107886 +H 11.43336300 7.54575160 9.79375540 -5.95084151 -2.11702280 3.35755296 +H 12.80621280 7.15601460 9.52051920 1.37556829 -1.29487605 0.23629578 +H 9.23943080 11.26821360 8.80337680 -1.39449785 0.08768254 -3.44629049 +H 9.30715520 12.07889560 10.23716880 -0.73318010 1.96776381 1.10901711 +H 9.50728240 9.94186080 11.42347640 0.56047917 -0.03345360 1.47170347 +H 9.36825480 9.13660880 9.96450680 0.26433100 -1.19335817 -0.71335407 +H 11.57114260 11.20780920 10.61084820 1.17499900 0.08264949 2.86824719 +H 11.52387240 10.41026860 9.18860080 0.96636661 -2.18188355 -1.47500163 +H 11.55919580 12.10960880 9.17598980 0.51096040 1.42979688 -0.80897880 +H 7.15849500 10.00964360 9.75281620 -0.11944519 -0.13030003 -0.25890728 +H 7.30876080 10.75343080 11.17634480 -0.06223250 0.03328322 0.18511736 +N 7.65248840 9.95376620 10.64144520 -2.73835423 0.15373262 0.35640413 +O 12.15450080 7.81397240 9.38181480 4.55721737 3.41163362 -3.58696952 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=3.0 energy=-82.20157351 stress="-0.000660345929571562 -0.0002376670555895806 0.0001471597556343521 -0.0002376670555895806 -0.0008506511843366426 0.0007688831705613664 0.0001471597556343521 0.0007688831705613664 -0.0007981139116619422" free_energy=-82.20157351 pbc="T T T" +C 8.72945620 10.07898280 9.84691720 -0.46586905 0.08575604 -2.12252854 +C 9.67776920 11.13386300 10.30721760 0.17486008 0.34958907 0.40261026 +C 9.23107620 9.21917980 8.68149400 -0.30047459 1.47746673 2.15255242 +H 12.45564880 7.00547020 10.18909780 -0.43070204 -1.42852429 0.32782580 +H 13.53254780 7.88599660 9.65386260 1.66397241 0.07495325 -0.69382990 +H 8.48947460 9.43243920 10.61999120 -0.45195899 -1.47581350 2.09351719 +H 7.76581000 10.50847960 9.55415320 -0.25934652 0.39390393 -0.08668543 +H 9.91132000 11.78250180 9.45626180 0.03680464 0.43887768 -0.00123687 +H 10.61484760 10.65895440 10.56631600 0.68305732 -0.26840289 0.21096835 +H 9.39404080 9.77981960 7.84054560 0.54186597 1.84296504 -2.43495904 +H 10.12918520 8.76261020 8.91881680 2.23435568 -1.05980377 0.67069056 +H 8.58722320 8.47545100 8.39220640 -2.08225476 -2.04985813 -0.50045740 +H 9.07840580 11.41916040 12.19307560 -1.33394770 -4.54681745 6.38479721 +H 8.39349920 12.40639520 11.20152440 -0.66035428 0.46518404 0.07732523 +N 9.23266460 11.92243460 11.46750260 1.91424806 4.32400325 -6.84526608 +O 12.66319700 7.90950200 10.01078720 -1.26425622 1.37652101 0.36467624 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=3.0 energy=-82.22698011 stress="-0.001189529990175725 0.00030165532546510117 -1.31745337723505e-05 0.00030165532546510117 -0.0007061002047546543 -0.00016030916733247093 -1.31745337723505e-05 -0.00016030916733247093 -0.000816896559972572" free_energy=-82.22698011 pbc="T T T" +C 9.85897480 11.12486280 9.92525820 -1.41903408 -0.57879998 1.24376608 +C 8.91237020 9.93283380 10.30207820 2.12995484 2.84713601 0.11798244 +C 9.74365760 11.50980300 8.48998400 3.27400118 -1.30076119 1.15252573 +H 11.24423980 7.85091060 9.57371100 -3.12854814 -2.16682808 -0.17633413 +H 12.70746820 7.83448220 9.49668060 1.37937388 -0.83273455 -0.19309785 +H 9.61039880 11.96001880 10.59461760 -0.22508041 0.24124156 0.07175543 +H 10.83973220 10.82725880 10.24565140 1.05969179 -0.22820027 -0.19908305 +H 9.09785560 9.14820380 9.66905340 0.58406546 -2.27048901 -1.95655399 +H 7.95432660 10.24347240 10.13472920 -3.06171635 0.92572602 -0.86195437 +H 10.10192860 10.68489640 7.90562240 -0.01680889 -0.85068003 -0.78930388 +H 8.82493340 11.79885260 8.19758180 -3.45007160 1.04220520 -1.03024343 +H 10.46013160 12.26527080 8.29946440 0.75461895 1.37082521 -0.46692904 +H 8.70965280 10.11349020 12.29181140 -1.44339721 2.59187141 2.13709551 +H 9.87696860 9.21380720 11.92373220 0.54791649 -0.46187939 -0.24735749 +N 8.95320780 9.49116780 11.61105280 1.28532224 -3.31736966 0.82369329 +O 11.96682940 8.40446580 9.62098100 1.72971183 2.98873675 0.37403877 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=3.0 energy=-81.21625842 stress="-0.0006723348824439418 -3.458796569652204e-05 0.0004540465392865132 -3.458796569652204e-05 -0.0014349474646884075 -0.00031384464326344015 0.0004540465392865132 -0.00031384464326344015 -0.0016199581034355836" free_energy=-81.21625842 pbc="T T T" +C 8.90316280 9.96726500 10.51417060 -3.35308978 6.49138851 -1.30201624 +C 9.81258980 10.97353180 9.86252240 2.24180195 -1.19542143 0.74750119 +C 7.46317780 10.12619780 9.89553380 1.21546976 -0.02882099 7.73943727 +H 11.33905900 7.67538220 9.60304240 -8.22295300 -5.67982353 3.14303293 +H 12.78918380 7.59987880 9.47339240 0.40463075 -0.23513952 0.03725267 +H 9.24178500 9.07797040 10.41078420 2.32387881 -6.34199493 -0.71894566 +H 8.87289060 10.24043920 11.52277220 -0.24246930 0.15905787 2.11897644 +H 9.45965800 11.94461700 9.86180520 -1.39405404 2.31031245 0.39069419 +H 9.93604000 10.77524100 8.84066040 0.05975145 -0.65760980 -2.00860508 +H 7.08555600 11.09893680 10.06953280 -0.34583110 1.45066760 0.15085371 +H 7.45249460 9.92424340 8.97046760 -0.10320018 -1.64553939 -7.32154198 +H 6.79418260 9.46134680 10.44738940 -0.29754381 -0.29632217 -0.09783474 +H 11.68173980 10.22055780 10.22918360 0.63520178 -1.04293385 -0.29458021 +H 11.18961820 11.24236920 11.31191880 0.00933225 0.74090862 3.57007826 +N 11.20279980 11.08345520 10.37128620 -0.74625360 0.07814845 -2.98885613 +O 12.00024640 8.13266040 9.34864980 7.81532806 5.89312210 -3.16544664 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2,4-trimethylbenzene perturbation=3.0 energy=-179.81330969 stress="-0.0007229874565399726 0.0004116933560487516 5.758179142193111e-06 0.0004116933560487516 -0.0029474793594491577 0.00016175693530629255 5.758179142193111e-06 0.00016175693530629255 -0.0006441442763561764" free_energy=-179.81330969 pbc="T T T" +C 9.25569360 10.08849140 6.89991340 1.97486039 0.23584164 1.19698606 +C 8.58846980 9.56445180 8.06230840 -1.92707932 0.96590344 1.55506448 +C 10.74882340 9.66264460 11.11507080 2.21597570 -2.55545687 -0.45593920 +C 10.57694520 11.02405540 11.14327960 -4.18954261 -1.16192629 1.54965361 +C 8.44940280 9.09137740 11.99887320 5.72592238 5.99850885 -2.54460781 +C 9.79015660 8.73336060 11.50427880 -3.16800815 0.78744064 1.10527950 +C 9.26607960 11.40775300 11.61340320 0.79893725 -1.67682792 -0.22260444 +C 8.22988140 10.54791780 12.02970880 3.80908179 -2.98377368 -1.33744310 +C 12.12627220 9.07003360 10.64637320 -3.72436571 -0.83451760 -0.79222932 +C 11.57329620 11.94816620 10.74602920 1.52283952 0.46923622 0.18532071 +C 7.50739820 8.21093920 12.41981580 -3.23475645 -4.24231046 1.88552572 +H 8.96676640 11.04571700 6.66255340 -0.54504764 2.52259878 -0.57446666 +H 9.15727820 9.48206280 6.09303360 -0.39435108 -2.08324407 -2.78605210 +H 8.90688300 8.63110300 8.35510320 0.99823210 -2.59167791 0.50442509 +H 8.68798540 10.16805900 8.95709560 0.16833337 0.61766676 0.31624533 +H 7.51224800 9.46569760 7.91538200 -0.35095618 0.06617544 -0.30510820 +H 9.94540020 7.67094800 11.46708620 0.57718696 -0.61279317 -0.17798213 +H 9.09807020 12.43068860 11.64322440 -0.54145009 2.22636635 0.12212795 +H 7.33015760 10.90508480 12.35761220 -2.45392119 1.13262445 0.87043271 +H 12.11468140 7.97538920 10.65426160 -0.04217919 -0.09487103 0.22754917 +H 12.28230700 9.34545020 9.62841500 0.34441975 0.42501227 -1.15185086 +H 12.89816660 9.42309340 11.20600800 2.49151431 1.11034118 1.83788909 +H 12.48863260 11.83506720 11.31657780 0.54673067 -0.06973394 0.38050531 +H 11.85513100 11.83229380 9.73369320 0.41660245 -0.24837685 -1.58783981 +H 11.25630120 12.93780400 10.85866080 -0.58816480 1.92523390 0.25692456 +H 7.42715920 7.29600060 11.81123660 0.11185980 -0.10560831 -0.12658309 +H 7.68617960 7.82278720 13.44597980 0.10596539 0.03809146 -0.02932007 +H 6.50485660 8.60341140 12.46753100 -0.71635237 0.47304043 -0.03253946 +N 10.78405660 10.11422500 7.13965180 -7.07015222 11.77932630 0.06995507 +O 11.23085180 11.27901500 7.35443780 0.29401212 -0.25480938 -0.03835992 +O 11.34232040 9.15798240 7.14919120 6.84385305 -11.25748062 0.09904180 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2,4-trimethylbenzene perturbation=3.0 energy=-179.4898773 stress="-0.002004138656321604 2.1266875048386675e-05 0.00043393745169795954 2.1266875048386675e-05 -0.001379807757334615 -0.00017901946406931367 0.00043393745169795954 -0.00017901946406931367 -0.0015734972020383137" free_energy=-179.4898773 pbc="T T T" +C 9.39682440 9.87055140 6.92227500 1.74323456 0.30914998 0.35365440 +C 8.62518900 9.38225460 8.07801820 -1.21314744 -2.57511901 -5.22230623 +C 9.08176300 10.79635100 11.52433080 -0.23667832 0.92404494 -0.76222983 +C 10.35975200 11.00766700 10.89154940 0.72457140 -0.23257673 -0.20122013 +C 9.74247820 8.52480460 12.07686660 -5.75590019 -0.62798435 2.64318291 +C 8.76410820 9.58021400 12.12023220 4.41011632 0.58618219 -2.19417256 +C 11.32753780 9.97545360 10.84337420 -10.78589392 -1.62709462 5.46172752 +C 10.87055400 8.73122460 11.50328500 6.83576349 2.39482296 -3.86082639 +C 8.03543460 11.95409180 11.46023160 1.96881122 -3.21489280 3.97062897 +C 10.70468860 12.34729000 10.26131380 -1.60234658 -1.05337582 1.85053318 +C 9.36283380 7.17993880 12.68688560 1.80750918 1.86279597 0.19716963 +H 9.17595740 10.84065900 6.63304380 -0.66191325 2.28370612 -0.43058028 +H 9.38025040 9.30401440 6.03265240 -0.33472880 -1.32815586 -1.07768596 +H 8.90459220 8.39468420 8.23864240 0.60258126 -2.13369576 0.78218877 +H 8.72337340 9.91804180 8.87144080 0.58738196 3.55063293 5.20090076 +H 7.59693780 9.32982720 7.74353520 -0.71780427 0.14311492 0.08473627 +H 7.87133500 9.44438160 12.55055240 -3.51428338 -0.59718103 1.70499105 +H 12.15159260 10.09811560 10.42847580 7.62683086 0.81497881 -3.72430749 +H 11.65392440 7.99086520 11.44087140 0.09285917 -0.83944190 0.21624307 +H 7.18992280 11.61573000 12.03260640 -0.92050545 -0.16602553 0.10633048 +H 8.41759120 12.76803320 12.01585420 0.60697328 1.41383420 0.56244366 +H 7.78626320 12.23696800 10.54010440 -1.07460533 1.16103848 -4.09530277 +H 10.01141960 12.62321500 9.51756020 -1.16259284 0.39504196 -1.25058093 +H 10.68213220 13.13753660 10.99155000 0.01883028 0.62263868 0.65457277 +H 11.63575020 12.32084300 9.83024480 2.52364334 -0.09001466 -1.14166531 +H 8.82297800 7.31362600 13.58146660 -0.94749612 0.26043504 1.38335707 +H 8.79742120 6.60075780 12.04708540 -1.43143778 -1.38805531 -1.70022162 +H 10.24967580 6.63576320 12.94450060 0.79752678 -0.56417406 0.13662732 +N 10.91202440 9.94647600 7.22086980 -3.17724765 2.19331955 -0.54336305 +O 11.43939800 11.04210880 7.20074560 0.82362449 1.92591998 -0.20298047 +O 11.43542300 8.92986000 7.49768580 2.36632375 -4.40386925 1.09815520 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2,4-trimethylbenzene perturbation=3.0 energy=-179.91549518 stress="-0.001857482758994457 0.0013986217192965297 -0.0005242169490531116 0.0013986217192965297 -0.0019499477457360739 0.00043432871318053383 -0.0005242169490531116 0.00043432871318053383 -0.0007085424947925942" free_energy=-179.91549518 pbc="T T T" +C 9.82124440 10.08165840 6.93333800 0.56108106 -1.20644386 0.59256826 +C 8.70709460 9.32545580 7.58587660 2.19907229 -1.05061696 -0.37833549 +C 10.73066760 9.92232800 11.62572340 -1.75047388 2.60293416 -0.59394176 +C 10.14450840 11.24539400 11.35657800 -3.65621156 -3.53689444 0.07613574 +C 8.58579040 8.81248460 11.48767120 -2.00476309 -3.22397536 0.06654817 +C 9.90788880 8.78104040 11.67971020 3.99591491 0.58329173 0.48036731 +C 8.69753600 11.22074160 11.14478920 3.17634297 -3.91928039 1.03712774 +C 7.98283840 9.97649640 11.21774780 1.79525911 3.80478235 -0.27213985 +C 12.17035420 9.91093500 11.79727600 2.02377430 -1.01674760 0.08175827 +C 10.85532520 12.49670440 11.30035040 3.10452463 -3.65771894 2.53217602 +C 7.76469140 7.49961360 11.58799020 2.09758397 1.82236091 1.80749130 +H 9.53377940 11.04802220 6.57900160 -0.01713680 0.86985828 -0.08738040 +H 10.27092780 9.50257660 6.13357300 0.17025728 -0.23298654 -0.47391528 +H 9.03298000 8.37453880 7.99387600 0.31390678 -0.42346500 0.10161189 +H 8.28467160 9.84807840 8.35213860 -1.19882499 1.75097379 2.42218562 +H 7.96181760 9.12591860 6.90523460 -1.92195021 -0.54719877 -1.92491251 +H 10.48059820 7.87747840 11.89164280 -0.29588486 -0.41530877 0.00357211 +H 8.22200100 12.09557400 10.94050400 -1.59001718 2.61681075 -0.61476162 +H 6.97415700 10.00502300 11.06593300 -2.95673332 0.10420894 -0.45661453 +H 12.56241920 8.91656260 12.05451740 -0.10404203 -0.22898306 0.01050834 +H 12.74841660 10.19672040 10.90096600 -0.29339345 0.10367330 -0.20488962 +H 12.57385220 10.55731920 12.57773960 -0.22697367 0.43820556 0.38322048 +H 11.42148980 12.64110600 12.22764760 0.16093255 0.18708747 0.27828075 +H 11.56581400 12.44533860 10.55370860 1.90038569 0.08006152 -1.99537800 +H 10.27737740 13.25780760 11.15879400 -3.69865788 4.78884417 -0.90544361 +H 8.38273380 6.66174920 11.40776300 0.90539242 -1.16796882 -0.45868628 +H 7.42589240 7.37999980 12.61387400 -0.35955883 0.01472026 0.44129470 +H 6.95917320 7.48799300 10.95423900 -2.24521589 0.02789293 -1.73751549 +N 10.99122080 10.23419280 7.95206900 -6.31764803 10.45717567 -6.12827483 +O 11.26660120 11.44103600 8.12071140 0.68843195 0.67741169 0.59320678 +O 11.47056700 9.34517720 8.40734420 5.54462577 -10.30270495 5.32413581 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2,4-trimethylbenzene perturbation=3.0 energy=-178.64245895 stress="-0.001878252235697584 -0.0008697686584043308 -0.00014120578035088004 -0.0008697686584043308 -0.003092211486350507 -0.00018682397191050064 -0.00014120578035088004 -0.00018682397191050064 -0.0011894771682839924" free_energy=-178.64245895 pbc="T T T" +C 9.30742500 9.98256860 6.75605320 1.03845030 -5.21379571 1.67343692 +C 8.44837560 9.31999280 7.89378980 -0.58721517 8.53796077 -3.88446794 +C 10.22384200 10.87526840 11.08518740 -1.81438353 2.91146758 1.21584435 +C 9.14193280 10.99515220 12.05668080 1.48572534 -2.62867895 -0.70997529 +C 10.23177160 8.47978700 11.33655620 1.90594487 -1.86016158 -1.26062954 +C 10.72973440 9.65675280 10.75456600 -1.22454966 -0.43167517 1.18864812 +C 8.71045960 9.74013800 12.58993120 0.85409623 1.36620202 -1.04390683 +C 9.20989380 8.47335040 12.25901140 1.76823446 5.13870646 -2.13001752 +C 10.72706360 12.19210620 10.47181540 -1.64261293 -2.55910079 -1.11082053 +C 8.57862560 12.30956760 12.48484940 0.62317449 -2.81276057 -1.41718572 +C 10.93258620 7.15558260 10.89554920 -5.18257454 1.73128061 0.11424892 +H 9.14146700 10.94339620 6.52842420 -0.98783369 3.80499340 -0.64038006 +H 9.24271840 9.33436860 5.88231620 0.08268704 0.02964822 -0.39229180 +H 8.66690500 8.44028860 8.10122240 2.22754280 -8.17707516 1.68310597 +H 8.51609620 9.95866940 8.70723480 0.25861101 1.11672944 2.18934613 +H 7.45829240 9.43964500 7.55799900 -1.75190149 -0.22884507 -0.51979086 +H 11.49424980 9.65487720 10.04546660 1.44922912 -0.46155983 -1.25969130 +H 7.94970420 9.79881440 13.28698700 -1.83278221 0.04686991 1.68218102 +H 8.86013680 7.64312260 12.65909140 -1.68867911 -3.93339164 1.95071063 +H 11.46984820 11.96782800 9.74826680 1.00821499 -0.12365935 -0.94905428 +H 9.92980720 12.73855480 9.96533460 -0.34276356 0.08070297 -0.14096607 +H 11.12219340 12.82138640 11.17466420 1.17061607 1.78962855 2.15481422 +H 9.27926780 12.92951140 12.87787800 2.44679544 2.02923607 1.32844268 +H 8.14952560 12.78912560 11.67928180 -1.06975942 1.35033621 -2.15653373 +H 7.83972500 12.15899940 13.16777280 -2.32291991 -0.44076071 2.29522861 +H 11.03684780 7.12890480 9.86147960 0.32034896 0.05816017 -2.23440925 +H 11.81036540 7.02531320 11.32598640 4.37675242 -0.53195916 2.21216459 +H 10.27421680 6.34384520 11.16447180 -0.27479085 -0.70093748 0.22856879 +N 10.82905100 9.92334860 7.15932180 -10.05584308 -15.47749454 -1.25025045 +O 11.38236080 10.84867240 7.22843320 9.57943605 15.10671174 1.22125471 +O 11.22776900 8.73739680 7.39025200 0.18274959 0.48322158 -0.03762450 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2,4-trimethylbenzene perturbation=3.0 energy=-179.53612231 stress="-0.0018767596474467292 0.00028459539608830626 -0.0005665427133412831 0.00028459539608830626 -0.002552391950369421 1.1309177630461652e-06 -0.0005665427133412831 1.1309177630461652e-06 -0.0013337053869460632" free_energy=-179.53612231 pbc="T T T" +C 9.60979100 10.48121240 6.17305440 -3.20255239 1.51584274 5.61048034 +C 8.29459340 9.84124660 6.74986180 2.89553811 2.57292538 1.15295925 +C 10.38113320 10.16834980 12.66520720 -1.29694728 0.09482281 -0.51489352 +C 9.10164200 10.64998560 12.28490580 0.88864917 2.15248706 2.28374800 +C 10.28375440 8.54458280 10.76222000 -1.04048928 1.53743666 1.08018253 +C 10.90834940 9.16453140 11.89779560 0.26867641 -1.53173002 -1.39194563 +C 8.46975400 10.11904880 11.23249280 0.39069271 -2.22379355 -2.17691883 +C 9.00915200 9.06978940 10.44522880 2.91844643 1.08144980 3.35327601 +C 11.08041060 10.72307900 13.84171820 -1.04197884 -0.67188972 -1.79578879 +C 8.48640080 11.84219280 13.06481960 -4.59756927 -7.47307588 -0.59931552 +C 10.90920180 7.41637680 10.00357180 -1.71839566 2.79564647 1.19983005 +H 9.39844840 11.48033420 5.99978540 -0.37327680 2.19445876 -0.95475803 +H 9.99614320 9.98768220 5.42359000 2.19600220 -2.71849383 -3.98222724 +H 8.51765400 8.89612740 7.05541660 0.53263478 -3.11834657 0.84684274 +H 7.93036660 10.37547240 7.62558960 0.00018852 0.42325405 0.12844107 +H 7.58431680 9.82904620 6.03328440 -2.55410712 -0.04622215 -2.57967404 +H 11.87606860 8.76726380 12.14323300 0.75773049 -0.16986621 0.34467704 +H 7.52975720 10.44262980 10.91997700 -1.79924180 0.90959633 -0.33567238 +H 8.52426200 8.66546020 9.66516940 -2.10969804 -1.30037060 -2.90071434 +H 11.97932180 10.25771100 13.95436040 2.81680308 -1.56570774 0.51002366 +H 11.29509520 11.71842500 13.69807260 0.44843376 2.83822439 -0.32575051 +H 10.54172320 10.63608680 14.71627100 -1.47922594 -0.26112824 2.20773557 +H 8.30439300 11.50096740 14.08698580 0.07964089 0.13143598 0.42431743 +H 9.02358940 12.61939380 13.05946760 4.33804220 6.27192119 -0.07756472 +H 7.47811720 12.02629400 12.65293740 0.22504695 0.25882184 -0.01720979 +H 11.90571940 7.54255840 9.94188760 3.86042420 0.48388260 -0.14767090 +H 10.73076500 6.52244440 10.43702560 -0.72653860 -3.27255972 1.70072304 +H 10.56195360 7.38346460 9.04298720 -1.17112438 -0.07565645 -2.84805800 +N 10.61881160 10.55907300 7.30503360 -2.13491167 1.64725323 -1.52688223 +O 10.66537240 11.52822180 8.03282800 -0.59168643 2.02075541 0.93496385 +O 11.33032120 9.62495600 7.39988320 3.22079361 -4.50137404 0.39684388 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2,4-trimethylbenzene perturbation=3.0 energy=-179.64925239 stress="-0.0010087649507661573 0.0005683417347241821 -0.00013326003339968347 0.0005683417347241821 -0.002964610791554499 -4.0767041006619086e-07 -0.00013326003339968347 -4.0767041006619086e-07 -0.0016423543233867169" free_energy=-179.64925239 pbc="T T T" +C 9.17042740 10.09790960 5.75530820 -1.56219076 3.52957360 4.14112970 +C 8.05862160 9.62605980 6.74024360 1.21301616 -0.54650656 -4.50191084 +C 10.32383880 9.00249600 12.41675200 0.69484166 -3.57962703 -3.00029116 +C 10.20757060 9.01567100 10.95933200 -0.90300858 3.33693112 2.54923510 +C 9.57759760 11.33371780 12.64194320 0.42433499 -1.64552255 -0.76596130 +C 10.03533280 10.06882700 13.15662340 -1.10444217 3.70651387 1.62894241 +C 9.75601980 10.26223540 10.45754800 0.73481936 -1.76560020 1.40908257 +C 9.45854460 11.35873160 11.22609960 0.64721906 -1.30673376 3.30122784 +C 10.77393720 7.68319000 13.04625920 0.85565662 3.76091016 1.07140332 +C 10.50588460 7.89991340 10.09680340 0.98987621 0.62379343 1.73377804 +C 9.28159000 12.50559860 13.55569000 3.50005567 -0.58400702 -5.04046141 +H 8.91067480 11.10204820 5.39355620 0.13845593 -0.12787636 -0.24192977 +H 9.40356120 9.46225200 5.02296000 0.83122956 -2.82803267 -2.95328392 +H 8.36139980 8.72637800 7.11984160 0.76868626 -2.66074591 1.35996094 +H 7.84068560 10.27221640 7.47376540 -0.69155713 2.76612841 2.76564826 +H 7.18756340 9.42774420 6.14215420 -0.81170237 -0.04346882 -0.35019550 +H 10.12639020 10.04213900 14.24455820 0.10282668 -0.32324689 0.16787666 +H 9.65976480 10.35048820 9.43594440 -0.23690625 0.24718237 -2.54033830 +H 9.14663300 12.23095980 10.81167260 -1.00312938 2.67963078 -1.60878617 +H 10.85345660 7.82588860 14.11970980 -0.11947261 -0.12758644 0.52165754 +H 10.16418480 6.90412140 12.83829320 -2.24024616 -2.68888956 -0.75060532 +H 11.74846500 7.45088060 12.72187680 1.59310185 -0.49401512 -0.66355439 +H 11.49001940 7.56372880 10.27042060 1.71377520 -0.57016141 0.11690948 +H 9.91021680 7.10297980 10.33112420 -1.90404135 -2.53636649 0.55535242 +H 10.40580620 8.13204840 9.11583960 -0.32444526 0.77351305 -3.32053904 +H 9.00724900 12.23775500 14.44178600 -1.72082827 -1.79073677 5.65020132 +H 10.16332300 13.12362820 13.61607940 0.77647552 0.40934196 0.26652017 +H 8.58473040 13.10563420 13.12198680 -2.45829224 1.88459511 -1.30100430 +N 10.45182680 10.30899360 6.59782780 -4.95761861 2.62376486 -3.34286171 +O 10.70622620 11.43063460 6.90726220 0.80432356 4.07460292 1.21847167 +O 11.05790540 9.36548200 6.85575580 4.24918684 -6.79735807 1.92432570 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=3.0 energy=-107.81111196 stress="-0.001184171891768501 0.0005061012746491825 7.922072907082081e-06 0.0005061012746491825 -0.0026393100205697375 -0.0002505427708710203 7.922072907082081e-06 -0.0002505427708710203 -0.000707247412856519" free_energy=-107.81111196 pbc="T T T" +C 7.89381220 9.39520560 7.76038560 0.02256180 4.98348760 5.52965809 +C 7.33616720 8.99245500 9.16891280 2.34709621 0.62653688 -2.17981561 +C 11.13652520 10.25653360 11.02108120 -0.60971349 -0.99090997 0.16602592 +C 12.24284300 10.26128300 11.97535580 0.33555778 0.89451747 -1.67131155 +H 7.39424400 10.30798140 7.44154940 -0.16149377 0.06697229 -0.35152953 +H 7.87464960 8.67247340 7.11852840 -0.04791645 -4.50120732 -3.99192649 +H 7.85018160 8.14702360 9.52389080 0.82738059 -1.38598122 0.59864536 +H 7.41146820 9.76592440 9.87135540 0.34242522 1.48034626 1.07684306 +H 6.35413940 8.76749100 9.05534880 -3.34208214 -0.87530152 -0.36758836 +H 11.25608260 9.53252080 10.26141320 0.48558843 -1.26013170 -1.20513134 +H 11.03272620 11.16394740 10.53922040 -0.01754606 2.37266319 -1.15244283 +H 13.16533840 10.44612620 11.47629600 1.14569693 0.10369141 -0.89612956 +H 12.33793600 9.35284800 12.42295580 0.27795468 -3.48419287 1.46335404 +H 9.83832780 9.24709840 12.00064860 -0.27086655 -4.74271012 2.02367397 +H 11.25637820 11.28336440 13.21319200 -2.57256573 0.13264643 0.88599388 +N 9.35975000 9.81480380 7.97633160 -5.04189434 2.58800019 -1.05921176 +O 9.59604040 11.00435480 8.05218640 0.34963172 2.11981709 0.21208633 +O 10.12652960 8.94656800 8.04843300 4.71922211 -5.09424169 0.53872512 +O 9.88684680 10.06564120 11.64350600 -0.96165361 4.50371753 -1.17301099 +O 12.12958020 11.22641620 12.90772200 2.17261665 2.46228008 1.55309224 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=3.0 energy=-107.00397822 stress="-0.0015961675303457282 0.001166515155530598 -0.0004987639312830497 0.001166515155530598 -0.0026233105860085214 -0.0005376345833644061 -0.0004987639312830497 -0.0005376345833644061 -0.00018641994654176395" free_energy=-107.00397822 pbc="T T T" +C 8.06754200 9.49913720 7.87549580 -1.44874133 -2.13707945 0.97131885 +C 7.27695320 8.99255160 9.13997020 8.89475331 3.96508567 0.41698629 +C 12.06345200 10.56074700 11.23211180 -1.38402275 -2.37938456 3.87261602 +C 10.77441800 9.70127060 11.42178620 2.23498874 -0.00235938 1.75905037 +H 7.54683000 10.30463400 7.46699320 -0.51290242 1.83792531 -0.70710178 +H 8.07132000 8.71135840 7.14685640 0.18705892 -0.74884625 -0.62516516 +H 7.82009620 8.20515060 9.54202980 0.92745808 -2.00421372 0.89350345 +H 7.34697280 9.78251500 9.87550240 -0.27803289 0.50182053 0.46350422 +H 6.39333220 8.76811300 8.96583500 -8.37425988 -2.10236785 -1.94449834 +H 12.32060880 10.64412600 10.25530460 0.92875555 0.25601801 -3.43896253 +H 12.87472520 10.11433220 11.85085080 -0.10864045 -0.29170878 -0.59283753 +H 10.98848760 8.74224480 11.03875880 0.02760934 -1.58140022 -0.63525379 +H 9.98832700 10.14029920 10.89103420 -1.68419588 0.94280863 -0.95325577 +H 11.28902400 12.33081800 11.33934660 -0.21904531 0.24122340 -0.21302144 +H 10.52523400 10.30918580 13.22421840 0.41560378 4.16045427 2.06393472 +N 9.48829780 9.83516560 8.16175180 -11.62094501 9.87110797 -0.12448870 +O 9.61748080 11.03316700 8.41970980 0.88361215 2.24389699 0.55912036 +O 10.24888780 9.05030180 8.17011720 11.37034621 -11.42710740 0.09934679 +O 11.84544160 11.75222480 11.87784760 0.01934643 2.47726696 0.97012069 +O 10.44447020 9.50394100 12.82516960 -0.25874658 -3.82314013 -2.83491673 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=3.0 energy=-106.57101384 stress="-0.002151524048752366 -0.00043939614450776545 -0.000158749726277369 -0.00043939614450776545 -0.0027181180922647 -0.000175506811389867 -0.000158749726277369 -0.000175506811389867 1.60051642665937e-05" free_energy=-106.57101384 pbc="T T T" +C 7.88017980 9.45426120 7.79432820 3.13835794 -4.19084405 3.76784671 +C 7.32558440 9.01950440 9.17692040 1.88516879 -1.95172176 -4.48929698 +C 10.90107980 11.03525960 12.75756200 2.55639392 -4.04616165 -2.83390550 +C 10.73730020 10.76573920 11.22057760 3.49978471 6.31480681 2.25261397 +H 7.42713080 10.22109040 7.43626940 -3.14814823 5.17811098 -2.42733797 +H 7.90569620 8.63382300 7.11764280 0.01644713 -0.84472098 -0.72905773 +H 7.85192240 8.18479160 9.53129280 1.08522123 -1.35080187 0.62114316 +H 7.35135980 9.74893840 9.82187140 0.17956646 4.26484588 3.70952784 +H 6.36418460 8.71243560 9.03446240 -3.09070262 -0.84143064 -0.38954089 +H 10.03475300 11.31311160 13.16804340 -3.72960668 1.15276041 1.97428810 +H 11.66511340 11.73964320 12.91851480 1.14172250 1.08254282 0.24167471 +H 10.45808800 11.75109860 10.76898760 -0.45732453 -0.45230423 0.12799958 +H 10.06231140 10.09453260 11.03112140 -4.23894812 -4.27607904 -1.08838691 +H 10.80898760 9.19397600 13.34253380 -9.42872413 -8.74659250 0.02515489 +H 12.38247740 9.83488860 11.08705800 1.45295471 -2.42518328 1.55200732 +N 9.35639080 9.88474320 7.97737400 -3.33031980 -3.88375595 -0.50149830 +O 9.59550940 11.02946500 7.99085760 1.22762128 5.56987437 0.07046936 +O 10.12670040 8.96514680 8.11165760 2.00873162 -1.95271577 0.36007277 +O 11.40675960 9.76304960 13.34090180 9.18647994 9.80003226 -0.04582563 +O 11.96266780 10.52060120 10.63880180 0.04532387 1.59933819 -2.19794846 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=3.0 energy=-107.32644833 stress="-0.001643168172486168 0.0007136160365572601 -0.0011078214829484548 0.0007136160365572601 -0.0011387232944948488 -0.0005295567848046332 -0.0011078214829484548 -0.0005295567848046332 -0.001024307619206523" free_energy=-107.32644833 pbc="T T T" +C 8.34267560 9.55306820 8.00596460 -4.01281760 0.02132655 -0.09504600 +C 7.43145460 9.03950560 9.15402840 2.01397916 0.62311772 -1.81971133 +C 10.71908140 9.66112340 12.53592220 -2.47077945 7.41886463 0.11438384 +C 11.63017940 10.87171880 12.08895460 -2.44769185 -1.05398515 0.70824043 +H 7.85724320 10.41108040 7.54624940 -0.05181030 0.48544387 -0.06254238 +H 8.41212460 8.81738360 7.26694540 0.37717279 -1.43491560 -1.27291185 +H 7.92290940 8.26247040 9.62852700 1.01682127 -1.95164383 1.12111533 +H 7.31684000 9.79122200 9.84026420 -0.47875097 2.12423708 1.92693748 +H 6.50639820 8.72516000 8.80654380 -1.91228807 -0.61814038 -1.00051573 +H 10.43679260 9.80006140 13.56976980 0.13897564 0.00965848 0.98058601 +H 11.17063580 8.83109000 12.39124900 3.18151555 -5.99073010 -1.03446722 +H 12.37885000 10.89478920 12.80770460 2.31387523 0.08202994 1.17005091 +H 11.07051300 11.79785060 12.28638940 -0.42029892 0.33973300 -0.18209788 +H 9.12035100 10.46403460 11.74791540 -1.64441714 3.71939945 0.21311203 +H 11.49554800 10.80370480 10.25566520 -9.92789181 0.44782248 -9.06403181 +N 9.60761540 9.91939440 8.41085540 3.46217711 1.36382228 1.71612111 +O 9.77717640 11.01330200 8.99933960 -0.69739120 0.32958052 -0.03244851 +O 10.55558660 9.14977660 8.24169140 0.27002333 -0.92362487 -0.44910243 +O 9.55134960 9.66703200 11.75593960 0.71581134 -4.47045338 -0.99831326 +O 12.10374980 10.77587740 10.80843660 10.57378586 -0.52154267 8.06064123 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=3.0 energy=-107.40402141 stress="-0.0012378116022001063 0.001134612174712867 -5.7683465605591745e-06 0.001134612174712867 -0.0030064785601445227 -8.001711442773788e-05 -5.7683465605591745e-06 -8.001711442773788e-05 -0.0006383846554253752" free_energy=-107.40402141 pbc="T T T" +C 7.91903980 9.54540840 7.76880300 2.86127865 -4.29773823 3.45267381 +C 7.42849520 8.98826340 9.16888820 -2.59208041 4.34375618 -3.24212637 +C 10.66077860 11.01293860 11.62155480 -0.78338528 0.35372555 0.80561722 +C 11.94191140 11.03031700 12.35822200 -0.83796623 0.94140412 -1.19960189 +H 7.42301900 10.32800720 7.38726660 -1.77178649 3.10342809 -1.19169136 +H 7.99782980 8.71377980 7.12177360 -0.26605978 -1.04639445 -1.25273600 +H 7.95768340 8.23896560 9.55184000 2.43964287 -3.25747332 1.41432533 +H 7.39023940 9.84090460 9.82407280 0.16262013 0.43048796 0.78352375 +H 6.38757540 8.72379540 8.99972060 -0.37677654 -0.45988350 0.10400798 +H 10.53786400 11.77991700 10.91641420 0.20955824 1.83432941 -1.18287926 +H 9.82292820 11.09982420 12.29068460 -0.58261345 0.29629626 0.93043701 +H 12.02075240 11.94536300 12.85064000 0.17566442 1.99632174 1.24502560 +H 12.71450340 11.03544360 11.64914300 1.82797717 -0.15104528 -1.57048318 +H 10.88534540 9.71943240 10.21066120 1.75220459 -0.17397093 -2.80071982 +H 11.74804360 9.20827400 12.82834060 0.05066605 0.10419570 0.11586818 +N 9.43182400 9.89473440 7.99290540 -11.63834813 7.50787078 -1.10709443 +O 9.55754440 11.07709740 8.16967900 1.10191461 4.21276732 0.74382040 +O 10.21264040 9.11716120 8.01595480 10.07511239 -10.50669182 0.30869186 +O 10.43227580 9.81589320 11.00345180 -1.99308940 -2.63723144 1.59158617 +O 12.05597600 10.03608160 13.25350600 0.18546658 -2.59415414 2.05175500 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=3.0 energy=-107.63182086 stress="-0.001223922446840388 0.0004972201376913265 0.0001921348969917512 0.0004972201376913265 -0.0012842788324876299 -0.0006560099843893566 0.0001921348969917512 -0.0006560099843893566 -0.0007681628379931483" free_energy=-107.63182086 pbc="T T T" +C 8.07324400 9.43675480 7.90153280 0.29416968 0.49607922 2.79512758 +C 7.47328860 9.04473280 9.25967860 0.71606167 -1.27916280 -2.15856546 +C 10.40458700 10.93166460 12.10665400 -0.25021390 -1.67605588 1.55633623 +C 10.90215500 9.46061740 12.11380460 -0.72758906 1.82262512 -3.80956159 +H 7.51408780 10.20701380 7.47640040 -0.87623433 1.68226608 -0.83442494 +H 8.11852120 8.64929660 7.25798860 0.09983082 -2.55262125 -1.95568086 +H 8.02327300 8.22015240 9.67214820 0.49405456 -0.62694465 0.46425880 +H 7.47316260 9.83853340 9.91125880 0.03144958 2.11587169 1.70704423 +H 6.46881960 8.70178300 9.11027000 -0.91691214 -0.22518293 -0.17192446 +H 9.61912060 11.01912020 12.88541780 0.01567711 0.15588123 0.11878724 +H 9.94219540 11.15311440 11.18034480 -0.39962902 0.31896637 -1.34848522 +H 10.06379180 8.79482500 11.89214880 -0.14461894 -0.21183956 -0.03146061 +H 11.31089000 9.21634640 13.02243000 1.34105603 -0.76709846 2.61227802 +H 11.79328960 11.73512460 13.16707620 0.82415950 -0.19412032 2.11974611 +H 12.34110620 10.04723120 10.97744100 3.51842543 5.50073938 -0.22431413 +N 9.51480440 9.92594320 8.03016740 -11.97660659 8.04375509 6.76685296 +O 9.58205760 10.99518700 8.70073660 0.41220081 0.15853268 0.09322388 +O 10.32503040 9.36833720 7.55464960 11.77133253 -7.79804519 -6.67348989 +O 11.46209240 11.83151260 12.30054440 -0.18714010 0.85313059 -2.06459178 +O 11.86107200 9.31030480 11.01515860 -4.03947364 -5.81677638 1.03884388 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=3.0 energy=-108.36014491 stress="-0.0010679633929158382 0.0001255897616952669 -0.00041424595851898233 0.0001255897616952669 -0.0016490355967625915 -0.0001249263079997129 -0.00041424595851898233 -0.0001249263079997129 -0.00022878924535608852" free_energy=-108.36014491 pbc="T T T" +C 8.22837960 9.72166480 8.17859320 -5.52139917 0.23807899 -1.84358840 +C 7.45734060 9.13574760 9.29744200 -0.14643127 -0.21277549 1.40480964 +C 10.67623520 10.13655500 12.61584360 -0.07897317 -0.87670265 -3.89440429 +C 11.94079240 10.61637440 11.93743420 -0.32046444 -0.60657373 -0.83191258 +H 7.92861880 10.74642120 8.05224780 0.06022231 0.83019057 -0.11615746 +H 7.96241340 9.19118520 7.25469780 0.17445327 -0.10163516 -0.14644749 +H 7.66427860 8.10775580 9.43719040 0.48472503 -1.51382550 -0.03843241 +H 7.69575880 9.58350800 10.24893480 0.33285900 0.56488270 0.56433590 +H 6.39858780 9.18826980 9.21071580 -1.15962737 0.38576571 -0.60543476 +H 10.57486260 10.51405840 13.56587720 -0.31326998 1.12919633 2.64037698 +H 10.70519540 9.06358400 12.61287800 0.02523407 -0.94526191 0.38455735 +H 12.74706500 10.46121860 12.60202440 1.32255127 -0.36029931 1.00405751 +H 11.88944060 11.67358140 11.80016140 -0.17870230 1.46682244 -0.24059507 +H 9.50582220 11.33137320 11.61380300 -0.10208362 2.42985338 -0.46282115 +H 11.68746580 10.19105120 10.04785580 -1.85972768 0.55167241 -1.89302486 +N 9.54635280 9.63869880 8.37928360 4.43387005 -0.19840666 0.41306471 +O 10.17991820 10.59924760 8.74408440 0.84772232 4.35660723 1.33962356 +O 10.15396360 8.61387600 8.22111240 0.52301152 -4.30540519 -0.93704507 +O 9.52114200 10.41401900 11.77223900 0.03498000 -2.22521406 0.84016266 +O 12.31483280 9.98414360 10.70381040 1.44105015 -0.60697010 2.41887524 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=3.0 energy=-107.11741176 stress="-0.0007487402227858049 -0.00012674584522310862 -0.0002592975734426595 -0.00012674584522310862 -0.0031691169588186265 -0.00020809927923771637 -0.0002592975734426595 -0.00020809927923771637 -0.0007934919805315887" free_energy=-107.11741176 pbc="T T T" +C 7.97623640 9.53959640 7.83993620 4.46841833 -8.04526675 3.34629401 +C 7.35260400 9.02980080 9.10666660 1.40711594 0.71447289 0.15871276 +C 10.28136800 10.11636880 11.75464900 2.29848741 2.50563545 -0.39930018 +C 11.64382900 9.80360480 11.37500340 2.23253772 -0.37390676 -1.08694754 +H 7.59459220 10.30976820 7.48498360 -3.63411364 7.21806312 -3.29904628 +H 8.04497880 8.69251620 7.14298780 0.02208321 0.32026688 -0.26610002 +H 7.79557940 8.16257280 9.54227500 0.92313977 -0.87987844 0.04319163 +H 7.33706300 9.76573300 9.87095060 0.05491173 1.13517706 0.95235684 +H 6.37548320 8.76798040 8.95829560 -2.99279250 -0.66250793 -0.69034726 +H 9.72326920 9.30015780 11.78324080 -2.86721445 -4.09365325 0.07507570 +H 9.91891220 10.79743340 11.05216420 -1.08471771 1.21898733 -1.63721625 +H 11.72470400 9.31506840 10.42601440 -0.37096416 -0.52581541 -1.07616594 +H 12.11399020 9.12319400 12.04349360 0.30820320 -1.20242931 1.35081739 +H 10.53814340 10.30476800 13.67600080 0.26524022 -0.63751971 0.63528808 +H 12.34185880 11.50036360 11.97408400 -0.11297328 0.57221123 0.62376569 +N 9.46286500 9.89520000 8.19090680 -3.80541012 -13.02890289 -2.87680373 +O 9.70123700 10.95487380 8.38595200 3.31749095 13.33108269 2.54233547 +O 10.23133980 8.90435980 8.24209140 0.22929464 -0.10372060 0.08439476 +O 10.27390960 10.82839380 12.92155940 -0.66214896 2.11162806 2.07107921 +O 12.54423140 10.89627360 11.25585740 0.00341171 0.42607633 -0.55138434 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=3.0 energy=-107.45580035 stress="-0.001417222514997268 0.00017686799714909437 -0.0006818451947292328 0.00017686799714909437 -0.001744967691891563 -0.0007060050279819937 -0.0006818451947292328 -0.0007060050279819937 -0.0014010095084767825" free_energy=-107.45580035 pbc="T T T" +C 8.05155180 9.34435720 7.90530400 -1.26569201 5.43035203 5.13652569 +C 7.24817520 8.92136660 9.17801580 2.24345896 0.52384356 -2.14537201 +C 12.07070660 10.25525280 11.37016900 1.32638141 2.50053459 -2.08813699 +C 11.04356720 9.60333540 12.09628560 -0.91725434 0.98337008 0.99276220 +H 7.62466540 10.28279560 7.50830960 -0.11873845 -0.40835847 -0.21951539 +H 8.17507660 8.64207160 7.24839860 0.78884871 -4.24530529 -3.87169426 +H 7.69596760 8.09024900 9.62457980 0.82967333 -1.58843550 0.85789392 +H 7.14981900 9.69140540 9.86673240 0.04843992 1.79518573 1.38297370 +H 6.31250160 8.68056780 8.85703080 -2.99372638 -0.94130840 -0.92597488 +H 12.49424120 9.65476320 10.61171500 0.48543096 -1.26402474 -1.22639985 +H 12.90214860 10.53566740 11.97464600 0.76559644 0.54789218 0.92430268 +H 11.38546140 8.78348860 12.60692940 1.26768232 -2.48524056 1.38330330 +H 10.30944920 9.26285080 11.46321800 -2.20671512 -1.08835956 -2.10053376 +H 11.12359400 11.32581480 10.08412140 -7.38294582 -2.71708397 -9.60778079 +H 10.43382020 11.27455520 12.69276300 -0.21474052 3.45463303 -1.40923840 +N 9.40445220 9.79403780 8.40363860 -1.69150982 0.52645169 -0.72990691 +O 9.57874240 10.95027320 8.75503740 -0.48873423 1.88919719 0.38148723 +O 10.25374100 8.95908200 8.46086120 2.63036237 -2.99165247 0.12400068 +O 11.62071600 11.49851760 10.72586600 7.51718633 2.21832481 10.28755975 +O 10.47015480 10.43274000 13.04692280 -0.62300405 -2.14001594 2.85374408 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=3.0 energy=-107.73130578 stress="-0.0013915209228847587 0.0006598164498693951 0.0003625978262683185 0.0006598164498693951 -0.0029189898474893537 0.00030532925874036075 0.0003625978262683185 0.00030532925874036075 -0.000519045446802715" free_energy=-107.73130578 pbc="T T T" +C 7.87906080 9.42281760 7.80929860 2.00864685 -0.92829114 1.60484599 +C 7.41074540 9.02462040 9.11809820 -1.05702179 0.76646715 2.12666734 +C 11.02299300 10.49556620 11.01295800 2.69507247 1.45724417 1.05038618 +C 12.16175620 10.93606400 11.99230720 -4.04200786 0.19799230 0.08659951 +H 7.39796380 10.21428640 7.42332300 -1.85978482 2.98508227 -1.53642375 +H 7.90843120 8.61249460 7.18654960 -0.21333909 -2.27008018 -2.08058146 +H 7.90982160 8.23091280 9.58342060 1.41693905 -1.48236380 0.41158949 +H 7.41060780 9.80762920 9.87686680 0.15864635 0.57802583 -0.02227396 +H 6.41178900 8.68393560 9.11020320 -1.68115771 -0.36935878 -0.41255964 +H 11.46939480 10.42195000 10.06492680 0.76105439 -0.60031327 -1.91859776 +H 10.38205900 11.31249760 10.91584560 -1.70755232 1.46031687 0.09611531 +H 12.61921440 11.81153120 11.68148520 0.98280658 2.03570286 -0.94559068 +H 12.85594080 10.19885940 12.04860640 2.55958957 -2.69731344 0.22980094 +H 10.84685080 8.66188320 11.24275080 2.86106732 -4.50525685 -1.07975786 +H 11.03028360 10.55183940 13.44447820 -3.65388016 -4.08885358 1.24687368 +N 9.29968080 9.79585100 7.93904620 -1.89941227 2.75036086 -0.47446265 +O 9.58805580 10.97331200 7.96294460 -0.36454158 3.33943126 -0.04567946 +O 10.13156140 8.97832120 8.03837520 3.53225374 -5.37880438 0.46794324 +O 10.35424440 9.38094040 11.42556080 -3.99210388 2.62659494 1.74342159 +O 11.60786480 11.20660940 13.27124560 3.49472517 4.12341691 -0.54831606 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=3.0 energy=-131.81671296 stress="-0.002085235071231917 0.001173333785797806 -0.0011321010907613415 0.001173333785797806 -0.0022336544070984364 -5.9354760745738635e-05 -0.0011321010907613415 -5.9354760745738635e-05 -0.0013179499142520507" free_energy=-131.81671296 pbc="T T T" +C 7.44733940 9.34920900 10.84074200 -0.95060202 1.17620592 0.89426734 +C 6.19715660 8.76178060 11.49783380 5.17693521 0.79073382 2.90602784 +C 10.56187920 11.19750380 8.23417120 -0.31410017 -0.05111475 2.13314075 +C 11.79650720 10.84694080 7.46863000 -3.72690176 1.48441056 -3.25063956 +C 11.46327860 9.96348560 10.02067240 -1.35222884 2.05942768 2.27039206 +C 12.58874320 9.64264840 9.23655060 1.49111019 1.43740596 -2.21828801 +H 7.25055260 10.28457420 10.31093260 0.06266985 0.17252966 0.17874652 +H 7.89132600 8.69531600 10.18571040 1.06095215 -1.90862824 -1.88268473 +H 6.52802160 7.91310420 12.09114720 -0.17382870 -0.66802721 0.03646357 +H 5.86067820 9.46352420 12.19946420 -1.01307320 1.28880804 1.11526234 +H 5.51087980 8.52618680 10.84101220 -3.66991662 -1.33204919 -3.52161191 +H 9.65218880 11.29214880 7.65661660 -0.37698172 -0.27820668 -0.41108816 +H 10.69456600 12.15482360 8.78130960 0.10825963 -0.00642125 -0.02672752 +H 11.60276780 10.88519720 10.62028220 0.50727110 0.11886272 0.20039791 +H 11.18430240 9.21701660 10.71514900 0.05764602 -1.35068365 1.11359574 +H 11.54686920 9.99355680 6.85899240 -0.23424484 -1.17286108 -0.74304304 +H 11.98376380 11.65732620 6.74580280 0.14532817 0.21081434 -0.09418959 +H 13.46022060 9.57037240 9.78346220 2.21016981 0.00738242 1.43639897 +H 12.47414940 8.74279700 8.73815700 -0.47472739 -2.34766939 -1.35101714 +N 8.59749420 9.62138320 11.86204260 -10.80443964 11.11917698 -7.21821990 +O 8.67419760 10.80165860 12.13622780 0.73013862 3.11325339 1.03138615 +O 9.16920300 8.79009140 12.25747640 9.57964261 -13.69473591 6.42922751 +O 12.84399000 10.66045760 8.20643800 4.16523313 -0.94038051 3.60640888 +O 10.32984320 10.16221660 9.27820940 -2.20431159 0.77176634 -2.63420600 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=3.0 energy=-132.68990101 stress="-0.0014713191600704701 0.00011581899123415297 0.00033463850554272173 0.00011581899123415297 -0.0016663420345423131 0.0003277908148090236 0.00033463850554272173 0.0003277908148090236 -0.0009536098081602965" free_energy=-132.68990101 pbc="T T T" +C 7.48807840 9.37160960 10.97253440 1.76359980 -0.10379361 -0.58499003 +C 6.36474340 8.87590580 11.73281680 -0.00380742 -1.17162870 -0.09282157 +C 12.14816660 11.55384680 8.29275220 -0.72080290 -2.63863997 -0.66981207 +C 12.56393960 10.72302280 9.47324560 0.20617590 -0.01261989 -0.73112241 +C 10.47763860 9.96535600 7.84180080 -2.18326946 -0.16857652 0.96956284 +C 10.87584640 9.11181400 9.03008800 5.94382615 4.38999969 -4.58212766 +H 7.25831700 10.21017060 10.36725860 -0.27958191 1.09506128 -0.71601796 +H 7.94782240 8.60125820 10.35171840 0.09391557 -0.24852274 -0.13980270 +H 6.61118280 8.06634980 12.35751400 0.65495608 -1.38101066 0.98128859 +H 5.91697840 9.57216120 12.33255920 -1.11578713 2.36372998 1.74891877 +H 5.59503600 8.52162940 11.11777820 -1.30512925 -0.65123944 -1.42572193 +H 12.93655140 12.05049520 7.81661920 1.58470489 0.57863174 -0.97569437 +H 11.46243260 12.27269880 8.57540820 -1.93870657 1.83625179 0.84202395 +H 9.66841960 10.66197900 8.14755760 -0.29595757 -0.04042724 0.25925726 +H 10.09101960 9.37289940 7.04881120 -0.63782320 -0.94867317 -0.95948163 +H 13.38705380 10.08256960 9.14743620 0.39874199 -0.52346697 -0.05889717 +H 12.96250280 11.38309160 10.25112080 -0.27150315 -0.09701795 0.45531124 +H 10.16683540 8.64717080 9.44026920 -5.92728719 -3.81739381 3.43784541 +H 11.64568140 8.46166580 8.67085320 0.68581438 -1.38183503 -0.50766242 +N 8.60505980 9.82469560 11.91292220 -3.52110900 2.16968848 -3.06029206 +O 8.73765960 11.01919340 12.04841420 0.30087541 2.71019022 0.25373516 +O 9.20913520 8.99257500 12.45483560 3.43107037 -4.75590996 3.03016084 +O 11.48512040 9.94595340 9.94874700 0.25817597 1.20026109 2.73064670 +O 11.47950320 10.69080340 7.28613300 2.87890823 1.59694140 -0.20430677 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=3.0 energy=-131.24544518 stress="-0.001683331110307511 0.0011101354288342391 -4.558318293493352e-05 0.0011101354288342391 -0.002731045050336064 0.0003244163865906787 -4.558318293493352e-05 0.0003244163865906787 -0.0009990786279235164" free_energy=-131.24544518 pbc="T T T" +C 7.54871620 9.21804960 10.71603100 0.31124891 1.41464788 1.27284920 +C 6.49232380 8.78638460 11.62431900 -2.52531469 1.58040265 -0.02156902 +C 12.76793720 10.30629600 9.46871920 -7.42387443 4.24094373 -7.89659565 +C 11.61533260 11.26995540 9.96141680 3.13462497 0.71909980 -6.05883871 +C 11.24792820 9.64490520 7.70050980 2.12184931 -2.41484635 0.35768921 +C 10.25179360 10.54159000 8.16404880 -3.33926549 0.51553147 0.70497243 +H 7.26463140 10.07652940 10.16428320 -0.17020061 1.12462296 -0.68551330 +H 7.86415160 8.46927380 10.09978020 0.88502152 -2.29775207 -1.97765352 +H 6.74593260 7.97706540 12.19637160 0.94676313 -2.46291398 1.60953367 +H 6.15593780 9.56275080 12.33287060 0.21099848 0.17229153 -0.20012074 +H 5.57756620 8.48498100 11.08645720 0.12421656 0.07622261 -0.21647201 +H 13.27095840 9.98883860 10.16488920 5.48328880 -3.70219131 7.51572956 +H 13.35957180 10.83050960 8.71024360 0.43663807 0.44345058 0.06952253 +H 11.86521680 10.09457540 6.96195840 0.83774844 0.76872178 -1.17202698 +H 10.84493100 8.72081120 7.27423940 -0.12283643 -0.20340166 0.03960683 +H 11.08277340 10.85782200 10.66765440 -3.20327023 -2.32502935 3.92882744 +H 12.07100580 12.16023040 10.25443300 0.56439251 1.90207448 0.75718257 +H 9.60893160 10.94803200 7.36891900 -0.04595857 -0.23526788 -0.35999651 +H 9.55907300 10.04697200 8.88739800 -0.00807326 -0.32846420 -0.22404399 +N 8.81017980 9.59403180 11.52413340 -13.32003490 10.11505501 -2.85223678 +O 8.74998920 10.72928880 11.97755400 0.10369523 2.49093896 1.09958787 +O 9.60263380 8.86768560 11.64373300 13.38758597 -12.25227409 2.03882405 +O 10.76865200 11.64468380 8.77810220 1.91020794 1.67667383 2.30685016 +O 12.13102420 9.22368820 8.78552620 -0.29945124 -1.01853638 -0.03610829 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=3.0 energy=-133.19641831 stress="-0.000740366314550082 0.00019802231282190484 -0.00012570629691215627 0.00019802231282190484 -0.001281791310233055 -0.0002582790715004796 -0.00012570629691215627 -0.0002582790715004796 -0.0005542643541737543" free_energy=-133.19641831 pbc="T T T" +C 7.53729720 9.27864420 10.80168560 -0.83211275 -3.44863501 3.15679253 +C 6.32897540 8.72820900 11.60204840 1.31275318 -0.16207038 -1.89441308 +C 11.56254580 9.63564860 7.60865480 -1.27838565 0.72483456 1.44936161 +C 11.47024820 9.09097780 9.04071840 -1.09932871 4.19838525 -0.68051296 +C 11.59263720 11.82305040 8.45805720 -1.71796761 1.11757337 -0.73699659 +C 11.50473480 11.33631300 9.81444240 -0.72105721 -0.79154792 1.60308530 +H 7.35786200 10.09771160 10.26516540 -0.94405102 3.50926844 -2.19924066 +H 7.93900860 8.50427320 10.24027880 0.71129995 -1.64462454 -1.58084888 +H 6.56356840 7.86984020 12.18349880 0.50601825 -0.90870633 0.54236976 +H 5.95554780 9.47346280 12.20001420 -1.00477485 2.00972030 1.78785684 +H 5.56893120 8.47864260 10.90513860 -0.96895561 -0.43287450 -0.88978587 +H 11.02068620 9.00208400 6.93510360 -0.57083408 -0.37241904 -0.69728820 +H 12.57694720 9.68132620 7.31680340 1.66595043 0.12931805 -0.52071432 +H 12.56505220 11.95559860 8.15292140 3.09747156 0.43524528 -0.61574526 +H 11.09282980 12.78005840 8.30776400 -0.22966971 0.46779746 0.26599738 +H 10.42798920 8.98257520 9.30766760 -0.87029433 -0.17751531 0.19447472 +H 11.94554440 8.21010600 9.14744320 1.90936511 -3.23670046 0.48976823 +H 12.04343720 11.95196720 10.50856280 0.48650591 0.64273576 0.57538084 +H 10.46016780 11.30187960 10.16173400 -0.33000893 0.06409922 0.00739689 +N 8.56938060 9.57441080 11.75293460 2.77268994 -0.38380058 2.21207612 +O 8.76201560 10.73519360 12.07772180 -0.52560933 2.22218569 -0.16803216 +O 9.28119960 8.68293680 12.28508720 -1.03175971 -0.74746126 -0.98919699 +O 12.07154020 10.04804000 9.94621840 0.48916545 -1.16444236 -0.07562151 +O 10.97849460 10.97235580 7.54983840 -0.82641028 -2.05036568 -1.23616374 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=3.0 energy=-132.09622076 stress="-0.0007078123817795758 0.0009856173092898499 -0.0005728211784427008 0.0009856173092898499 -0.0030402527329151754 -0.0002891956879065202 -0.0005728211784427008 -0.0002891956879065202 -0.0010581338336802673" free_energy=-132.09622076 pbc="T T T" +C 7.40590040 9.46327020 10.72288560 0.31713108 1.05771387 0.67520052 +C 6.32913420 8.89962460 11.61872060 3.48565408 -5.84258065 -6.62612882 +C 11.95434940 11.55802600 8.39161300 -2.90523288 1.44723359 -0.25242859 +C 10.65933280 11.32878000 9.21254920 1.65480061 -0.65744446 -5.65237044 +C 12.47457580 9.26789400 8.47574280 -2.66276652 2.41506072 -0.37760777 +C 11.11621880 9.07048480 9.22449080 2.11594239 -1.06507614 -0.03242643 +H 7.08814160 10.31463620 10.16371620 -0.54216802 0.83195545 -0.59209878 +H 7.90366040 8.80654480 10.04878180 0.23020990 -1.06652801 -0.50555252 +H 6.77022200 8.07033600 12.11304860 0.34250641 -0.95534946 1.03733885 +H 5.95186000 9.52532840 12.19291360 -3.63608772 5.88556193 5.38255288 +H 5.60115200 8.44646560 10.92686560 -0.32842448 0.19503155 0.22725097 +H 12.33756220 12.52932520 8.62773120 0.48250374 1.06823588 0.18566077 +H 11.73179660 11.53992780 7.31237860 -0.37272509 0.04441185 -0.37175922 +H 12.26816920 9.16567900 7.40141120 0.13512041 -0.10890745 -0.36709176 +H 13.23661260 8.60459920 8.77222620 1.18287793 -0.75336196 0.66008599 +H 10.81376180 11.43498780 10.16234620 1.14878631 0.84040049 6.12945741 +H 9.91831280 11.94689540 8.86920520 -2.04235506 2.11813131 -0.75433405 +H 10.75958000 8.06402060 8.98170100 -0.58324326 0.01931426 -0.23467789 +H 11.36381420 9.04019800 10.28665540 -0.09148005 0.18795131 0.67449239 +N 8.55179460 10.03663820 11.58001380 -3.06897317 -7.62802005 -3.03978260 +O 8.58050600 11.14577900 11.78316580 0.09031688 11.14909028 1.70487543 +O 9.29936880 9.22705520 12.02836260 3.13122302 -3.63559391 1.70454221 +O 10.18757620 10.06527100 8.93075940 -1.46142488 -2.11564041 -0.59813920 +O 12.87829740 10.66182380 8.70556380 3.37780836 -3.43159002 1.02294066 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=3.0 energy=-131.44257572 stress="-0.001789509279300551 0.00047938170488126005 5.505853028610116e-05 0.00047938170488126005 -0.002890916950022193 0.0008563249657924356 5.505853028610116e-05 0.0008563249657924356 -0.0008707777980828217" free_energy=-131.44257572 pbc="T T T" +C 7.69071460 9.19646140 10.71554380 0.44696526 -0.17706994 2.70397982 +C 6.52102560 8.77937320 11.48690800 -0.76162838 0.84330061 0.35322181 +C 10.47056560 11.43230840 8.33520420 6.31387108 2.38826943 -0.93819680 +C 11.29212340 11.65954340 9.64039920 2.41073448 -2.63253536 -5.46108755 +C 11.43351060 9.30070540 7.99919960 7.86426889 4.94210083 -2.56217672 +C 12.27102780 9.52382380 9.18368800 0.88689168 1.20426398 2.46112787 +H 7.51660000 10.05517120 10.20805120 -0.38596436 2.93930021 -1.67698525 +H 8.03235360 8.46406300 10.09839520 1.10829933 -2.38334065 -1.97997687 +H 6.67548320 7.92713500 12.05182460 0.66236580 -2.14842921 1.29077810 +H 6.14912280 9.51162120 12.17692840 -0.05650190 0.95535928 0.50561174 +H 5.69672540 8.55227320 10.87523240 -1.29045675 -0.32874479 -1.31140425 +H 10.38218960 12.38328300 7.84512380 -0.33148302 0.72363735 -0.57796806 +H 9.60152660 11.04874340 8.54018560 -5.30116357 -2.46065388 1.18425086 +H 10.63120080 8.87311940 8.20209660 -7.60338328 -4.13413097 1.75775663 +H 12.04663140 8.79656000 7.26209780 0.00493146 -0.73356896 -0.42925553 +H 12.24276760 12.15569380 9.40157600 0.11073944 0.59049651 -0.24634772 +H 10.78186200 12.14743300 10.30752100 -3.06640360 3.04422426 4.01928978 +H 12.47369560 8.61028160 9.73652000 -0.17017867 -0.45082074 0.36236382 +H 13.28841620 9.97808920 9.02467120 -0.64475303 -0.15546016 -0.58475575 +N 8.83870880 9.47104260 11.70767560 -7.21537991 7.37060329 -5.51815198 +O 8.95843520 10.63645740 11.99598220 0.43519459 3.47587601 1.00635812 +O 9.42669320 8.61015260 12.08642960 7.10578949 -10.50660144 4.60970235 +O 11.59389120 10.42282660 10.16026440 0.62910779 -2.86908404 0.63930545 +O 11.22530720 10.59512480 7.39626200 -1.15186280 0.50300836 0.39256011 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=3.0 energy=-132.17942687 stress="-0.0015271498711410983 0.0006253405130201736 -0.0009465930287028691 0.0006253405130201736 -0.001567366635737143 -0.00041711041175117867 -0.0009465930287028691 -0.00041711041175117867 -0.0012797997570181496" free_energy=-132.17942687 pbc="T T T" +C 7.69393800 8.93606160 10.83326500 -0.33848989 -1.45194992 0.25455019 +C 6.33143680 8.55813940 11.43809500 6.09328115 2.13092029 6.04631858 +C 10.86564660 11.15769420 9.86496560 0.50297078 -2.36444862 -1.43449593 +C 11.73509860 11.98980480 8.99478300 2.06177948 -2.64003662 1.36536998 +C 11.10987000 9.23977900 8.41238280 5.19924924 7.05742220 3.44618688 +C 12.08930820 10.12567860 7.59086560 -3.81382654 0.44620871 0.79860728 +H 7.61531400 9.75640280 10.19532200 -0.21535237 1.60353626 -1.32099917 +H 8.15595600 8.11097080 10.29248140 0.04212858 -0.23118262 -0.09868446 +H 6.51111600 7.74337240 12.15120120 -0.25671230 -0.29493983 -0.10372969 +H 6.01217180 9.40476460 12.05672020 -0.38255492 0.13023226 -0.14441608 +H 5.71017880 8.32550680 10.76602900 -5.04537032 -1.84802445 -5.36568368 +H 10.10737780 11.70078220 10.31432640 -2.00470455 1.24532764 0.77393167 +H 11.39099700 10.66819880 10.67192760 0.79550970 -0.25523779 0.50727358 +H 11.69430440 8.79488240 9.15079020 1.41527478 -1.65269402 1.47926750 +H 10.62464160 8.63977280 7.89268080 -4.51988570 -5.66967324 -4.91390728 +H 11.18462400 12.49844000 8.30054920 -1.64068434 1.55362422 -2.30782622 +H 12.29274840 12.67218060 9.61105680 0.63090314 0.54497727 0.26344062 +H 12.81723160 9.56352800 7.20380460 3.11562591 -2.47709555 -1.82771213 +H 11.51884960 10.59501060 6.79977600 -0.54123500 0.23419389 -0.89341538 +N 8.70284200 9.35090180 11.85089320 -2.82003358 0.29452667 -1.46772096 +O 8.60167720 10.44480820 12.33040840 -0.85911569 3.83694607 1.02000418 +O 9.52251500 8.57870520 12.18906460 3.83603689 -4.16578882 1.10054573 +O 12.70156040 11.09568500 8.33157720 0.62777908 2.14026408 1.79020141 +O 10.22567720 10.07528180 9.08074460 -1.88257354 1.83289190 1.03289341 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=3.0 energy=-132.10453294 stress="-0.0008361382463133744 0.0006385116763775961 -0.0001920646051159755 0.0006385116763775961 -0.001957485572616839 -0.0004993746255019626 -0.0001920646051159755 -0.0004993746255019626 -0.001389152806941271" free_energy=-132.10453294 pbc="T T T" +C 7.36838760 9.23630240 10.93347780 -1.34513031 1.42094286 3.56480429 +C 6.23548380 8.66105900 11.82102480 1.11858990 4.75595041 -1.83698715 +C 11.19972860 9.64417600 9.71370840 -1.18053221 -4.22247107 -5.28756841 +C 10.27711380 10.11039200 8.56006240 2.79363571 0.35010316 1.65100198 +C 12.92532980 10.83406600 8.65216640 0.98566817 -1.10039373 1.82408149 +C 12.04399400 11.27444240 7.54819260 -1.23658779 5.87948651 7.11071663 +H 7.06508900 10.08984100 10.41662440 -0.73086040 1.46484751 -1.18393033 +H 7.77631360 8.53712040 10.32495940 1.47279862 -2.37000499 -1.97012436 +H 6.56393180 7.92110920 12.37173120 1.81038204 -3.97912107 3.01537814 +H 5.80241320 9.43436700 12.43813860 -0.11019754 0.48490365 0.42571766 +H 5.50059060 8.33555960 11.20096680 -2.46225782 -1.17790917 -2.05424063 +H 10.93364540 8.60255840 9.97843640 -0.18444621 0.18872683 0.27891602 +H 11.15755040 10.23555180 10.48296120 -0.38883186 3.71831076 4.77587782 +H 12.98058160 11.52180520 9.53437340 -0.34892108 0.12105071 -0.56615747 +H 13.97438160 10.69371580 8.34745220 -0.05200774 -0.19775954 -0.21692648 +H 10.26326540 9.42546120 7.78184980 0.13047306 -1.96823484 -1.78530227 +H 9.33817400 10.23240200 8.90185720 -3.69520263 0.49931870 1.29624388 +H 12.31063620 12.31723300 7.30952480 -0.08539465 -0.10840935 -0.33877618 +H 12.10481280 10.69672180 6.81250100 0.26629109 -5.06433374 -6.66239758 +N 8.49481500 9.75830400 11.84172280 -2.49600536 -0.44816719 -2.50366023 +O 8.74691620 10.93196600 11.85014140 0.40115626 3.06335072 -0.08858541 +O 9.05330500 8.91495900 12.45644040 2.32306546 -3.22350826 2.64400545 +O 10.68311340 11.35515260 8.09136120 0.79430378 1.23375585 -1.12727470 +O 12.48089020 9.53442800 9.19926120 2.22001148 0.67956529 -0.96481215 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=3.0 energy=-131.75934777 stress="-0.0015503168363296593 0.0009907453331876755 -0.0002689307123860386 0.0009907453331876755 -0.002787798375044171 -0.00015839882863431183 -0.0002689307123860386 -0.00015839882863431183 -0.0015753869499978664" free_energy=-131.75934777 pbc="T T T" +C 7.50689940 9.30573660 11.01117480 -2.95955229 -0.32952521 1.05356598 +C 6.19107980 8.79363860 11.71956960 3.90647223 -3.24669794 -6.19182128 +C 11.40833280 9.73521940 7.50544840 -1.55074173 1.48262566 -0.26887560 +C 12.03319280 11.05205800 7.52537260 0.65798243 3.01264694 -0.68144475 +C 11.02710880 9.78443160 9.76284540 7.95197356 -0.03488336 0.07861301 +C 11.78902580 11.10644340 9.85551140 -2.24347782 -0.77617234 -2.91217203 +H 7.27077840 10.14996560 10.42635600 -0.07289921 1.45833725 -0.59974567 +H 7.89339580 8.58448820 10.37501720 0.87895648 -1.86529523 -1.21040239 +H 6.45604640 7.94877800 12.23069600 0.61569759 -2.39424259 1.79765700 +H 5.80552620 9.45228780 12.27315040 -3.16983468 5.44478255 4.48349940 +H 5.50909560 8.45726340 10.94608480 -0.38996264 0.12111820 -0.36332543 +H 11.76832340 9.23026660 6.68817320 1.21709655 -1.91932438 -2.04495487 +H 10.36217480 9.91334700 7.27592220 -1.10230200 -0.09517795 0.05028985 +H 10.08531240 9.91651020 9.67600740 -6.93726540 0.95640158 -0.74436022 +H 11.30644060 9.20152760 10.59704560 -0.05078212 -0.85629605 1.49561008 +H 13.10729960 11.00671640 7.59066020 1.18469399 -0.47350003 -0.00109070 +H 11.84694420 11.73805460 6.64219320 -0.17320877 -1.01309307 0.33699886 +H 11.40554140 11.67260980 10.60788900 -1.36279310 2.01522816 2.36083247 +H 12.79614860 11.00065860 10.01754560 2.94318435 -0.78783518 0.45101001 +N 8.52961640 9.62937440 12.00166420 -4.19199120 2.75154758 -4.71461617 +O 8.77918600 10.78422920 12.09305620 1.39038831 5.51842034 0.64747920 +O 9.00237120 8.78047140 12.59652880 3.98497074 -7.46012014 5.10450986 +O 11.61109440 11.85373240 8.61956540 -0.54550663 0.02148963 0.98366342 +O 11.58475540 9.04917520 8.67252340 0.01890139 -1.53043444 0.88907998 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=3.0 energy=-132.83128438 stress="-0.0012727559455846982 0.0007204209979194823 -0.0002641170545783563 0.0007204209979194823 -0.0017546038891744138 -0.00016438870507827597 -0.0002641170545783563 -0.00016438870507827597 -0.0013598911703705222" free_energy=-132.83128438 pbc="T T T" +C 7.46810420 9.14605180 11.01060900 -1.87167040 1.35575219 2.13012730 +C 6.16975820 8.67474880 11.71865000 4.90384851 -0.66219588 1.05133659 +C 12.55279500 10.31637780 7.61286220 1.73724029 -0.50231703 2.74883170 +C 12.62763120 11.43818920 8.58865860 -0.00887149 1.24975120 -1.21667161 +C 10.54386220 9.62808280 8.59004820 2.32191845 2.00535235 0.94651079 +C 10.63290700 10.86104400 9.53655700 0.43935335 -2.79604343 0.17884702 +H 7.29667120 10.07510880 10.50201000 -0.03131077 0.81913711 -0.27960986 +H 7.79474100 8.45341140 10.36278520 1.26665351 -2.73824683 -2.56531428 +H 6.39500620 7.76647560 12.26563720 -0.07083676 -0.58284480 0.13290594 +H 5.91460060 9.38245720 12.40761340 -0.98145228 2.18112430 2.04970621 +H 5.43310020 8.53050560 11.06785520 -3.19153034 -0.68935578 -2.99262498 +H 13.54365240 9.94148080 7.42474500 0.84780160 -0.19739429 -0.35509004 +H 12.12058480 10.61460660 6.75000680 -1.65230829 1.18696974 -3.36234495 +H 9.98772020 9.89859740 7.75670240 -1.34293262 0.67967514 -2.18956800 +H 10.08220380 8.81395240 9.03883600 -0.74011377 -1.85337400 1.16173450 +H 13.16303800 11.20403860 9.45360260 1.30150594 -0.96199243 1.80339229 +H 13.10623600 12.31806620 8.17818400 0.39093805 0.44093726 -0.51788482 +H 9.65428560 11.15497100 9.78394900 -1.61494000 0.99304049 0.21700079 +H 11.07189180 10.48962080 10.47996540 0.35155360 0.08955516 0.21973984 +N 8.60951640 9.36944180 11.97767540 -4.73213117 1.72039140 -1.98867568 +O 8.53803320 10.38062980 12.61150600 -0.19463083 3.47295349 2.23567400 +O 9.44907080 8.57001520 12.04654500 4.88495758 -4.87809614 0.22903166 +O 11.36294580 11.88185120 8.97613240 -0.97658840 1.43144917 -0.26003792 +O 11.86795900 9.25324580 8.18290820 -1.03645375 -1.76422839 0.62298350 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=3.0 energy=-133.9119405 stress="-0.0016289573671951563 -0.0005812801584478096 0.00041220456685370704 -0.0005812801584478096 -0.001918711520372224 0.0006354217423867181 0.00041220456685370704 0.0006354217423867181 -0.000528265023351413" free_energy=-133.9119405 pbc="T T T" +C 7.33857000 9.92879820 10.77188720 2.18895454 0.61111784 0.78533725 +C 6.61432740 8.70225780 11.07361860 -3.05601892 4.19386626 1.02944893 +C 11.68297880 10.38029940 8.41346940 0.42729568 -1.33831797 -1.10455316 +C 12.03914400 9.04062620 7.67602740 -0.29593988 1.90425641 0.44482627 +C 11.70898440 10.29734320 9.92020760 6.83652029 5.87412595 -3.46331830 +C 12.11056520 9.16614900 6.16221780 -6.61366935 -4.75660192 3.18594683 +H 6.86419560 10.85445260 10.71113920 -1.81085922 1.55573327 -0.06406922 +H 7.92327680 9.93137580 9.89388420 0.79400735 -0.46325866 -1.70552522 +H 7.18457400 7.90956660 11.13439520 2.96297980 -4.28106006 0.39320415 +H 6.02350080 8.88633900 11.97639200 0.03822725 -0.42124070 0.33122137 +H 5.90691940 8.64259940 10.30399780 -1.35360562 -0.64660521 -1.49268440 +H 12.35303200 11.14594680 8.01837600 0.33005224 0.33486503 0.31483472 +H 10.70949480 10.67332740 8.07826880 -1.14505642 0.38609442 -0.25503318 +H 11.35864160 8.29342840 8.02144080 -0.91662471 -0.91005271 -0.02052896 +H 12.97596240 8.72797020 8.05540080 1.55596284 -0.47673786 0.48949829 +H 11.07370460 9.70264680 10.26407320 -5.83246583 -5.18045402 3.21695239 +H 12.72827000 9.96750820 10.19305560 -0.06240733 -0.33877977 0.21251960 +H 11.09242600 9.40646400 5.79483920 0.22531322 0.18550693 -0.11611930 +H 12.72487200 9.80580260 5.86171840 5.45673955 5.64927233 -2.58134909 +H 12.31513880 8.20765800 5.76702520 0.52131737 -1.30761328 -0.77716576 +H 10.87728980 11.65906700 11.00600000 -2.07002797 0.25538626 1.75665598 +N 8.42948340 10.28379500 11.76362100 -0.39387345 -2.25395961 1.10911438 +O 8.97211900 11.35588760 11.74266300 0.69950024 3.09604549 -1.00809180 +O 8.75148620 9.42813220 12.58375460 -0.08316256 -1.41444868 0.61889515 +O 11.59993180 11.64373340 10.42408580 1.59684091 -0.25713973 -1.30001691 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=3.0 energy=-134.31754384 stress="-0.0012503516865698108 3.776622952454956e-05 0.00022075683505067912 3.776622952454956e-05 -0.002049818607614025 0.0012863516813588997 0.00022075683505067912 0.0012863516813588997 -0.0015310108686863698" free_energy=-134.31754384 pbc="T T T" +C 7.53728460 10.02258820 10.67356640 1.35024606 2.23146902 -1.21392063 +C 6.75670080 8.85510480 11.04040520 -1.33100475 2.55674656 0.84375438 +C 11.55070340 9.75322360 8.59075240 -0.41480595 -1.53477764 3.36923360 +C 11.45487520 10.52419660 7.37062900 -0.96076156 1.12467833 -0.38945792 +C 12.18095380 10.39732780 9.88225680 -1.07610970 0.76989587 -4.78466786 +C 10.83342780 9.76485500 6.21628260 3.40210182 2.31647172 -1.06670390 +H 6.98859980 10.96769540 10.56465080 -0.32328666 -0.06701326 0.03263586 +H 8.10672800 9.94543800 9.73451660 -0.08845812 -0.25085623 -0.12549327 +H 7.31497720 8.03400800 11.09314380 2.46084626 -3.69746661 0.27823960 +H 6.27542380 9.01160160 11.98156020 -0.50720235 0.04370883 0.95256023 +H 6.01591920 8.72211740 10.32058320 -1.59148739 -0.36007114 -1.49539270 +H 10.58051240 9.37544780 8.94883040 -0.50179213 0.10302312 -0.15485931 +H 12.08778220 8.82540200 8.47454640 0.71698019 -0.81368118 -0.51701126 +H 12.43051700 10.89044860 7.15421660 1.24758678 0.40249113 -0.75018002 +H 10.88079780 11.43229320 7.59313080 -0.28873344 0.26927819 -0.10086629 +H 13.11154220 10.74269140 9.59064660 2.74108396 0.97914623 -0.80019962 +H 11.62929940 11.24507160 10.09884140 -1.49144724 2.16040991 0.55837842 +H 11.46648120 8.94170960 5.98529020 0.57835743 -1.20178652 -0.30818761 +H 9.90065980 9.44827700 6.41194320 -3.62153979 -1.20346679 0.76402646 +H 10.84400140 10.40367500 5.31546700 -0.24784741 -0.08492452 0.02931818 +H 12.73983100 8.88008900 10.87643760 0.62033819 -0.87368670 -0.17636671 +N 8.64176780 10.42716880 11.65446080 -2.39088769 1.19671606 -4.37272601 +O 9.29087380 11.40337540 11.41737760 1.70218645 3.32379870 -1.51898535 +O 8.77524880 9.76528980 12.58713300 0.75573158 -4.96002907 6.60288079 +O 12.21949320 9.67225700 10.96169700 -0.74009454 -2.43007402 4.34399093 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=3.0 energy=-134.01632789 stress="-0.0015460930822739916 -0.00026187426813811614 -8.883440074723627e-05 -0.00026187426813811614 -0.002935390348943981 0.00010233034103202413 -8.883440074723627e-05 0.00010233034103202413 -0.0006374928748429783" free_energy=-134.01632789 pbc="T T T" +C 7.49397820 10.06598640 10.71613200 0.46273967 2.50412774 -0.82694778 +C 6.66417260 8.92788300 11.09958860 5.99183327 1.50673646 6.43853298 +C 11.85364680 10.07133140 8.47038240 0.67841922 -1.57102181 1.63145292 +C 12.14606700 9.61409960 9.95053880 -1.81380466 1.51932964 -1.19883881 +C 10.41691660 10.25285800 8.13257320 1.61075224 0.54845801 -2.08271629 +C 13.56596520 9.43095720 10.30968900 -2.41372185 -0.26324758 1.02154983 +H 7.01486600 11.05207920 10.78378600 -0.32082013 -0.01951197 0.08290464 +H 7.86199520 10.04716440 9.69588900 0.07960294 -0.28104735 -0.67883189 +H 7.24333380 8.07772060 11.03633740 1.25519813 -2.38009614 -0.31028539 +H 6.43709420 9.01658940 12.18664740 -0.32204127 -0.05049971 -0.43672232 +H 5.89859560 8.86434960 10.57741380 -7.35705050 -0.56137388 -4.86884600 +H 12.38485040 10.95179400 8.30428960 1.01377613 2.02725140 -0.40430508 +H 12.32795460 9.33597320 7.83127240 0.08070993 -0.58249863 -0.60736606 +H 11.56465380 8.73567660 10.10747120 -0.50432616 -1.27642453 0.30047012 +H 11.65460180 10.35920200 10.58856660 0.09182773 0.21262845 0.29622316 +H 9.91762960 9.36821960 8.30047340 -1.54813969 -2.46685360 0.55803840 +H 9.99368600 11.00172140 8.72697760 -0.86634651 1.57074030 0.92704549 +H 13.98444820 8.71540300 9.73813980 1.69028524 -2.77825007 -2.20269516 +H 14.09752160 10.27714200 10.18812960 2.01578561 3.29287686 -0.43831050 +H 13.66050520 9.12675960 11.31109020 0.15105276 -0.48292087 1.74189411 +H 10.63325080 10.03988560 6.19264720 1.76953670 -2.59673089 -2.13048439 +N 8.78679160 10.31720120 11.46941940 -3.42257634 -3.38235883 -0.62183634 +O 9.29832040 11.35791420 11.42017680 2.33131187 6.81034945 -1.02460325 +O 9.24702580 9.40138560 12.07576440 1.28500134 -4.15087897 2.24456435 +O 10.22446040 10.63665420 6.74577060 -1.93900566 2.85121653 2.59011327 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=3.0 energy=-133.22761523 stress="-0.0023423225699836653 0.0009699856431708582 0.000623953637209384 0.0009699856431708582 -0.00155198296350025 0.00013690248450291207 0.000623953637209384 0.00013690248450291207 -0.0014595643761374753" free_energy=-133.22761523 pbc="T T T" +C 7.43592940 10.20057200 10.68351120 4.16414476 -6.77677847 -0.16511949 +C 6.72816360 8.90842360 11.10235360 0.01909669 3.29499656 0.27673885 +C 11.69763620 9.78126460 8.35728620 -4.27583809 3.27420870 5.53982299 +C 11.47598780 11.33772640 8.28709660 5.65258673 -3.48108638 -2.67559163 +C 11.84718100 9.29832020 9.83288440 1.28255753 0.30725292 -1.92541532 +C 11.46129420 11.73664560 6.87213940 -0.24818012 0.93816055 -2.52813180 +H 6.90039600 11.00339900 10.67388820 -3.31804938 5.12586018 0.05848613 +H 7.93670100 10.02827000 9.70153940 -0.31851166 0.35652922 0.30044962 +H 7.31497600 8.08089860 11.09362220 2.21791362 -2.50356005 -0.13424931 +H 6.32445800 9.00594960 12.07451920 -0.59864735 0.16871303 1.39523728 +H 5.94426620 8.75065280 10.44985060 -2.04344483 -0.41303636 -1.64052559 +H 10.82848840 9.33855380 8.00186140 -1.98242294 -1.12335730 -0.98676724 +H 12.43881340 9.47631880 7.82917080 5.24181205 -1.78112215 -3.66261147 +H 12.36153280 11.78374700 8.71290420 0.48720657 0.47856294 0.69492600 +H 10.69035100 11.63433240 8.76886340 -4.89811084 1.64639557 3.08276131 +H 12.75736440 9.75037920 10.22248480 0.67866493 0.11733587 0.33346364 +H 11.08051800 9.69713320 10.42819200 -1.50108659 0.37053180 0.96585847 +H 12.35186280 11.50578740 6.25075720 0.11091862 -0.20686760 0.60147198 +H 10.64703900 11.30446820 6.27894460 -0.37631172 -0.34070857 0.11166461 +H 11.32564080 12.81053660 6.70343560 -0.02303547 0.39622838 0.26645367 +H 12.49828460 7.56938080 9.51515100 8.13370855 -4.18202412 -5.68207941 +N 8.66054380 10.43923820 11.61094820 -3.48883140 5.25872887 -6.39244359 +O 9.22928420 11.49041780 11.34958100 1.21960720 1.94896727 -0.54006637 +O 8.93780740 9.71316020 12.43457540 2.17028660 -6.46808154 6.81816278 +O 11.86544280 7.89677820 9.96038160 -8.30603348 3.59415068 5.88750387 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=3.0 energy=-134.00578699 stress="-0.00014211604828330798 1.0351611541877769e-05 9.775504645785929e-05 1.0351611541877769e-05 -0.001542908558212311 0.0001849426811958134 9.775504645785929e-05 0.0001849426811958134 -0.002301452781253816" free_energy=-134.00578699 pbc="T T T" +C 7.31489040 10.37249720 11.05130760 1.83747800 -0.89399047 0.95579433 +C 6.61371660 9.13673240 11.26874800 -0.01932018 -1.23106994 1.04412150 +C 11.77316540 9.57979480 8.51786800 -2.72346752 -0.32827582 -1.50832994 +C 13.04059860 10.33831980 8.53449760 1.26344510 -3.85917103 0.37144624 +C 10.49813680 10.52529220 8.30625580 0.11347429 -6.12467325 7.57373975 +C 14.24976060 9.31408480 8.67492440 -1.09228812 3.92539643 3.20222541 +H 6.89832780 11.18220020 11.50844200 -1.22963801 2.45208709 1.48148371 +H 7.43713160 10.57978120 10.05475580 0.38115658 0.60475489 -2.95164097 +H 7.04292480 8.30094280 10.79903720 1.00755341 -1.25340574 -0.90230046 +H 6.51276140 8.86153780 12.29561160 0.06039143 -0.07432164 1.23766200 +H 5.63994280 9.15756120 10.91357540 -2.26070473 0.42110951 -0.96429128 +H 11.71769220 8.83991640 7.68141820 0.24700263 0.26786733 0.16389365 +H 11.59777260 8.96221240 9.41378160 0.14211989 0.29056201 0.23197076 +H 13.00331080 10.96183460 9.35194200 0.30313872 1.81018952 2.17369815 +H 13.15978660 10.90397900 7.68026580 0.31387333 1.43474375 -2.20331994 +H 10.51537440 11.17495640 9.16831100 -0.08411839 0.92991452 0.35689604 +H 10.53996860 10.99396280 7.47889700 -0.16212260 3.29234754 -6.23916437 +H 14.16356560 8.79415080 9.62675240 -0.21606050 -0.42086624 0.22555077 +H 14.31366080 8.67294800 7.90925400 0.20981459 -2.54360154 -3.10732491 +H 15.15018160 9.90541380 8.78336560 0.70926560 0.15053133 -0.23819300 +H 9.27690720 9.17575080 9.08886120 0.78550221 -5.59624976 7.30926925 +N 8.75055860 10.31716360 11.56177460 -2.04219998 1.68547528 0.07324453 +O 9.18152240 11.31074140 12.12361980 0.44562561 1.33847981 0.68906005 +O 9.37609180 9.32147940 11.35054280 1.81781403 -3.04100401 -0.63748307 +O 9.25746680 9.70931020 8.42336640 0.19226462 6.76317047 -8.33800823 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=3.0 energy=-133.70940594 stress="-0.0007456223767661158 0.0007182710352029623 0.0002622642126622648 0.0007182710352029623 -0.0018978090745586794 0.0003855686145835439 0.0002622642126622648 0.0003855686145835439 -0.002140963621281173" free_energy=-133.70940594 pbc="T T T" +C 7.52406080 10.24429040 10.90508500 -0.51659020 -2.50364018 1.21795088 +C 6.80969480 8.92370820 11.26508780 -0.16345310 2.87201375 -1.18991549 +C 11.50322020 9.65734640 8.63361720 -0.56595461 1.20538933 -1.59649819 +C 10.68751240 10.78336240 7.90140680 -0.71608343 -3.89138615 0.79127027 +C 12.65050520 10.20400160 9.41320940 2.24786633 -2.55674622 -2.37543752 +C 9.48577240 10.23755800 7.15705460 1.43210464 1.67376273 -1.38163967 +H 7.01283460 11.10545780 11.22933480 -0.61323692 1.25847526 0.82781302 +H 7.59732680 10.33536780 9.87690360 0.54121485 0.24515340 -2.40830979 +H 7.31501140 8.09215540 10.91623740 1.13953090 -1.90098398 -0.86054554 +H 6.70474500 8.88377060 12.28655000 -0.20843167 -0.37771942 2.77000073 +H 5.81484120 8.96991480 10.86339740 -0.75524722 -0.10151359 -0.50970946 +H 10.86170760 9.10231740 9.26265940 -1.08019159 -0.71398101 1.11729961 +H 11.79968480 8.94358840 7.86487380 0.55186600 -0.25951118 -0.28283242 +H 11.30002680 11.30676360 7.27765280 1.93734645 1.60473602 -1.99333827 +H 10.34195920 11.40703680 8.63158420 -0.94973796 2.16212508 2.22158244 +H 13.30083200 10.77453720 8.71528620 -0.06029308 0.17700826 0.25191383 +H 12.34074980 10.81228980 10.18341860 -0.64549285 1.38429121 2.15052939 +H 9.77217180 9.57784000 6.36908140 0.43804990 -0.72667921 -0.95234609 +H 8.82637400 9.70900440 7.72993140 -1.84582130 -1.58166653 2.09940749 +H 8.90207000 11.02872740 6.69136880 -0.14252042 0.45403833 -0.20811398 +H 13.73166520 8.54542440 9.34091120 1.50996590 -3.31128760 -4.23871881 +N 8.92884140 10.27764560 11.46712540 -6.97056437 15.01382863 -9.53053937 +O 9.47660840 11.40002100 11.20013680 0.29677695 -0.27994129 0.13042464 +O 9.34299960 9.45361260 12.02132240 7.29603380 -14.22978315 9.50585682 +O 13.46534860 9.10509740 9.97771380 -2.15713702 4.38401750 4.44389547 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=3.0 energy=-134.51159616 stress="-0.001321874712503607 0.00027394466022157053 0.0004638792192766467 0.00027394466022157053 -0.001643086552271329 9.225389266147006e-05 0.0004638792192766467 9.225389266147006e-05 -0.0009878600770055626" free_energy=-134.51159616 pbc="T T T" +C 7.18825200 10.15105040 10.63235660 -2.94016266 -2.39198792 3.81604573 +C 6.41312340 8.83196760 10.94939920 1.60514661 3.15296356 -2.08433740 +C 12.11666540 9.96056260 8.77163180 0.71642959 -0.04658652 -1.41669402 +C 11.09635240 9.93821740 9.85361640 1.06246033 0.67830964 0.58406113 +C 11.55226060 10.07318820 7.32770620 1.16475961 1.36980516 3.20414024 +C 11.69975800 9.75307800 11.23949600 -2.32384372 3.70943683 -0.46665097 +H 6.51676420 10.94090960 10.61731440 -1.51136648 1.82641279 -0.59047687 +H 7.75183400 10.12112140 9.81348640 2.43189251 -0.16246859 -3.66019371 +H 7.09112800 8.09236320 11.06509840 2.33352520 -2.79434130 0.21294870 +H 5.90429880 8.89297620 11.82005200 -1.92611317 0.50332531 2.96212818 +H 5.77472420 8.62817900 10.15095480 -1.29716229 -0.45635315 -1.53811125 +H 12.83052280 10.77715640 8.90017660 0.15015778 0.39805382 0.12746063 +H 12.73973820 9.05816880 8.78786740 0.12145644 -0.40564409 0.14590766 +H 10.42747020 9.16346200 9.65770120 -1.52982992 -1.78463190 -0.35072381 +H 10.51862100 10.84366960 9.78852020 -0.46232042 0.85040332 0.20215328 +H 10.92980320 9.30021920 7.14585260 -2.55181770 -3.10285764 -0.56329915 +H 10.99789340 10.96154480 7.25653100 -1.27339259 1.61004590 0.07763265 +H 12.22498560 8.90883900 11.31362040 2.19033042 -3.71382251 0.31910069 +H 12.35754980 10.59036460 11.45129820 0.40281912 0.36456222 0.14828972 +H 10.91992200 9.78942720 11.99602000 -0.25282946 -0.14618405 0.36961226 +H 13.08200800 9.43028900 6.32649960 -0.10843909 0.03356884 0.07141309 +N 8.05629360 10.54148800 11.73100620 1.92475902 0.29259335 1.13918857 +O 8.58436560 11.64242780 11.68604220 0.06394100 2.21625374 -1.17783299 +O 8.35550700 9.79712940 12.65311800 -0.65639836 -2.18343432 0.90024169 +O 12.48292020 10.19865180 6.36493700 2.66599821 0.18257750 -2.43200406 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=3.0 energy=-134.2080975 stress="-0.0020013513419006946 0.0007861822371188104 0.00018690138534818896 0.0007861822371188104 -0.0006235217122948546 -0.00035439244502050344 0.00018690138534818896 -0.00035439244502050344 -0.0015253685943686442" free_energy=-134.2080975 pbc="T T T" +C 7.78783420 10.35049880 10.84551000 -0.73200353 -2.44408539 0.62618701 +C 6.88087020 9.09110860 10.91263160 2.71274365 1.55815681 2.54425345 +C 11.49557540 9.78252120 8.86597900 0.57880765 1.70690542 -1.48434301 +C 11.51702180 8.76319680 7.78523180 -1.12872841 -1.87769745 1.71033951 +C 11.68089720 11.25601240 8.34964160 -5.68841572 -2.74705905 3.65793263 +C 11.33812840 7.28567260 8.27136580 1.62315102 4.65842122 2.36671280 +H 7.23683680 11.20973520 10.98297560 -1.16750482 2.16759855 0.61824626 +H 8.23695700 10.40450820 9.90910540 1.18586966 0.07401255 -1.97809624 +H 7.50459300 8.24412800 10.86340980 0.85942844 -1.44656730 -0.34475469 +H 6.43116640 9.06154440 11.88836500 -0.63916310 -0.00103360 0.67563804 +H 6.17635960 9.07804640 10.18481960 -2.27938317 0.09381358 -2.45664081 +H 10.63172360 9.73461020 9.46033320 -1.77650307 -0.00116640 0.74032825 +H 12.26130660 9.63843440 9.55184540 2.01137124 -0.61008751 1.58736680 +H 12.38234020 8.82928060 7.23759840 2.49544791 0.22449842 -1.56454978 +H 10.72675440 8.97753380 7.13901600 -1.63571750 0.42409895 -1.54963932 +H 12.52697480 11.39370960 7.91727000 5.97200611 0.92381103 -2.92637493 +H 10.87973060 11.42888180 7.69557920 -1.16084196 0.25272654 -1.73904375 +H 12.13001880 7.09909740 8.97095240 0.92331922 -0.50322408 0.41037019 +H 10.49526860 7.26628060 8.87004900 -2.31717928 -0.32999640 1.17973306 +H 11.31546140 6.61187260 7.55116360 -0.11192846 -3.21058646 -3.55713512 +H 11.99263420 12.06503120 10.11414020 0.06018861 -0.00836513 0.01654198 +N 8.90873300 10.32546000 11.84209040 -3.68384335 4.92438675 0.10891918 +O 8.98508600 11.35364440 12.56177720 0.24496977 -0.39272802 -0.04923102 +O 9.61252720 9.39567420 11.86569200 3.54173613 -4.49716537 0.23679268 +O 11.39321440 12.18334320 9.35654680 0.11217294 1.06133234 1.17044681 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=3.0 energy=-134.17951988 stress="-0.001757173755658887 0.0005329930851029431 0.0005737540905702374 0.0005329930851029431 -0.002090539424004058 -1.8345630324653907e-05 0.0005737540905702374 -1.8345630324653907e-05 -0.0012912863869945692" free_energy=-134.17951988 pbc="T T T" +C 7.75813800 10.26981520 10.72064520 -1.93093160 -1.51504631 1.51263906 +C 6.82825980 9.10923140 11.16798000 1.08101866 2.37413278 -4.39974603 +C 11.63474780 10.22871940 8.60195240 -1.47375566 -0.74344779 2.26738640 +C 10.88426380 9.68658760 7.43859040 -0.63965275 -0.01125899 0.28554238 +C 11.71532420 9.24933660 9.83084940 3.00505787 4.22324373 -0.60892950 +C 10.78202960 10.64877220 6.28292440 0.58654789 -1.99748574 0.88641976 +H 7.24027180 11.20171420 10.76439260 -0.33287957 1.07867481 0.26284177 +H 8.08487940 10.17596500 9.72952120 0.75730943 -0.35193861 -1.68200328 +H 7.32406900 8.22757440 11.03625160 1.53527289 -2.74201357 -0.12378671 +H 6.51154700 9.20791900 12.10042600 -1.47998093 0.52946558 4.33507397 +H 5.99794580 9.06915520 10.47460500 -0.60694682 0.16411961 -0.24488499 +H 12.59190820 10.52913860 8.34992760 2.47345442 0.43653086 -0.67553686 +H 11.18161040 11.13585360 8.98017760 -0.58201962 0.62807662 0.14926917 +H 9.89146160 9.37650480 7.79510320 -0.35606689 0.05676026 -0.11891590 +H 11.34476760 8.77300700 7.13439840 0.57401157 -1.07648452 -0.52991217 +H 10.80735620 8.89587900 10.08111520 -3.57453703 -1.31348770 1.07318922 +H 12.33720100 8.47630640 9.55318720 1.48307541 -2.17664980 -0.52491249 +H 10.29939000 11.49317340 6.57942700 -1.46209898 2.89759392 0.97648113 +H 11.72639920 10.90767860 5.90954220 1.72257486 0.45831800 -0.65161579 +H 10.21657020 10.23949480 5.51114800 -1.09532224 -0.92438594 -1.75307951 +H 11.85947160 10.46843400 11.30782740 -5.08710086 5.63611169 3.15269001 +N 8.97161860 10.38646040 11.57645900 -3.29932474 1.82759114 -4.19521038 +O 9.67135360 11.29951800 11.27370180 3.14184842 3.89584221 -1.18313263 +O 9.16418720 9.62845100 12.42215520 1.12376606 -5.25292189 5.72097147 +O 12.39436320 9.87531900 10.97818640 4.43668023 -6.10134037 -3.93083810 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=3.0 energy=-134.18889399 stress="-0.0012202950377741527 0.0007191491593633919 -0.0003356701458616116 0.0007191491593633919 -0.00162676881946922 0.0006428958497008173 -0.0003356701458616116 0.0006428958497008173 -0.001814782373087041" free_energy=-134.18889399 pbc="T T T" +C 7.27497560 10.44878620 10.90108240 -0.82042128 -2.77273619 0.56981624 +C 6.52828220 9.11864440 11.23962240 4.14934482 2.70022771 4.01466979 +C 11.44947340 9.83651700 8.39969060 3.30609986 -1.99416626 1.04605138 +C 11.45508860 9.18366160 9.79262540 -1.08002749 -0.58887142 -1.24237793 +C 12.66798780 10.70958840 8.17430060 -1.45169613 -1.26992186 -1.67504463 +C 10.31667880 8.14582780 9.92472740 0.25147240 2.98628120 2.14382323 +H 6.65224600 11.25694840 11.07820980 -1.28009259 2.00460990 0.58097110 +H 7.51660560 10.47769380 9.87634620 0.74848790 0.09860510 -1.44906801 +H 7.21834780 8.34140920 11.11251260 0.98224657 -1.63975198 -0.53979856 +H 6.35261540 9.13090140 12.34748060 -0.33611183 -0.06108208 -0.66446683 +H 5.69515760 9.00144020 10.72089100 -3.92512310 -0.49110546 -2.45912896 +H 11.42981880 9.07733360 7.63043780 0.01278794 -0.58408377 -0.48528689 +H 10.61262260 10.37749200 8.29677840 -3.49190062 2.36093691 -0.41002568 +H 11.39440440 9.94443480 10.54899360 -0.21691552 0.57298979 0.67260691 +H 12.37665360 8.67124860 9.94046260 1.21627153 -0.54838584 0.18968020 +H 12.73984920 11.41357640 8.90783460 0.14096679 2.37774949 2.51011526 +H 13.54979600 10.14456900 8.21386320 1.56334056 -1.21843694 0.10224759 +H 9.37216320 8.63958060 9.74707220 -0.69337884 0.24173749 -0.30431778 +H 10.40191400 7.35240860 9.29163800 0.40213919 -2.39797328 -1.99757205 +H 10.26054380 7.80164200 10.95123100 0.03614689 -0.39727422 0.49020360 +H 11.94432600 11.90946100 6.81531680 -0.54508186 0.42986678 -0.03266935 +N 8.54919120 10.70878300 11.69448240 -5.12832430 3.76417061 -9.23308914 +O 9.18543280 11.59158260 11.20611780 2.83433774 3.69475149 -1.72435491 +O 8.79421880 10.10427160 12.59311580 2.79574537 -7.29489011 10.87970824 +O 12.69509800 11.31912440 6.90458600 0.52968599 0.02675295 -0.98269282 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=3.0 energy=-118.34268404 stress="-0.0006816646091456935 -9.406929800582445e-05 -7.343229109238542e-05 -9.406929800582445e-05 -0.0017992027424296318 -0.0002285568240392589 -7.343229109238542e-05 -0.0002285568240392589 -0.0010797009502836457" free_energy=-118.34268404 pbc="T T T" +C 9.56618740 7.63031060 10.16636800 1.49690904 -0.11304401 3.95466646 +C 9.01202900 7.50041260 11.59688060 -0.55140260 -1.31394797 -3.26110231 +C 9.36848340 11.69866340 10.06019480 0.46029140 1.18887357 -1.16679511 +C 9.51356160 12.30199440 8.69576160 -0.93518417 0.54761302 -0.72849461 +C 10.65547000 11.60813280 10.80280360 -1.68608201 -1.89164636 0.08856815 +H 9.03835820 8.25814600 9.55385840 -1.30210322 1.86961547 -1.62677315 +H 9.66204640 6.69894420 9.72530400 0.16018286 -2.16062081 -1.14115085 +H 9.56148420 6.82284560 12.16118700 1.24946340 -1.36768399 1.12717775 +H 8.98714400 8.40201780 12.05919880 -0.10663330 3.01670779 1.58262783 +H 8.00864440 7.11611420 11.50931820 -0.77164259 -0.21154169 0.03638301 +H 8.65846740 12.28061980 10.55432940 -1.38482061 1.32125906 1.31839932 +H 8.88398280 10.79536140 9.90669960 -0.83196355 -2.54602676 -0.02972596 +H 9.97107300 13.25864000 8.75266860 0.51707082 1.34313078 0.23720004 +H 10.17251200 11.73565680 8.08671320 0.91641180 -1.08856757 -0.82729253 +H 11.06694020 12.52375320 11.00150360 1.18830302 2.60122830 0.57480565 +H 10.48604220 11.07057580 11.71670660 -0.01422202 -0.23931946 0.97972354 +H 11.32086980 11.01138860 10.26006520 1.54996963 -0.93656439 -1.05333683 +H 7.89718420 11.76111600 7.76242480 -1.81986192 -3.61719051 -0.84796920 +N 11.02860180 8.14428620 10.20876100 -3.72460428 -0.45490957 -2.34062490 +O 11.64655340 8.12852260 11.21012400 2.31860929 -0.18394956 4.00566693 +O 11.40087260 8.54198720 9.12837600 1.22298751 0.94816871 -2.34360378 +O 8.29073660 12.55914680 7.93891700 2.04832151 3.28841597 1.46165056 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=3.0 energy=-117.61380924 stress="-0.0014504707470014283 -0.00038852371325277547 0.0008760391655816129 -0.00038852371325277547 -0.0007856059398566903 0.0005018781884349913 0.0008760391655816129 0.0005018781884349913 -0.0019370260742229402" free_energy=-117.61380924 pbc="T T T" +C 9.65634980 7.79952180 10.34237620 2.26088143 0.21812251 -1.03975288 +C 9.01857620 7.51976360 11.58182060 -1.37749169 0.41678372 1.43997876 +C 9.72585220 12.61824580 9.64451220 -4.51169670 -3.01959463 4.28059754 +C 9.18238140 11.45789440 8.87071660 -0.06849841 1.57842176 -1.08631229 +C 10.10263280 12.09210980 11.10426040 7.91744464 4.36836802 -6.50744161 +H 9.14927040 8.42252260 9.69173100 -1.49207338 1.64696897 -1.39976435 +H 9.89438020 6.96119860 9.74270120 0.29827499 -1.45552997 -0.67581764 +H 9.57135580 6.86878420 12.18953640 1.04170308 -1.14346470 1.05603756 +H 8.83413860 8.41105940 12.16458080 -0.10572197 0.56140526 0.30359236 +H 8.06311140 7.05171080 11.41620340 -0.75787285 -0.34258959 -0.22933438 +H 10.44223740 13.07558320 9.14766080 3.83563415 2.25073878 -2.18814321 +H 8.88184920 13.29813620 9.80620480 -0.10346747 0.50047693 -0.14992754 +H 9.91920900 10.76243900 8.66755420 2.10802025 -1.67193314 -0.36544072 +H 8.43044680 10.92321000 9.35538860 -1.70071107 -0.89626445 1.61354561 +H 11.00302520 11.44393120 10.96864380 -0.53425041 -0.05372558 0.28290876 +H 10.50354860 12.94781900 11.62214740 0.06296391 0.53309299 0.70416692 +H 9.43772880 11.66828180 11.59068220 -6.68263524 -4.08273106 4.43531661 +H 8.00313920 12.43227860 7.66111900 -0.73711107 0.68051647 0.09042658 +N 11.02501960 8.50813960 10.43134300 -3.89518885 -1.88166674 4.71083207 +O 11.41703560 8.75299240 11.55501480 0.78328781 0.44997947 2.36942923 +O 11.57561420 8.77642240 9.45405780 3.25169735 1.53399401 -6.53122709 +O 8.70173420 11.78741480 7.58109180 0.40681152 -0.19136905 -1.11367030 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=3.0 energy=-116.87455721 stress="-0.0027102736886971805 0.0002505010463825138 -5.8096328951250666e-05 0.0002505010463825138 -0.0014890048381861897 0.0005182195952812146 -5.8096328951250666e-05 0.0005182195952812146 -0.001607754579962474" free_energy=-116.87455721 pbc="T T T" +C 9.82147560 8.01058920 10.28961300 -0.66847895 -1.16935039 3.22338762 +C 9.08814060 7.66640400 11.62004680 6.22376146 3.18502414 0.03607060 +C 9.16413240 11.36777780 8.54949660 -5.82223804 8.33944837 1.40446975 +C 9.35138620 12.05852220 9.95670740 -0.92930630 0.79613381 -4.22731722 +C 9.13075040 12.45442080 7.40645020 1.98871801 -5.06750205 1.46390339 +H 9.30684240 8.73822240 9.81014860 -1.50295659 2.65455312 -1.69007688 +H 9.82063600 7.18835720 9.66415020 0.26813516 -2.06265080 -1.55920782 +H 9.66201080 6.92772680 12.11027980 0.55366843 -1.30152371 0.76156336 +H 9.20279380 8.55879280 12.26734500 -0.46130330 -0.16436701 -0.08696311 +H 8.16031420 7.39345860 11.49471080 -5.21475335 -1.42970304 -0.86489559 +H 9.79602300 10.69296320 8.41973220 5.83213143 -6.00982349 -1.29133700 +H 8.17518200 10.98545040 8.58072600 -1.29362433 -1.00501305 0.00005712 +H 10.31344080 12.42216220 9.95381000 2.78585796 1.02637833 0.17689744 +H 8.72459440 12.93920540 10.03631460 -0.71593281 0.57457244 -0.08705450 +H 10.05049680 12.88949480 7.36289060 2.94373167 1.57007557 -0.17517374 +H 9.00350640 11.95952940 6.49319760 -0.34430920 -0.88134378 -1.77644482 +H 8.44707920 13.15162980 7.48945460 -3.82773834 3.54025964 0.82526327 +H 8.35080120 11.08236620 11.17010220 -4.28800939 -0.78113738 1.07291483 +N 11.22967360 8.46910220 10.37825060 -3.82800442 -1.27615668 0.39003135 +O 11.81171700 8.35543280 11.39469600 2.49957122 -0.62874371 4.86673133 +O 11.66699280 8.90722600 9.37893680 2.12873431 2.20952141 -5.06503700 +O 9.21715160 11.21984300 10.96542020 3.67234537 -2.11865173 2.60221761 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=3.0 energy=-117.56378424 stress="-0.0008042167843871212 0.00028255686927571976 -0.0004259906312071934 0.00028255686927571976 -0.0011959505869229572 -0.0008246340964208384 -0.0004259906312071934 -0.0008246340964208384 -0.0013632351462658419" free_energy=-117.56378424 pbc="T T T" +C 9.65853640 7.69960500 10.26348740 -1.69011057 4.99497643 5.40777384 +C 9.06099080 7.45746940 11.67726500 -0.03535587 0.21382986 -3.93393873 +C 9.66577340 12.74555580 9.00453000 -0.65309187 -1.90568293 2.21928091 +C 9.24050600 11.26633440 9.41262940 0.07759193 5.96100208 5.87849296 +C 10.89593360 12.74908080 8.20338700 -1.08573689 1.61741174 -0.48411597 +H 9.08256080 8.40937380 9.70048140 -0.80583655 0.41127296 -0.44806515 +H 9.80587820 6.91248000 9.74945440 0.97879202 -5.96223130 -3.84488108 +H 9.62990940 6.83719440 12.24674980 1.82867035 -1.91353288 1.73131452 +H 8.88742060 8.35014600 12.13414920 -0.20860466 2.78864337 1.52393748 +H 8.11305820 7.05398760 11.50459980 -1.83690221 -1.11909307 -0.18032195 +H 8.82411740 13.13254820 8.52863660 -1.59315059 1.00280771 -1.37751511 +H 9.75326100 13.35176140 9.92419420 0.18347331 -0.19698155 0.10984732 +H 9.11666920 10.71356220 8.62865480 -1.24180612 -3.54295063 -4.73116856 +H 10.03809500 10.93990360 10.02875860 1.22296593 -0.94090310 0.59763924 +H 10.73640920 12.22638480 7.31453300 -0.15421281 -1.11942226 -1.87231539 +H 11.15236360 13.75499140 7.92579160 0.38477339 0.82038570 -0.22719336 +H 11.68768160 12.32572160 8.69784680 2.27862832 -1.16870689 1.40501732 +H 8.10014840 11.79357900 10.99665600 0.90080451 2.87544706 3.56013207 +N 10.93823200 8.36175500 10.36042080 2.93662195 1.34178648 1.71351422 +O 11.41818640 8.77797100 11.44786800 -1.31379324 -0.50715939 0.19257824 +O 11.59421180 8.51819840 9.34300620 0.12108762 -0.21106751 -2.15922326 +O 8.03449320 11.26315740 10.27392700 -0.29480798 -3.43983187 -5.08078955 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=3.0 energy=-118.14281921 stress="-0.0018200845288479698 0.00016601131020573188 -0.0005860831183088501 0.00016601131020573188 -0.0008258553413039543 7.831470536459847e-05 -0.0005860831183088501 7.831470536459847e-05 -0.0009638840000229769" free_energy=-118.14281921 pbc="T T T" +C 9.56066940 7.78411680 10.38690360 4.39382113 -3.08089717 4.62501468 +C 8.94676920 7.51130920 11.71879440 -0.36532486 1.12140653 0.03238092 +C 9.82421460 11.38085180 8.56621960 -0.72270534 2.84736907 -1.27045154 +C 9.05968200 12.14712000 9.59815860 -0.49525415 -0.57666553 0.00101983 +C 9.92448800 12.20021040 7.23778280 6.84970764 -3.33005193 3.15152091 +H 8.98367600 8.25226000 9.77679000 -3.85069362 3.17954542 -4.14396762 +H 9.95709080 6.87152780 9.95558240 0.08645466 -0.26971977 -0.43125692 +H 9.58935300 7.09021160 12.45124740 1.12434108 -0.49083257 0.62130665 +H 8.52072540 8.40356940 12.16292440 -0.12947477 0.53199234 0.10460651 +H 8.14594280 6.83435160 11.61702540 -1.31240417 -1.11565881 -0.34843630 +H 10.75708320 11.10612740 8.94360940 2.05664487 -0.36026604 0.56585919 +H 9.31482360 10.51565760 8.36793280 -1.54307758 -2.65811834 -0.58574074 +H 9.57126360 13.02330760 9.87636740 1.13009383 1.67869418 0.37851863 +H 8.10447380 12.48025320 9.23465820 -0.79963332 0.20175529 -0.60139211 +H 10.49193420 13.07451040 7.43489000 0.53181621 1.34971099 0.15786664 +H 10.56318800 11.61529560 6.53316760 -0.41981989 0.22275750 0.10297283 +H 9.08787160 12.40220620 6.83366800 -6.38962782 1.47222522 -2.89676259 +H 9.50181940 11.10586740 11.15181920 3.14418209 -1.26563053 1.68196809 +N 10.80858820 8.67014480 10.53891220 -2.35618044 -0.89002002 0.06865391 +O 10.88032340 9.43081020 11.47827060 0.03603262 1.31028414 1.94786009 +O 11.59667240 8.59971780 9.64326820 2.37615257 -0.28131403 -2.47619836 +O 8.74170540 11.41668380 10.75364880 -3.34505074 0.40343405 -0.68534270 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=3.0 energy=-117.74460439 stress="-0.0011340593080760052 9.149236613302103e-05 -0.0002710408729988628 9.149236613302103e-05 -0.0009209446953877308 9.326868090572003e-06 -0.0002710408729988628 9.326868090572003e-06 -0.0022015697796406142" free_energy=-117.74460439 pbc="T T T" +C 9.89117340 7.29039840 10.32747540 -0.05826389 1.54085518 2.71004725 +C 9.22613600 7.17117520 11.70762380 5.59305762 3.91180979 -1.80505949 +C 8.59845880 12.13084920 9.54449180 0.20756713 -2.50676146 -0.93031691 +C 9.97452020 12.23430480 9.01378400 1.30558646 1.16956585 0.67857577 +C 8.24624960 10.64022680 9.83382740 -3.17736836 3.70424456 -3.14495919 +H 9.21193840 7.58050040 9.61514040 -1.86579554 0.73933821 -2.04848256 +H 10.33914900 6.42193120 10.01727880 1.30466046 -2.43909088 -0.81632200 +H 9.97362700 6.95027540 12.41383260 1.12327853 -0.55265837 1.21097300 +H 8.84510900 8.09478380 11.99358640 -1.01485099 1.93473268 0.51158079 +H 8.55116940 6.50122340 11.70621500 -5.10126377 -5.07022509 -0.11803199 +H 8.50768840 12.69791800 10.40261660 -0.24010161 1.39730521 2.15796477 +H 7.93637100 12.52600580 8.81232760 -1.05651575 0.45907112 -0.85624223 +H 10.72133420 11.85285100 9.70322580 0.20035073 -0.32092752 0.57783472 +H 10.13542840 11.68651220 8.12608620 -0.10385663 -1.07247777 -1.53626701 +H 8.82013420 10.26493920 10.52291880 3.38385884 -2.18845927 4.13608428 +H 7.21115500 10.58426300 10.12980380 -0.66979709 -0.12807126 0.41138746 +H 8.31510740 10.07685080 8.94711420 0.27789965 -0.94758006 -1.45373950 +H 9.87762960 13.97567320 8.13192520 -1.01200292 0.74680079 -1.23516433 +N 11.00000560 8.35738880 10.19345620 -3.41200792 -2.34885281 7.60955593 +O 11.38425680 8.87300420 11.24596360 0.38841123 0.60416173 0.98488203 +O 11.39048140 8.56606420 9.14400540 3.03810666 1.69408585 -8.25842004 +O 10.42393360 13.58154260 8.78944740 0.88904717 -0.32686647 1.21411925 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=3.0 energy=-117.29145129 stress="-0.0019182022444350975 0.0002673474350075849 0.0005316745787831184 0.0002673474350075849 -0.0004376514741863347 -0.00038733734592265496 0.0005316745787831184 -0.00038733734592265496 -0.002238827694420443" free_energy=-117.29145129 pbc="T T T" +C 9.77181680 7.72449420 10.25999660 -0.90971665 -1.32783779 1.12617457 +C 9.01323540 7.47817360 11.58966580 1.77312808 1.35439090 -2.43806739 +C 9.67977500 12.79173840 9.23809820 -3.84391201 -3.28143082 7.58313245 +C 9.13651520 11.30698280 9.20005660 3.16310313 2.39487251 4.55312130 +C 10.24642880 13.08406940 10.69833380 1.68906270 1.92747120 -4.84715250 +H 9.18517320 8.29159880 9.57870020 -0.67482537 0.87051398 -0.78871643 +H 9.97231220 6.79143280 9.76015660 0.29337582 -0.64499168 -0.37446922 +H 9.56443780 6.90350220 12.24800940 1.35433222 -1.28768132 1.54602204 +H 8.78144300 8.40100320 12.01220520 -0.30762001 1.84277999 1.07485654 +H 8.11574220 7.01721820 11.39182960 -2.30879824 -1.41469235 -0.71956337 +H 10.28416860 12.94392540 8.51964920 4.78292602 1.17379813 -5.17924670 +H 8.83354120 13.38155320 9.15969020 -2.02609424 1.66283553 -0.59338756 +H 10.01597380 10.67643200 9.34009360 0.39062765 -0.35833667 0.09983276 +H 8.50154440 11.11533920 10.08030300 -0.19521411 0.18974572 0.48614595 +H 11.08245040 12.47127380 10.81725860 1.62921357 -1.30629977 0.59274851 +H 10.64481500 14.12077920 10.66807800 -0.19852017 -0.19475769 0.30427506 +H 9.60061980 12.97815920 11.46358020 -2.59750148 -0.46897641 2.54749041 +H 7.83729420 11.51703380 7.85946520 -0.90635000 0.67416865 -0.25517626 +N 11.08164440 8.43132640 10.35607440 -7.23227544 -0.30209224 7.31421229 +O 11.22900420 9.03846480 11.40578440 0.73260232 1.45917722 2.02799653 +O 11.79488680 8.36953640 9.49094000 7.27937304 -0.54807400 -8.77536041 +O 8.58060980 10.97212020 8.09047440 -1.88691685 -2.41458308 -5.28486858 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=3.0 energy=-116.87908316 stress="-0.0007488107393559092 0.00014242362361152237 -0.00045621734240200445 0.00014242362361152237 -0.0015752909930365651 -0.000757564087655922 -0.00045621734240200445 -0.000757564087655922 -0.0019302004097749472" free_energy=-116.87908316 pbc="T T T" +C 9.98957680 7.05423680 10.32630740 -3.80293204 8.11696866 4.41917104 +C 9.16869740 7.20124440 11.66767140 3.62050508 -8.48424188 -2.54600735 +C 8.55721940 12.04618100 9.38621440 6.50196844 0.02569476 6.94635540 +C 9.93795680 12.64665280 8.96349200 -3.35904108 0.07246791 -0.86077691 +C 8.85224880 10.67242720 10.13399760 -2.33053884 3.40353629 -0.65883338 +H 9.43639060 7.51698880 9.55480140 -0.89342423 0.28278225 -1.34549682 +H 10.29651220 6.20846460 10.07112660 2.46641374 -7.74009983 -1.95252341 +H 9.77925240 6.69861280 12.45071480 -0.30696714 0.50149703 -0.05136992 +H 8.90441880 8.07393560 11.91977180 -1.85040794 6.96782941 1.65511262 +H 8.33281920 6.54451940 11.51753540 -1.00470003 -0.33437739 0.05702502 +H 8.10330360 12.74145480 10.09231500 -0.25733601 0.19327279 0.10277151 +H 8.00106340 11.89997800 8.64405400 -4.79696547 -1.18595060 -6.46652679 +H 10.51257960 12.85831020 9.78697480 1.53757056 0.36325305 2.39296222 +H 10.46356000 11.96832360 8.34955160 0.86224182 -1.18558357 -1.08987533 +H 9.41069120 10.83986340 10.98527020 1.61202842 0.45604844 1.99296339 +H 7.92969860 10.28915680 10.47015460 -1.44506649 -0.88173055 0.38105068 +H 9.32056740 10.01801440 9.51877400 1.56348222 -2.23610189 -2.10411217 +H 9.25356040 13.78212500 7.53637820 -0.55182383 -0.14007645 -0.92567008 +N 11.15698760 7.91928260 10.40451000 1.63977914 0.35277818 0.21544452 +O 11.59624420 8.35959160 11.44442200 -0.42229981 0.39962767 3.22240767 +O 11.76783900 8.16054040 9.39012000 0.54068038 -0.04408707 -3.67073227 +O 9.75504560 13.89592900 8.33720720 0.67683308 1.09649281 0.28666036 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=3.0 energy=-116.85232729 stress="-0.0016989456684499888 -7.514094166465072e-05 1.1947640323475628e-05 -7.514094166465072e-05 -0.0018884989836446377 -0.00044566173961736543 1.1947640323475628e-05 -0.00044566173961736543 -0.0019117440675614184" free_energy=-116.85232729 pbc="T T T" +C 9.55651360 7.81584040 10.26784040 4.00360860 -4.61342361 6.54227280 +C 8.95750080 7.48811360 11.67993220 0.89754597 2.13939131 -3.07311745 +C 9.98687460 12.29013380 8.92134100 2.94354344 -0.14943385 -2.42490753 +C 8.94369800 11.61105280 9.65717580 -1.17812693 2.67122358 0.19369789 +C 11.15819140 11.36941800 8.33478560 -4.88278175 -0.43944115 4.20313424 +H 9.09452260 8.47171260 9.77122820 -3.86163489 5.44257160 -3.86320142 +H 9.69793760 6.93534760 9.74299220 0.07296945 -1.92588645 -1.46452014 +H 9.47499900 6.79139980 12.22633860 1.60673081 -1.82730108 1.23886117 +H 8.86352880 8.39166560 12.19916060 0.01679147 1.54226301 1.16479558 +H 8.00148540 7.16291820 11.50038140 -2.71832817 -1.14583977 -0.38196937 +H 9.63550380 12.85800720 8.07834220 -0.83801932 0.31154822 -0.66095362 +H 10.48900680 13.01504240 9.48945600 0.76272488 1.32379024 1.46227918 +H 8.46528040 10.97618140 9.01813140 -1.64557828 -2.20312743 -1.79113920 +H 9.33544700 11.08710780 10.44916580 0.97442071 -1.50580239 2.39794696 +H 10.69583740 10.63852480 7.77963860 -1.09737841 -1.99687073 -1.84988534 +H 11.83992580 11.82388960 7.80941860 3.75546198 2.93687308 -2.92176091 +H 11.58195140 10.85660340 9.15087760 1.03677493 -0.70476287 1.29738588 +H 8.26359840 13.12189580 10.66026920 1.91489930 3.12034905 3.03500035 +N 11.01573000 8.32214220 10.42070740 -8.42042006 3.62815788 6.95704988 +O 11.19353860 9.14643260 11.33171800 0.11423097 0.63717061 0.90746200 +O 11.77608140 7.98800260 9.67477500 8.27659847 -3.86138470 -8.04611236 +O 7.90079660 12.53177500 10.08683120 -1.73403318 -3.38006454 -2.92231859 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=3.0 energy=-117.93463088 stress="-0.0010689283052606631 -0.000313404897737976 0.0006064170500221545 -0.000313404897737976 -0.0009928002502032267 -0.00023910347025830225 0.0006064170500221545 -0.00023910347025830225 -0.0019988570039181537" free_energy=-117.93463088 pbc="T T T" +C 9.69674240 7.67370020 10.34347520 0.52185811 2.67961215 -1.68024161 +C 9.02279980 7.55209100 11.64596880 2.17041199 -2.22685643 -1.08031532 +C 8.72170040 12.08148780 8.82958200 0.27862826 -0.08112201 0.89263025 +C 9.97931900 12.02147920 9.67643440 -1.02184088 -1.52263376 -2.80348537 +C 7.63343680 11.27644140 9.38572260 0.95260716 -2.77898349 0.32741399 +H 9.15927020 8.29174160 9.58906720 -0.10792170 -0.13822136 0.34843706 +H 9.94667480 6.80661520 9.82271460 0.22235656 -2.12950408 -0.72407271 +H 9.59915460 6.88458280 12.26430780 0.44181994 -0.19157807 0.74155748 +H 8.85218980 8.43738700 12.10368820 -0.58683966 2.96768188 1.56450189 +H 8.14899260 7.03280220 11.44812800 -2.36235898 -0.98612684 -0.30032834 +H 8.40948940 13.08638920 8.77027200 -0.43460168 1.77787384 -0.04213647 +H 8.88200220 11.78757780 7.82452660 0.70098923 -0.49624034 -1.38866626 +H 9.81033380 12.30660200 10.65035300 -0.56326203 0.81027909 2.58453545 +H 10.32645560 11.01815320 9.65711160 0.22743169 -1.76061243 0.45410844 +H 7.38426520 11.49617580 10.36950600 -0.30030446 0.78418421 2.36191991 +H 6.73241060 11.31290240 8.89219140 -2.31323950 0.38446554 -1.72086668 +H 7.84607900 10.17199960 9.42385900 0.23600479 0.50376828 -0.14010816 +H 11.34833100 12.51299480 8.34679940 0.08331670 -0.63859136 -0.76804407 +N 11.10146180 8.40692940 10.32364200 -5.82057604 -2.04545732 8.26029599 +O 11.44047700 8.72244500 11.46704440 1.06481035 0.68298392 0.98653626 +O 11.64967860 8.58310640 9.34825420 4.45350506 1.38871569 -8.12589120 +O 10.96289220 12.79668100 9.16944700 2.15720508 3.01636290 0.25221949 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=3.0 energy=-133.42760429 stress="-0.0014522826695836906 0.0006968164280430874 -0.0002568627794571798 0.0006968164280430874 -0.0022345957078142385 0.00023354435156666095 -0.0002568627794571798 0.00023354435156666095 -0.001691531972702719" free_energy=-133.42760429 pbc="T T T" +C 7.87394480 10.96700880 11.11610140 3.58464764 -5.04801816 0.04934331 +C 7.45539000 9.60349240 11.56812260 -2.31392643 0.95782101 0.07679525 +C 10.52015200 8.69812560 8.47688580 2.42928500 0.55201044 0.66020833 +C 11.74472000 9.33022960 7.69858100 -1.54461609 4.00765047 7.71147350 +C 9.28415820 8.70302560 7.64497600 -0.73444354 1.31407970 5.57591264 +C 13.04691800 9.32757940 8.55277840 -3.58989190 0.47341548 -0.76364343 +H 7.24525760 11.68975240 11.29451060 -3.50262133 4.14017543 1.01267657 +H 8.14098880 10.88455720 10.10393780 0.24753751 0.29738411 -1.83665910 +H 8.10351560 8.82531940 11.37173780 1.93465131 -1.49442936 -0.80521817 +H 7.26760400 9.55589120 12.61262620 -0.21806586 0.16287571 1.38473002 +H 6.49967220 9.32474760 11.10413560 -0.15302438 0.12968077 -0.21193193 +H 10.82020980 7.68760720 8.68464000 0.14508652 -1.14594150 0.21351557 +H 11.84251940 8.90886260 6.84397880 0.81555326 -2.98970275 -5.96334551 +H 11.44580960 10.40034200 7.58190740 0.16256862 -0.33794738 -0.36328936 +H 8.99495180 9.69958900 7.55029880 -0.65348790 2.15337469 -0.65590313 +H 9.38219220 8.26302900 6.77305740 0.63632781 -2.34141284 -4.45822752 +H 8.48342960 8.26185840 8.23964120 -0.35160110 -0.46922803 -0.04786639 +H 13.32408880 8.37245480 8.73893440 0.97483583 -3.46942082 0.78649000 +H 12.99563360 9.84369640 9.47212920 -0.45141635 0.85490660 1.25678482 +H 13.79184660 9.74343500 8.01869000 2.85064703 1.69699932 -2.02214138 +H 11.00609920 9.29071500 10.30949020 9.76332157 -0.80418112 6.63118737 +N 9.19454740 11.33613340 11.74001960 -2.74669747 1.01682806 -1.53238033 +O 9.59804680 12.42585960 11.46626240 1.03357946 4.14779870 -1.55477611 +O 9.76372380 10.61894420 12.47247020 2.18423863 -4.33646083 3.42422679 +O 10.33705600 9.32790340 9.81631880 -10.50248782 0.53174233 -8.56796182 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=3.0 energy=-134.25843471 stress="-0.0014953019903659302 -0.0002244077121912276 0.0004222719900020651 -0.0002244077121912276 -0.0010355699355864675 0.0006720424302923395 0.0004222719900020651 0.0006720424302923395 -0.0026367890500677564" free_energy=-134.25843471 pbc="T T T" +C 8.03083780 10.68877640 11.13033460 -0.10671957 0.46045089 4.55289215 +C 7.80306740 9.29865200 11.58626940 1.95550961 -0.20861481 -1.07520313 +C 11.00378960 8.75956740 8.39210420 -6.22271641 1.20472989 0.91579859 +C 10.50189420 10.17373520 7.97503680 3.66402441 -2.60719722 -2.20713393 +C 9.96641740 7.68327740 7.99478520 3.19006259 0.85782775 0.97470900 +C 11.52963000 11.18021840 8.21469520 0.27905931 2.88362983 0.13363927 +H 7.28583300 11.35585540 11.61434300 0.17833799 0.03375262 -0.37374740 +H 8.04961200 10.82331140 10.14112400 -0.00842051 0.55286593 -4.09208428 +H 8.55355920 8.61098640 11.19548880 0.36273815 -0.09557952 -0.22756000 +H 7.78546780 9.14636200 12.61406020 0.12182471 0.16323794 2.24901265 +H 6.89489140 8.95047720 11.24436420 -2.43532106 -0.74530805 -1.08127911 +H 11.88902040 8.56817040 8.01176240 4.71838203 -0.96634304 -2.36064292 +H 10.32627520 10.11822000 6.91258260 -0.43803707 -0.02137895 -0.82693538 +H 9.64897000 10.39191440 8.44088020 -3.76641101 0.76323028 2.07580447 +H 9.04853920 7.86531040 8.39559160 -2.79668538 0.70213767 1.36665693 +H 9.90234080 7.64331540 6.98098340 -0.37060822 -0.15833027 -3.39957861 +H 10.31855100 6.73956640 8.31322140 0.41532975 -1.48533342 0.59525738 +H 12.45271320 11.06950000 7.69507360 0.95123778 -0.59192443 -0.89348468 +H 11.82109620 11.28124180 9.23582360 0.09328993 -0.13353803 1.27598506 +H 11.21387140 12.22244960 7.94494760 -0.13255718 -0.51887657 0.02130452 +H 11.48741600 8.04253160 10.12881460 0.65903908 -1.24475299 0.56000617 +N 9.38335800 11.29475120 11.64615040 -5.48754579 -6.81556516 2.51595553 +O 9.82271800 12.15023280 11.05126540 4.06099397 7.80114886 -5.33364641 +O 9.80293840 10.79087020 12.65412220 1.41720593 -1.18301718 2.84642993 +O 11.07892320 8.81564880 9.77243760 -0.30201305 1.35274797 1.78784419 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=3.0 energy=-133.70375599 stress="-0.0017765908408891445 0.0007473853908828677 -0.0010076555786926137 0.0007473853908828677 -0.0016482993545876114 0.0004369707689595567 -0.0010076555786926137 0.0004369707689595567 -0.0015562270274266134" free_energy=-133.70375599 pbc="T T T" +C 7.83382760 10.86493400 11.16828580 -0.02570398 -0.56875024 3.28248112 +C 7.25022620 9.66824980 11.90820840 -0.04318882 3.56972980 -0.79649321 +C 10.61773160 9.23847080 8.41229700 -2.45250485 -1.65672457 -2.11493875 +C 11.84651040 9.46591540 9.18313100 0.75117288 -0.90989493 -1.44314518 +C 9.62741960 8.15922960 9.03848700 -1.62642550 6.94041672 0.37168011 +C 12.85290300 10.39143760 8.58085960 -1.29457623 -2.01053037 -1.78507662 +H 7.28493560 11.78392820 11.35486920 -0.04613649 0.33804099 0.12932085 +H 7.90096740 10.72931980 10.15042580 0.37415954 -0.37957945 -2.58084480 +H 7.81246260 8.85294700 11.79045360 2.45347634 -3.46956566 -0.55384401 +H 7.15004940 9.85799040 12.92604740 -0.18241945 0.47756164 2.11290036 +H 6.31410960 9.48023220 11.51986880 -2.46068201 -0.53066515 -0.95657966 +H 10.07199200 10.18502280 8.25510100 -0.11165528 0.15150489 0.19901742 +H 11.55080640 9.79342760 10.10874980 -0.85341097 1.12694452 2.71022761 +H 12.26257060 8.50275840 9.36780800 0.79920534 -1.22771550 0.17512340 +H 10.01870740 7.26672620 9.05701260 2.26555330 -5.04718972 0.15779845 +H 9.36565680 8.53946100 10.05174780 0.20322560 -0.49870109 -0.07922574 +H 8.67326500 8.19205680 8.50675540 -0.08921414 -0.19740413 -0.36071718 +H 12.39867840 11.29411040 8.38313780 -1.07911339 2.56023834 -0.44469953 +H 13.15968280 9.99967400 7.61436660 0.33850767 -0.16680163 -0.32015522 +H 13.66278860 10.54241740 9.17972700 2.51409466 0.38399523 1.84886328 +H 10.24050140 8.55441440 6.59244040 -9.10371661 -2.13867444 -5.47941073 +N 9.29675820 11.13862980 11.66624600 -6.36393046 5.32184355 -7.22782021 +O 9.74324240 12.12489160 11.09633800 1.40396704 1.75811822 -0.68666819 +O 9.80255540 10.46375780 12.40681480 4.89852589 -6.52864317 7.26419400 +O 10.92420300 8.73232720 7.04564900 9.73078991 2.70244617 6.57801244 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=3.0 energy=-134.2588332 stress="-0.0014251455303722282 -0.0002162460152657846 -0.00043850941330625116 -0.0002162460152657846 -0.0015367377591433144 0.0006063589353306833 -0.00043850941330625116 0.0006063589353306833 -0.0016544243846701875" free_energy=-134.2588332 pbc="T T T" +C 7.70212580 10.93130080 11.67295080 1.65845806 -2.82491351 2.28144895 +C 7.54339880 9.38853540 11.78172980 -1.89278230 4.60567937 1.81468384 +C 10.65167860 9.30340020 7.97587360 -0.46316772 3.03868176 -0.63652589 +C 11.98626540 9.58260420 8.52678580 2.43310610 -0.51300498 1.01286464 +C 9.65292860 10.41787160 8.45647580 -0.42016717 -2.36958650 -3.26495247 +C 13.09622820 8.57279560 8.07552840 -1.88980445 5.04638768 -0.36551986 +H 7.08052560 11.50847960 12.30617040 -0.91488109 0.49610698 0.96498304 +H 7.57567660 11.25810200 10.72717500 -0.35065143 1.25207439 -3.44386932 +H 8.15472120 8.87632260 11.19709800 2.83573341 -2.32389262 -2.79374353 +H 7.63873220 9.13945400 12.78530820 0.58990993 -0.79517143 2.10176988 +H 6.53243100 9.23144380 11.58305940 -2.02263475 -0.69122579 -0.83009950 +H 10.75291140 9.35485040 6.87346240 -0.27013933 0.02903221 -0.23621894 +H 12.33297420 10.60488460 8.33793140 -0.16142722 0.15997193 -0.38934814 +H 11.95843680 9.53707280 9.62185280 -0.28940943 -0.07597640 0.35514458 +H 9.60771040 10.45223520 9.47776180 -0.13982459 0.04556628 2.86022521 +H 9.92126040 11.33886040 8.04636700 0.68927769 1.91561123 -0.59026912 +H 8.66448500 10.19363560 8.00290460 0.01469117 -0.01504755 0.39757314 +H 13.21788920 8.69042500 7.05585060 0.19120905 0.02504172 -2.68011860 +H 12.85612620 7.65232040 8.28149860 -1.41670632 -5.31373038 1.26860428 +H 14.00699940 8.82020660 8.46497220 2.63039274 0.70237779 1.53700823 +H 9.50710740 7.82961700 7.97298880 -4.54449582 -1.55880926 -2.43211983 +N 9.12728260 11.35864860 12.05935180 -4.38884202 3.19589755 -2.29028938 +O 9.35771260 12.54810080 11.86958180 0.31388538 1.64491108 -0.20556506 +O 9.87314880 10.57219400 12.46877760 4.17890725 -4.56237865 2.38995204 +O 10.25745780 8.07440700 8.38570820 3.62936286 -1.11360291 3.17438182 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=3.0 energy=-134.15843492 stress="-0.001556864641274386 0.0001643223203872131 -0.0002826250702459383 0.0001643223203872131 -0.0011770437200977037 -0.000165125390400404 -0.0002826250702459383 -0.000165125390400404 -0.0019999362295026195" free_energy=-134.15843492 pbc="T T T" +C 7.99880920 10.81188380 11.12412400 0.83379940 -2.94665950 9.50323742 +C 7.55121560 9.43094420 11.69713900 1.80660811 1.83408966 -1.81859250 +C 11.37020660 8.86693880 8.31208940 2.10669298 0.20812949 1.86822230 +C 9.97937840 9.17555660 8.38016440 -2.40324384 2.71017155 -0.13338824 +C 11.73513200 7.63922060 9.07873600 1.99579873 1.10136856 0.76860314 +C 9.53243300 10.49128240 7.67018860 -0.73178185 -2.27664792 0.46452709 +H 7.42661760 11.56332880 11.59325820 -0.74620829 1.28514533 0.43595555 +H 7.98997420 10.88628380 10.19173500 0.15769363 0.60455126 -8.24462007 +H 8.19685620 8.67100380 11.32561980 0.66720429 -0.93888756 -0.45794782 +H 7.56567220 9.37443800 12.73447520 0.08924724 0.21306377 2.17877757 +H 6.59311480 9.25161220 11.36131120 -2.46751533 -0.57350798 -0.83692219 +H 11.64888740 8.72567620 7.32854620 0.75482195 -0.34817677 -2.83155275 +H 9.40498960 8.41324300 7.97592080 -1.14525948 -2.01264185 -1.05894351 +H 9.64531800 9.23039660 9.39403020 -0.12210143 0.09729039 1.25827683 +H 11.50764700 7.74253660 10.11670900 -0.27223664 0.31584000 1.15843167 +H 11.23641100 6.81073620 8.75718660 -1.69372006 -2.58126774 -1.20831065 +H 12.80584840 7.37151340 9.02444220 0.01936043 0.27146579 -0.15059736 +H 9.81020060 10.46835360 6.65207540 0.36009242 -0.05376918 -1.59101353 +H 10.00726360 11.28884780 8.10653380 1.30173712 2.26244593 1.19489371 +H 8.45813460 10.66772720 7.72330460 -0.34345443 -0.19078284 0.07159461 +H 12.95579680 9.78806460 8.93568700 4.87255782 -1.25530778 0.64742909 +N 9.46287460 11.11338900 11.63540700 -5.20778172 5.08444074 -4.64854317 +O 9.78543660 12.26679860 11.31507780 0.70119243 0.75648984 0.11801218 +O 10.09011900 10.32347720 12.17517800 4.17221526 -5.30086285 3.78390406 +O 12.09454680 9.99857780 8.81743500 -4.70571869 1.73401967 -0.47143342 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=3.0 energy=-134.527979 stress="-0.002006181027903812 0.00029807992065290285 0.00022005711818710372 0.00029807992065290285 -0.0008656021015382927 -0.000702739738792224 0.00022005711818710372 -0.000702739738792224 -0.0011137865868426982" free_energy=-134.527979 pbc="T T T" +C 7.86465320 10.97889760 11.12112940 1.33426752 -4.00613319 1.22368875 +C 7.47202020 9.57429500 11.63817380 -1.16718683 4.68577530 -0.18281401 +C 11.39162700 8.83177080 8.92914360 0.23197949 -0.06849287 -1.82834803 +C 11.27524180 9.02685860 7.38776420 -3.46057425 2.60596730 2.38403586 +C 11.69388280 7.41320560 9.30215760 0.11627055 2.26737121 1.62952701 +C 11.04887060 10.51216160 6.93433600 0.53086146 -1.75004004 4.81470351 +H 7.19641600 11.70819140 11.26029880 -3.01015242 2.76241730 0.52551717 +H 8.14187720 10.90813200 10.13103520 0.49986185 -0.16682024 -2.78741125 +H 8.11511480 8.86856200 11.40288000 3.30431591 -3.41258345 -1.27681875 +H 7.31851860 9.63287220 12.65469320 -0.13751347 0.02255357 2.71416148 +H 6.54317140 9.39193020 11.24111480 -2.48698387 -0.79445047 -1.30550813 +H 12.16752340 9.47053940 9.24262540 1.71730321 1.03746839 0.61703056 +H 12.07168360 8.63107980 6.94002160 3.53318306 -1.72665616 -1.99734056 +H 10.39706240 8.48031740 7.10509660 -0.76309079 -0.74459570 -0.43964857 +H 10.93239420 6.82337380 8.99286400 -2.66386826 -2.20539206 -1.12493967 +H 12.57329780 7.10050360 8.87996020 2.54803964 -0.95169701 -1.18093008 +H 11.76874680 7.31758140 10.37314200 0.12976080 -0.05876451 0.79783082 +H 11.88681820 11.07793380 7.28186380 0.95703516 0.74341098 0.09637895 +H 10.19658260 10.93353640 7.45659560 -0.53039124 0.04994893 0.06985021 +H 10.94839580 10.59555940 5.95051080 -0.46905503 0.36081202 -4.46430306 +H 10.32470640 9.48560880 10.45849080 0.15348221 -0.05800265 -0.16540672 +N 9.05352380 11.44180200 11.75642100 3.71353723 0.28634808 1.97167827 +O 9.20201320 12.62946980 12.01700880 -1.06064527 1.52417355 -0.22929322 +O 10.00272480 10.66531020 12.07198860 -0.94875375 -0.96040890 -0.73841680 +O 10.22119200 9.29039380 9.50070000 -2.07168289 0.55779064 0.87677625 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=3.0 energy=-133.35132755 stress="-0.0017979531174045205 0.00030133972979766004 -0.001013989518327142 0.00030133972979766004 -0.0015932271429135063 0.0010270763588962738 -0.001013989518327142 0.0010270763588962738 -0.002564797786119337" free_energy=-133.35132755 pbc="T T T" +C 7.74072860 10.92843840 11.19986980 0.30401287 -2.49865391 1.95834592 +C 7.33055920 9.53302260 11.67615440 2.86073633 2.16351119 -1.04601713 +C 11.36183820 8.93402020 8.88467020 1.02208848 0.08946850 0.73162023 +C 10.30257060 9.20805420 7.81470240 1.54597185 -2.86358649 0.92814584 +C 11.11824220 9.57122620 10.28147260 -3.48567736 2.40855523 -6.48849014 +C 10.52328100 8.39861460 6.54092900 1.60352636 8.09358787 -0.52104171 +H 6.96358140 11.58961660 11.26169700 -2.27273253 2.03482338 0.37378271 +H 8.02441460 10.91496780 10.22488280 1.15969546 0.02981043 -3.15487760 +H 8.11235020 8.82891560 11.54241160 0.98588654 -0.84831435 -0.16649747 +H 7.07915180 9.56508680 12.65438040 -0.77870216 0.03609577 3.52069053 +H 6.51804840 9.22897360 11.16524140 -3.00115959 -1.11350255 -2.10869011 +H 11.43312040 7.84183460 9.03420400 0.00943045 -0.22434790 -0.05402063 +H 9.37279320 8.96205760 8.24695700 -1.60691295 -0.53771075 0.71514201 +H 10.28255600 10.21560300 7.68486000 0.03174656 3.34177051 -0.89532934 +H 10.97136120 10.65911260 10.12575480 0.26862874 -0.10987608 0.16602923 +H 10.21075300 9.21845440 10.61219460 -2.36192094 -1.06682311 1.17619976 +H 11.80789660 9.40425560 10.92224420 4.99872191 -1.26220196 4.42589715 +H 10.47285540 7.46218260 6.66654940 -0.39964064 -7.41013654 1.00682511 +H 11.50414240 8.70978640 6.13011360 -0.05255239 -0.41355820 0.09517578 +H 9.82815380 8.75428620 5.82270080 -1.06884171 0.07953804 -1.02414150 +H 13.24453500 9.34697840 8.98899640 6.14771069 -0.64538684 6.39587704 +N 8.86433280 11.53164120 11.97390440 -3.13147905 3.48238172 -7.48112296 +O 9.32583300 12.56765520 11.50374200 0.54630098 1.61874956 -0.94549523 +O 9.21157580 11.02195720 12.91886360 3.29726454 -4.90657197 9.04799705 +O 12.64494640 9.40304760 8.38103120 -6.62210245 0.52237845 -6.65600454 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=3.0 energy=-134.58684758 stress="-0.0017322594987150622 -0.00038729122741172384 1.368505801130212e-05 -0.00038729122741172384 -0.0012128871591133882 0.00010469549850018633 1.368505801130212e-05 0.00010469549850018633 -0.001923496061539834" free_energy=-134.58684758 pbc="T T T" +C 8.19046320 10.84783940 11.17682220 3.17796925 -5.09993505 1.12479362 +C 7.73206340 9.57719120 11.82922840 0.96222051 1.87319495 0.98454349 +C 10.47315600 9.28476180 7.98031700 -2.37345021 0.29814050 -0.50310071 +C 11.78859340 9.33710300 8.60214180 -0.07389832 -1.95244246 2.66109407 +C 9.96830560 10.66488680 7.50215660 -0.19143986 -2.33054893 1.06440032 +C 12.38970740 7.95146860 8.94482960 -2.24930618 2.59153302 2.16516187 +H 7.69453380 11.65127420 11.42154760 -2.72604914 4.57155559 1.56135488 +H 8.22074580 10.73308600 10.15365120 0.10169637 -0.15467198 -2.59010970 +H 8.28114580 8.74014220 11.56505620 1.51438955 -1.68426343 -0.80321466 +H 7.74294780 9.63687200 12.89729580 0.10280438 0.19979084 1.02104905 +H 6.76775320 9.39291520 11.56305440 -3.24233376 -0.55318641 -0.91992420 +H 10.49490940 8.59392460 7.12653440 0.02580028 -0.15245470 -0.31187753 +H 12.44476740 9.82203640 7.99652060 2.07031033 1.65074174 -2.22846549 +H 11.74700780 9.95258020 9.50137060 -0.13814551 0.16691424 0.45443321 +H 9.96714060 11.35614780 8.29320940 -0.03762172 1.11816862 1.35118710 +H 10.58492300 10.99796100 6.75485760 1.85804887 1.10935033 -2.12395180 +H 8.99887780 10.58674740 7.07804980 -1.34017119 -0.14045372 -0.39648675 +H 12.49451680 7.38547520 8.12613300 0.34226456 -2.34815699 -3.42062768 +H 11.74796100 7.45015300 9.65285220 -0.46936977 -0.40862160 0.34560811 +H 13.31541660 8.04543240 9.40423540 2.10679126 0.34457702 0.96861819 +H 8.76748400 8.46953900 8.50790880 -3.78693191 -1.37449251 -2.38903447 +N 9.67226220 11.11499020 11.53944460 -4.53184068 -1.39244909 -0.00688211 +O 10.14085900 11.95409940 10.87017520 2.99689063 4.40407445 -3.44283350 +O 10.19618020 10.53560140 12.43220000 1.67559268 -2.20360952 3.04917164 +O 9.50675180 8.73939300 8.94249800 4.22577958 1.46724506 2.38509305 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=3.0 energy=-133.11795822 stress="-0.0009430657459260312 -0.00019894458317638186 -5.972892049330795e-05 -0.00019894458317638186 -0.0028075641796308005 0.0007191901036632579 -5.972892049330795e-05 0.0007191901036632579 -0.002289391033660501" free_energy=-133.11795822 pbc="T T T" +C 7.82120140 10.83044900 11.36109860 3.76635125 -4.88062631 -0.14007793 +C 7.50922620 9.35851340 11.76334980 4.45041713 2.38190820 1.12226366 +C 10.78946080 9.24901440 7.91366420 -0.72122494 2.26679408 1.97234307 +C 11.19140280 9.69834500 9.38571680 3.77274566 3.20017096 -5.40404286 +C 9.29658120 9.44777460 7.76402860 0.55251645 -2.97229204 -0.71045585 +C 12.75418520 9.71134260 9.51291080 -2.53833461 0.87891916 -0.08924705 +H 7.18053880 11.48659900 11.68747120 -3.75192638 3.78595619 1.92963696 +H 7.92848640 10.87461820 10.33277520 0.01908482 0.36941962 -2.44650100 +H 8.28429100 8.66275300 11.42336380 0.06859098 0.09331638 -0.22709106 +H 7.50037940 9.28828600 12.82767300 -0.14263746 -0.14567478 1.11332744 +H 6.62840540 9.10013420 11.39449240 -4.23237321 -1.25489550 -1.80118150 +H 11.25101140 9.94737860 7.21302520 0.59928533 0.28396781 -0.31654102 +H 10.87906280 10.74153040 9.50136240 -0.40494895 0.04567163 0.09502034 +H 10.76299460 9.10658440 10.03376220 -2.35565968 -3.29196298 3.73774200 +H 8.76280040 8.83297200 8.46683400 -0.40239133 -0.62539220 0.64699716 +H 8.95247580 10.39501080 7.88207560 -0.68406865 3.37470957 0.50629456 +H 8.94935860 9.14408400 6.78267300 -0.12191587 -0.29104675 -0.66356528 +H 13.23478020 10.34198080 8.79970260 0.22679799 0.85025349 -0.80844783 +H 13.10820880 8.76199840 9.35537340 1.04754919 -2.70077182 -0.34548142 +H 13.02791760 10.02452640 10.47688320 0.54199646 0.54947763 1.64829176 +H 10.97840000 7.71751800 6.91839740 -2.77688869 -3.28589886 -10.23956079 +N 9.23572940 11.36023140 11.83664440 -7.44626099 -10.98987647 3.32724580 +O 9.59074720 12.30855980 11.41013620 4.92325563 13.09263489 -5.95120995 +O 9.75948400 10.65617560 12.64569420 2.37167173 -2.46795454 3.05266226 +O 11.19411480 7.95154360 7.69351520 3.23836814 1.73319265 9.99157851 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=3.0 energy=-68.01979299 stress="-0.0010686171160986648 0.0009628718456955779 -0.0003535637723368782 0.0009628718456955779 -0.0024643718044197295 0.0006690855715175344 -0.0003535637723368782 0.0006690855715175344 -0.00043732090513850044" free_energy=-68.01979299 pbc="T T T" +C 9.20431200 9.78082480 8.67582500 -2.93948924 -0.17263640 -0.02236764 +C 8.08428140 9.27974040 9.68379100 1.74841977 -0.31523762 -3.88699203 +H 8.79781980 10.64950460 8.13077160 0.59527449 0.11553378 0.33995193 +H 9.41554680 9.01881960 7.94967740 0.26742366 -0.79012791 -0.42359497 +H 8.44336700 8.40945020 10.09404520 0.90387599 -2.26128693 1.52732679 +H 7.87664320 9.97787700 10.38001520 -0.76182738 2.50012654 2.49566816 +H 7.22277740 8.98673040 9.12318380 -0.89034660 0.05168407 -0.61448355 +H 10.47839020 9.58868740 12.41897560 1.40411707 -1.98930848 0.01169251 +H 10.29300980 10.93851180 12.03447680 4.94276012 8.41129086 -5.83584451 +N 10.43962840 10.06403380 9.41380840 -11.38552735 14.18255318 -5.04799502 +O 10.54821380 11.30239580 9.65439720 0.57317811 0.46185117 0.53160773 +O 11.11357140 9.27064420 9.69110720 11.86319050 -13.78412242 5.07510866 +O 9.91798300 10.32689480 12.46600740 -6.32104914 -6.41031983 5.84992194 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=3.0 energy=-68.22443546 stress="-0.0005720745379135169 0.0005937706353029815 -0.00026988908987080886 0.0005937706353029815 -0.0036124298313066484 -0.0007733803651318391 -0.00026988908987080886 -0.0007733803651318391 -0.0004902473858392729" free_energy=-68.22443546 pbc="T T T" +C 9.26698820 9.78330840 8.78894960 -3.16803817 0.77103486 1.07270641 +C 8.13426740 9.28765840 9.75766320 2.64199235 -0.81121220 -1.60164168 +H 8.87603160 10.58814920 8.19230360 -0.19980598 0.81261747 -0.34467209 +H 9.54307000 9.02592100 8.14961800 1.05097767 -1.96595136 -1.34188940 +H 8.50501560 8.42829240 10.28334480 0.32776667 -0.54356250 0.69447564 +H 7.84675680 10.02937840 10.41022760 -0.75253057 1.83265263 1.68584249 +H 7.32434180 8.93905220 9.19014080 -1.45902800 -0.33419796 -1.08641055 +H 10.24657720 10.93804880 12.15828820 1.38272559 3.58329942 -2.39390490 +H 10.65101160 9.59088300 12.58049120 1.62873916 -1.54375512 -0.18191586 +N 10.40576220 10.29342480 9.56463860 -3.09850416 -16.02547245 -7.07787431 +O 10.40932900 11.31446800 9.88641600 0.09361117 20.52359354 6.51396978 +O 11.21358780 9.45412680 9.78636740 4.54372376 -4.28474014 1.42650621 +O 9.97837720 10.23188720 12.65073060 -2.99162949 -2.01430620 2.63480827 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=3.0 energy=-69.18509287 stress="-0.0005755143833890103 0.0002696246558536725 8.624733890512155e-05 0.0002696246558536725 -0.0012972067455098892 -0.00016482376323038656 8.624733890512155e-05 -0.00016482376323038656 -0.001119310328660614" free_energy=-69.18509287 pbc="T T T" +C 9.26872740 9.64115140 8.65272320 -2.38613663 -1.82917406 0.72754343 +C 8.16535860 9.27286260 9.69315080 1.73656082 1.40746511 -2.33493565 +H 8.86695620 10.36294000 8.01707920 -0.56172720 1.83545768 -1.17188914 +H 9.47631500 8.78597260 8.01786720 0.56052122 -0.32196047 0.05265906 +H 8.51965800 8.54099300 10.29478280 1.24235915 -2.48174827 2.26952405 +H 7.91498640 10.10227860 10.26313140 -0.56574755 1.79871948 1.24399169 +H 7.31978000 8.89709940 9.21874080 -1.72675173 -0.60987388 -1.24084070 +H 9.65609760 10.50280080 13.35725400 -0.94163143 2.18391037 3.47062218 +H 10.16033360 10.54020460 12.02912980 2.81968532 4.74220902 -5.53882817 +N 10.46795700 10.15813080 9.27479700 -1.04838848 -2.76632660 -2.40273260 +O 10.37742140 11.08567560 9.99627140 -0.32106719 4.23044351 3.26132024 +O 11.47304500 9.56407740 8.97938400 3.10069153 -1.25017966 -0.46024797 +O 9.85049340 9.99925020 12.63197580 -1.90836782 -6.93894222 2.12381359 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=3.0 energy=-69.26639675 stress="-0.0007827958688935077 0.0006940260615242152 -0.00010083001330985343 0.0006940260615242152 -0.0016154039176452825 0.00032300716617721857 -0.00010083001330985343 0.00032300716617721857 -0.0004274232884874212" free_energy=-69.26639675 pbc="T T T" +C 9.19133200 9.76820960 8.69773460 0.88951266 -2.94157821 2.86042518 +C 8.21045880 9.25529020 9.78132060 -0.15645391 3.15084410 -1.70146643 +H 8.87137180 10.58448960 8.19689300 -1.14703717 2.89722106 -1.57367329 +H 9.46344900 8.97778660 8.04640760 0.21428441 -0.96558356 -0.98465284 +H 8.57534860 8.46093460 10.30689300 1.18208864 -2.35211774 1.49225220 +H 7.97829540 10.07813340 10.46110300 -0.00384637 0.05446565 0.24653107 +H 7.30509320 8.98971500 9.28435000 -0.98387691 -0.41230764 -0.48398358 +H 10.29461400 10.83362760 11.99588900 3.45435653 4.07811477 -4.74476849 +H 10.47801800 9.88044580 13.04244560 1.89332924 -1.59342446 1.67586335 +N 10.50022160 10.12776820 9.39729160 -5.96142236 2.71972083 -1.67171364 +O 10.49872400 11.22434740 9.89440500 -0.00001790 3.57004214 1.57946928 +O 11.36024060 9.37062720 9.44912080 5.96294012 -5.72900022 0.18222543 +O 9.84316740 10.34805920 12.56639240 -5.34385697 -2.47639672 3.12349175 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=3.0 energy=-68.18334236 stress="-0.0016584796242209653 0.001076031623242121 0.00018347088965336622 0.001076031623242121 -0.0019180096626710186 6.693199027361566e-05 0.00018347088965336622 6.693199027361566e-05 -0.000660319702750215" free_energy=-68.18334236 pbc="T T T" +C 9.23241780 9.67533060 8.66098460 -0.82252500 0.44870198 3.38566056 +C 8.15781360 9.24009640 9.70823200 4.17191672 0.72509507 -0.02825701 +H 8.90279780 10.51350300 8.16557800 -0.82161978 2.16544302 -1.42125411 +H 9.50471760 8.93181960 8.01464920 0.77380726 -2.22046749 -1.75920088 +H 8.58304640 8.45013540 10.28988900 0.15457412 -0.93670655 0.56236132 +H 7.97114540 10.03253000 10.37476640 -0.41127726 1.30914206 0.89730102 +H 7.32332160 8.94072280 9.23314000 -3.13744048 -1.13675048 -1.75601148 +H 10.45442400 10.59342500 12.08501700 4.76537454 6.41394868 -6.46078676 +H 9.78795920 10.55709780 13.29971880 -0.93207261 0.98948956 2.11727736 +N 10.52683400 10.11917400 9.37836600 -14.03814279 9.18810749 -0.36845380 +O 10.44003000 11.21286960 9.95936960 -0.09680606 1.44920946 0.65834668 +O 11.37210560 9.44364820 9.36119460 14.26459964 -10.97315686 -0.19015182 +O 10.06600000 10.03084580 12.58574560 -3.87038829 -7.42205594 4.36316891 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=3.0 energy=-68.08643415 stress="-0.001419748896887661 0.0012322117139708549 -2.7564276888492222e-05 0.0012322117139708549 -0.0015631464143756406 0.00025419161952110295 -2.7564276888492222e-05 0.00025419161952110295 -0.0007234265903975424" free_energy=-68.08643415 pbc="T T T" +C 9.22484300 9.73995000 8.68980840 -2.20878231 -2.01682005 1.17192565 +C 8.13470840 9.18376400 9.69600300 -2.10152889 7.54208084 -5.03698950 +H 8.83552800 10.49560320 8.09995720 -0.78335436 1.99111508 -0.98256685 +H 9.47325400 8.95116900 8.03889980 0.75023021 -1.34200865 -0.91654014 +H 8.47694020 8.49407720 10.22306740 3.00368185 -6.33892073 4.74994347 +H 7.83499080 10.04323100 10.31144800 -0.01606444 -0.15641096 0.27111380 +H 7.24908720 8.91024160 9.13116560 -0.17612003 -0.33605511 -0.30452450 +H 9.99599920 10.78284880 12.59000680 -0.10011117 0.11169370 0.08335589 +H 10.54182500 9.57435460 12.08469480 13.08771241 -5.28705307 -8.21675705 +N 10.40878880 10.17019180 9.38138040 -3.88888420 3.53823204 -2.25811348 +O 10.53845220 11.37561480 9.50861800 0.49001287 2.45970095 0.39885743 +O 11.11334500 9.35418920 9.79801120 4.88611445 -5.34644302 2.87737471 +O 9.89589540 9.82585520 12.49129640 -12.94290641 5.18088897 8.16292058 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=3.0 energy=-67.06516821 stress="-0.0008345059668467732 -0.000721369576234925 -0.0011708785071793753 -0.000721369576234925 -0.0028116081158085517 -0.0006125879739213331 -0.0011708785071793753 -0.0006125879739213331 -0.001354182168078732" free_energy=-67.06516821 pbc="T T T" +C 9.22432560 9.79216760 8.67580480 -3.46425301 -0.32615826 -0.86474935 +C 8.18437900 9.29498220 9.74715080 3.74649397 1.28958321 -1.63211401 +H 8.74525480 10.59323320 8.08747380 0.19618054 0.08557344 0.04949822 +H 9.39685380 8.96652300 7.99503440 0.64589430 -0.28792365 -0.17577735 +H 8.61962000 8.52220360 10.26148760 1.07207523 -2.29722620 1.38494647 +H 8.04008280 10.04248800 10.42405200 -0.62872388 2.39315363 2.10937660 +H 7.30114660 9.01149200 9.35313220 -3.03061071 -0.96044804 -1.80242595 +H 10.74773660 9.62902240 11.88019540 0.39192426 -0.22348907 -0.69480380 +H 10.52436280 10.09643580 13.19056980 10.56761292 7.59692905 16.35269633 +N 10.45803360 10.32941180 9.22814660 -3.85051134 -17.58832289 1.16962166 +O 10.68644440 11.38086180 9.17232920 4.24442909 18.21361092 -0.86034038 +O 11.13238820 9.41414480 9.77145360 1.03094307 -0.49265362 0.72386570 +O 10.12563900 9.81434040 12.58526620 -10.92145444 -7.40262852 -15.75979413 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=3.0 energy=-69.17670443 stress="-0.0002893712865242678 0.0002858392602004944 0.00018839608322912811 0.0002858392602004944 -0.0013569789945595493 9.798435950314424e-05 0.00018839608322912811 9.798435950314424e-05 -0.0007729901896718528" free_energy=-69.17670443 pbc="T T T" +C 9.11908760 9.72496080 8.56178160 -2.29554336 3.67499103 5.07673306 +C 8.15047780 9.27645120 9.65512400 -0.39688923 0.66988447 -1.89771266 +H 8.76770260 10.60282780 8.12625400 -0.95963996 1.45815125 -1.42597323 +H 9.36265460 9.03648900 7.93444280 1.47045624 -4.59484837 -4.14591638 +H 8.51552800 8.44404300 10.13068480 1.02624338 -2.32170776 1.26848792 +H 7.95456780 9.99884940 10.40244600 -0.05866619 1.25368166 0.78531048 +H 7.21308260 9.01126860 9.19658420 -0.69210451 -0.16691300 -0.38638803 +H 9.98550380 9.53729160 13.26157500 -0.27876690 -1.93036069 2.53998441 +H 10.53411980 9.87089040 12.02436000 3.42083645 -1.41719294 -4.00757669 +N 10.32889840 10.19542320 9.18868240 2.89977629 -1.72779847 1.87668681 +O 10.82030480 11.27083780 8.97733800 -0.24513866 3.26745588 -1.52300581 +O 10.95927300 9.42662660 9.94928640 -0.72323306 -1.53677429 0.40058916 +O 9.94746980 10.19534280 12.61785200 -3.16733049 3.37143121 1.43878095 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=3.0 energy=-69.11513242 stress="-0.0008211931649227572 0.00017474359341244485 0.00035643682636865 0.00017474359341244485 -0.0014193234693841315 -6.754870130732593e-05 0.00035643682636865 -6.754870130732593e-05 -0.0008651296005729359" free_energy=-69.11513242 pbc="T T T" +C 9.17433780 9.74131080 8.70800660 1.08746135 0.21378238 2.26155307 +C 8.26117200 9.29144220 9.71626140 -2.14230829 1.03598737 1.94784084 +H 8.82900300 10.53579960 8.20862460 -1.43210661 3.15694431 -2.22344625 +H 9.45297520 8.99457600 8.09766600 1.05680630 -2.88754407 -2.54480625 +H 8.56142260 8.48315360 10.28535140 1.19971083 -2.01688250 1.13211200 +H 7.99231520 10.04079260 10.47457140 0.24027198 0.38396165 -0.12837412 +H 7.32411320 8.99941180 9.32558620 -1.32324128 -0.37389759 -1.00411999 +H 10.33575380 10.51055160 13.01012120 0.79254625 2.89232714 1.83332213 +H 10.71471300 9.59953940 11.99057820 6.00476558 -1.69693272 -5.66367642 +N 10.40416360 10.20247480 9.34815540 1.37570393 -1.14195675 0.71056701 +O 10.66488480 11.37609340 9.39548240 -0.16545489 2.97688167 -0.33145008 +O 11.15461280 9.36556900 9.86755880 0.09086898 -1.35307257 0.15058894 +O 10.08890860 9.75334780 12.56320420 -6.78502412 -1.18959832 3.85988912 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=3.0 energy=-68.98291847 stress="-0.001230892358805789 0.0006127909353150886 -0.00042384607363757636 0.0006127909353150886 -0.001803549628977335 -0.0005587535284050003 -0.00042384607363757636 -0.0005587535284050003 -0.0003233611284012565" free_energy=-68.98291847 pbc="T T T" +C 9.24033140 9.69839160 8.66250040 -2.85164085 -1.26990137 0.75465942 +C 8.13760120 9.24562600 9.67835940 6.57028285 3.39894968 2.83162039 +H 8.83470780 10.43657160 8.04528320 -0.53287436 1.77174232 -0.95863935 +H 9.44350920 8.89396360 8.04864920 0.84819206 -2.02337045 -1.39451552 +H 8.58830900 8.52700700 10.34215060 0.11293747 -0.67470539 0.43703419 +H 7.92573780 10.11777520 10.30229020 -0.32559741 0.12227312 0.15039866 +H 7.33602900 8.90820020 9.27713320 -5.38296207 -2.29924406 -3.11479546 +H 11.05484360 9.93370180 12.16159460 1.94586757 -0.33075143 -0.73469363 +H 9.92829420 10.85379000 12.28172980 -0.92889834 2.49897660 -0.64632351 +N 10.45552680 10.15861300 9.26901700 -4.29493607 -1.22918593 -1.82076274 +O 10.40268600 11.22453360 9.73629000 -0.20831472 7.07744106 3.08417379 +O 11.37237600 9.44840640 9.29488880 6.03513916 -4.85753377 0.06516948 +O 10.19454100 10.00059000 12.52539920 -0.98719529 -2.18469037 1.34667428 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=3.0 energy=-110.12692122 stress="-0.0011405769041165628 -9.871325542188315e-05 -0.0007304245953955192 -9.871325542188315e-05 -0.0013288835964519901 -0.0008430159774304954 -0.0007304245953955192 -0.0008430159774304954 -0.001052092414853942" free_energy=-110.12692122 pbc="T T T" +C 8.62255260 10.09406300 7.83771560 -0.89650264 -7.04496867 -4.13890965 +C 7.53805880 9.01308700 8.20424500 7.78934657 -1.38425069 -0.30886910 +C 11.08990620 9.68538620 11.53150860 -0.16534953 -1.52155950 -1.22647594 +C 10.28482520 8.47488440 11.87457540 -0.82598002 0.12369158 0.97908138 +H 8.51410900 10.94358520 8.27776300 -0.65950482 5.55334136 2.89613031 +H 8.62684460 10.19597620 6.72248240 -0.09139284 0.36146205 0.54697536 +H 7.77582460 8.03650520 7.75638860 -0.03081684 0.25210627 -0.27887041 +H 7.61189140 8.85944640 9.21565820 -0.06029773 -0.37120135 2.87870479 +H 6.67953740 9.32309660 7.96201700 -6.95826360 2.45724398 -2.03559059 +H 11.50957200 9.54421940 10.53938940 -0.07766299 0.32172984 -0.61058408 +H 11.88931220 9.75352580 12.17527240 2.04058931 0.52780545 1.79629243 +H 9.85271720 8.52680880 12.88052340 0.03202972 0.14609077 0.24713701 +H 9.46902900 8.34827160 11.20922560 -1.03046642 -0.03602529 -0.95206895 +H 10.82596560 7.54937500 11.83242020 0.87334444 -0.49874064 -0.11601832 +N 9.99146080 9.62363360 8.08989800 0.38161816 -2.04170703 1.58791507 +N 10.33951880 10.95085480 11.58903740 -2.81887686 -8.27261753 -7.19569874 +O 10.88532720 10.40307760 7.89432560 1.73027224 2.55026337 -0.90859646 +O 10.24949240 8.48881740 8.55257920 -1.18347050 -0.32416383 -0.17612722 +O 9.39295620 10.98265740 10.78063080 -1.08794474 0.48046606 -0.69924465 +O 10.64332940 11.74020540 12.31874200 3.03932910 8.72103379 7.71481779 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=3.0 energy=-109.15586944 stress="-0.0012047329582404052 -0.0004505950596380092 0.0001689709402105888 -0.0004505950596380092 -0.0037324350214360588 0.000670511019854722 0.0001689709402105888 0.000670511019854722 -0.0011552550673694115" free_energy=-109.15586944 pbc="T T T" +C 8.70313580 9.78299820 7.64182960 0.26292295 -2.20757003 4.01710023 +C 7.86209580 8.64598680 8.33041580 -2.15308839 9.92782286 1.69654993 +C 10.73162580 11.39345980 12.41598780 -1.68722461 -0.26029439 -0.14247458 +C 12.01733500 10.81411680 12.57974620 0.99774620 -2.19070295 0.50011047 +H 8.48060000 10.73613860 8.01056300 -0.84563568 1.69031849 0.56523442 +H 8.67293600 9.77346260 6.63354040 -0.04314089 -0.11698333 -3.66526544 +H 8.10808240 7.79541040 8.05979600 2.35997094 -8.28906359 -2.62447855 +H 7.89585180 8.79017500 9.40504560 0.30783769 -0.15605826 0.41401771 +H 6.82276440 8.90445360 8.06643600 -0.09008052 -0.37434396 -0.16859563 +H 10.72976940 12.27695360 11.87753320 0.03077332 2.07566175 -1.22396640 +H 10.24073000 11.56522260 13.33898640 -0.70130433 0.24853005 1.33311563 +H 12.01768640 9.86691340 13.08881580 -0.35337416 -0.76075104 0.47973895 +H 12.53870320 10.62839860 11.69827160 0.79162677 -0.29609898 -2.19865782 +H 12.66897540 11.39543140 13.12480340 1.42180178 1.85943293 1.58496136 +N 10.23373200 9.71799120 8.01995620 -12.42433814 -12.60456786 2.68838401 +N 9.78661480 10.50004900 11.67581040 0.76195998 2.93810611 -0.43435702 +O 10.84854280 10.55889700 7.74583240 11.15307230 14.91579832 -4.57114267 +O 10.54330060 8.66863500 8.53632340 1.48489897 -2.76661676 1.70063589 +O 9.13423680 10.97104460 10.76801940 -1.23263047 1.77406899 -2.01048317 +O 9.70372980 9.37957000 12.00904400 -0.04179370 -5.40668833 2.05957267 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=3.0 energy=-109.89864925 stress="-0.0017481551744285696 -0.0007504272714949855 -0.00012765043338223202 -0.0007504272714949855 -0.002109602153795203 -0.0008061304685341718 -0.00012765043338223202 -0.0008061304685341718 -0.0007005742035104349" free_energy=-109.89864925 pbc="T T T" +C 8.59108320 9.83462660 7.58062940 -4.16657087 -0.47327155 0.64121516 +C 7.70909800 8.77592740 8.29701840 -0.42905489 5.87922586 1.14948561 +C 10.74126580 9.84212640 11.20197320 0.81606457 -3.13656773 -0.19359122 +C 11.68787420 8.91899420 12.05772620 -0.69903621 3.64675851 -3.51753950 +H 8.34158160 10.84140140 7.87542400 -0.14305272 0.59822119 0.28183512 +H 8.41251520 9.79415140 6.53094440 -0.09919062 -0.10812985 -1.32261641 +H 7.90687320 7.87899380 7.99267700 1.28475106 -5.54312696 -1.82705268 +H 7.84979560 8.87352960 9.35760140 0.20313243 -0.08756978 0.84519871 +H 6.67531880 9.01249700 8.11728440 -0.74863347 0.19821987 -0.28314100 +H 9.96296780 9.19320280 10.75069460 -0.01509144 0.56655896 0.38183870 +H 11.28020660 10.27994020 10.38842540 0.68671582 0.59165159 -0.61983204 +H 12.46846160 9.50843180 12.37760100 1.99336811 1.50139353 1.20697808 +H 11.21239600 8.49178360 12.80623180 -2.45090791 -2.13021582 3.74937813 +H 12.11169620 8.22899340 11.43249320 0.95159835 -2.15283145 -1.84361038 +N 9.93544280 9.65966500 7.77872240 3.76421367 -1.53034727 0.64967908 +N 10.16760040 10.90864560 12.00760020 -6.83024130 -8.23285172 -5.39409466 +O 10.69992840 10.59144480 7.69628140 0.96096857 3.61918989 -0.46503617 +O 10.42077020 8.55772480 8.02167360 -0.65485103 -2.51965596 0.40131925 +O 8.93622440 10.84721680 12.05895560 -2.25440556 0.30475227 0.42539959 +O 10.82527740 11.66773660 12.48283900 7.83022344 9.00859640 5.73418662 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=3.0 energy=-109.61337188 stress="-0.0007881696147641104 0.0007425898521761778 -1.619968089850185e-05 0.0007425898521761778 -0.0024711578165602455 0.001299934659488448 -1.619968089850185e-05 0.001299934659488448 -0.0023923846536258236" free_energy=-109.61337188 pbc="T T T" +C 8.58401140 9.78038640 7.61568540 0.33522547 -3.74731010 1.61679886 +C 7.73532740 8.57770420 8.10607980 -1.34132819 7.67626444 2.48749154 +C 9.64277220 11.13435440 12.28622660 1.13737485 0.12601599 -0.84118356 +C 8.62991560 10.35709620 11.54680040 1.49836869 -1.50773609 3.21600323 +H 8.30802500 10.71037060 7.97050060 -0.71163024 2.07265893 1.07490352 +H 8.61310780 9.82053160 6.58647620 0.18394828 0.13972437 -2.58420848 +H 8.02867460 7.73183900 7.79419280 2.43617957 -6.44515850 -2.45180611 +H 7.69511220 8.61858020 9.18978080 0.05389964 -0.28618610 0.45583936 +H 6.74619360 8.78567140 7.77787480 -1.32428876 0.00203844 -0.46935912 +H 9.54733200 11.10989100 13.32054600 -0.45635179 -0.27718801 2.19774409 +H 9.70900080 12.14893200 11.99852780 -0.12121407 1.41888230 -0.62775121 +H 8.78127720 10.40067040 10.56933820 0.68672862 0.20330077 -4.60051569 +H 8.64578400 9.32554780 11.86873880 0.01544952 -0.66671730 0.12050115 +H 7.71507920 10.72915140 11.77347260 -3.21040998 1.24851341 0.66751303 +N 10.06212280 9.57611520 8.04380760 -4.92596217 8.22612341 -7.14608990 +N 11.03256320 10.59402220 12.03824400 -2.81198210 3.95561370 -3.21270404 +O 10.78225920 10.41303380 7.54441020 2.09023594 2.10923169 -1.33119617 +O 10.35205460 8.76888380 8.74833340 3.20719607 -9.75812901 8.31505487 +O 11.40618720 9.75344700 12.73200440 2.40107276 -5.77602678 5.06809822 +O 11.64851820 11.03228840 11.08498020 0.85748791 1.28608445 -1.95513360 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=3.0 energy=-110.72450829 stress="-0.0008876146808894941 0.0002611248688618987 -0.0004975867639373809 0.0002611248688618987 -0.001387038651762606 2.999925811924568e-05 -0.0004975867639373809 2.999925811924568e-05 -0.0015309169714230798" free_energy=-110.72450829 pbc="T T T" +C 8.68369480 9.84656480 7.77821760 -0.48399908 -0.05186997 4.79000876 +C 7.75153480 8.74620380 8.33794040 2.84512045 2.52298776 1.57451673 +C 11.25422960 11.05526820 11.54655900 -0.33017275 -1.36995054 2.61072528 +C 10.64352800 12.39092240 11.60928200 1.67480642 -0.77319901 -1.89557637 +H 8.40556180 10.82282560 8.13131120 -0.34728582 0.73884915 0.15110267 +H 8.70795880 9.84969180 6.79089120 0.16596036 -0.00121704 -4.89770231 +H 8.14327860 7.84756000 8.05788380 0.91690792 -2.88924836 -0.92540116 +H 7.78506280 8.77837360 9.42828500 -0.23412355 0.08313770 0.22489653 +H 6.80118900 8.87714000 7.97911140 -2.63888727 0.40876609 -0.96794192 +H 12.05100540 10.87909840 12.24163340 0.73244755 0.18128478 0.68528003 +H 11.58925980 10.75232020 10.62506180 0.77738247 -0.50386267 -2.71869063 +H 9.91421500 12.44764560 10.87225820 -1.78196391 0.31258518 -1.46062674 +H 10.26970040 12.60630760 12.52187020 -1.31751078 0.85270160 3.24271920 +H 11.40404500 13.09039260 11.33888380 0.74173545 0.88083110 -0.12696931 +N 10.17256100 9.76810880 8.19669480 -4.98839063 -3.04506115 -0.89075112 +N 10.25528940 9.92584720 11.92990180 2.20914285 2.97691592 -0.68196782 +O 10.79242280 10.75201800 8.24895680 3.23556495 5.49445646 0.24176588 +O 10.56552220 8.65553280 8.40519440 1.54440270 -3.24321684 0.72946227 +O 10.46598060 9.24435500 12.88368200 0.84444030 -2.08441919 2.82381239 +O 9.29808960 9.88047200 11.22306140 -3.56557763 -0.49047099 -2.50866236 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=3.0 energy=-109.00870312 stress="-0.0018083153457534213 0.0016751421879192612 0.00042262912915424816 0.0016751421879192612 -0.002744048622931947 -0.0017579994324181318 0.00042262912915424816 -0.0017579994324181318 -0.0010890365315209575" free_energy=-109.00870312 pbc="T T T" +C 8.71449300 9.94100640 7.85467620 0.84874859 -5.43780019 -2.39109254 +C 7.98524080 8.65817280 8.39707660 0.86180982 5.37810955 0.72586837 +C 11.10742760 10.61283320 12.45296520 1.05479291 1.19437295 -2.42212733 +C 11.46408580 11.95883520 11.76179720 -2.49055307 -3.25027116 -0.66285773 +H 8.49385340 10.79560640 8.30420260 -0.90453417 3.72402707 2.29109932 +H 8.54423560 10.02035780 6.77695340 -0.04283657 0.12434561 -0.25756425 +H 8.23433860 7.82839640 7.92383600 1.13514642 -3.89240197 -2.32840469 +H 8.19104520 8.63901960 9.41602660 0.64195516 -0.52622051 2.20712992 +H 6.98220840 8.90288000 8.34961840 -2.57807194 0.12179675 -0.44227985 +H 11.03371780 10.77870320 13.45484220 -0.49052193 0.44925480 3.23965253 +H 11.88716320 9.89255400 12.28852700 0.18452195 -0.71034128 -0.35826769 +H 11.52679860 11.79272160 10.71644760 0.15403695 -0.15290418 -1.38345740 +H 10.70510000 12.64107640 11.93958360 -1.71915064 1.63253929 0.42214237 +H 12.33082680 12.33217660 12.09390960 3.56807758 1.31109325 1.50531586 +N 10.25412660 9.69193740 7.94729380 -10.02536436 17.11399438 7.13979422 +N 9.79029620 10.09447620 11.99248460 7.87757633 -5.77410373 -2.30337495 +O 10.82601660 10.63768040 8.49648180 1.46733623 1.66671602 0.99240186 +O 10.67391900 8.79524700 7.56123880 8.61852716 -18.25458541 -7.85089635 +O 8.84077780 10.68090940 12.20186000 -7.66307631 4.67301098 1.60985183 +O 9.88355320 8.98211100 11.37310040 -0.49842012 0.60936778 0.26706649 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=3.0 energy=-110.45382745 stress="-0.0006195515382719534 -0.0005926351175477095 -0.0007928797072108668 -0.0005926351175477095 -0.0017858328431801318 -0.0009588880277337274 -0.0007928797072108668 -0.0009588880277337274 -0.0007141816109067019" free_energy=-110.45382745 pbc="T T T" +C 8.67540200 9.82845280 7.73194340 -0.06589682 -1.25328391 1.81018838 +C 7.77580120 8.74213480 8.36664640 4.17279772 -0.31312869 -0.12375295 +C 9.78425140 11.45697100 11.69654560 2.33686544 -0.31229442 -3.41065299 +C 11.07196400 12.28490520 11.40163540 -0.13106242 -3.04259035 0.75799634 +H 8.42244380 10.77962900 8.09366000 -0.58546817 1.72784783 0.45096499 +H 8.63897900 9.81186220 6.68449360 0.07716998 -0.07264676 -1.81173144 +H 8.14242620 7.76730840 8.02527440 -0.17880288 -0.14136109 -0.11515941 +H 7.90462920 8.74818780 9.43210480 -0.08405059 0.11928570 0.87544399 +H 6.80638800 8.88429040 8.10196620 -3.15122306 0.48007746 -0.87738395 +H 9.16467600 11.41228140 10.79427700 -0.27160450 0.16473099 0.14593779 +H 9.27783940 11.78450360 12.51731260 -1.58432686 1.07368479 2.49345241 +H 11.72124260 12.21955580 12.26783160 0.28621416 0.14780426 0.37504740 +H 11.61752640 11.86260060 10.55187760 -0.09524924 -0.00760229 -0.16261960 +H 10.80850600 13.26013140 11.21164660 -0.63162015 2.56789988 -0.50044540 +N 10.18203940 9.72642260 8.11385300 -8.07881259 -12.52082335 -5.07981078 +N 10.12759920 10.02809400 11.95887100 1.13997355 1.92810950 1.67588456 +O 10.72091140 10.61788820 8.45677600 7.43404911 12.34495868 4.81721883 +O 10.63848940 8.57561660 7.93306320 0.43737757 -0.41127909 0.05075320 +O 9.57459820 9.16773300 11.36587860 -2.82549568 -2.98616996 -3.18949836 +O 10.93937200 9.77409260 12.82800820 1.79916540 0.50678082 1.81816701 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=3.0 energy=-110.18604008 stress="-0.0020834757208810224 3.114841357195767e-05 -0.0005879887696336556 3.114841357195767e-05 -0.001630557165848266 7.395726442496346e-05 -0.0005879887696336556 7.395726442496346e-05 -0.0007825329453215799" free_energy=-110.18604008 pbc="T T T" +C 8.66485440 9.72160640 7.57020920 -0.44200819 -2.04648254 3.39175467 +C 7.89181140 8.69499840 8.45601720 -0.05180768 1.00087803 -3.97354994 +C 10.15234560 11.29977900 11.15327220 2.46487528 -1.43391771 -1.71152500 +C 9.39362080 12.11445220 12.03241840 0.43204847 0.71232556 2.10082835 +H 8.40110420 10.68041200 7.83316340 -0.90209588 2.57938235 0.37536264 +H 8.59920820 9.60325840 6.55070220 -0.38461080 -0.54170731 -2.61042790 +H 8.12537920 7.72761140 8.09872980 0.42928711 -1.42717987 -0.15907784 +H 8.05689240 8.77295400 9.45980560 0.62203510 0.43524491 2.88105877 +H 6.86103180 8.84492280 8.20354640 -1.06827179 0.16314225 0.11448733 +H 11.08570660 11.74786840 10.81591480 0.22706794 0.36752271 -0.16548169 +H 9.59696200 10.98385340 10.27756860 -0.20950344 -0.30129698 -0.25653538 +H 8.54353340 11.65468900 12.39776240 -2.14700563 -1.39558164 0.74011168 +H 9.92742060 12.43078500 12.91198920 0.71344549 0.20361347 0.63488454 +H 9.06259680 12.98855420 11.59369940 -0.68131017 2.16988100 -1.37127736 +N 10.08077320 9.67953440 7.89509300 1.38675468 2.69144266 -1.44717945 +N 10.64860020 9.98763100 11.86113900 -8.82192980 4.01362268 -5.00042864 +O 10.78804120 10.66364000 7.63103520 -0.46175767 1.88251044 -0.64389684 +O 10.59913500 8.71939080 8.34648720 0.88038990 -4.75771261 2.11054115 +O 11.67840020 9.94751700 12.29493760 10.82432925 -0.63679318 4.54555018 +O 9.76877520 9.17857660 11.88549080 -2.80993216 -3.67889423 0.44480072 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=3.0 energy=-109.12249696 stress="-0.002944274307063962 0.0003527041292849703 -0.0012497218870914637 0.0003527041292849703 -0.0014370444432339577 -0.0004085245668315772 -0.0012497218870914637 -0.0004085245668315772 -0.0012736745334487908" free_energy=-109.12249696 pbc="T T T" +C 8.62681780 9.86287400 7.81189840 -0.49141567 -3.98938654 0.65008730 +C 7.78646920 8.67264540 8.32757840 1.34558649 4.35981046 0.69119534 +C 10.44669320 11.52995020 12.13345140 -0.86381714 -1.76542298 2.08183554 +C 11.51052440 11.99234940 11.25826400 -0.92295780 -1.16084881 2.06572231 +H 8.34829840 10.77468760 8.13313000 -1.24662243 3.29400868 1.25963810 +H 8.65863400 9.85901400 6.77961020 -0.26167684 0.11814432 -2.72586804 +H 8.12129620 7.79376040 8.01989580 1.73618958 -3.99996380 -1.46731898 +H 7.75096840 8.71783680 9.37095160 0.04195248 -0.09886872 1.97755798 +H 6.84469540 8.82876960 7.98628580 -3.27907305 0.39093658 -1.19336871 +H 9.52107860 11.98939560 12.02392740 -1.86690078 1.48812793 -0.49666531 +H 10.65707420 11.54974440 13.22978120 0.26583534 -0.09003542 -0.58013450 +H 12.35790540 11.46559720 11.45622280 2.77464639 -1.76201855 0.41086518 +H 11.26170600 11.91033240 10.29742060 -0.99237924 -0.31757684 -4.24968400 +H 11.70571980 12.95401260 11.48797980 0.70380928 3.70724375 0.70166287 +N 10.00510420 9.72140100 8.14444160 3.85492081 2.00379168 1.09472230 +N 10.01178460 10.02936580 11.86594940 17.59242873 5.28337763 8.21531043 +O 10.74846360 10.75168400 8.16703520 -1.37149671 0.43712784 -0.42459139 +O 10.51906800 8.65890160 8.41685240 -0.33323802 -2.51335011 0.15623084 +O 9.07802960 9.78584700 11.39790420 -17.32891487 -4.28427495 -8.52345341 +O 10.91653120 9.25080900 12.22328180 0.64312347 -1.10082217 0.35625616 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=3.0 energy=-110.18936829 stress="-0.0008418972618177903 0.0007193385891653626 -5.301386807004393e-05 0.0007193385891653626 -0.0018878106887427627 -0.0005773734231236638 -5.301386807004393e-05 -0.0005773734231236638 -0.0010024157880908708" free_energy=-110.18936829 pbc="T T T" +C 8.58873000 9.84815300 7.76125000 -1.57090732 -1.68555335 0.19305512 +C 7.77771700 8.70274360 8.46711560 -0.28160645 0.35673848 -10.20035294 +C 10.06683340 11.31269100 11.72041040 0.22981246 1.91251019 1.51472341 +C 10.77738980 12.15454320 12.80327840 -1.26836497 -3.01277228 -1.12620510 +H 8.26006080 10.79017480 8.12402500 0.05443789 1.13240002 0.50146087 +H 8.44450420 9.84437200 6.67544320 0.03666214 -0.25407751 -0.13909602 +H 8.12930720 7.76639420 8.02420120 0.07003384 -0.30850549 0.25029832 +H 7.85939140 8.72076160 9.38947300 0.84006904 0.20385755 8.99465100 +H 6.73671800 8.79765940 8.13429640 -0.13307931 0.09547586 0.18179551 +H 10.30614860 11.69493080 10.76291860 0.45038752 0.31020000 -1.49343817 +H 9.00129560 11.38841840 11.80434080 -0.90835342 -0.14028414 0.14491556 +H 10.51767840 11.79249920 13.75520280 -0.31828114 -0.68706417 1.61397409 +H 11.80021900 12.11203140 12.69084380 2.55568785 -0.13123921 -0.28394411 +H 10.46616540 13.11675120 12.75920120 -1.12124126 3.32652034 -0.39388788 +N 10.05478360 9.67408080 7.99574900 -6.71852603 9.49151242 2.43950139 +N 10.41698580 9.91543360 11.71453700 0.19496971 -0.44485028 0.08988136 +O 10.56948500 10.66642960 8.48428980 1.75044417 2.26970508 1.34033239 +O 10.55234760 8.73052600 7.69064420 5.97252813 -11.30513738 -3.51629729 +O 11.49931220 9.57711360 12.16733840 1.27553462 -0.25264460 0.55753935 +O 9.60302120 9.14067960 11.22595780 -1.11020746 -0.87679152 -0.66890685 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=3.0 energy=-123.01253925 stress="-0.0013739103051577872 0.00038462674589041166 -0.00020432382781652433 0.00038462674589041166 -0.0024096214611297366 -0.0005086365631730981 -0.00020432382781652433 -0.0005086365631730981 -0.0008921670878496943" free_energy=-123.01253925 pbc="T T T" +C 8.41681360 9.58596240 7.50866580 3.14547257 -3.96163380 2.84834693 +C 8.05874260 8.85465960 8.83800480 -0.41893743 1.39080500 -2.72015449 +C 10.72687440 10.66821400 11.50290900 1.46336553 -3.15928600 0.90941067 +C 10.33760400 10.15319640 12.90841440 0.90422639 0.37200058 -2.50485486 +C 11.62047540 9.68195680 10.69874040 -4.58521508 -1.51763641 4.51786562 +H 7.89405660 10.41594900 7.33905400 -1.94788397 3.63195893 -0.64762240 +H 8.40137600 8.89903920 6.73305160 -0.52847784 -1.47325704 -1.88183738 +H 8.64064220 8.01655500 8.99048340 1.57245826 -1.98536874 0.23744072 +H 8.14200180 9.49597840 9.64381780 0.19081977 1.55589360 1.93114255 +H 7.05682180 8.53432800 8.74841120 -1.54749045 -0.44749943 0.00540534 +H 9.88455320 10.90030300 10.96260780 -2.44821069 0.55824780 -1.46452049 +H 11.25201760 11.53953460 11.62400080 1.52460617 2.66911341 0.36506857 +H 11.20512240 9.90990860 13.44905080 1.71034776 -0.43874514 0.85396748 +H 9.82426080 9.25215940 12.78658480 -1.05881978 -1.99400549 -0.26709798 +H 12.45572400 9.44453160 11.23116760 2.70449979 -0.66537769 1.68512392 +H 11.07231000 8.73879540 10.56193900 -0.06285665 -0.13819409 -0.12592245 +H 11.86194760 10.02656020 9.83364380 1.57001929 2.36100157 -5.76415819 +H 8.66153320 11.26255680 13.24699040 0.45060105 -0.51565426 0.17278288 +H 9.98055260 11.88394440 13.86038560 0.79791438 0.85286864 0.32145878 +N 9.94058480 9.90790120 7.58068940 -6.06688923 2.27037764 0.38248996 +N 9.56610760 10.99150260 13.68599120 -2.99289682 1.60725593 1.29471669 +O 10.11655320 11.04967680 7.89277000 1.25687740 4.01565861 1.14837246 +O 10.74875020 9.10748620 7.36636860 4.36646958 -4.98852364 -1.29742435 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=3.0 energy=-122.63324102 stress="-0.0009772689600339973 0.0004657700282927509 -0.0004409645483699721 0.0004657700282927509 -0.0031766961606633877 -0.00030770985146059125 -0.0004409645483699721 -0.00030770985146059125 -0.0007372872220605555" free_energy=-122.63324102 pbc="T T T" +C 8.43906480 9.39182820 7.45553020 1.57724848 4.69120931 6.88819857 +C 8.09335160 8.75098220 8.84449500 -1.46206706 4.83654630 -2.55473618 +C 9.89014840 10.13140940 12.51258880 2.70160568 2.41038918 2.66096982 +C 11.23477500 10.73456100 12.00342160 -0.94235658 -0.86756972 2.43879503 +C 9.70467680 10.21364580 14.03985180 0.73392260 0.88678058 -2.65098246 +H 7.93693080 10.32332180 7.31752540 -0.97867067 0.66648531 -0.26901888 +H 8.35360940 8.79263980 6.71953620 -0.38903604 -4.40959912 -5.40010316 +H 8.59201020 7.92354420 8.97806580 2.77945957 -4.66168670 0.80400720 +H 8.25078320 9.44517460 9.64335480 0.38432349 0.64827217 0.67422411 +H 7.05479420 8.58729000 8.81259980 -1.71840468 -0.57479973 0.04544366 +H 9.13510020 10.63446900 12.06665580 -2.80112249 1.88262796 -1.69312977 +H 9.82906140 9.18161940 12.21741540 -0.18749156 -4.30098664 -1.31435859 +H 12.02319440 10.22827440 12.55679200 0.52585726 -0.33296488 0.19591685 +H 11.28004780 11.73793880 12.36099240 0.05065853 1.32193134 0.35205076 +H 10.47500120 9.72456480 14.51557760 2.06462355 -1.38285752 1.30647549 +H 9.73407440 11.21461900 14.36449700 -0.01304924 1.69599053 0.49957400 +H 8.81818020 9.79975360 14.35021580 -2.48263902 -1.15070873 0.74879225 +H 10.88775340 11.22347940 10.11250560 -1.44377171 1.52038479 -1.30294455 +H 11.50472440 9.80741000 10.27207200 0.21984809 -2.40579664 -0.97000802 +N 9.94158240 9.92153860 7.51046520 -3.41709430 -10.39479436 0.84663129 +N 11.51103380 10.70255480 10.64699760 1.57053353 0.72962332 -0.33109765 +O 10.19593380 11.01007640 7.35071180 2.15747425 9.32760721 -1.21088366 +O 10.70901460 8.96268960 7.71778440 1.07014831 -0.13608398 0.23618392 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=3.0 energy=-122.49733264 stress="-0.0007304048347776265 -0.000706144819061886 -7.705194196277715e-05 -0.000706144819061886 -0.0035285383812286375 -0.00040142507489521347 -7.705194196277715e-05 -0.00040142507489521347 -0.0010459653750054271" free_energy=-122.49733264 pbc="T T T" +C 8.69787100 9.60300780 7.68079980 0.81274268 -1.36511242 3.28816037 +C 7.99460620 8.86812300 8.84152980 2.99129374 1.54038717 -1.67308727 +C 10.99547220 9.84764320 12.43541520 -2.80122525 1.14186178 -0.93079647 +C 10.03446520 10.93417500 11.77167780 -3.07215373 -8.95270858 -0.77437837 +C 12.34632400 9.87701840 11.91631640 0.33701362 0.34883783 -1.21662308 +H 8.25250320 10.48791500 7.39991840 -1.12764276 2.17766997 -0.61138054 +H 8.81962280 8.96290900 6.89384400 0.22690650 -1.80270449 -2.48104040 +H 8.53362040 8.03130780 9.14984860 1.19525863 -1.64190040 0.42527074 +H 7.90130000 9.50715340 9.63802320 -0.33263963 1.80556556 2.28974820 +H 7.08248640 8.58101380 8.54697400 -3.77619135 -1.16725856 -1.26221966 +H 10.92756300 10.05452140 13.45380640 0.25958126 0.44015777 2.40538661 +H 10.51950500 8.87590260 12.35533740 -0.23866456 -0.56131406 -0.42765818 +H 10.04929940 10.67633000 10.71848420 0.09929416 0.26173640 -0.66681400 +H 10.35385780 11.81226040 11.89834820 2.56377057 7.25072065 1.13373098 +H 12.36663340 9.65053120 10.86105260 0.03895044 -0.15730026 -0.76936950 +H 12.80014660 10.83122600 12.03865840 0.56981740 1.23607874 0.14590176 +H 12.96010980 9.18501940 12.39656120 1.33608990 -1.46905046 0.96261157 +H 8.49783300 11.19316500 13.06061920 -0.50207134 1.34543007 3.17306487 +H 8.28620800 9.91307100 12.21074920 -0.67278211 -2.57410859 -0.05569707 +N 10.15333540 9.96188240 8.05995980 -4.92435187 -12.32041607 1.25594974 +N 8.59058060 10.83161240 12.18075500 2.08177833 1.66058246 -3.00151899 +O 10.45768320 11.01354680 7.93592660 4.30927668 13.95008833 -1.62426806 +O 10.85027540 9.02699480 8.47532100 0.62594870 -1.14724281 0.41502674 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=3.0 energy=-123.3671264 stress="-0.0012774935443621723 0.0005572798269607605 -0.0005266830254823302 0.0005572798269607605 -0.001408358336219707 -0.00013866272114810278 -0.0005266830254823302 -0.00013866272114810278 -0.0010926921397254234" free_energy=-123.3671264 pbc="T T T" +C 8.73648000 9.62772320 7.71025620 0.03257143 -2.01200125 2.16001664 +C 7.82706700 8.83367000 8.67779680 4.45731123 2.35770882 -0.98969831 +C 11.01984100 9.80376560 11.95308880 0.54975017 0.86500887 0.23357344 +C 10.03509700 10.92059280 12.21758680 2.17602919 0.50319079 -0.60305088 +C 10.40628540 8.50016780 11.88420780 -1.06525260 -3.40924820 -0.65535031 +H 8.28993740 10.50329460 7.44253020 -0.97405827 2.86236866 -0.58048037 +H 8.90976420 9.06355940 6.86051100 0.52318603 -1.39987299 -2.01160439 +H 8.31370680 7.98451000 8.94558680 1.46431545 -3.02223382 0.78612380 +H 7.70928160 9.37935700 9.52624840 -0.61666258 1.87414486 2.77763199 +H 6.95865560 8.62612260 8.27958180 -4.70904602 -1.05938406 -2.36859262 +H 11.57490920 9.96717600 11.04471760 0.34092036 0.49315793 -0.76702602 +H 11.75509500 9.78181480 12.73275780 0.82041468 0.19569812 0.87341567 +H 9.50670540 10.74901720 13.10477840 -0.95479517 -0.33928477 1.75446487 +H 9.34766320 10.92776700 11.43928860 -1.76177245 -0.07442128 -1.71767505 +H 9.85190600 8.18886080 12.76274360 -0.22823809 0.12854723 0.79370670 +H 9.65504260 8.38674800 11.09309440 -0.16844250 0.30306461 -0.36814455 +H 11.07340760 7.61944740 11.69047080 0.10044404 0.69113847 0.09213729 +H 11.08586780 12.49216300 11.39790660 0.02997809 -0.03560854 -0.70468508 +H 11.28812860 12.31943260 12.94376540 1.62371263 0.19109373 1.93738972 +N 10.10417280 9.88843080 8.31021020 -6.37633958 7.20348148 -0.11408695 +N 10.60731100 12.24971400 12.25305220 -1.46510807 0.47694365 -0.88171220 +O 10.21537660 11.08740900 8.73428660 0.50173819 -0.95730396 -0.07251924 +O 10.87497180 9.04774400 8.34603060 5.69934385 -5.83618834 0.42616584 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=3.0 energy=-122.75227021 stress="-0.001153314707012357 0.0011203526232355819 -0.0008032031133730047 0.0011203526232355819 -0.0025374768843961903 -0.00011114375137435534 -0.0008032031133730047 -0.00011114375137435534 -0.0015682895364840417" free_energy=-122.75227021 pbc="T T T" +C 8.68154220 9.48760380 7.81714340 1.02612707 1.41159467 -0.33033667 +C 7.95780800 8.82919920 8.92182680 2.60167563 -4.23490824 -4.67456216 +C 10.21050440 9.77603240 12.23714320 -1.62996072 -1.53064648 1.51534666 +C 10.84035260 11.05106060 11.86554180 1.64857950 -1.77306610 -2.25655897 +C 8.75545680 9.90705360 12.79479920 1.84736890 -1.10530951 0.33834680 +H 8.21142960 10.38817160 7.46238460 -0.36540698 0.67177839 -0.07698992 +H 8.91788480 8.90798280 6.94409440 -0.05796932 -0.93874411 -0.44577223 +H 8.51189860 7.91819960 9.15726140 0.10342245 -0.23775852 0.48823570 +H 7.82410840 9.37348400 9.69498600 -0.96625870 3.97541061 5.49654499 +H 7.06671740 8.49264260 8.51585700 -2.32713598 -0.69566038 -0.64529975 +H 10.16530420 9.06524320 11.43707880 0.10772466 -0.45660452 -1.14936784 +H 10.79239240 9.23850680 12.99159700 0.34422008 0.01088388 0.37102822 +H 10.87618240 11.67034700 12.67163020 0.30809636 2.09376688 2.63190231 +H 10.24033540 11.50946740 11.14559880 -1.24416587 1.17356296 -1.45916497 +H 8.76974040 10.54614300 13.64301420 -0.09715164 0.87899086 1.10033471 +H 8.12175160 10.32768340 12.08131440 -1.32394897 0.85928731 -1.46679721 +H 8.32406260 8.95646920 13.12752780 0.10914022 -0.22120365 -0.09855301 +H 12.15599140 10.49208560 10.39660840 -0.29127980 -1.10706788 -2.50615167 +H 12.73706780 10.42986820 11.81284000 3.11213141 -2.60125114 3.05004045 +N 10.09935320 9.95440340 8.29447900 -10.61454882 6.96097904 -3.21731118 +N 12.18581680 10.93507620 11.25552840 -2.87137589 3.80188310 -0.09607316 +O 10.22478140 11.14788860 8.40832860 0.50798319 3.62652628 0.27533296 +O 10.83718840 9.17116160 8.53282000 10.07273319 -10.56244347 3.15582594 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=3.0 energy=-123.36359026 stress="-0.001383070281535842 -0.0006046698518895277 5.821109782105741e-05 -0.0006046698518895277 -0.0010230632245660592 3.112556340704781e-05 5.821109782105741e-05 3.112556340704781e-05 -0.0013565604514405858" free_energy=-123.36359026 pbc="T T T" +C 8.73247420 9.55961360 7.71772300 -0.35649391 -1.45362024 1.12512109 +C 7.94930260 8.80359820 8.80030520 2.62395181 -0.62587556 -1.31118163 +C 10.81631640 10.02891000 12.63388660 -0.11414710 -2.69467097 -1.28027943 +C 10.13625120 10.83592860 11.58211800 -0.16415076 -0.38650682 -0.02508763 +C 11.40439840 8.64955540 12.13045640 1.70766005 5.26790856 2.07988357 +H 8.26155600 10.44350940 7.45320620 -0.97981341 2.08489558 -0.47999779 +H 8.81904240 8.97516600 6.82685820 0.26077618 -0.73442779 -0.79977020 +H 8.50710540 7.90821940 9.08516700 0.10921145 -0.10518653 0.16747802 +H 7.78360720 9.40029040 9.62917180 -0.33362739 1.37216595 1.93879419 +H 7.03938300 8.49205060 8.41249240 -2.06418862 -0.59872546 -0.92966722 +H 11.55694500 10.55960880 13.10581900 2.33606742 1.63844124 1.07429879 +H 10.16149380 9.79102780 13.41944840 -1.56104833 -0.35336755 1.34194927 +H 9.40614800 10.19266380 11.12196380 -0.78705881 -0.45819238 -0.47334540 +H 10.85093800 11.02971740 10.80447340 0.53159361 0.50303378 -0.75556200 +H 10.72470440 8.09595520 11.71843040 -4.22838911 -3.39801040 -2.55026316 +H 12.16315580 8.85687900 11.44867180 1.47449632 0.34769047 -1.71616205 +H 11.87149880 8.14868820 12.90190120 0.91770953 -1.27394334 2.10743351 +H 10.20374960 12.71400200 12.30178280 0.00086722 0.27919963 -0.00858913 +H 8.94871820 11.91566200 12.71106140 -5.04509029 -1.30639305 6.34034190 +N 10.11452420 9.91588040 8.11965520 -0.86686518 -2.93487585 0.52800597 +N 9.48773060 12.05021920 12.00976880 4.93238610 1.84122528 -6.13645590 +O 10.47681780 11.03718700 7.95074660 1.15697343 3.40419736 -0.49542022 +O 10.79403660 8.99466980 8.59285320 0.44917978 -0.41496192 0.25847547 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=3.0 energy=-123.28750238 stress="-0.001275752762500927 0.0010459375191501983 0.0005449137059334127 0.0010459375191501983 -0.001582317902463304 -0.00037251937910689554 0.0005449137059334127 -0.00037251937910689554 -0.0011366700065131795" free_energy=-123.28750238 pbc="T T T" +C 8.69115520 9.35977680 7.37700300 0.82674893 0.60718116 1.58569524 +C 7.73289320 8.77249700 8.35219780 3.69622957 -5.29221108 -4.11245169 +C 10.49663920 10.79690460 12.89577240 1.22364100 1.37148161 2.52893693 +C 10.77089820 9.81196460 11.82022060 -5.35115061 3.69272123 -1.23740960 +C 11.77311400 11.61456340 13.33447440 -1.38036244 -0.98334064 -1.74214138 +H 8.27277080 10.05180840 6.73897760 -1.46188295 1.83588849 -1.59843142 +H 9.25450940 8.73155380 6.77075600 0.91180104 -1.88582789 -0.96321575 +H 8.29678140 8.08024240 8.95746120 0.17142215 -0.31682631 0.79669949 +H 7.26563600 9.42086960 8.86363060 -3.62446577 4.90988378 3.87739073 +H 7.08224060 8.14716000 7.75479580 -0.75382906 -0.21432311 -0.13769778 +H 9.71633420 11.53107340 12.69486260 -0.30610853 0.07089289 -0.69510966 +H 10.13382620 10.31553740 13.81586340 -0.09052623 -0.42746155 0.09288447 +H 11.45880080 9.16905160 12.06085080 4.06069286 -3.88384902 1.36619487 +H 11.04255520 10.38274460 10.98041320 1.10863799 0.75719996 -1.53491469 +H 12.55959660 10.95883120 13.60784520 1.07702365 -0.86011210 0.38093997 +H 12.10131900 12.21199580 12.49919560 0.37802219 0.38404880 -0.63629608 +H 11.59183360 12.28001960 14.12342860 -0.49722119 1.03791160 1.48394046 +H 8.80718220 9.76347820 11.07092420 0.32264938 0.48587889 -0.12644104 +H 9.14263640 8.63422460 12.12351200 -0.51828266 -0.98179132 1.21924975 +N 9.74768380 10.19158120 8.06900300 -1.72770166 -1.58823539 -0.89820924 +N 9.55447000 9.14341900 11.38138200 -0.02888372 -0.67188625 -1.15088702 +O 9.37567500 11.04640240 8.80215440 -2.39697993 3.50859322 2.95631491 +O 10.89904520 9.97536660 7.88554780 4.36052600 -1.55581695 -1.45504146 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=3.0 energy=-123.19398826 stress="-0.0015961406356829048 0.000296835226420001 -0.00011261410112819443 0.000296835226420001 -0.002279212143400664 3.9754062800015614e-05 -0.00011261410112819443 3.9754062800015614e-05 -0.0010193114908795453" free_energy=-123.19398826 pbc="T T T" +C 8.67467940 9.60705200 7.61238520 2.70746550 -6.95300513 3.57317190 +C 8.00980920 8.80347940 8.77510700 1.82118052 2.66947573 -0.95281791 +C 9.89990580 10.43748000 11.69199940 0.01643853 1.60156429 0.37119836 +C 11.02190640 10.30752020 12.66969380 0.30939894 -0.42442377 -1.13461733 +C 9.29670340 11.80272960 11.60100640 0.71162306 -0.06484306 1.55587295 +H 8.25822540 10.42208680 7.38476260 -3.57015807 6.50072952 -1.78930149 +H 8.82047680 8.95599820 6.80227220 -0.09841617 -1.00641871 -1.61848347 +H 8.54485360 7.95658080 9.05668480 1.21692995 -1.57445178 0.38800045 +H 7.88101000 9.45961780 9.60035460 -0.02396239 0.69842617 1.14648928 +H 7.08456120 8.55345660 8.45803740 -3.35805765 -1.11282988 -1.10153110 +H 10.19436220 10.15530340 10.73307460 1.04389069 -0.62642587 -1.95394281 +H 9.14257800 9.77823160 11.92674380 -1.97192429 -1.94008049 0.84834773 +H 10.68894500 10.51667040 13.64950320 -0.50500561 0.37798772 1.53432792 +H 11.76302280 11.03457320 12.41750480 0.82975011 0.96621030 -0.09664626 +H 8.91212400 12.15287140 12.54345880 -0.25334448 0.15325211 0.93419163 +H 9.99411760 12.52751320 11.29727380 1.43465224 1.19653123 -0.50057937 +H 8.51245920 11.91185500 10.94033800 -2.04508777 -0.17205124 -1.82429780 +H 12.03524620 8.78674140 11.81445480 1.55283973 -0.46248821 -3.29135707 +H 11.07261520 8.30197920 12.87321040 -1.57089837 -1.64074008 0.88961565 +N 10.04241580 9.91388880 8.01401480 -0.05583045 2.05384799 -0.20517064 +N 11.68145560 9.03452600 12.66494180 0.45660780 1.04388332 2.67067219 +O 10.39519500 11.08000140 8.04029500 -0.41633482 2.95141310 -0.32092182 +O 10.82101400 9.06694700 8.31968960 1.76824299 -4.23556325 0.87777900 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=3.0 energy=-122.68288162 stress="-0.0014159008379908075 0.00013523977767932238 8.447388898511133e-05 0.00013523977767932238 -0.0029190829770470213 -0.00030202684505431027 8.447388898511133e-05 -0.00030202684505431027 -0.0007639184807158559" free_energy=-122.68288162 pbc="T T T" +C 8.60689800 9.41282580 7.62415380 0.28033866 1.77275358 1.62027746 +C 7.98671620 8.74413160 8.83190540 2.60316373 -2.08853235 -2.89417977 +C 10.35817760 10.62059200 11.37772360 -1.97972217 4.44018730 4.59344891 +C 10.68594440 10.27442980 12.87158620 -2.72834557 -1.10606246 -1.23944158 +C 10.83045200 12.03858320 11.07241600 -0.32014823 -1.72040342 -0.41364774 +H 8.13916520 10.34370220 7.35942440 -0.62908696 0.67049380 -0.11950800 +H 8.65715500 8.82830840 6.76700060 0.11008798 -1.51014819 -1.65864985 +H 8.53063400 7.79890700 9.00730260 -0.02099900 0.22007861 0.27984163 +H 7.98062780 9.33174660 9.64897420 0.00561628 2.13283495 3.02530694 +H 7.03328200 8.47354480 8.55238740 -2.62947678 -0.62117827 -0.49516222 +H 10.74329120 9.96514900 10.76394500 2.19290095 -3.72076147 -3.37287811 +H 9.27160600 10.63859920 11.28400580 -0.44700745 -0.34086120 -0.11069827 +H 10.21548020 10.99305680 13.54642500 -0.12512679 0.26839688 0.06458126 +H 11.70994760 10.33152340 13.01828160 2.41677913 0.07440822 0.39033499 +H 10.41202440 12.78399740 11.66116180 -1.16777026 1.38353802 1.59426850 +H 11.86184180 12.12928480 11.18045300 2.29804424 0.06580724 0.29175180 +H 10.63078700 12.32030260 10.08221100 -0.43244365 0.35747604 -1.89046786 +H 10.61606060 8.25822260 12.70473920 1.46647916 -2.40546451 -1.95933579 +H 9.23926440 8.84605060 13.17358020 -1.53136914 -0.04322040 -0.10573447 +N 10.09219640 9.86466200 7.87553180 -7.35879641 -12.73609895 1.18369367 +N 10.22051120 8.92109880 13.26869800 0.34651986 2.76185908 2.16111604 +O 10.37521440 10.90632020 7.71096300 4.38434586 15.56636860 -2.45132358 +O 10.75978880 8.94206900 8.23352760 3.26601657 -3.42147110 1.50640603 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=3.0 energy=-123.27260709 stress="-0.0007230775152751499 0.00039134533724935006 0.0005092296438532578 0.00039134533724935006 -0.0016544385965864671 4.727986853420449e-06 0.0005092296438532578 4.727986853420449e-06 -0.0012392704426111172" free_energy=-123.27260709 pbc="T T T" +C 8.69951680 9.40560940 7.39559740 -1.56994836 1.66981235 4.76658565 +C 7.79157900 8.59825440 8.37023080 2.90677319 1.39959691 0.15403285 +C 11.29194920 10.28150720 12.11613060 0.21636032 -1.75371415 4.51131513 +C 9.91837480 10.71836760 12.41004380 -2.00759624 0.36865607 -1.30335672 +C 12.31759340 10.71337720 13.20958440 -5.62959574 2.38097473 -1.23790675 +H 8.24189320 10.34170940 7.18263100 -0.54236865 0.93260233 -0.56833955 +H 8.95957340 8.89530240 6.58940420 1.19510912 -2.47188239 -3.79953562 +H 8.33271760 7.74061260 8.69408860 0.50033854 -1.06378784 0.32032493 +H 7.53721400 9.17463040 9.24010680 -0.24837104 0.58320639 0.55488958 +H 6.94760880 8.31651600 7.87697940 -2.68996359 -0.89545459 -1.52184024 +H 11.28194760 9.19547960 12.08755060 0.13814581 -0.64859153 -0.17329866 +H 11.56781120 10.60476520 11.22273720 1.45294431 1.56543980 -4.33356809 +H 9.84314320 11.79002500 12.50583800 0.08878576 0.93509087 -0.17851338 +H 9.53438820 10.39215660 13.33340560 -0.24260565 -0.87594719 1.72414543 +H 12.32181960 11.79263880 13.26877580 0.18613566 0.74336255 -0.03825886 +H 12.00742780 10.39112080 14.14350680 -0.75592930 -0.92590584 2.18513327 +H 13.20773880 10.38744560 13.03515300 5.80537412 -2.10046808 -1.26216329 +H 8.87649080 9.39616860 11.27962120 0.13947073 -5.11402396 -0.68050993 +H 9.09163000 10.75620280 10.58866880 0.54602250 1.34355564 -2.85185117 +N 9.96141580 9.78935600 8.10141900 0.82773941 -2.28748824 -0.20753659 +N 8.85475320 10.31787340 11.40992500 0.06289130 4.08529298 3.63741000 +O 10.18207900 10.94051500 8.37774220 -0.16811100 2.74379803 0.41880376 +O 10.76156280 8.87693360 8.37663860 -0.21160117 -0.61412485 -0.11596176 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2,4-trimethylbenzene perturbation=3.0 energy=-192.45383238 stress="-0.0014473329281525366 2.6846484614488265e-05 -0.00021638283538733314 2.6846484614488265e-05 -0.001257272122092371 -3.26408645096115e-05 -0.00021638283538733314 -3.26408645096115e-05 -0.001907013758866603" free_energy=-192.45383238 pbc="T T T" +C 9.40419640 9.91658240 12.75929400 1.81554106 -0.77287492 1.27097832 +C 10.59658240 10.84633580 12.56315200 0.81582998 -1.24848353 -1.42657250 +C 8.08107860 10.60045720 12.71935800 1.67114524 -2.01166851 -1.76298104 +C 10.50851060 8.99983840 9.10108280 -1.22219307 -2.50468282 1.13909453 +C 9.02772140 8.86080900 9.05131620 4.10266551 3.85031233 -1.15700643 +C 10.53798300 11.20931680 8.15854540 -1.46672740 -0.42219612 0.00804048 +C 11.24853480 10.09804860 8.68785300 -9.98120234 0.03124046 -0.89131315 +C 8.45767920 10.00163440 8.51806940 -0.36427504 2.20272916 -0.94539514 +C 9.11349960 11.22448960 8.04522220 3.20555590 -5.48711388 2.57096135 +C 11.22684960 7.77014760 9.69442400 -1.26057637 1.65817929 -1.37279375 +C 8.29130640 7.72758560 9.51465440 0.83708464 -0.27041749 -2.23857558 +C 11.29300260 12.34812200 7.68161860 0.76765144 1.64312766 -0.68436236 +H 9.53158540 9.11901220 12.03185540 -0.40882005 -0.32938485 -0.54424923 +H 9.57666760 9.38949620 13.73342020 -0.24845953 0.23055835 -0.18729548 +H 10.56991380 11.60773340 13.25865420 -0.14220871 1.94829902 1.94523961 +H 10.49435600 11.35526920 11.60254080 0.01300493 0.05360698 -0.44760440 +H 7.97683320 11.32411840 13.40964500 -0.41201572 2.70913259 2.62687157 +H 7.96111780 10.97674680 11.75370360 -0.31782224 1.20678303 -1.91666517 +H 7.34504620 9.88101940 12.79540040 -2.05519540 -1.63850660 0.57004799 +H 12.06239800 9.64184960 11.88573700 0.43055233 -1.66095168 -1.91390335 +H 12.11941340 9.84209940 13.40064940 1.11654867 -3.23533560 6.03931035 +H 12.17781180 10.09979080 8.78103740 8.29277362 0.11754566 0.74247981 +H 7.39088680 10.05201660 8.41917580 -0.98003945 -0.20023641 0.03280514 +H 8.61590900 12.02253900 7.66363880 -1.63133452 2.31527939 -1.11169886 +H 12.24394880 7.96359020 9.73446360 2.41404838 0.34526440 0.21133426 +H 10.89194540 7.51023380 10.65738980 -0.66462910 -0.30133730 1.59946332 +H 11.09782620 6.91427300 9.07543440 -0.27067544 -1.04739041 -0.79575594 +H 8.57945680 6.87425520 8.95072540 0.44644329 -1.36672587 -0.51504052 +H 8.42360200 7.53683860 10.49524640 0.48288376 -0.79924561 3.68762715 +H 7.29904040 7.86770440 9.30485660 -2.96094252 0.37496015 -0.33677511 +H 12.08324800 12.67225800 8.34390500 0.50513016 0.04700860 0.65542975 +H 11.80805680 12.17750140 6.73945920 0.20073356 -0.37297311 -0.54902009 +H 10.70102600 13.24443140 7.49651460 -0.44296229 0.19497500 0.02161235 +N 11.97565240 10.27598580 12.61529420 -2.28751327 4.74052266 -4.32428786 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2,4-trimethylbenzene perturbation=3.0 energy=-192.43256108 stress="-0.001064404359582077 -0.000725418967491652 -0.0007553083001521726 -0.000725418967491652 -0.002208168896031865 0.0005157473397579613 -0.0007553083001521726 0.0005157473397579613 -0.0022507224317125677" free_energy=-192.43256108 pbc="T T T" +C 9.79391040 9.02909120 13.32835280 -0.64801070 0.42501810 0.51466264 +C 10.89911720 10.00003280 13.00702780 1.37880470 -3.33404365 1.22599310 +C 8.47623740 9.68720700 13.69358780 1.96633397 -0.34905938 0.39254565 +C 10.44297520 10.53432420 7.47458380 -1.05856733 0.44706914 1.06038278 +C 9.87975140 9.21307260 7.62382180 -0.70605629 1.85520178 1.58776983 +C 9.22357800 11.20127980 9.53568720 3.27038069 7.19965319 -0.55863583 +C 10.12424060 11.56856420 8.43643640 -1.85884554 -5.15726048 0.18089233 +C 9.03246020 9.00801380 8.75932000 1.80294674 0.79370140 -2.23000480 +C 8.73634240 10.00855080 9.66778740 -0.37315288 -3.55869234 -1.12034639 +C 11.30423900 10.84330200 6.28157000 2.04529842 -1.54510686 5.40181537 +C 10.14852800 8.15893400 6.61125580 -0.96691479 -0.28836966 4.20322592 +C 8.89789820 12.35903340 10.56616660 -0.64950076 -1.11409539 -6.06565520 +H 9.63011460 8.38348880 12.50532020 -0.16572579 -0.92607676 -1.34085672 +H 10.07293500 8.38006820 14.13532080 0.51547527 -0.55876986 0.84069964 +H 11.01745120 10.63568640 13.82128960 0.44628030 1.47009939 1.80827886 +H 10.63585020 10.57027180 12.22346480 -0.99604882 2.24145452 -3.17197778 +H 8.57939760 10.33227240 14.52365780 0.27065848 1.01313500 1.29671457 +H 8.11867300 10.25538000 12.91688140 -0.94389650 1.66239272 -2.22508830 +H 7.71965440 9.02311200 13.93388800 -1.61338025 -1.83578228 0.55983674 +H 12.14772080 8.82594640 11.91782940 -0.19530999 -1.81794046 -2.54564405 +H 12.50802680 8.81182460 13.47346460 0.24838321 -0.42794918 0.47810182 +H 10.54077680 12.50265100 8.31642760 0.83132874 2.26676285 -0.06813218 +H 8.63819700 8.05189020 8.86287040 -0.90614068 -1.87534580 0.36697339 +H 8.11579840 9.78588340 10.45578160 -1.60151572 -0.60324575 2.02278413 +H 11.67121440 11.79396020 6.38869440 0.97140023 2.77423635 0.02308945 +H 12.18026580 10.19067540 6.30952520 0.25210133 -0.31107533 -0.22196198 +H 10.84090860 10.73304240 5.43809300 -2.85879432 -0.71523387 -5.24580879 +H 9.81007400 8.39250920 5.70961560 -1.64487209 1.14167017 -4.25407500 +H 11.14952100 7.98871300 6.55330020 3.35402760 -0.54688069 -0.35172959 +H 9.70849420 7.23831340 6.93065060 -0.55514888 -0.92899129 0.19108284 +H 9.56616200 13.13627560 10.44672340 1.92563179 1.71111551 -0.05030922 +H 7.96385680 12.78976300 10.24766620 -0.97325951 0.20230043 0.02804078 +H 8.84407680 12.04381640 11.48874420 -0.30125789 -1.74113418 5.12536303 +N 12.20980640 9.38113480 12.69913600 -0.26265274 2.43124264 2.14197298 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2,4-trimethylbenzene perturbation=3.0 energy=-192.31873839 stress="-0.0009197162977351567 -0.0003220103846867967 0.0006657732712810286 -0.0003220103846867967 -0.002363907967967273 6.188273422095862e-05 0.0006657732712810286 6.188273422095862e-05 -0.003013110538081321" free_energy=-192.31873839 pbc="T T T" +C 9.39068240 9.66336100 12.81543880 -0.47036082 4.03861711 -3.51737205 +C 10.59083040 10.57688080 12.65617420 1.56119290 -2.48284082 0.36213797 +C 8.11021240 10.40000300 12.28649420 1.12615904 -2.03708568 6.46804275 +C 10.51685480 9.09500200 9.04060160 1.78231398 0.62681377 0.31647741 +C 11.26155780 10.29415560 8.91585700 -2.77741477 0.86117043 -1.16565558 +C 8.46764460 10.19187620 8.24042220 -0.91750266 -3.42285523 0.50142298 +C 9.22123360 9.02718960 8.73321240 -3.19004634 3.29988541 -1.60026310 +C 10.50239320 11.39729220 8.43658700 0.11975887 -1.58472884 0.47681724 +C 9.13042620 11.35282840 8.09969060 2.84795670 -1.43318012 1.18262119 +C 11.17550080 7.89812980 9.50138840 0.64577825 -0.93566154 1.65721734 +C 12.68822760 10.36284100 9.21597640 -2.40849943 2.69572743 2.02427261 +C 6.96714520 10.05463780 7.89867820 2.62210056 -1.12257818 -0.33675748 +H 9.55668820 8.87810320 12.18122320 0.41189051 -2.65174748 -1.68575676 +H 9.31896460 9.34153180 13.75782160 -0.56849456 -1.28179059 3.99253771 +H 10.49401860 11.42297120 13.21493720 -0.56034885 2.71795782 1.96754103 +H 10.69945140 10.94715400 11.66405420 0.09528693 0.04537794 -1.32837392 +H 7.90814340 11.22941680 12.94070100 -0.14716734 0.86462819 0.36487932 +H 8.17128280 10.69321820 11.37150620 0.65949170 1.86768498 -6.04858185 +H 7.29053700 9.75372620 12.40789940 -1.48793184 -1.10682773 0.00051579 +H 12.05462580 9.18155920 12.53125360 0.49552500 -1.25864416 -0.71011864 +H 11.91588880 9.75733900 13.93521140 -0.07072105 -2.50649527 9.67693063 +H 8.66126200 8.14807580 8.80663900 -0.71877404 -1.67566748 0.25278236 +H 11.00177680 12.30689120 8.31842620 0.93509825 1.67352845 -0.23069803 +H 8.65355360 12.17508220 7.75066760 -1.39881543 2.80908334 -1.12332784 +H 10.56460400 7.03567640 9.61542460 -1.20459912 -0.81455413 0.03483327 +H 11.95701280 7.54791780 8.89907480 1.58403567 -0.33675628 -1.49480758 +H 11.66565580 7.98204000 10.47284460 0.13169288 0.41437194 0.50842997 +H 12.83918620 10.23334380 10.26253700 0.31821701 -0.34975621 1.33927161 +H 13.23086660 9.69864320 8.72923700 2.71088408 -3.34127723 -2.45843964 +H 13.03258820 11.34143320 9.01656700 0.69719570 1.36036385 -0.45031942 +H 6.67611340 9.03015080 7.68479580 0.07344614 -0.43719792 -0.20229703 +H 6.39645800 10.35018020 8.70525460 -1.47700337 0.85042536 2.11927277 +H 6.71541020 10.66668460 7.07700320 -0.36510210 0.87031030 -1.26969619 +N 11.91241960 9.98660360 13.08953120 -1.05524246 3.78369857 -9.62353886 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2,4-trimethylbenzene perturbation=3.0 energy=-191.97131911 stress="-0.0015862016627923572 -0.0001832795125005484 7.636805980785412e-05 -0.0001832795125005484 -0.0017855421324095757 0.0003614817071234098 7.636805980785412e-05 0.0003614817071234098 -0.0023211818670422586" free_energy=-191.97131911 pbc="T T T" +C 9.54177560 9.68074700 12.69698380 -0.98402055 5.60989677 -5.18468203 +C 10.63813260 10.81845780 12.61807180 0.97851093 -5.25608487 2.54826110 +C 8.12418900 10.33077220 12.57673700 3.50471855 1.10734857 1.01435850 +C 10.10274960 10.87748920 8.56110540 -1.51786463 -0.22085804 -0.14556360 +C 8.82512040 10.22214300 8.28108740 1.18945622 3.37445338 -0.33305152 +C 10.89778220 8.65698180 9.20119720 1.98123012 1.92836820 0.61281699 +C 11.11684800 10.07252560 9.01677560 -1.65861471 -2.19401359 -0.18131973 +C 8.58946960 8.90094620 8.44177600 4.58869582 2.19295398 1.01017444 +C 9.64699300 8.18190620 8.90203760 1.34188758 -1.67660249 0.71374646 +C 10.29114760 12.39757620 8.39308340 2.90903841 -4.31502481 -3.66028393 +C 7.76799020 11.09846920 7.77948040 0.46255614 1.59746569 -1.50000835 +C 12.08190920 7.81446740 9.80520660 -2.33320465 1.12463878 -7.74865170 +H 9.67297160 9.13609480 11.79547320 0.22984951 -1.12105937 -1.03988788 +H 9.63369640 9.09481600 13.46825560 0.63147222 -3.19553112 4.65932350 +H 10.53486000 11.36481900 13.48161600 -0.33680158 1.85483934 2.30154491 +H 10.53691980 11.42872120 11.82865600 -0.45713759 2.11054872 -3.27679200 +H 7.95460760 10.95657980 13.42648580 -0.28992924 0.67950294 0.92751072 +H 8.01871000 10.94265800 11.71879380 0.10835376 0.72177747 -1.27107880 +H 7.41409360 9.62703100 12.55458600 -3.01784249 -2.92080853 -0.08975276 +H 12.17923140 9.72908260 11.83852700 0.26183052 -0.33516995 -0.36987921 +H 12.16804180 9.70486080 13.42070080 0.46620060 -2.55731932 3.51088966 +H 12.03916100 10.49333200 9.22367820 2.11088515 0.81985957 0.54410427 +H 7.72361720 8.50196040 8.24983260 -4.91007967 -2.28193716 -1.11450800 +H 9.54923140 7.14985240 9.06210320 -0.47622433 -1.81288242 0.20235631 +H 11.29754380 12.64292400 8.65865820 0.89741865 0.31471163 0.40663346 +H 10.19994620 12.64985180 7.31649180 -0.14698841 0.06364221 0.20253281 +H 9.65360560 12.92710200 8.90515640 -3.72828025 3.02199136 2.96424121 +H 7.46028320 11.89731460 8.41309160 0.01294147 0.96139146 1.18011408 +H 7.96086560 11.64681820 6.81657000 0.42446228 -0.45122702 0.38855550 +H 6.88127320 10.60544980 7.58967540 -2.17269875 -1.58879306 -0.45854059 +H 12.96596680 8.32299160 9.71730700 2.41275835 1.62921281 -0.07420655 +H 11.90267160 7.54321740 10.69523880 -1.39521728 -2.10086091 7.01866458 +H 12.19248440 6.93318440 9.16692840 0.03089618 -0.39859353 0.02522790 +N 12.02864060 10.26736700 12.67980140 -1.11825837 3.31416332 -3.78284976 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2,4-trimethylbenzene perturbation=3.0 energy=-192.43318511 stress="-0.0016069190603433378 -0.0004909944195835317 -6.901448227648486e-05 -0.0004909944195835317 -0.001717728079583272 -0.000395281725983353 -6.901448227648486e-05 -0.000395281725983353 -0.0023444493642183098" free_energy=-192.43318511 pbc="T T T" +C 9.74685660 9.80991600 13.09067880 -2.66790881 -0.48195764 0.95887060 +C 10.93129960 10.58901480 12.86535560 3.01389614 1.11123450 -0.84247306 +C 8.48573720 10.67031740 13.43504360 0.65853278 -3.10516375 -4.85641661 +C 10.33003940 10.67506000 8.73356160 5.38753339 0.98141022 -4.51015304 +C 10.67842060 9.83809660 7.54532120 0.48442907 2.75152430 2.13621086 +C 8.53083760 9.19987480 9.19467960 -1.14954455 0.99174599 2.49051322 +C 9.29874920 10.34943900 9.47111520 -2.42640843 -1.22960539 1.35744262 +C 9.87892040 8.73891500 7.37033340 4.94736295 1.56026452 -3.94026664 +C 8.88463280 8.42857720 8.12327720 -4.54894369 -1.55758219 3.36775022 +C 11.26919020 11.91158420 8.99703360 -4.11560350 -1.54033452 -0.53423062 +C 11.85068000 10.26664580 6.63352600 -2.08512189 -3.41009839 2.09172347 +C 7.34244200 8.90569220 10.16241360 2.02393374 0.26324163 -4.02015031 +H 9.54198840 9.17785940 12.24288840 -0.26547536 -0.33286604 -0.80730907 +H 9.88638440 9.11093220 13.89925880 0.26517831 -0.57223010 0.76649196 +H 11.22918420 11.15815500 13.76237420 0.12250757 -0.13937200 0.08774512 +H 10.75809680 11.36430440 12.12332060 -0.25574542 0.41788465 -0.42910126 +H 8.61082580 11.23131260 14.22527420 0.76586692 3.13623223 4.39551374 +H 8.25558040 11.28068780 12.56615520 -0.06264256 0.54683163 -0.28302793 +H 7.63155880 10.04776720 13.55347820 -0.94932803 -0.81641621 0.34748014 +H 11.96491360 9.41963540 11.58175940 -1.59573941 -3.66824821 -6.45405322 +H 12.41034500 9.17484120 13.08465540 0.08453186 0.05640832 -0.46092589 +H 9.06438680 10.98983960 10.28952860 -0.47651859 0.42867354 0.93598198 +H 10.15915860 8.17134380 6.52278340 0.03618270 -1.12022986 -1.08554034 +H 8.29775320 7.56095540 7.93367740 -0.54538383 -0.93983967 -0.26420819 +H 10.86478360 12.41692780 9.82649080 -0.40557641 0.88613538 1.51840946 +H 12.23606980 11.66908240 9.16978580 3.27811560 -1.08825565 0.65286382 +H 11.23635360 12.60314880 8.19968620 -0.08136856 0.86817981 -1.38051231 +H 11.72261120 11.17439860 6.23050400 -0.75493281 3.73906041 -1.57093979 +H 12.76392720 10.27973800 7.13879660 1.76153703 -0.02835991 1.21156965 +H 11.93903740 9.56171280 5.85395940 0.15490587 -1.05838114 -1.27547374 +H 7.59142700 8.88720380 11.14051880 1.07521523 -0.07087803 3.38503418 +H 6.59931740 9.61129700 10.00148140 -1.63144345 1.80039525 -0.21420330 +H 6.92981620 8.00437100 9.85911940 -0.96401088 -2.23556828 -0.36003334 +N 12.14332140 9.85009000 12.35316460 0.92196704 3.85616464 7.58541762 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=3.0 energy=-120.26529972 stress="-0.0010876774241842689 -0.000599679066294362 0.0005985900352990597 -0.000599679066294362 -0.0024010888937320337 0.00015936881532605622 0.0005985900352990597 0.00015936881532605622 -0.001589811439595312" free_energy=-120.26529972 pbc="T T T" +C 7.74315740 8.40984440 8.90028140 2.39187859 1.17631977 0.84273331 +C 8.77892540 9.23369840 9.78181040 -1.19065973 -9.50272940 2.61495945 +C 6.45452600 9.09895400 8.73985800 0.50050016 -1.85522675 2.97895008 +C 11.55186220 12.17895920 10.55868760 -0.99028459 -3.58870074 1.81597725 +C 12.19671900 11.09988320 11.47226800 -2.19494936 2.51306324 0.46740718 +H 8.23950080 8.24831100 7.97425060 0.50782328 -0.03152573 -1.52838063 +H 7.67959940 7.42202040 9.29162040 -0.40261777 -1.08699295 0.81186661 +H 8.34227360 9.26201860 10.75667040 -0.51455973 0.50284738 1.04152987 +H 8.90721240 10.10131860 9.44202980 1.49216960 7.23820340 -2.85565927 +H 5.98077040 9.17801900 9.70698180 -0.39016757 0.32035016 0.70358268 +H 6.54911220 10.01044540 8.34178420 0.35837611 3.82931536 -1.68576494 +H 5.82511700 8.52869640 8.18410860 -2.19494496 -1.72800220 -2.06559545 +H 10.55111280 8.52283640 9.14137000 1.28738310 -0.13071922 -1.66872580 +H 10.01655700 7.64551660 10.28505860 -1.06914864 -7.18961745 2.42221984 +H 12.14962820 12.97953040 10.45896680 2.52587445 3.35554984 -0.27649569 +H 10.60839580 12.45278860 10.96962600 -0.90635967 0.58164746 0.91106894 +H 12.53146800 11.62802820 12.33422840 0.76856144 0.65757835 1.11430183 +H 13.00905300 10.69587900 10.99627200 2.60815551 -1.27385363 -1.58465722 +H 11.93433280 11.36246460 8.87950640 3.15128719 -1.10233778 -1.96080213 +H 10.97242380 9.60903220 11.25648040 -0.76779486 -1.30299913 -1.69568227 +N 10.09078860 8.49707320 10.00519240 -0.77913127 8.47781886 -1.59914184 +O 11.20726100 11.63467860 9.35295000 -3.81511387 0.15480194 -0.85089592 +O 11.32347940 10.15815480 11.94602740 -0.37627743 -0.01479076 2.04720411 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=3.0 energy=-120.66612471 stress="-0.0004067091115551498 8.825159359109779e-05 -0.00029919383654509015 8.825159359109779e-05 -0.0013444712412071166 0.0005088568634792053 -0.00029919383654509015 0.0005088568634792053 -0.0020753600363608554" free_energy=-120.66612471 pbc="T T T" +C 7.68513640 8.14469580 9.07743240 2.46851928 -0.29359731 0.18020134 +C 8.91776340 9.08363880 9.05708180 -0.14296077 -1.48620022 1.71157607 +C 6.42426780 8.82592300 9.09518760 -2.97061777 1.23966302 0.34344989 +C 12.33124660 10.88644660 10.57797940 3.13134679 6.24513826 0.03287061 +C 11.38168000 11.94193100 10.25147180 -2.59316494 1.50711269 -1.31724532 +H 7.75692540 7.49524040 8.22869080 0.09170520 -0.71794049 -0.95064711 +H 7.78123680 7.50321100 9.93619960 0.09797607 -0.59761421 0.79046113 +H 8.85985420 9.76100520 9.90112520 -0.01461107 0.35229963 0.58302350 +H 8.83737440 9.69804960 8.22468360 0.07790966 1.32805470 -2.04592244 +H 6.26957720 9.47644280 9.96107380 0.21018275 0.12887094 0.41158733 +H 6.25268980 9.48739020 8.25664400 0.14196919 0.39849806 -0.74291109 +H 5.53200580 8.17569720 9.09598240 0.18172823 -0.26469208 0.00676925 +H 10.32662320 7.87195820 8.27724480 0.35092064 -0.77559654 -1.06608818 +H 10.31840440 7.91009700 9.80678000 0.85878985 -5.16681137 7.22936328 +H 13.24421500 11.11543320 10.02772520 0.44326695 -0.36443863 -0.83340483 +H 11.99181620 10.00764140 10.38208100 -2.22225848 -5.89897857 -1.30549508 +H 11.03582840 11.90340240 9.21754040 0.13152284 -0.27105727 -0.55790111 +H 11.71199840 12.98779980 10.36023580 0.79878755 -0.02214101 0.25170878 +H 13.09391280 11.73705180 12.18909780 1.25721332 2.11114862 0.20133577 +H 10.41958240 11.65379960 11.85041440 0.78644751 -0.72467717 3.41377561 +N 10.23339740 8.42984680 9.09332160 -1.32161948 5.87363031 -6.43709349 +O 12.62383800 10.98839160 11.90847900 -0.85824600 -2.98505591 2.92682526 +O 10.15279180 11.84488520 10.99393660 -0.90480732 0.38438456 -2.82623918 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=3.0 energy=-120.94370843 stress="-0.0005147664491497741 -0.00025424987776728395 -7.296111956847248e-06 -0.00025424987776728395 -0.0014439644543338978 -0.00016736269055412248 -7.296111956847248e-06 -0.00016736269055412248 -0.0012329001461859304" free_energy=-120.94370843 pbc="T T T" +C 7.72033960 8.38647400 9.23401340 -1.59206911 2.25508193 -2.27593642 +C 8.67874740 9.60183020 9.06096560 0.87574969 -2.60795357 1.42536147 +C 6.18782540 8.78127280 9.20214340 4.45219371 3.22209309 1.85593766 +C 12.31658760 10.59455360 11.65133100 -2.19790729 0.81480854 -0.23872796 +C 12.08985720 11.68214500 10.67188140 -0.02641744 0.68691800 -1.78699012 +H 7.88261720 7.75072920 8.38449740 0.27400725 -0.79402733 -0.68358046 +H 7.93790100 7.85682320 10.09046520 0.64878995 -1.28279263 2.23734283 +H 8.52293200 10.26511120 9.89176500 0.13753969 0.65222043 0.72365276 +H 8.47035860 10.13725420 8.19959960 -0.63305345 1.15109101 -2.07362639 +H 6.03893460 9.49065500 10.04626940 -0.29831672 -0.42961428 0.00982093 +H 6.01524500 9.38270200 8.36471500 -0.48980137 0.82402700 -1.84215094 +H 5.57212600 8.00253760 9.25625500 -2.69260958 -3.39666477 0.26096717 +H 10.30158700 8.60146020 8.36118840 1.35102924 -4.93213345 -5.46527559 +H 10.36371660 8.85381380 9.88584400 0.89141300 -1.01768556 2.33955337 +H 12.66320380 10.99146800 12.56195740 0.63884558 0.77550615 1.67276281 +H 13.01519180 9.95623040 11.27790600 2.37269318 -2.08824923 -1.11477866 +H 12.93199160 12.38744780 10.69348820 0.24846100 -0.03931495 -0.09341787 +H 11.22980980 12.28747700 10.95917940 -0.62006830 0.25436034 0.28277264 +H 10.48166480 10.32584120 12.24550380 -1.03544485 0.85096685 0.60994575 +H 11.31473780 10.66362880 9.20129960 -5.43578601 -5.34649328 -0.64787199 +N 10.12103140 9.19658800 9.01334100 -3.06129437 6.22435393 3.48069387 +O 11.16211260 9.79481060 11.85870320 0.32417088 -1.41573593 -0.37723820 +O 11.93626900 11.27486820 9.28293360 5.86787533 5.63923772 1.70078332 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=3.0 energy=-120.91852458 stress="-0.0009752027334039102 -0.0003336566100515652 -0.00010932618022633427 -0.0003336566100515652 -0.0016424034565465557 0.00043832034551180994 -0.00010932618022633427 0.00043832034551180994 -0.001687853514333343" free_energy=-120.91852458 pbc="T T T" +C 7.61214000 8.19210920 9.06822960 2.89205977 -0.31831878 -0.37484420 +C 8.91505380 9.06876380 9.20259160 -1.32593287 -1.89621329 0.92829405 +C 6.33247060 8.88544640 9.17130920 1.88275455 2.47149750 0.90783259 +C 11.73246340 10.56770820 11.42457180 -4.28294660 -0.81305341 -1.70112245 +C 10.95586240 11.83313820 11.27196220 -0.80249345 0.14426943 1.62140784 +H 7.73478700 7.65597680 8.14205620 -0.20177279 -0.40221848 -0.98348491 +H 7.74010740 7.42620500 9.80032640 -0.18380386 -0.90770388 1.06520545 +H 8.80308500 9.58982560 10.10902880 -0.02024380 0.89458912 1.75801568 +H 8.85730940 9.81575860 8.48839480 0.33567341 1.63894393 -1.95404799 +H 6.27282060 9.42461980 10.11578880 -0.16944364 0.21207393 0.41529618 +H 6.24048760 9.61585960 8.40266260 -0.21311508 0.93497674 -0.95683102 +H 5.55042040 8.25784980 9.10513400 -3.04507556 -2.41707273 -0.20618079 +H 10.36850120 8.09439360 8.27163100 0.60510161 -0.64926877 -1.25429513 +H 10.23925180 7.70676140 9.74955520 0.30589858 -7.62789563 6.15360510 +H 11.08393960 9.80461420 11.85803100 -0.31029615 -0.40381678 0.45505285 +H 12.50776400 10.71135180 12.01435580 4.02155010 0.74040066 3.12739019 +H 10.67721500 12.27342940 12.24480160 -0.00645364 -0.21784845 0.25357596 +H 10.03447940 11.69224300 10.74756400 -1.28277879 -0.66922316 -0.60116317 +H 11.59310180 9.62737300 9.74249020 -2.42126452 -2.02051269 -1.46329387 +H 12.16333140 12.36407380 9.90079280 0.01662369 -0.09442695 -0.07478956 +N 10.20685000 8.39262680 9.20215060 -0.88449953 8.05780622 -5.54243726 +O 12.19499000 10.16328720 10.19780620 3.48529458 1.40241525 -0.40335932 +O 11.67257660 12.79402120 10.62667440 1.60516398 1.94060022 -1.16982622 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=3.0 energy=-120.70556559 stress="-0.0007313634556812528 -0.0002914948601402036 0.00027691264760714703 -0.0002914948601402036 -0.0013561485804948778 -0.0003460492262851525 0.00027691264760714703 -0.0003460492262851525 -0.0016932423646560304" free_energy=-120.70556559 pbc="T T T" +C 7.74518900 8.13126920 9.00389100 -0.59164661 2.40288019 3.27845756 +C 8.88738620 9.12226560 9.40452660 -0.30603734 -2.78883498 -5.86940467 +C 6.43252720 8.86628980 8.78625220 1.52988445 -2.42657657 0.78336253 +C 12.19133820 10.83079120 11.29983240 -3.46677414 2.91860032 -4.00986609 +C 10.84954140 11.57631980 11.65693200 4.69797107 2.52344293 -3.01333807 +H 7.99622000 7.59971020 8.18302200 1.14072410 -1.74783064 -3.10527659 +H 7.65751660 7.39329680 9.81036020 -0.16811132 -0.13299125 0.28350019 +H 8.66390920 9.63094360 10.21716840 -1.17442902 2.59981960 4.14735483 +H 9.01073000 9.81996040 8.54988360 -0.28029237 0.24360580 0.33161969 +H 6.15327860 9.37130060 9.63320560 -0.75314666 1.51119286 2.45774891 +H 6.49621360 9.53278020 8.02667460 0.30219619 2.30155438 -2.69365014 +H 5.66038980 8.19658560 8.57292060 -1.53331108 -1.34700621 -0.51880082 +H 10.49551280 7.94801160 8.72664860 -0.53469473 0.68989242 -0.10887629 +H 10.17679020 7.81947740 10.23425440 -0.12427177 -1.47959261 2.14422451 +H 12.33658540 10.07368000 11.91278220 0.78791876 -4.14687168 3.01406562 +H 12.99677340 11.49195980 11.33391420 1.49918091 1.41988091 0.26403516 +H 11.03875500 12.08550160 12.54623740 -0.02941700 1.11068836 1.91902266 +H 10.08549360 10.93941820 11.74028000 -3.42505876 -2.64840270 0.14965104 +H 11.48871800 9.75085400 9.81721420 -2.07099702 -2.34556739 -0.29216901 +H 10.92657800 12.26926480 9.84927260 1.74709464 -2.33902811 -4.64173159 +N 10.14460540 8.49423260 9.53342280 2.41836866 0.04907027 -1.14042900 +O 12.10728040 10.44670720 9.89512800 2.40206928 2.19232212 0.88552948 +O 10.65048980 12.61605520 10.62479140 -2.06722023 1.43975198 5.73497010 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=3.0 energy=-120.29304318 stress="-0.0003257726977312788 0.0008831705329050824 -0.0005183834910693512 0.0008831705329050824 -0.0013561932884247464 0.00012732783474155162 -0.0005183834910693512 0.00012732783474155162 -0.0015901770984074518" free_energy=-120.29304318 pbc="T T T" +C 7.54236340 8.14404360 9.07235100 1.39637367 1.76007790 -0.90897978 +C 8.75096060 9.10339560 8.77702820 1.55395468 -6.11854849 5.50720478 +C 6.32514540 8.93338000 9.20863580 -2.40738604 -0.58740690 2.28128384 +C 12.78093160 11.67125980 10.84628460 -6.85760110 5.28829278 -4.64918765 +C 11.60954860 10.84668200 10.21109460 0.45385477 1.25678424 3.89098462 +H 7.44227280 7.52222460 8.23054760 -0.10135274 -1.33556243 -1.42616991 +H 7.69835220 7.52449380 9.91973960 0.53074070 -0.64085048 1.09916132 +H 8.86104500 9.69489700 9.64417060 0.10590075 1.26937162 1.13161508 +H 8.62182040 9.65270280 7.99779220 -0.93444390 3.48391959 -5.30388863 +H 6.29221680 9.57189180 10.09274180 0.32258675 0.17223654 0.50669720 +H 6.10715500 9.58567900 8.43977240 -0.18866919 1.54480790 -2.30183008 +H 5.39067140 8.33644400 9.31068460 0.31513843 -0.15090518 -0.03141405 +H 9.99307480 7.67732700 8.07952700 -0.36627507 -4.66572743 -4.37152699 +H 10.31626940 7.94256620 9.57887800 -0.06583131 0.05196797 0.52102236 +H 13.19752140 12.26681880 10.01707540 0.51220530 -0.11239380 -0.01746300 +H 13.42075140 11.12581960 11.27123160 5.24817438 -4.45863970 3.63201872 +H 11.95628800 10.17440360 9.51113800 0.75709192 -1.88005878 -1.63985146 +H 10.89183040 11.49453540 9.75837600 -0.68345865 0.90427696 -0.66524627 +H 11.75373520 13.26110540 11.44297900 -2.44993295 3.23201863 -2.31008451 +H 10.85511320 10.70442820 12.02433400 -0.08692217 1.34886257 1.30097663 +N 10.05423380 8.35315140 8.69343760 -0.15156116 5.22177699 3.28549895 +O 12.24478220 12.61060760 11.82254020 2.89447876 -3.97472111 2.48021855 +O 10.95805620 10.12481600 11.29065760 0.20293416 -1.60957939 -2.01103974 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=3.0 energy=-119.82474916 stress="-0.0012521033973135354 -0.00018729803325313884 0.000375379176173284 -0.00018729803325313884 -0.001984567149914063 0.00015894880545244818 0.000375379176173284 0.00015894880545244818 -0.0018809713179407295" free_energy=-119.82474916 pbc="T T T" +C 7.54419820 8.14461920 9.11888540 -0.63787245 0.36677804 -1.86709195 +C 8.74443020 8.99438280 9.12618340 0.14557207 0.75981102 -0.58715948 +C 6.25745360 8.96302080 9.15464360 2.03149504 -6.22755548 6.58519041 +C 10.92587940 11.57189380 10.29967760 7.60753673 -1.48298809 1.26419123 +C 11.34516860 10.73543920 11.54420880 1.63155733 0.87456376 -2.57212516 +H 7.58050140 7.54294260 8.21081980 -0.10421614 -0.30285641 -0.53418016 +H 7.65598200 7.44744480 9.88892260 -0.29996733 -1.33076650 1.77800141 +H 8.79304640 9.58491840 9.98906180 -0.36226823 1.16890148 1.95820216 +H 8.71543380 9.72637780 8.35414440 -0.52873636 1.00805871 -1.17884748 +H 6.24207140 9.43655780 10.09873640 -0.05429419 1.23927595 1.27980164 +H 6.16216560 9.56059080 8.45532740 -0.86899569 5.89877414 -6.94703212 +H 5.44585640 8.29858880 9.23093980 -1.50883926 -1.03404238 -0.29910139 +H 10.17878600 7.93153980 8.21407820 0.31118111 -1.32339687 -3.00023917 +H 10.26926960 7.79220380 9.72011700 0.17038848 -0.48022566 1.26496939 +H 10.00916140 11.85085260 10.33823920 -6.38334184 2.12616545 0.26746598 +H 11.13519780 10.98038100 9.44644520 -0.00922212 -0.80790808 -1.17174538 +H 10.75982460 9.87604740 11.54414380 -1.12069733 -1.98713932 0.18839502 +H 11.15953200 11.29000700 12.41138960 -0.24953528 1.10474231 1.88519552 +H 11.67831900 13.28180700 10.84523860 -0.69578821 2.42672955 2.57017784 +H 13.18719280 10.98011960 11.14131160 4.64464839 6.89514220 -3.32788538 +N 10.02756820 8.45021880 9.00898560 1.68004700 0.24464161 1.55023917 +O 11.87454580 12.68858900 10.17708080 0.07890508 -2.43983326 -2.53152185 +O 12.73294620 10.32701500 11.46027140 -5.47755679 -6.69687221 3.42509974 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=3.0 energy=-120.64155214 stress="-0.0009024034312010354 -0.00012395273868173024 -6.0975587043093625e-05 -0.00012395273868173024 -0.0014954623846674471 0.0006311879457428669 -6.0975587043093625e-05 0.0006311879457428669 -0.0015050495236885683" free_energy=-120.64155214 pbc="T T T" +C 7.44867540 8.06342820 9.06264480 -1.51332009 -0.03359591 -0.76956369 +C 8.68125700 8.90931500 9.20159220 0.89379769 -6.38322165 5.88882358 +C 6.14788580 8.87233060 9.17879520 2.87168734 -0.47781800 1.45889465 +C 11.98596340 11.07617120 10.04456700 -0.55940688 1.32668143 0.59062992 +C 12.65747180 11.04816220 11.30788400 0.33393140 0.99772784 3.49182369 +H 7.42532640 7.56247880 8.09038960 0.19787864 -0.10422967 -0.43570732 +H 7.37477540 7.24698500 9.76971400 0.43992943 -0.36894523 0.64709663 +H 8.62234180 9.31031860 10.24681300 0.28755968 0.14540096 -0.44030077 +H 8.69811180 9.63101640 8.58660840 0.23021874 5.60205685 -4.84790123 +H 6.10009040 9.37916200 10.11269460 0.00364197 0.60051497 1.26612670 +H 6.10466840 9.59305280 8.46257260 -0.06241434 2.39459780 -2.41745739 +H 5.29741400 8.32678960 9.09762680 -2.70830657 -2.16526734 -0.27996872 +H 10.06874180 7.76372700 8.24097740 0.49195275 -1.53620715 -3.96835756 +H 9.96022080 7.39739940 9.73438760 -0.06073093 -2.64443769 2.39658639 +H 11.88785300 10.15071740 9.65518260 -0.19734044 -3.66548475 -1.47631665 +H 12.50842880 11.65963800 9.36909640 1.47388133 1.43772686 -1.69246894 +H 13.64200540 10.67297580 11.26982460 1.56016342 -0.67372141 -0.36822245 +H 12.14202860 10.42162880 12.06841860 -0.22266316 -0.07209380 -0.24506528 +H 10.08272720 11.04254680 10.38743360 -1.01862768 -1.10492592 0.39109446 +H 11.99265500 12.79634360 11.80788180 -1.89215895 1.02668948 -0.19892757 +N 9.96354100 8.11579580 9.10895880 -1.07091195 5.02119219 1.55025636 +O 10.74263580 11.67560300 10.15474460 -1.13569347 2.14665494 -0.22813804 +O 12.82602880 12.37942180 11.91126200 1.65693209 -1.46929482 -0.31293674 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=3.0 energy=-120.93859088 stress="-0.0008777022032051862 7.62668225298323e-05 7.984486125888175e-05 7.62668225298323e-05 -0.0011671623313703517 0.0005362994871133249 7.984486125888175e-05 0.0005362994871133249 -0.001625955781765955" free_energy=-120.93859088 pbc="T T T" +C 7.42946940 8.05252200 9.02791080 -1.10844674 4.91375075 4.64096636 +C 8.49787740 9.19627140 9.24530480 -0.95258280 -2.30663458 0.10275277 +C 5.98893720 8.63624180 9.05413460 3.10010995 -0.55334156 0.92181422 +C 11.93218320 11.82681080 10.07722880 -2.49304953 1.65824450 -3.85201713 +C 13.04140840 11.24940060 10.68292940 3.80240160 -2.29895813 1.27138340 +H 7.61351960 7.56939280 8.20805380 1.09507605 -2.97343228 -5.10195543 +H 7.53740860 7.41191640 9.86036760 0.12475505 -1.23708891 1.15245739 +H 8.21889180 9.76360600 10.09174780 -0.39662200 0.69063959 1.45764979 +H 8.38075500 9.87230300 8.44681660 0.38438684 1.06981030 -1.46475525 +H 5.77281620 9.13425960 9.95958500 -0.13112142 0.72108213 1.41139053 +H 5.85117820 9.30161840 8.28882160 -0.37366165 1.98424563 -2.27572968 +H 5.31008660 7.88646240 8.94632020 -2.22902178 -2.43712586 -0.35937142 +H 10.17398540 8.36671540 8.49392220 0.25150746 -0.07389470 0.59652653 +H 9.96406660 8.11870280 10.06166460 0.74219783 -5.17572171 5.31637397 +H 11.97735020 11.84406360 8.95040720 0.52882515 -0.10202174 0.34721513 +H 11.79361680 12.84133280 10.33067400 0.25627874 1.85422984 0.56699063 +H 13.97109820 11.79920060 10.50441300 0.17301655 0.23046246 -0.25203452 +H 13.22262420 10.21939780 10.29989500 -0.02664015 -0.03203362 -0.14193580 +H 10.56579900 10.38010480 10.00113680 0.24697620 0.19451931 0.17407539 +H 11.99960640 10.98899340 12.22884900 -2.16721640 -0.46704061 0.50010550 +N 9.87016580 8.73361540 9.40879320 -0.53792892 5.49954616 -6.38633642 +O 10.73152320 11.26844520 10.44325700 -2.20037988 -1.66820717 0.71561492 +O 12.90466780 11.18222860 12.08219420 1.91113983 0.50897018 0.65881912 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=3.0 energy=-120.36186859 stress="-0.0007653203299070384 0.00033227411578018207 0.00018963548466229127 0.00033227411578018207 -0.0019111545882320243 0.0009132947210709918 0.00018963548466229127 0.0009132947210709918 -0.002098199896539147" free_energy=-120.36186859 pbc="T T T" +C 7.38462380 8.03139060 9.12011660 -0.01199664 6.65225405 -5.98077012 +C 8.69197420 8.79649320 8.99910340 0.94859178 -1.70865833 2.21241957 +C 6.25416800 9.02839960 9.25906260 0.37676253 -1.19266806 1.03977587 +C 12.32726620 12.35615140 11.12618180 1.78618246 -5.45062207 0.06681995 +C 11.79814860 11.33034860 10.07868720 0.47837356 5.40673806 -0.42900880 +H 7.24936960 7.56612960 8.17027520 -0.20364546 -1.02655574 -0.98463380 +H 7.42278060 7.39434720 9.80916080 0.30242804 -5.40625333 5.91880121 +H 8.87595040 9.35071880 9.91748360 -0.07665018 0.25472200 0.61194313 +H 8.70094260 9.52394380 8.26532740 -0.50566718 1.77908390 -2.14754611 +H 6.33078020 9.60645080 10.14160400 0.31342807 0.78038944 1.47089169 +H 6.14074500 9.72713960 8.50094800 0.19617629 1.36781000 -2.04990377 +H 5.31759560 8.55363700 9.33138400 -1.57000204 -0.97053510 0.11681909 +H 9.86085140 7.51460440 7.99272000 0.06658370 -1.60150133 -3.40869166 +H 10.72180480 8.33807380 9.02375340 0.25153533 0.36431476 0.24613509 +H 12.19554960 13.30621560 10.87304180 -0.70669796 4.44960316 -1.38444717 +H 13.40605640 12.13361880 11.27096260 -0.06899207 0.32290824 -0.25882884 +H 12.27829380 11.55905080 9.15853060 0.79322471 0.25941187 -1.36682883 +H 10.78895260 11.58377940 9.90545040 -2.22773487 0.47250704 -0.23181203 +H 10.90818060 12.31403880 12.40229920 -3.06776732 0.98418654 0.22953844 +H 11.78159460 9.92450760 11.25727380 -0.63274417 -0.64322729 2.87886664 +N 9.82751040 7.88862620 8.86685280 -0.05148254 0.75694887 2.99504395 +O 11.78130700 12.02896980 12.35979520 2.06294820 -1.11869573 1.64287494 +O 11.97724220 10.08367780 10.36813820 1.54714575 -4.73216095 -1.18745845 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=3.0 energy=-144.89261343 stress="-0.00046689486058439935 -5.3819634415177206e-05 8.316144317064796e-05 -5.3819634415177206e-05 -0.0021392579104597058 -0.0008277780943637647 8.316144317064796e-05 -0.0008277780943637647 -0.0022216965369415034" free_energy=-144.89261343 pbc="T T T" +C 8.72854920 9.84414480 12.76981920 -0.40010267 3.29998778 -0.25355754 +C 9.91879700 10.82636400 12.58225560 0.51183779 -4.13642073 2.16257083 +C 7.38242900 10.52867160 12.45417360 0.62935123 -3.03157320 0.55447254 +C 11.37497920 10.23273440 7.30177780 -2.38516422 1.62203286 -1.38510544 +C 11.81949000 9.57191320 8.50778780 -4.43628149 -2.08393542 -0.07427888 +C 9.09455440 10.06808000 7.85451620 1.79597342 -8.00345037 0.30945928 +C 9.53752820 9.19433520 9.08678440 -1.88212544 6.31448961 0.33833829 +H 8.85995460 9.06735800 12.12745320 0.47022191 -2.64463518 -2.14986920 +H 8.73841040 9.43224480 13.74189200 -0.01933305 -0.42773985 1.57508632 +H 9.84103520 11.52369240 13.32546860 -0.23276855 2.30843401 2.19590564 +H 9.85458540 11.31213300 11.69418040 -0.01489516 1.40372169 -3.10552027 +H 7.21940900 11.28339660 13.12533200 -0.52470741 2.36622577 1.89797334 +H 7.34470700 10.91972260 11.48598620 -0.00558997 0.66566030 -1.90201918 +H 6.55513440 9.81708340 12.58843920 -0.08861863 -0.05287497 -0.14998115 +H 11.38130020 9.69705980 11.91863240 0.91094861 -2.13868350 -3.07060544 +H 11.34196300 9.61884220 13.48688040 0.10654675 -2.12357781 2.96558012 +H 11.99377260 10.08597740 6.46731200 1.15947379 -0.57896605 -1.41698119 +H 11.30998820 11.32536800 7.40364500 0.07968769 0.29439076 0.39750221 +H 8.97847400 10.99518220 8.04871580 -0.68215457 6.88526475 1.75694232 +H 8.22685300 9.62666140 7.50849620 -2.48265129 -0.70632176 -0.93008028 +H 11.92158200 8.51663380 8.29455980 0.29399763 -0.90784998 -0.01587429 +H 12.68054980 9.94418720 8.85635440 3.32556096 1.59108940 1.78357694 +H 8.85032780 9.45699220 9.91013480 -0.13574730 -0.43950148 0.05737813 +H 9.57219740 8.21806760 8.92313820 -0.04017721 -4.72155078 -1.13734647 +N 11.25336740 10.18125480 12.72623140 -1.33758339 4.53463172 -0.74039615 +O 10.74473980 9.70686220 9.50242840 3.04318357 0.50896760 1.15894207 +O 10.01850400 9.81634300 6.84800820 2.34111701 0.20218483 -0.82211256 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=3.0 energy=-144.46498579 stress="-0.002449693828412154 0.000994556305037303 0.00010768067500189552 0.000994556305037303 -0.001486633607729648 -0.0009090956896329716 0.00010768067500189552 -0.0009090956896329716 -0.0022455133243696876" free_energy=-144.46498579 pbc="T T T" +C 8.71039960 9.83954740 12.71034380 1.86904857 2.26939815 -0.63488109 +C 9.98449120 10.75845140 12.48206260 -6.16120029 0.74149924 -0.57745228 +C 7.45095760 10.51605800 12.50716380 -1.39722133 2.06888624 -1.23288833 +C 9.36001420 9.20375660 8.80394020 -6.75337406 5.45372619 1.62652050 +C 9.32600100 10.64165480 8.15357980 3.13812322 -5.72498295 -1.45303896 +C 11.51347900 8.90527760 8.32571160 0.28783719 2.04653928 -0.48481476 +C 11.60917020 10.27173200 7.59717360 -2.72468352 -0.93398909 4.90843760 +H 8.78116660 9.07354120 12.03429400 0.35700714 -2.46465463 -1.93279418 +H 8.76451460 9.43105280 13.65686780 0.22265598 -1.05458155 2.48524498 +H 9.87244140 11.53833880 13.16863940 0.00109532 1.64808413 1.67635776 +H 9.81557180 11.26418780 11.55301400 -0.07390574 0.40986087 -1.22257559 +H 7.26441200 11.35758860 13.14563500 0.18803806 0.86100117 0.86948034 +H 7.26951720 10.95031460 11.50258000 0.54396220 -0.16237711 -0.13592046 +H 6.58850960 9.93401560 12.63991120 -1.39665121 -1.48456947 0.38521024 +H 11.33073760 9.49375180 11.80447940 -0.02143445 0.30139855 -0.24852744 +H 11.34937280 9.70494580 13.33835840 0.62367183 -1.18074814 2.76016151 +H 8.32894640 8.79979100 8.72209780 0.07466216 -0.17653428 -0.05682596 +H 9.49756720 9.39230000 9.83553140 0.40662784 0.25401920 2.10732034 +H 11.86938180 9.04730640 9.33505940 0.00000944 0.13215760 1.06426793 +H 12.20028120 8.25026700 7.86935640 0.64139143 -1.48448525 -0.86175182 +H 9.05662020 10.51891700 7.14866080 -0.92071886 -0.28871886 -2.21903884 +H 8.73009720 11.26515700 8.58238800 -4.01220457 3.92829259 3.09019008 +H 12.53106140 10.70781160 7.72822320 2.30365443 1.27426627 0.52737296 +H 11.41617260 10.14568740 6.63088580 -1.03951933 -0.48785955 -4.59835968 +N 11.16952780 10.20162380 12.53163940 5.25727847 -1.95503600 -2.21421410 +O 10.58840760 11.14851160 8.20585120 3.45773908 1.39932025 -0.12134180 +O 10.19549140 8.41975420 8.29842780 5.12811102 -5.38991284 -3.50613896 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=3.0 energy=-144.49432722 stress="-0.0005992023460688362 0.0007170308660641768 -0.000247097320520332 0.0007170308660641768 -0.0010308906012966833 -0.0005176234937106381 -0.000247097320520332 -0.0005176234937106381 -0.0029076372788874494" free_energy=-144.49432722 pbc="T T T" +C 8.63979260 9.88899860 12.66066020 3.81599802 -1.42991048 0.57563289 +C 9.99267020 10.78575880 12.74969380 -3.30860322 0.75270072 -1.45277350 +C 7.36097120 10.59816960 12.63853780 0.46613839 -4.65129919 -4.02975221 +C 9.88591040 10.81393720 8.79510480 2.68172424 -0.62865105 -0.83701679 +C 9.28620820 9.48129360 8.88639860 -0.86940271 0.46891212 -2.99623982 +C 11.69688600 10.00162420 7.44483900 -5.24332900 -1.23098437 -0.03553592 +C 11.01327920 8.59092680 7.56836160 -1.88814359 4.83715960 -6.00140834 +H 8.85437740 9.22446560 11.81355440 -0.55825647 0.00614742 -0.47993714 +H 8.73793600 9.17571560 13.50184660 -0.25806747 0.09541333 0.22601772 +H 9.86322540 11.29403600 13.66940740 0.48741814 0.66847766 1.54836215 +H 9.79909620 11.59281040 12.01268720 0.34517762 -0.03865645 -0.12091932 +H 7.22706220 11.17567360 13.38613820 -1.06899494 4.17378197 5.49948788 +H 7.32013100 11.12686560 11.75313720 -0.29608876 1.71398522 -2.16309896 +H 6.56709860 9.86527000 12.55280960 -0.61355084 -0.25875545 0.24195105 +H 11.38883920 9.93888520 11.72820020 1.57713681 -3.31817567 -9.48190624 +H 11.36492900 9.44981040 13.22710500 0.42795983 0.17620157 -0.44839575 +H 9.77475800 11.39131860 9.64956140 -0.10990159 1.07865657 2.16750774 +H 9.51988940 11.40538840 8.01179100 -1.01205608 0.81685495 -1.75988637 +H 11.27620760 10.53576140 6.58450880 0.05265895 -0.14918779 -0.71288940 +H 12.68707960 9.93097760 7.39186800 4.49490450 -0.23768457 -0.21431303 +H 9.63204740 8.97479680 9.70807140 0.98340259 -1.59600711 2.40774596 +H 8.20673780 9.57092400 8.92800280 -0.58836134 -0.15978094 0.00593840 +H 11.12714460 8.11657680 6.61223320 0.39426296 -0.82173329 -0.66292767 +H 11.38315320 8.08982460 8.29264440 2.73987425 -3.73296833 5.36121945 +N 11.26433580 10.22004500 12.54691880 -0.99220510 2.12045334 10.09584086 +O 9.61416380 8.74587680 7.66841360 -0.99981009 0.13547606 0.93994209 +O 11.35029100 10.72226400 8.56993160 -0.65988508 1.20957416 2.32735426 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=3.0 energy=-144.97991489 stress="-0.00040450587755824037 8.532275295075884e-05 -0.00035736362181724334 8.532275295075884e-05 -0.0015007028930427394 0.0005123463976088497 -0.00035736362181724334 0.0005123463976088497 -0.002898279059696538" free_energy=-144.97991489 pbc="T T T" +C 8.66158640 9.81930380 12.40919220 -2.01698224 -0.53060299 1.17739575 +C 9.84588760 10.64813940 12.28017340 2.43587915 -1.78695557 2.22338664 +C 7.35831740 10.53666060 12.34073060 -1.05442986 0.16568370 -0.13247359 +C 11.89314460 10.26757560 8.51043920 0.14012917 -2.63172363 -2.56761744 +C 11.47966420 8.79897580 8.73498760 -1.36576740 1.96130592 -1.65068490 +C 9.63771620 10.84899500 8.19207500 2.94962429 0.34651346 -0.56372963 +C 9.21881140 9.49850240 8.41091280 0.59993424 -2.62916757 -0.01675279 +H 8.59478860 9.07646620 11.68281340 0.41445087 -1.58852881 -1.84596631 +H 8.63351880 9.25285860 13.32163980 0.39390527 -0.43492849 1.05172730 +H 9.91522220 11.33961540 13.09617460 0.07789168 0.71638264 0.83081696 +H 9.75818120 11.21002420 11.43739640 0.12187982 1.83557450 -2.88761754 +H 7.24575440 11.28618480 13.07206660 0.10097457 1.24418566 1.51115436 +H 7.21853980 11.08841760 11.44166700 0.05076306 0.54854895 -1.44542708 +H 6.43222500 9.96419800 12.44539060 0.12320115 -0.70489783 0.00491184 +H 11.02370440 9.25173660 11.46889000 0.15664658 -0.96667852 -0.97201399 +H 11.27542000 9.42936320 12.94708780 2.54277601 -7.74032525 12.92206799 +H 12.85059920 10.30226060 8.01177060 0.72431010 0.01112884 -0.23674918 +H 11.95471400 10.73906020 9.39806220 0.27897831 1.85879144 3.60917188 +H 9.63089360 11.42260080 9.05799380 -0.01309267 1.15375716 2.33131089 +H 9.05143420 11.36468140 7.52723100 -1.68564467 1.20561720 -2.11948111 +H 11.46568320 8.29065280 7.77132680 0.26299154 -0.37730566 -0.51677338 +H 12.10203000 8.31282940 9.41057000 1.29099555 -1.05841655 1.46532150 +H 8.27284420 9.43951820 8.90639780 -0.92311968 -0.03308245 0.58354575 +H 9.12479920 8.94941560 7.45782940 0.03063236 -0.06173603 -0.18734478 +N 11.12754640 9.85739960 12.24845800 -3.39558864 9.23276701 -12.45981919 +O 10.15738720 8.77264900 9.25319200 -0.79378177 0.00957914 0.54143794 +O 11.00468420 10.92467920 7.65699600 -1.44755680 0.25451374 -0.64979790 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=3.0 energy=-145.3450198 stress="-0.0006992108831550865 0.0003626418476321834 4.4448376711701925e-05 0.0003626418476321834 -0.001368321851373254 -0.00044949472526967986 4.4448376711701925e-05 -0.00044949472526967986 -0.002672362556296765" free_energy=-145.3450198 pbc="T T T" +C 8.79123860 9.83825660 12.67832400 -0.24333565 4.64788213 5.59607388 +C 9.89198500 10.92562380 12.80078000 0.96576787 -2.60033839 0.35943910 +C 7.46078760 10.48524800 12.61138120 -1.79227219 -0.94601918 -1.72446608 +C 11.24609880 9.34961580 7.05950660 0.13783936 -2.79453252 -1.03728230 +C 10.60492700 10.62771180 7.05509940 0.00443019 1.61088571 0.28949984 +C 10.21010180 8.79339040 9.08243720 1.84095332 1.52229909 -1.83351515 +C 9.56415480 10.13008340 9.06418860 0.37021994 -0.24370058 -0.73643430 +H 8.95593740 9.24228700 11.94124220 1.16462673 -3.92071105 -4.95358516 +H 8.82032280 9.28814340 13.60899160 0.18223197 -0.73221053 0.48738739 +H 9.76235600 11.53992880 13.66523420 -0.22981872 0.38837784 1.02914695 +H 9.80412720 11.56398620 11.99689000 -0.22640245 1.74391980 -2.20287458 +H 7.18709740 11.15401480 13.36702080 0.04580250 1.13822342 1.87490568 +H 7.32601700 11.08817040 11.71841580 0.12532174 0.23277028 -0.72896791 +H 6.60791640 9.77255520 12.57942040 0.32126739 -0.08364028 -0.02578321 +H 11.46303300 9.96030460 12.04116340 1.84281782 -4.43791054 -7.60387564 +H 11.40852100 9.80534700 13.56586120 0.34235746 -0.74632124 0.97661211 +H 12.21108900 9.30585600 6.63446880 1.50795839 0.56790405 -1.01438756 +H 10.69682480 8.56678320 6.51693960 -0.68927894 0.09186249 -0.65404382 +H 9.60947720 8.07504460 8.65570140 -1.88207266 -1.90892567 -1.41260580 +H 10.42817380 8.44521340 10.02658880 0.86773743 -0.59677794 2.54175290 +H 11.27852760 11.35906900 7.51269240 0.25596476 0.49476300 0.29940750 +H 10.41205840 10.94286380 6.06097180 -0.34691749 0.50551486 -1.32037463 +H 8.61521260 10.08201700 9.52501080 -1.51215221 0.02402535 0.57446382 +H 10.16959360 10.81674140 9.61282340 0.78830431 1.02266519 0.65317837 +N 11.28173160 10.40642600 12.78470640 -2.48467754 5.31607140 6.90925332 +O 9.38377260 10.59014220 7.73142140 -1.22663532 0.18622905 0.31578434 +O 11.45720680 8.82497500 8.30805720 -0.13003801 -0.48230573 3.34129094 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=3.0 energy=-145.45956837 stress="-4.409123131800976e-05 0.00017369894578853664 0.0006043784295869312 0.00017369894578853664 -0.0007825396549438903 0.0001855756263947601 0.0006043784295869312 0.0001855756263947601 -0.002209752460519739" free_energy=-145.45956837 pbc="T T T" +C 8.68337800 9.79561940 12.45747340 -1.98859685 5.40786436 5.63539098 +C 9.82391200 10.75724520 12.66464100 1.69299374 -0.16999217 0.25971662 +C 7.33945400 10.60116260 12.28001000 1.18803829 -2.43432423 3.47614037 +C 10.60753920 8.60997800 8.91386440 1.47769408 0.35173996 1.73971416 +C 11.34960660 9.92396240 9.29782980 0.70788090 -2.87854719 -1.19273525 +C 9.63530140 9.60860200 7.08113600 -2.00077418 3.01456670 2.73528301 +C 10.33701960 10.94406700 7.47169280 0.00755737 -1.03936134 -0.20644691 +H 8.83556980 9.23684460 11.70843760 1.21767359 -4.46555623 -6.00695945 +H 8.64072180 9.19424640 13.35436060 -0.32762328 -0.57889524 0.50263580 +H 9.68126240 11.44046300 13.49380780 -0.47340562 0.19866917 0.56218503 +H 9.91740880 11.41813000 11.81357740 0.10470946 0.36787049 -0.68415801 +H 7.16167660 11.21613320 13.17408720 0.13116753 0.25188980 -0.09916289 +H 7.33563360 11.16213960 11.43807100 -0.04971535 1.92259232 -2.88239981 +H 6.54089700 9.88471320 12.29049820 -0.84405923 -0.48978613 -0.35140476 +H 11.36563060 9.57513300 12.17343800 1.04321806 -2.37108114 -2.87328515 +H 11.19518720 9.69083320 13.66539320 0.11168640 -4.23721741 7.10667733 +H 10.44184700 8.04294700 9.83771780 -0.42170228 -0.18935456 0.12880053 +H 11.26951920 7.99527020 8.30075180 0.34799787 -0.21194721 -0.47804240 +H 10.18878740 9.08088980 6.40056000 1.65769184 -1.65399024 -2.00919322 +H 8.62041900 9.84088140 6.72131680 0.11706100 -0.09477813 -0.33416029 +H 10.80030340 10.46918680 9.98502840 -1.45341558 1.35374928 1.82016820 +H 12.34442500 9.71203400 9.68010860 0.33316506 -0.25919424 0.49555490 +H 10.53461580 11.51962020 6.56601020 0.42858402 0.20169916 -0.13962828 +H 9.69897480 11.55432380 8.13323460 -0.17652584 -0.09256578 0.08595897 +N 11.18446400 10.15556900 12.90230880 -1.80947014 6.60795759 -4.61312030 +O 11.57642280 10.63625260 8.14769180 0.05354313 1.84058804 -2.19788948 +O 9.40767140 8.87788700 8.28882360 -1.07537400 -0.35259562 -0.47963971 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=3.0 energy=-144.20726865 stress="-0.0008003256341112627 -0.00010083732835854898 0.0005759594279557222 -0.00010083732835854898 -0.0012394086233816551 0.001026527305821488 0.0005759594279557222 0.001026527305821488 -0.0027358323065601437" free_energy=-144.20726865 pbc="T T T" +C 8.70318400 9.88653300 12.83717600 -0.70447990 6.64705851 -10.98930378 +C 9.85484460 10.96302500 12.61894820 1.28579618 -6.20739996 4.78255727 +C 7.33302400 10.63971080 12.48641440 1.25874440 -3.21990704 6.08506910 +C 10.94647920 10.47459900 7.09861560 -0.40666672 -2.17057923 1.76101356 +C 11.18556200 10.79428060 8.57417100 0.82849922 -0.45418812 -1.26006864 +C 9.75020640 8.57124340 7.73738520 -1.30894580 0.86746442 2.72039882 +C 10.00361420 8.89248340 9.21304080 1.82610986 0.37143049 -2.91747492 +H 8.82850380 9.17987740 12.00717700 0.12243542 -0.44158480 0.10547297 +H 8.70855300 9.44421800 13.64480580 0.11318055 -4.20166640 8.49123587 +H 9.82700900 11.54608960 13.47823180 -0.14045202 1.79729447 1.65859044 +H 9.76723260 11.50994400 11.79750140 -0.26394906 2.15188989 -3.90675476 +H 7.18261380 11.38045240 13.26574800 -0.15621137 0.60434241 0.21811429 +H 7.29703900 11.05731320 11.60361800 0.05322238 2.11678222 -4.92317903 +H 6.53156580 9.92845620 12.63375580 -0.65525111 -0.33747933 -0.22537701 +H 11.30847360 9.83347300 11.84149140 0.68837562 -1.32049726 -2.04730262 +H 11.32446420 9.66235060 13.37525000 0.50673837 -5.45037884 6.37904865 +H 11.73424760 10.76536200 6.46867800 1.49816665 0.17094437 -0.92875834 +H 10.07662220 10.96032860 6.77221960 -1.82054249 0.89086804 -0.63324607 +H 8.81387900 8.99877240 7.45725620 -1.55625213 0.57217968 -0.29209002 +H 9.70895120 7.55580020 7.59534960 -0.34682929 -2.99998945 -0.24393769 +H 12.16962400 10.37983520 8.83612540 0.26565093 -0.22814370 0.29985212 +H 11.26050400 11.86861960 8.69153640 -0.28218888 0.56012067 0.35516826 +H 9.23539920 8.61517060 9.79576620 -3.10246991 -1.12864418 2.28066553 +H 10.88746560 8.38567820 9.52362920 1.28549993 -0.84517857 0.45582977 +N 11.21958480 10.24942320 12.71413940 -2.12011029 7.88237658 -5.63920476 +O 10.17244520 10.25845660 9.37775080 -0.45564571 1.82467821 0.88005663 +O 10.72482800 9.01089000 6.95327100 3.58757517 2.54820693 -2.46637565 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=3.0 energy=-144.92663767 stress="-7.716227311959538e-05 -0.0006204957288064804 9.563333905315217e-05 -0.0006204957288064804 -0.0018323061277315078 -0.0010938225768922667 9.563333905315217e-05 -0.0010938225768922667 -0.0022302737186464384" free_energy=-144.92663767 pbc="T T T" +C 8.80927140 9.93875620 12.79271320 -4.19506809 -1.86321501 1.08991670 +C 9.86635540 10.88235160 12.90806280 3.03820457 1.40443120 -0.20613315 +C 7.33700880 10.50116060 12.52452860 5.54952501 2.80749007 -0.76957508 +C 11.06747280 9.23249120 9.17267880 -0.15106697 1.25351564 -2.37650384 +C 9.72683220 9.93223680 9.21444840 2.56548921 0.58922560 -2.59450019 +C 11.12998380 9.41679200 6.77427180 -1.37736337 4.93310737 7.52401318 +C 9.77038360 10.20554800 6.95013720 1.57429731 -4.76542553 -4.58545305 +H 8.96748240 9.25090500 12.02154920 0.61743718 -1.35829856 -1.63182057 +H 8.71848980 9.29152900 13.69363080 0.22017576 0.18661612 -0.00515063 +H 9.74543500 11.50636800 13.77922120 0.09269523 0.36000054 0.81187429 +H 9.86343360 11.59601040 12.10319480 -0.19520487 0.62974743 -0.87953597 +H 7.16607980 11.21411160 13.26942760 -0.73053544 1.27372727 1.55160038 +H 7.40687000 11.09410640 11.60166320 -0.28291502 -0.12559368 -0.27127973 +H 6.61382600 9.83047320 12.48048480 -3.25536144 -3.40895523 -0.20821877 +H 11.47422580 9.88111980 12.11672140 0.93652398 -2.55291845 -4.19020910 +H 11.34299920 9.71639560 13.70249380 0.34410394 -0.32405998 0.05216110 +H 11.13786940 8.50724540 9.90644260 0.12055660 -1.83496406 1.73864652 +H 11.88840940 9.94268320 9.31182140 0.25044638 0.43912385 0.05408355 +H 11.91772840 10.17604720 6.87697560 0.43785118 0.22027377 -0.31768858 +H 11.22611500 8.90278240 5.97935340 0.47158710 -3.89469645 -5.91970995 +H 8.96740580 9.24373780 9.18918000 -2.31714917 -2.02225981 -0.25361585 +H 9.65022380 10.49743740 10.06078680 -0.30132473 1.92369835 2.36773218 +H 9.72032180 10.85924100 6.15014620 -0.20765607 1.92128807 -1.93768927 +H 8.99863140 9.45509360 6.74792800 -0.68300078 -0.56328629 0.01686445 +N 11.27616920 10.34091040 12.90318620 -2.11258264 2.96129766 4.69198125 +O 9.62171000 10.82389620 8.05834620 -0.49987298 2.61214460 5.97371399 +O 11.25118520 8.55177740 7.91238320 0.09020811 -0.80201452 0.27449612 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=3.0 energy=-144.51904874 stress="-0.000531531074005296 -0.00015968766281975198 0.000982824870589948 -0.00015968766281975198 -0.0015787635315368596 -0.00024235940966740142 0.000982824870589948 -0.00024235940966740142 -0.002702282746978404" free_energy=-144.51904874 pbc="T T T" +C 8.84243440 9.92279200 12.42254340 -3.25710906 -0.90519093 1.23242078 +C 9.87060940 10.93744480 12.64023840 2.81956219 -2.81667972 -3.37238674 +C 7.37508560 10.51264560 12.36738500 1.95061362 -2.98784573 -0.02372166 +C 11.03150540 8.61154780 8.96699960 0.88363044 0.28530140 -5.31399571 +C 9.87350540 8.41383240 7.93353440 3.91697733 7.32931582 0.95555229 +C 10.96773660 10.93802940 8.69857080 -1.90915313 0.22913925 -2.24054189 +C 9.77313440 10.87070340 7.69585220 5.28174202 -4.58533717 0.24890047 +H 8.95213600 9.35362060 11.54332520 0.57436581 -0.63690046 -1.65325271 +H 8.82371160 9.14505620 13.20438940 0.25935428 0.08285642 0.32194524 +H 9.70935840 11.42181100 13.50244240 -0.12291905 1.93980527 3.58514510 +H 9.80460200 11.62293740 11.85077800 -0.17488091 1.61590763 -1.33556206 +H 7.18069880 11.04367720 13.21742980 -0.65709238 1.64578409 2.58926118 +H 7.29946440 11.12628960 11.55832040 -0.24773736 2.09674530 -2.54891486 +H 6.60260100 9.76276980 12.25063100 -0.17865536 -0.61377936 0.04111274 +H 11.51112160 9.99692540 11.73648300 1.27652468 -2.75616509 -5.90972658 +H 11.37466140 9.75196820 13.28323640 0.59457825 -1.31602981 1.14935537 +H 11.72293080 7.79670840 8.85122880 0.72463517 -0.51588780 0.04104987 +H 10.65082300 8.62006520 9.87610520 -1.88878548 0.18134318 4.79366602 +H 10.56160800 11.07695440 9.62524760 -1.37677761 0.59802001 3.14500389 +H 11.56231300 11.75235860 8.46690300 1.51443515 2.00646998 -0.52162786 +H 10.29865080 8.36281400 6.98594340 0.96695483 -0.46111894 -2.20569562 +H 9.31342120 7.65172020 8.13489820 -3.90086001 -4.42861936 1.35697504 +H 9.15410920 11.63224760 7.74914380 -3.26491801 3.86749162 0.40529232 +H 10.21936760 10.76605940 6.71645940 0.34816089 0.46234911 -1.08671395 +N 11.28414060 10.37790320 12.53090920 -2.81607533 4.66584851 5.88070296 +O 9.09997140 9.68300540 7.94198280 -2.24792215 -2.37537378 0.77188372 +O 11.76882000 9.83690920 8.69898400 0.93135116 -2.60744944 -0.30612736 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=3.0 energy=-144.67072668 stress="-0.0004127449192647713 -0.00024058825662274952 -0.0004822120108170287 -0.00024058825662274952 -0.001742897501903181 0.0003046217150243415 -0.0004822120108170287 0.0003046217150243415 -0.0028179570288234734" free_energy=-144.67072668 pbc="T T T" +C 8.50604980 9.73572820 12.60102600 -0.44576231 3.58261687 0.75747062 +C 9.69026800 10.74986360 12.58968260 -0.14581738 -3.76656734 -5.62142222 +C 7.14223840 10.50528820 12.68297400 3.11546011 -4.28236678 2.53711396 +C 9.49122140 9.13674300 8.22159820 0.08867708 0.50098707 1.21831967 +C 10.64486360 8.65193280 7.45727780 0.93054124 0.14518984 2.03147510 +C 10.63108780 11.08369280 8.91730700 3.00015697 -4.60985245 0.88381087 +C 11.91731100 10.61445640 8.13750560 -6.77397013 -5.39421858 1.66953369 +H 8.51693580 9.15533720 11.74730780 0.21857946 -1.30367415 -2.20594128 +H 8.64442940 9.10094840 13.42107960 0.00951280 -1.25667408 1.66454993 +H 9.74880080 11.27026260 13.42654480 0.51400750 2.38883354 4.17773410 +H 9.48381560 11.43621660 11.76234500 -0.08209208 0.40322366 -0.05992610 +H 7.11820460 11.03106020 13.55970980 -0.01949288 1.91093632 2.45456020 +H 6.98897120 11.06986020 11.90806480 -0.84654011 3.40215264 -4.62606258 +H 6.38881140 9.80116720 12.78707300 -1.91802270 -1.58955098 -0.05557483 +H 10.94423400 9.57800800 11.47978560 -0.69332573 -3.50017338 -5.22388677 +H 11.25282360 9.55002620 13.00231980 0.83965121 -1.23521137 1.41647245 +H 8.89863080 8.37882000 8.62436820 -1.04928348 -1.87445203 0.71868261 +H 8.84308280 9.71823140 7.64537700 -1.25506372 1.24940245 -1.65632715 +H 10.09686360 11.69335840 8.35206380 -2.81395932 2.97343677 -2.74008197 +H 10.96060100 11.51219200 9.79648160 0.56482078 1.34894262 2.18641088 +H 11.24079840 7.98973000 8.10106500 0.14472271 -0.53905339 0.21551166 +H 10.34976340 8.13840600 6.59472480 -0.51908647 -1.01346233 -1.64583855 +H 12.43488500 11.34431900 7.78860860 3.38163891 4.75739208 -2.82844624 +H 12.45921740 9.98974440 8.77749140 1.36190870 -0.94999929 1.43729539 +N 10.99802900 10.09766300 12.23113820 -0.55810574 5.23902599 4.77315117 +O 11.42936220 9.71128880 7.06521840 1.92338647 2.53206249 -1.34209885 +O 9.84184260 9.92658800 9.35459240 1.02745813 0.88105379 -0.13648575 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=3.0 energy=-146.72782788 stress="-0.002003197224534111 -2.5588196374710204e-05 0.00048610588863237517 -2.5588196374710204e-05 -0.001519333847715574 -0.0009749600760121141 0.00048610588863237517 -0.0009749600760121141 -0.0013556842309404393" free_energy=-146.72782788 pbc="T T T" +C 7.87872180 7.47297180 9.53480880 -2.12127022 -0.35581122 1.06871991 +C 9.02941440 8.41038060 9.37541400 0.44637065 -2.81006379 -2.95851938 +C 6.48369260 8.17502500 9.63267180 2.48633148 0.69204554 -1.12232318 +C 11.37091220 11.90256480 10.48831080 2.20921028 -1.73843604 2.84120782 +C 11.21741700 10.64077200 11.41718740 0.60197580 4.15091929 1.80076190 +C 10.60718860 11.85744020 9.28969860 0.32235819 1.38435332 -2.41862548 +C 12.07733400 10.71228900 12.72119180 -0.29930472 -2.88071460 -4.82964920 +H 7.79603520 6.71644420 8.76616660 0.34680132 -0.28038970 -0.77131122 +H 7.98980940 6.88307660 10.45110160 0.22213451 -0.11388065 0.39616120 +H 9.03664540 9.11511800 10.10594480 0.11052333 2.34275685 2.40919762 +H 8.90389780 8.88859020 8.41342220 -0.07541114 0.73979032 -0.51113599 +H 6.52224660 8.88286640 10.42531840 -0.11821066 0.86862153 1.04659110 +H 6.32314720 8.75016160 8.71837980 -0.22155220 0.13115786 -0.30078656 +H 5.67567880 7.53478020 9.78396560 -1.44831429 -1.43161698 0.26337942 +H 10.42251200 7.11510920 8.59404340 0.03473731 -2.20386356 -3.02705038 +H 10.50394780 7.21667600 10.13821820 0.18179302 -0.29039276 0.84814121 +H 11.15683980 12.74530580 11.07862380 -0.62583763 1.59703227 0.91709874 +H 12.44859820 11.99104080 10.30761600 0.33350237 -0.01345451 -0.40823289 +H 11.40874460 9.82566260 10.86909500 1.03652070 -3.48383978 -2.07651408 +H 10.20789360 10.58682420 11.70402600 -1.88070169 -0.12672125 0.50179045 +H 10.85252300 11.00076000 8.71654720 0.35530196 -1.37490360 -0.89714584 +H 9.57465580 11.79725180 9.48178300 -1.77519790 0.19038111 0.21835065 +H 13.08542420 10.70076160 12.43315760 1.93086854 0.31775909 -0.39803674 +H 11.87528900 11.48126660 13.28985680 -1.16903949 4.30653525 3.02633844 +H 11.95361480 9.82540140 13.24303900 -0.49401108 -1.96986060 1.39680757 +H 11.62008060 13.12473500 8.25159940 12.10172268 1.03351667 -2.94190344 +N 10.33057060 7.74407300 9.30135740 0.14689990 2.71541460 2.65080708 +O 10.82261360 13.04032240 8.45563560 -12.63820101 -1.39633465 3.27588128 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=3.0 energy=-146.74211948 stress="-0.0022104516406135292 -0.00011453306559196549 -0.00019296647197712002 -0.00011453306559196549 -0.0018307495764951312 -0.0005876208638782305 -0.00019296647197712002 -0.0005876208638782305 -0.0012230861470326107" free_energy=-146.74211948 pbc="T T T" +C 7.67905340 7.16455280 9.46529080 -2.59975352 0.96378202 1.41836895 +C 8.77047540 8.06739640 9.22597860 1.56116801 2.59955215 -0.66910186 +C 6.31145320 7.91446720 9.55631320 2.54407129 -1.69858157 -3.21424418 +C 11.57787060 12.01678100 10.79853500 0.08364338 -1.29974838 -2.35149350 +C 10.61071640 10.91622360 10.90520960 -2.15443185 -2.05047730 1.80315746 +C 11.55939620 12.59310520 9.39438900 0.79202712 1.59217763 1.18918584 +C 10.48108460 10.15544960 12.30070840 5.81886183 7.30095187 -1.44871026 +H 7.64374100 6.42149700 8.74419000 -0.22904804 -1.71460241 -1.86426663 +H 7.81977500 6.65114240 10.38613580 0.28751986 -0.67344185 1.31354302 +H 8.79312720 8.89771840 9.95402220 -0.34348532 0.02268111 0.11252776 +H 8.68362500 8.58810340 8.25443160 -0.40653678 0.03243624 -0.05371816 +H 6.29434040 8.60264180 10.28734080 0.03687099 2.69229941 2.80888830 +H 6.11867500 8.37350860 8.59755780 -0.09569860 0.59779500 -0.54329343 +H 5.55050100 7.24145960 9.68039280 -2.20892634 -1.96465498 0.59293432 +H 10.26114000 6.87692020 8.56910540 0.34143719 -2.08180895 -2.77307843 +H 10.34725640 7.11140620 10.03498040 0.66179433 -1.03430976 3.03150045 +H 11.41076460 12.74563080 11.49369480 -0.49022955 2.29588834 2.07874290 +H 12.53106420 11.59696680 10.95875040 1.81574502 -0.47126013 0.43595426 +H 10.74887640 10.12131340 10.20581160 0.62668175 -0.62911275 -1.09694117 +H 9.59869960 11.23476440 10.69711060 -0.70658919 0.61895808 -0.27729791 +H 11.71446500 11.86029460 8.66232200 0.41467325 -1.61344367 -1.28548213 +H 10.60729840 13.02249660 9.18531140 -1.11054151 0.59712386 -0.17122936 +H 11.46272420 9.80712300 12.53449660 0.99178035 -0.83770778 0.27951244 +H 10.33389760 10.93185100 13.04695520 -0.45296689 0.23081849 0.52155756 +H 9.83297540 9.47683540 12.37817200 -5.45891446 -5.57604821 0.23937510 +H 13.30850100 13.35983800 9.35464360 6.90759938 -2.65375550 1.23659755 +N 10.10329360 7.56205680 9.22041600 0.42344996 2.26521097 -0.13778415 +O 12.51022200 13.67142880 9.20821040 -7.05020165 2.48927809 -1.17520475 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=3.0 energy=-147.3803743 stress="-0.0005925167098780825 -0.0006288778196606675 -0.00019508962741194433 -0.0006288778196606675 -0.0011588958020576304 0.0003837094188111624 -0.00019508962741194433 0.0003837094188111624 -0.002008869645340914" free_energy=-147.3803743 pbc="T T T" +C 8.06827440 7.36744220 9.83301300 -0.49018650 5.23450610 -2.90204330 +C 9.19481560 8.46463860 9.68279060 0.72814858 -4.48087936 -1.28648685 +C 6.70997600 8.06655220 9.76953200 0.02570313 -0.77451646 2.43569075 +C 11.31396480 11.58765820 10.57448700 -6.77510727 -1.13146213 -4.88653571 +C 10.12607440 12.60672500 10.70900400 0.88044607 -2.27127601 -2.83524553 +C 11.52810540 11.14495680 9.06673560 0.14564986 -1.86339596 3.10658628 +C 9.94893940 13.10905680 12.02301540 -0.83650754 1.02545342 2.89344058 +H 8.11501900 6.76253200 8.99368360 0.38615540 -1.68672806 -1.85052767 +H 8.19307540 6.83404500 10.65843600 0.55692210 -2.42721089 3.92224838 +H 9.14782420 9.12320420 10.45327340 -0.07079391 2.20351107 2.60805521 +H 9.06275600 8.99339180 8.77109100 -0.22033420 0.63563179 -1.09753732 +H 6.58414960 8.76456060 10.61678800 0.01958081 -0.06355787 0.04450459 +H 6.53202400 8.63413720 8.91579160 0.00373955 1.07163768 -1.99146624 +H 5.88823300 7.35948220 9.84067160 -0.35635216 -0.38410199 0.07846445 +H 10.64194520 7.21297180 8.88145500 0.06745456 -0.77582878 -0.83022296 +H 10.75800340 7.38653180 10.45559840 0.77154065 -1.95359480 3.36173618 +H 12.12832580 11.89853200 10.95093960 6.23781293 2.59677653 2.84372746 +H 11.00105660 10.72825720 11.07129740 -0.43307013 -1.93669521 1.23219690 +H 9.19978200 12.15127940 10.29275160 0.21020892 -0.15366995 0.24464093 +H 10.33228880 13.38253940 10.01429980 0.26579692 1.31733565 -0.89818321 +H 10.59478120 10.93797300 8.60575720 -1.45344135 -0.18834427 -0.52443017 +H 11.96639820 11.92029460 8.55746300 1.43509319 2.02402619 -1.52820555 +H 9.74333340 12.32972260 12.74921400 -0.16905192 -0.56367492 0.38512712 +H 10.81844920 13.61165740 12.41250020 0.78778324 0.44901005 0.17916746 +H 9.12745880 13.82079880 12.12943380 -0.31039035 0.25190938 -0.09787245 +H 11.86825100 9.24101800 9.22796040 -1.76225254 -2.42691356 0.89235100 +N 10.57101820 7.84432940 9.64811800 -1.45936577 3.35491031 -2.49355191 +O 12.36896100 9.98377460 8.97503080 1.81481773 2.91714204 -1.00562842 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=3.0 energy=-147.55955181 stress="-0.0005571157376858411 0.00029818403526663174 -4.88117658095339e-05 0.00029818403526663174 -0.0020705138852566635 -0.0005129188688258757 -4.88117658095339e-05 -0.0005129188688258757 -0.0022686708211889046" free_energy=-147.55955181 pbc="T T T" +C 7.81049920 7.34471400 9.54375080 1.60643820 -0.23612616 -0.45753144 +C 9.04529240 8.21716340 9.47881680 0.23748743 -0.56938649 -0.93810207 +C 6.55759820 8.09557880 9.56486600 -0.23698718 -1.54668299 -0.59542538 +C 11.43965580 11.98835260 10.56820880 -0.43762201 0.44400876 -0.72556343 +C 11.95137940 11.14532860 9.47154860 1.21815673 0.05248151 -2.27242541 +C 9.98405360 11.74005100 10.87641380 2.30345300 -1.15619477 1.81456598 +C 13.46462100 11.32068120 9.13312840 -2.98349983 -1.79468266 2.44612407 +H 7.87201460 6.66441240 8.71585840 -0.17354803 -0.68036082 -0.90761437 +H 7.92694800 6.72859140 10.39944560 -0.04285886 -0.88145684 1.34333764 +H 9.03463200 8.90385940 10.25526280 -0.26121592 1.62066862 1.96938643 +H 9.03144200 8.83411780 8.59934260 -0.22834727 0.52039675 -0.96456864 +H 6.49805500 8.72389420 10.36003520 -0.09927511 2.12327165 2.79224194 +H 6.43656340 8.68119180 8.72271900 -0.23986727 1.44181512 -2.23074207 +H 5.70774020 7.46601720 9.62004000 -1.16219831 -0.97501229 0.04565336 +H 10.47550040 7.02133140 8.79258240 0.64833322 -2.69146382 -3.63135693 +H 10.48541660 7.04867000 10.33125440 0.08071118 -0.23789732 0.81311923 +H 12.04084000 11.85154540 11.42505220 0.73234600 -0.30776978 1.55376824 +H 11.58971040 13.02824200 10.29478360 -0.09634702 0.78436843 -0.16427877 +H 11.40136840 11.33281880 8.52571460 -0.10763622 0.16694443 0.14685783 +H 11.78288580 10.10897020 9.63827380 -0.27671018 -1.35942998 0.48035261 +H 9.41326680 11.79669800 10.02932600 -1.78171631 0.09601270 -2.72298800 +H 9.89321820 10.73482180 11.30866360 -0.08264148 -0.31822665 -0.22668910 +H 13.67798620 12.26874300 8.91551740 0.87946892 4.28856358 -0.93681477 +H 14.04514760 11.04110760 9.96726020 0.95527237 -0.42968674 1.39767705 +H 13.76637100 10.74178400 8.35021160 0.68995810 -1.91079786 -2.45653194 +H 9.58025280 13.47538580 11.63763100 0.12441658 1.18005588 -0.42285226 +N 10.35813340 7.61786840 9.51051760 -0.12619728 2.11218266 2.75987003 +O 9.52097420 12.55877740 11.87569040 -1.13937343 0.26440509 2.09053014 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=3.0 energy=-146.82148767 stress="-0.0008296913478466856 -0.00011476405136169617 -0.0007012385684663213 -0.00011476405136169617 -0.0016019181385373514 -0.00018078397614825563 -0.0007012385684663213 -0.00018078397614825563 -0.0024073848163344764" free_energy=-146.82148767 pbc="T T T" +C 7.83474280 7.42939280 9.53768420 -0.82440431 8.63674562 6.25075292 +C 9.01366660 8.41513220 9.48734540 0.97133624 -1.40867794 0.02461159 +C 6.50446240 8.26349360 9.63398600 0.95545962 -1.82349980 -1.13212432 +C 11.12492620 11.83852320 10.24926400 2.51322707 -1.05782782 -1.67940743 +C 12.36630960 11.02721540 9.70301460 -2.92961116 -0.18905337 -2.43640445 +C 10.70913520 11.43940880 11.59186700 -1.10049129 0.68657073 -1.29090982 +C 12.85572600 11.46091740 8.27853020 -0.74704054 0.48269264 3.14482265 +H 7.86028940 6.83755600 8.83055720 0.07233184 -5.97126485 -7.24597226 +H 7.93756820 6.95822840 10.44829760 0.18839007 -1.71396745 2.21035350 +H 9.00900720 9.14570320 10.27558300 -0.36670759 0.41269857 0.85412033 +H 8.96853180 8.98176640 8.59762240 -0.14388567 0.89776675 -1.46961648 +H 6.46320320 8.93466120 10.44826420 0.21635027 0.83331605 1.25348396 +H 6.37539200 8.82391380 8.73109780 -0.17648629 0.63412766 -0.86943879 +H 5.66684980 7.58828780 9.70408480 -0.66463105 -0.40011599 0.11160082 +H 10.45234400 7.17015340 8.76345420 0.27803033 -1.04664769 -1.45161383 +H 10.48042280 7.31671280 10.28463120 0.83460154 -3.13149090 5.25120594 +H 11.39301640 12.84817900 10.19936040 0.52539645 2.16326676 0.28767826 +H 10.36132840 11.76400880 9.51573420 -1.33745262 -0.47301970 -0.80969291 +H 12.01483480 9.98956040 9.60596600 0.18672060 -0.24652091 0.20404851 +H 13.13304100 11.06484720 10.38200800 2.22665479 0.10442540 1.90172071 +H 10.47543240 10.43215000 11.57046880 -0.38977470 -2.81643977 0.14719497 +H 11.46052600 11.59706860 12.27925180 1.96701136 0.38275916 1.81664468 +H 12.07206100 11.45744960 7.60221100 -1.89859524 -0.30385733 -1.61030338 +H 13.16302140 12.47488340 8.33228140 0.72256693 1.34613520 -0.01314411 +H 13.63356900 10.86479000 7.93062800 1.62005076 -1.24343709 -0.66047822 +H 8.89118880 12.10109660 11.46569100 -2.29679260 -0.33212028 -2.09002867 +N 10.36807180 7.80295060 9.51346960 -1.33433928 4.10694959 -3.78805048 +O 9.60916100 12.15653100 12.03633980 0.93208444 1.47048674 3.08894631 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=3.0 energy=-146.40320293 stress="-0.0021497242721468628 0.0003905942277996321 -0.0009055340972804689 0.0003905942277996321 -0.0015674401856806824 -0.0009435632628599645 -0.0009055340972804689 -0.0009435632628599645 -0.0018917532940198553" free_energy=-146.40320293 pbc="T T T" +C 7.90575060 7.48743380 9.58587560 3.06080129 -0.79592561 -1.13451858 +C 9.09218760 8.50383380 9.41736300 -2.26737819 -2.20780082 -0.69400216 +C 6.59191080 8.10027020 9.67265840 -0.94172615 -4.03820195 -4.68003960 +C 11.44132240 11.45886960 10.38374680 -4.40358474 0.50056482 -1.45178413 +C 11.13226620 12.64204260 9.40324100 2.30740582 -6.52316663 -3.01761118 +C 10.33137760 11.37678780 11.45908260 1.16501336 -1.27863609 -0.72290329 +C 12.24227480 12.71325740 8.31738240 -2.75969993 -0.12661099 0.70575158 +H 8.04284060 6.74717200 8.75927840 -0.46482069 0.31619252 0.02620468 +H 8.16964820 6.89983240 10.44109560 0.01440629 -0.54756064 1.18284179 +H 9.04928920 9.15071220 10.19651060 -0.31698191 2.37553639 2.68029072 +H 8.91204200 9.04668080 8.54536320 -0.52751403 1.29540636 -1.87462523 +H 6.52559940 8.70716100 10.41164440 -0.60260527 4.25986676 5.17490825 +H 6.37942500 8.61665440 8.75391120 -0.30997645 0.62491975 -0.71288749 +H 5.82505240 7.32036780 9.75485900 -0.26579157 0.01520172 0.15682330 +H 10.54999160 7.33046720 8.70674500 0.22454698 -1.65927434 -2.26769087 +H 10.70924720 7.62105960 10.18072580 0.76901729 -0.73626456 2.71122229 +H 11.41290020 10.51879220 9.84516600 0.16108202 -0.46656235 -0.39756047 +H 12.35168580 11.57938920 10.80728660 3.24392927 0.45994869 1.60672861 +H 11.03866080 13.47224560 9.87726740 -0.51420932 5.72204669 3.21619603 +H 10.22319920 12.42271520 8.89512520 -1.25037971 -0.21774583 -0.43354201 +H 10.35898260 12.25898560 12.03764600 -0.02200482 1.47080263 1.12113186 +H 9.33787240 11.32854640 11.00882080 -0.16805915 -0.27176072 -0.14686002 +H 13.12822500 12.94269940 8.75864680 3.03061976 0.72486254 1.43694790 +H 12.36717720 11.80747060 7.78285440 -0.05155507 -1.28279696 -0.61009852 +H 12.02896620 13.48297440 7.62812320 -0.34949679 1.15169132 -1.15548622 +H 11.27374340 10.18413600 12.60537140 10.50774271 -0.35278830 3.98847537 +N 10.38527640 8.02277880 9.36368080 1.63513426 1.11911523 -0.55950735 +O 10.49401740 10.21981600 12.30438080 -10.90391524 0.46894035 -4.14840524 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=3.0 energy=-147.27349185 stress="-0.0011370626973013437 -2.792338835755904e-06 -0.00017264879939508853 -2.792338835755904e-06 -0.0007917100546421855 0.00023947416596830674 -0.00017264879939508853 0.00023947416596830674 -0.002413172024735614" free_energy=-147.27349185 pbc="T T T" +C 7.36727780 7.04250760 9.70540480 -0.96514911 2.84154018 0.89604702 +C 8.64023320 7.77148480 9.57765480 2.77550994 0.50017087 0.70277887 +C 6.18090160 8.05465640 9.74268040 0.46894371 -3.95544612 -0.97864019 +C 11.81430140 12.11802340 9.86951920 0.72863463 -1.38106103 4.55353087 +C 11.70007780 13.10131360 11.01329460 -0.03930431 2.32180615 -2.28653422 +C 11.13867520 10.84965840 10.23119860 -1.00858929 -1.13397074 0.24671678 +C 12.52711500 14.40422080 10.73375860 -3.43568834 -0.91234518 2.46757527 +H 7.29991060 6.43586340 8.88985900 -0.53050746 -2.07314595 -2.51912116 +H 7.37399560 6.44043180 10.56666440 -0.01234285 -1.01280219 1.49061967 +H 8.77632600 8.49667780 10.40876180 -0.19418303 -0.11810561 0.07862771 +H 8.70115040 8.41056600 8.70508120 -0.36991937 0.23228932 -0.70130902 +H 6.22180740 8.67334180 10.54268960 0.15466117 2.10453236 2.76578221 +H 6.15395900 8.59417920 8.86309960 0.09383732 1.54281242 -2.13243309 +H 5.25516840 7.49334040 9.74892280 -0.58826299 -0.24024920 0.26915563 +H 10.43689240 7.00313060 8.78986160 2.36299976 0.51752496 -3.42524413 +H 10.36160380 6.85863700 10.35926760 1.28045567 -0.16603853 2.29912832 +H 11.48079160 12.47094380 9.00082180 -1.49457128 1.64047498 -3.79420443 +H 12.82345440 11.84334880 9.79569580 2.03648693 -0.21234609 -0.57119230 +H 12.00888860 12.73887360 11.92110560 1.06790254 -1.50933056 2.39933574 +H 10.65970200 13.35440340 11.18019440 -0.67208932 0.35447194 -0.07587852 +H 11.43951160 10.39720820 11.17137480 0.62936874 0.29186054 0.84323845 +H 10.07778840 10.98131400 10.33944260 -1.26071176 0.53030300 0.19065103 +H 13.51571920 14.21417760 10.63613000 3.42281198 -0.67175498 -0.31449472 +H 12.14686140 14.84161060 9.88572580 -0.77358123 1.20650344 -2.49916870 +H 12.34977060 15.13442120 11.52844420 0.18486974 0.08059762 0.31616817 +H 10.96261260 9.05493200 9.40466260 -1.00792370 -1.78782576 0.76043484 +N 9.86833460 6.89980740 9.53165700 -4.47062397 -0.13195938 1.24314956 +O 11.33839260 9.89348520 9.23340080 1.61696589 1.14149354 -2.22471968 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=3.0 energy=-146.90554045 stress="-0.00038684992150897826 -0.0005932532454039914 0.0001955068223649366 -0.0005932532454039914 -0.0012244319911624067 0.0008496788321129395 0.0001955068223649366 0.0008496788321129395 -0.0030848254904207377" free_energy=-146.90554045 pbc="T T T" +C 7.62780900 7.36133900 9.62913840 -1.84440936 1.42275590 -0.63214792 +C 8.87360500 8.14335000 9.44757140 1.65458612 -4.01124105 6.63884301 +C 6.35613760 8.22090980 9.69989520 1.55508418 -0.11149725 0.46130338 +C 11.67131720 11.91321720 10.28317080 -0.05151048 1.12861982 -0.36472282 +C 11.80449100 10.40595960 10.29645480 -1.67351716 0.70494644 -0.58358042 +C 10.29901540 12.50479980 10.70176740 2.62158345 0.97075148 -0.71820444 +C 13.11019540 9.82627760 9.90751820 0.45914333 3.10507297 2.37674995 +H 7.48075120 6.67563720 8.85040920 -0.04794577 -1.23903230 -1.80149646 +H 7.61505260 6.75178620 10.46527120 0.50105243 -1.27219138 2.28846219 +H 8.96714180 8.79456500 10.33167060 0.02351159 0.35690241 -0.08639186 +H 8.83996880 8.69296700 8.66410180 -0.00928064 3.79698805 -5.60472608 +H 6.39879340 8.89705320 10.52853260 0.10024008 0.68368232 0.89384700 +H 6.26366700 8.81421340 8.83964640 -0.16045533 1.09705879 -1.61118710 +H 5.45777720 7.68477520 9.79501640 -1.34057739 -1.20402400 0.17051890 +H 10.08773660 6.71838580 8.67119060 0.18401024 -1.03244272 -1.18963802 +H 10.22129920 6.77014640 10.23926220 0.09457876 -1.85488412 2.97929653 +H 12.40953400 12.38292880 10.91934760 0.62842523 0.20633984 0.49814357 +H 11.89119040 12.30621140 9.27898680 0.05758860 -0.03083390 -0.29445303 +H 10.99794720 10.02107460 9.66202260 -0.03969033 -0.28824757 -0.32969123 +H 11.51198860 10.09257340 11.26185060 -0.29708745 -0.70261816 1.64560271 +H 9.58409660 12.05034540 10.12539620 -2.32014272 -1.22888992 -1.84149748 +H 10.10545760 12.21210900 11.68577180 -0.39226113 -0.05581405 2.08087533 +H 13.38208460 10.20608420 8.99702460 0.88124919 0.88298308 -2.85705584 +H 13.89205440 10.18228740 10.60414140 0.02230640 -0.25281470 0.05481764 +H 13.09068040 8.82273140 9.87930480 -0.04360668 -3.87342477 -0.06145230 +H 10.38168760 14.19094680 9.79378420 1.96454418 2.57797544 -8.72938838 +N 10.12273560 7.31254140 9.46137860 -0.72512316 3.35041840 -2.51214856 +O 10.20345380 13.93791440 10.58802440 -1.80229619 -3.12653905 9.12932175 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=3.0 energy=-146.68421906 stress="-0.0005647734951644602 -0.00022622126380737162 0.0001889233097465006 -0.00022622126380737162 -0.0028993881883512254 -0.0009627614084331045 0.0001889233097465006 -0.0009627614084331045 -0.0019939191775279214" free_energy=-146.68421906 pbc="T T T" +C 8.03613660 7.63522640 9.64131280 -2.12028545 0.76217426 -0.44402099 +C 9.13131120 8.64523820 9.56108020 1.50891320 -4.79659057 -4.14832621 +C 6.61133540 8.32221200 9.73402560 1.23569840 -3.85596250 -3.08182352 +C 11.43406560 11.45137880 10.23612020 -2.94607096 0.44485306 1.47365213 +C 11.09249420 11.38329600 11.74190140 -0.08947912 -1.52341875 -1.42608391 +C 10.32609920 12.08277920 9.38189260 4.35753977 -0.98729492 -1.43194264 +C 12.10686100 10.58553700 12.53899220 -1.60470994 3.86658378 -0.33261836 +H 8.05054980 6.91721560 8.82060000 0.04042777 0.02566504 -0.53801445 +H 8.13263840 7.03529920 10.49315900 0.40900280 -1.10363510 1.82984345 +H 9.08065280 9.25971700 10.30561100 -0.07291929 3.89316889 4.77871250 +H 8.99308380 9.18533420 8.67043500 -0.25103116 1.21392797 -1.50562225 +H 6.53498180 8.93591560 10.52092800 -0.34710322 2.46656140 3.17946918 +H 6.46472980 8.83742000 8.81242240 -0.27355325 0.92738251 -0.87835131 +H 5.82201680 7.54748120 9.74159180 0.12963481 0.13413174 0.30259926 +H 10.57293660 7.44125440 8.80174340 0.38442022 -4.56429309 -5.18968101 +H 10.70097660 7.61332740 10.31286100 0.63693873 -0.96285039 1.86787655 +H 12.33510320 11.92310880 10.11496800 2.49413279 1.63904666 -0.50362041 +H 11.56689640 10.47719760 9.91472040 0.28566544 -2.50223840 -0.86708987 +H 10.10091060 10.93209740 11.83616240 -0.32916068 -0.28357183 0.08422479 +H 10.97360060 12.35363660 12.10377980 -0.06510753 2.04225454 0.94273152 +H 9.42277500 11.69710480 9.61216620 -3.41654531 -1.54700549 0.70711944 +H 10.33439740 13.09533000 9.54045840 -0.26017971 2.91348766 0.46195255 +H 12.22551820 9.68086180 12.17254720 0.61283044 -4.70517276 -1.95553767 +H 13.01908580 11.08009600 12.54079580 2.18321521 1.04446666 -0.11068612 +H 11.81738920 10.51900100 13.52235220 -0.85113872 -0.27427454 2.72917447 +H 10.85540280 11.08306960 7.82070320 1.05594289 -4.42338096 -0.78530762 +N 10.50058040 8.05690180 9.46554240 -1.29071558 5.84721630 3.79760790 +O 10.64615460 11.94748000 7.96770380 -1.41636256 4.30876885 1.04376262 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=3.0 energy=-130.89530007 stress="-0.0011520029852129523 -0.0005910790905980995 -0.00048249970069716804 -0.0005910790905980995 -0.0008048996491760567 0.0001511541279881345 -0.00048249970069716804 0.0001511541279881345 -0.0011498219460224944" free_energy=-130.89530007 pbc="T T T" +C 6.78092900 8.58437800 9.97627240 -0.64479522 3.15389885 0.15546675 +C 7.96284540 9.58905040 9.86859920 -1.45172710 -2.05644967 2.12729857 +C 5.41818960 9.33082520 9.97169060 1.62357299 -2.26103561 2.28381701 +C 11.95394880 11.35821320 9.93356720 0.90550358 -1.34483828 0.34314802 +C 13.25406100 10.52093620 10.21711920 -5.92855206 -4.04099193 -2.44375704 +C 11.39261040 12.03767560 11.14636640 0.46317863 -1.74854278 0.25657901 +H 6.82923380 7.92863900 9.17078600 0.10753309 -1.44883381 -1.85512033 +H 6.88498920 8.00879380 10.85434020 0.17917578 -0.81885212 1.43301532 +H 7.94755020 10.23073500 10.73134420 -0.26550334 0.77433307 0.66297282 +H 7.86165100 10.17476140 9.02829460 -0.36009088 1.59365964 -2.24458342 +H 5.33785440 9.95043840 10.84260980 -0.02103279 0.72248690 0.70834054 +H 5.29093620 9.88421100 9.13239700 -0.40189199 1.91459797 -2.83395000 +H 4.63169420 8.61769860 10.04755760 -1.03631565 -0.78409251 -0.03597390 +H 9.33807020 8.26664280 9.11287380 -0.22858282 0.78099188 0.22071915 +H 9.46574860 8.45874720 10.65417280 0.23490965 -0.82603200 2.26567223 +H 12.21201520 12.04716080 9.17787140 0.36377809 1.28377407 -1.16462182 +H 11.20010280 10.70290540 9.49146420 -0.17216464 -0.37765841 0.01016641 +H 13.99916740 11.07758320 10.52879560 4.16043693 2.80433210 1.27892470 +H 12.97003800 9.77380820 10.99540660 0.31758610 0.25395676 0.06020605 +H 12.11267000 12.67532760 11.57311120 1.09862473 1.23918978 0.75042676 +H 10.52181780 12.58424420 10.93154420 -1.45622252 0.89651005 -0.32839324 +H 11.16432080 11.28397320 11.91057960 -0.23012279 -0.07037828 0.15416284 +H 12.99277560 9.29788880 8.67948960 -6.56619709 -4.22265649 -2.80731050 +N 9.22243540 8.98101880 9.86785080 2.28694129 -0.76373654 -2.89436859 +O 13.63916400 9.75727260 9.01452140 7.02195804 5.34636738 3.89716265 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=3.0 energy=-130.48116021 stress="-0.00090125901305375 -0.00040977783065650886 9.648811372794187e-06 -0.00040977783065650886 -0.0017768923931610525 -0.0003923233005897573 9.648811372794187e-06 -0.0003923233005897573 -0.0021213760617121596" free_energy=-130.48116021 pbc="T T T" +C 6.84152240 8.61622060 9.93751860 -1.37206693 3.83583175 3.63699390 +C 7.93513140 9.62076140 9.88874180 2.08441345 -1.16222872 -1.01643629 +C 5.44981520 9.28478000 9.96663460 3.03996437 -0.66075684 0.45019595 +C 13.01766000 10.73541220 9.43143780 -3.54702561 -0.75426066 -2.38903759 +C 12.23888840 10.95966620 10.63489400 -1.93701015 0.25038220 2.50712561 +C 12.46191180 11.61495320 8.26660520 4.24001478 -1.49999354 1.58849061 +H 6.91350260 8.00867100 9.18039500 0.34710110 -3.59870042 -4.55483793 +H 6.96768220 8.04064300 10.82181440 0.06876292 -0.85444262 1.19180486 +H 7.92700680 10.29121100 10.67503540 -0.34588608 1.48933855 2.19474391 +H 7.85182560 10.25273520 9.03359180 -0.15699689 0.57733886 -1.20367948 +H 5.32888420 9.89622600 10.79979740 -0.07945166 1.34995022 1.79861138 +H 5.28763280 9.85100800 9.12754140 -0.38760132 1.61846539 -2.42689513 +H 4.73058080 8.57508380 10.01656920 -2.58358669 -2.51722789 0.10710302 +H 9.41773980 8.48643360 9.11071340 0.45280573 -1.68019566 -2.15230980 +H 9.48702520 8.59235960 10.63364580 1.15669033 -3.57336236 5.69362382 +H 13.99850040 10.86819240 9.62180360 3.69627846 0.67191563 0.42312583 +H 12.87279060 9.68701680 9.13971060 0.10545671 -0.31873464 -0.12071063 +H 12.37391960 11.94819180 11.07743700 0.26018667 0.51899485 -0.14246910 +H 11.13352720 10.87040500 10.49540460 0.38268098 -0.03626283 -0.45985467 +H 12.59161300 12.60255060 8.52395020 0.11838393 2.74869617 0.68898015 +H 13.07946640 11.46653400 7.41312400 0.55457526 -0.28127925 -1.16790582 +H 11.50839020 11.43459380 8.04759760 -4.17766340 -0.95987254 -0.83050081 +H 12.41409140 9.22344900 11.48431940 -0.41121453 -2.35707992 -0.67104005 +N 9.34001420 9.07384680 9.87531180 -2.22826067 5.14123983 -3.73844052 +O 12.56892200 10.10007320 11.75467680 0.71944929 2.05224442 0.59331878 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=3.0 energy=-130.68836901 stress="-0.0016093985497756679 -0.00014114033812769513 -0.00047625836009203114 -0.00014114033812769513 -0.0012852979336146857 -0.0005631673676210967 -0.00047625836009203114 -0.0005631673676210967 -0.0017887996758865204" free_energy=-130.68836901 pbc="T T T" +C 6.79564480 8.61214960 9.97484920 1.78569374 0.43149769 0.49803234 +C 8.02405600 9.55726860 9.85044780 -2.85768983 -1.12829150 0.62160863 +C 5.50851920 9.28669660 10.00861740 -0.50241990 1.49412611 -1.70028940 +C 11.94853860 11.36470420 9.98572280 1.84250505 -1.16364606 0.13924170 +C 13.09248980 10.35962400 10.17605480 -0.17745529 0.88347274 -2.43524178 +C 11.31607100 11.67090860 11.24276880 -1.91817254 0.39868011 2.37375856 +H 6.83995240 7.93576340 9.16789480 0.07569201 -1.16433718 -1.43292391 +H 6.93235960 8.00758000 10.85560060 0.13206272 -0.50490350 0.84295004 +H 8.00262520 10.22392380 10.64945740 -0.10999656 1.47920743 1.90573784 +H 7.86636080 10.15354680 9.02189720 -0.42543241 1.52864187 -2.28804880 +H 5.38682640 9.94235980 10.81208780 0.04827368 1.37762575 1.75998544 +H 5.30035540 9.91015840 9.11519220 0.26457561 -0.11296942 -0.04114010 +H 4.68661000 8.65219140 10.07430060 -1.64063213 -1.65812103 0.07966485 +H 9.34696300 8.34365000 9.07739060 0.26301532 -2.08170686 -2.98782143 +H 9.50821860 8.44631260 10.57683820 0.25674621 -0.27402194 1.28599196 +H 12.35661780 12.24346260 9.58139560 0.72503059 1.49777240 -0.98229963 +H 11.24117020 10.96499320 9.31611060 -1.10508015 -0.70142354 -1.17598138 +H 13.85472760 10.75683000 10.81627440 0.80170612 0.39139624 0.35109587 +H 12.71627880 9.48516320 10.62622280 -0.63043835 -1.60365305 0.74384383 +H 11.92136340 12.11995760 12.00822300 1.05139890 0.41510844 0.41224100 +H 10.47647660 12.36185920 11.18510580 -0.38688571 0.33994767 -0.42808580 +H 10.88091300 10.81551480 11.75833600 -0.13959831 -0.66426093 -0.03510364 +H 13.13479300 9.76663360 8.35040380 -8.04281394 -3.53736948 -7.14132610 +N 9.26642260 8.99070200 9.77581520 2.74309071 0.61242978 1.44229697 +O 13.72075260 10.02817700 8.88674980 7.94682445 3.74479828 8.19181294 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=3.0 energy=-129.82981453 stress="-0.0005843962818109798 -0.0010644780780463628 0.0003285976172446718 -0.0010644780780463628 -0.002267392678708597 0.0006389128681011896 0.0003285976172446718 0.0006389128681011896 -0.0019054779980971247" free_energy=-129.82981453 pbc="T T T" +C 6.85026800 8.68357440 9.98280780 -2.84451057 -1.60573149 -0.69869419 +C 7.87828160 9.73192760 9.94813500 2.15231745 -4.33576969 3.55141512 +C 5.34590040 9.18883420 9.96141820 7.10490369 4.87421251 -2.32097272 +C 13.04274140 10.72177400 10.73667080 3.69686649 3.39578389 -4.89790580 +C 12.25198140 10.99680540 9.39247700 -3.32759426 -4.14631485 7.01180118 +C 14.40603120 10.03617280 10.37218440 -2.13349364 2.50674190 1.47407762 +H 6.93675540 7.98824320 9.13053120 0.26779129 0.04859088 -0.19122647 +H 6.91528100 8.02376260 10.84445920 0.40882654 -0.10687648 0.59561888 +H 7.76109040 10.32759720 10.77839560 -0.37915276 1.86876854 2.19683300 +H 7.79812020 10.29541400 9.15742720 -0.14766354 3.18884179 -4.69788199 +H 5.23751440 9.82435860 10.76016720 -0.55553625 1.67773227 2.34735815 +H 5.23353960 9.84024280 9.07249940 -0.20281349 -0.23239960 0.00349547 +H 4.68944300 8.51514780 9.96676100 -5.28704696 -5.85090812 -0.00651523 +H 9.46403160 8.61862480 9.23810220 0.15478056 0.00207904 0.29954436 +H 9.43375940 8.68976240 10.81838560 0.86354041 -3.85221523 5.88021395 +H 13.24204920 11.73044180 11.14874380 0.00531261 -0.24842535 0.22965454 +H 12.53402100 10.19165740 11.39581220 -2.74400307 -2.62990837 2.96600406 +H 12.68610560 11.59222200 8.78751500 3.31325189 4.55681296 -4.19918175 +H 12.13200380 10.05153440 8.96609000 -0.02350247 -2.01654448 -1.37444868 +H 14.95308900 10.60180100 9.68688600 0.89181455 1.15408292 -1.55411745 +H 15.00165980 9.99408120 11.22425680 1.29036566 -0.33024395 1.87653971 +H 14.26195360 9.09949240 10.00963780 -0.48122130 -3.14128783 -1.23954172 +H 10.36406460 10.74359040 9.90755000 -0.64204524 -1.37791266 0.23753158 +N 9.27873260 9.18456420 10.07561020 -1.58058464 4.34624206 -6.97466493 +O 10.96203240 11.46994480 9.72551700 0.19939708 2.25464933 -0.51493671 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=3.0 energy=-129.74542311 stress="-2.955450066195349e-05 0.0002358371761855633 -4.1527930901137266e-05 0.0002358371761855633 -0.0014990819294321838 -0.0006668445139753223 -4.1527930901137266e-05 -0.0006668445139753223 -0.003525916423109" free_energy=-129.74542311 pbc="T T T" +C 6.83142500 8.55582120 9.97121080 -0.01597820 7.81273458 -3.33933135 +C 8.11644400 9.48254720 10.01993340 -0.29525251 -6.30770943 3.35021619 +C 5.55770200 9.50496260 10.03255500 0.73272043 -6.24095726 -7.55755875 +C 12.22805940 11.73399360 9.83727380 2.35962343 -3.52755788 -4.10402369 +C 12.67815320 10.36506000 10.42710660 -3.39125478 3.43847526 3.02819279 +C 13.41081440 12.37940140 9.04191780 -3.13765533 0.00152323 2.47037832 +H 6.85759460 8.07417200 9.06006980 -0.15357724 -1.34226701 -2.33215530 +H 6.80050080 7.91121900 10.67772780 0.06186297 -4.41072813 5.17266469 +H 8.09114940 9.95335320 10.95088880 0.03506048 1.23648481 1.77840397 +H 8.14877620 10.15568160 9.31158060 0.07054724 3.53535524 -4.05388984 +H 5.48416860 9.97965040 10.83271740 -0.61743239 4.32968403 7.28366991 +H 5.53964800 10.15068000 9.16107060 0.15992768 0.50180845 -0.24126330 +H 4.67498780 8.83712200 9.87719080 0.15493488 0.41845745 0.34473149 +H 9.45596280 8.24575280 9.18109760 0.61401648 -2.13518215 -4.42185417 +H 9.35077480 7.98716020 10.66697120 -0.19906463 -2.95623470 3.17868653 +H 11.41547140 11.52290760 9.12306980 -0.16627993 0.05626985 0.01940588 +H 11.87179180 12.32911720 10.54808280 -1.44756192 2.68766893 3.29480240 +H 12.97698680 9.74059940 9.71917460 1.37264846 -3.01584398 -3.55389154 +H 13.48856720 10.55880300 11.08302580 1.10942468 0.08544061 0.99167715 +H 13.79088640 11.78486880 8.31920220 1.20399958 -2.19807668 -2.55673006 +H 13.08630340 13.28177940 8.63888540 -0.66945119 1.87461817 -1.12165088 +H 14.14910440 12.62857280 9.71437640 2.16049938 0.53178747 1.73559439 +H 10.90907540 9.50344280 10.69625200 -1.91020522 -0.76765002 -1.63908412 +N 9.36860080 8.66381520 10.01188200 -0.63271356 5.49906732 0.77472357 +O 11.62441560 9.78500800 11.23681120 2.60116122 0.89283182 1.49828572 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=3.0 energy=-130.35640563 stress="-0.001280178735210764 0.0005788462320320983 7.541304649650272e-05 0.0005788462320320983 -0.0007819442836298813 -0.0003603253177616209 7.541304649650272e-05 -0.0003603253177616209 -0.0016591895272274344" free_energy=-130.35640563 pbc="T T T" +C 6.55144660 8.68051360 9.97775420 1.99014275 1.16484141 1.95535446 +C 7.70738140 9.75125780 9.95715260 0.71772539 -3.84402155 -2.86062106 +C 5.20425540 9.28865300 10.03015220 -0.64760118 -1.13815362 -1.40279234 +C 12.36471340 10.16101740 10.35893700 6.73442133 -1.17372253 -4.09257174 +C 13.18860100 11.38245580 9.74973240 -8.81531514 -0.26935686 0.42366249 +C 12.47710200 8.93071620 9.41313040 -1.55048472 2.70062211 -0.02469678 +H 6.70396080 8.03596420 9.17333860 0.07776022 -1.20106598 -1.91931910 +H 6.75916380 8.04823940 10.84968280 -0.17617889 -0.13001757 0.38729982 +H 7.62555140 10.36083860 10.74596860 -0.33052811 2.53988755 3.28377252 +H 7.56457560 10.32452060 9.05598940 0.09475236 0.60782143 -0.61623667 +H 5.07842280 9.91838940 10.85754380 -0.28615546 1.11710012 1.50639479 +H 5.03031140 9.85902680 9.12399660 -0.19724227 0.45504733 -0.41456257 +H 4.43547760 8.50542640 10.04491660 -0.20320452 0.01340408 0.13849059 +H 9.22885160 8.68188180 9.13300960 0.57420098 -1.92621453 -3.02802139 +H 9.27483660 8.66101920 10.66335440 1.02045357 -3.36270619 4.77229337 +H 12.86490180 9.93131900 11.22948780 1.09686534 -0.62166820 2.51693357 +H 11.44079260 10.36819840 10.53498680 -6.04512628 1.67993874 0.95307419 +H 14.12373920 11.20668480 9.59917540 6.10579927 -1.34821373 -0.89594727 +H 12.65964300 11.63836100 8.80106060 0.47884824 -0.26622451 -0.28413406 +H 13.45819800 8.70785780 9.17850580 2.47605004 -0.59203086 -0.34285824 +H 12.00964060 8.09296540 9.82299360 -0.92940647 -1.68445874 0.72355054 +H 11.99995340 9.18743080 8.46360860 -0.30285367 -0.10595858 -0.24928647 +H 12.15973840 12.70792520 10.84575920 0.26635711 -0.46953692 -0.41072936 +N 9.10867960 9.18971880 9.92875020 -2.70059497 5.72131570 -1.79305285 +O 13.07345980 12.47080780 10.58788380 0.55131507 2.13337193 1.67400357 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=3.0 energy=-129.29705296 stress="-0.0005016629812003309 -7.207036259357206e-05 -0.00011685050048135118 -7.207036259357206e-05 -0.0007514124874689972 0.0009790116143479804 -0.00011685050048135118 0.0009790116143479804 -0.003991527973243535" free_energy=-129.29705296 pbc="T T T" +C 6.58658240 8.61441540 10.03143440 -0.98963170 1.74458267 -1.07202376 +C 7.70244220 9.69552540 9.99824120 0.86079248 -5.92602247 -2.91592869 +C 5.13852540 9.23142460 10.00392280 4.28981815 2.28510442 0.57380669 +C 12.17258280 10.45323860 9.63825180 5.37469231 -2.26467774 0.52074105 +C 13.31240540 11.15976580 10.39642560 -1.38705175 1.96191858 -2.02322293 +C 12.48830600 8.91054420 9.58444840 0.38920196 5.37893696 -5.30494997 +H 6.68338940 7.97848560 9.15688800 0.22579744 -0.38886991 -0.39741995 +H 6.70380880 8.01151780 10.88943380 0.18813516 -0.95918264 1.34089456 +H 7.63404720 10.29714260 10.75196640 -0.41249757 3.71214504 4.94766019 +H 7.60327660 10.25762900 9.14340740 -0.38787411 1.56146270 -2.35812641 +H 5.06971320 9.91809680 10.84669420 -0.33144593 0.09811623 0.46656431 +H 5.04612520 9.86258900 9.14341020 -0.21930786 0.40247109 -0.96927366 +H 4.41293600 8.54385160 10.02899300 -2.94541594 -2.79731210 0.13956862 +H 9.20029640 8.52843760 9.16213800 0.00049279 -0.38900851 -0.67462637 +H 9.23566340 8.59701660 10.73026800 0.71049906 -2.15899423 3.24072292 +H 11.28755400 10.62698960 10.05446700 -3.93378373 0.73902435 1.92378084 +H 12.21137620 10.83944620 8.68324820 -0.25869785 0.84397978 -2.61301715 +H 13.38309620 10.78806880 11.35563760 0.06460848 -0.62137584 2.59795663 +H 14.28818880 11.02341760 9.94846540 0.52843207 -0.26448548 -0.60443480 +H 12.43992320 8.51792960 10.43923260 -0.33308549 -3.28693730 7.13402086 +H 11.79398620 8.49470380 8.95320420 -2.03236303 -1.36109025 -1.56680526 +H 13.42144020 8.72495860 9.11982640 1.44510363 -0.12658752 -0.40454224 +H 12.89977020 12.92353700 9.77010600 -2.99288572 5.74500267 -13.86839087 +N 9.07694720 9.12638120 9.95961200 -1.07654936 2.79081915 -2.29591741 +O 13.06041780 12.60903640 10.49761020 3.22301652 -6.71901966 14.18296280 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=3.0 energy=-131.1406337 stress="-0.0010117792002173748 0.0004300644017985661 -2.828017798523103e-05 0.0004300644017985661 -0.0008519143097459932 -0.0003270002652631392 -2.828017798523103e-05 -0.0003270002652631392 -0.001828648441104503" free_energy=-131.1406337 pbc="T T T" +C 6.67281880 8.61537200 10.03771320 0.10587753 3.33409032 -1.83656362 +C 7.92219420 9.56854900 9.93695740 -1.29422802 -5.94902896 -5.42399001 +C 5.39304800 9.42885420 10.01269100 -0.02845856 -1.87950454 1.23336074 +C 12.82778400 11.63909200 9.67385440 -1.44725365 -2.96447636 -2.04144704 +C 12.64864740 10.24506460 10.35593120 -2.90041139 1.41964958 -0.81876269 +C 13.59009820 12.60062180 10.43694040 0.53607453 -0.85103672 -0.33824712 +H 6.64952500 7.95749060 9.19970920 0.29310190 -0.82128638 -0.95543202 +H 6.74735880 8.05580860 10.88886960 0.19446964 -1.68974678 2.63563553 +H 7.94596780 10.20113460 10.64881460 0.17087053 4.64097611 5.38271990 +H 7.86862040 10.08861720 8.99565000 -0.30226942 0.68741785 -0.62144086 +H 5.34992840 10.11854560 10.80858580 0.00848201 1.08538375 1.38584928 +H 5.25219020 9.97704360 9.15043280 -0.08286352 1.27629827 -2.35256749 +H 4.51448100 8.79995240 10.11628020 -0.42657138 -0.39230170 0.06565833 +H 9.22205960 8.18952700 9.13361600 -0.20098203 -1.21065943 -2.18705407 +H 9.27128080 8.22660640 10.67426900 0.06746717 -0.12268164 0.77023821 +H 13.26733020 11.39941340 8.68534620 0.26916257 0.17338765 0.08149386 +H 11.82316140 11.96368740 9.38960880 -0.35493501 0.42119238 0.17455234 +H 13.57545360 9.87957500 10.57636320 2.85926580 -1.34230068 0.60096799 +H 12.12918820 10.41008560 11.30493440 -0.21591681 0.00941650 0.46003213 +H 14.55059740 12.23792880 10.67362420 1.59896259 -0.56380076 0.42422687 +H 13.70081420 13.48378940 9.92305760 0.41167482 2.41786537 -1.43071430 +H 13.10722520 12.82931460 11.30862580 -1.34403585 0.69055747 2.79537843 +H 11.01912220 9.32927000 9.69142000 -2.72047774 0.43448528 0.41881351 +N 9.14371760 8.82271380 9.86864860 1.49251334 1.01194602 1.90611586 +O 11.94555660 9.24852020 9.58862080 3.31048096 0.18415740 -0.32882374 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=3.0 energy=-130.37439914 stress="-0.0005762062609171235 6.056224934274113e-05 -0.000373157667037654 6.056224934274113e-05 -0.0011860197342357826 1.806107992360489e-05 -0.000373157667037654 1.806107992360489e-05 -0.0026004278653870617" free_energy=-130.37439914 pbc="T T T" +C 6.77810600 8.59128400 9.98581300 -0.34315144 4.63148498 -1.12033719 +C 7.92343020 9.66475260 9.76768760 1.19018268 -6.30709394 2.59469907 +C 5.41702880 9.28176200 10.00481300 1.30637570 -2.36030589 0.82935862 +C 12.11385040 10.98374820 10.58893460 -1.50822867 0.44114659 2.17257397 +C 13.13981240 10.79553820 9.53229680 0.96648182 -4.57472896 4.91024199 +C 12.25283320 10.09428040 11.88813280 -2.12047816 0.55143016 -4.01920279 +H 6.82230640 7.95615380 9.19533720 0.09396693 -2.21988532 -2.74477767 +H 6.91257420 8.02824440 10.82111200 0.71472367 -1.54098219 2.90676935 +H 7.90817280 10.23816020 10.61791880 0.23663181 1.94595521 2.18241875 +H 7.77499080 10.21388520 8.95896280 -0.74440886 2.53734069 -3.91659396 +H 5.32924060 9.91912380 10.81196400 -0.16999774 1.58060143 2.14383931 +H 5.25184780 9.83952920 9.17297620 -0.41180215 1.80177514 -2.92248284 +H 4.62389320 8.58201460 10.07127820 -1.07732112 -1.01537445 0.12717647 +H 9.32681320 8.36501560 8.99355360 0.12505983 -3.09354247 -3.44990614 +H 9.49466560 8.53375820 10.56590200 0.08618559 -0.29400874 0.47839052 +H 12.08140600 12.03511900 10.93527480 0.21255042 0.08919186 -0.19406323 +H 11.10173840 10.81273640 10.17414500 0.08424990 -0.21051915 -0.08047758 +H 14.09881080 11.00322240 9.98265520 0.96219434 0.28557330 0.22477258 +H 13.18229380 9.68263300 9.35183000 0.02124934 0.04524340 -0.17930734 +H 13.11075240 10.25235200 12.37662140 3.54857845 0.71339946 2.01595048 +H 11.43010900 10.22849720 12.51745400 -1.49967504 0.55453454 1.25314937 +H 12.19559840 9.08781340 11.57407140 0.15321172 -1.68196843 -0.38010072 +H 12.14363560 11.37455860 8.07678260 -1.03828435 -0.10625585 -0.51496751 +N 9.27737140 8.98550800 9.69343820 -1.01256475 4.33205547 2.86228114 +O 12.99624660 11.50098980 8.47875920 0.22427006 3.89493314 -5.17940466 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=3.0 energy=-130.94796218 stress="-0.0016592964879693247 -0.0006024597771986164 0.00031489416550597565 -0.0006024597771986164 -0.0009178790783164074 0.0002415600221445948 0.00031489416550597565 0.0002415600221445948 -0.0013085863086387637" free_energy=-130.94796218 pbc="T T T" +C 6.26461040 8.41243280 10.00950800 1.37135586 -3.58961154 0.21397155 +C 7.63778680 8.90190640 9.78621480 2.54304587 -0.67155454 0.49243669 +C 5.20215760 9.39547760 10.04963600 2.66432558 2.33989365 0.65413537 +C 12.37031360 11.55785220 9.59649480 1.61998467 -0.45007380 0.53266080 +C 13.35403140 10.76555820 10.48526760 -1.93289041 0.41630731 -1.09497654 +C 10.97074760 11.35216920 9.95773240 0.00750642 -2.17652793 -0.05171050 +H 6.12040100 7.63699880 9.23919980 -0.40147757 -0.01126241 -0.23639827 +H 6.32079120 7.78979820 10.92697980 -0.32990308 0.16704480 0.17776286 +H 7.89230320 9.65182600 10.50083840 0.17968820 0.94541792 1.27318309 +H 7.72439940 9.41483200 8.89207080 -0.13005800 1.21683040 -2.43326077 +H 5.38392180 10.10739420 10.85798460 -0.06594287 0.31110283 0.27409106 +H 5.19354560 9.95089740 9.15588560 -0.13609609 1.03410885 -1.52040725 +H 4.30056760 8.99508360 10.18141860 -3.96081101 -1.81716627 0.61696628 +H 9.59987560 8.23622020 9.50704400 4.90028140 2.54048747 -1.31139579 +H 8.81317240 7.43241180 10.58705260 0.29483758 -0.95065615 1.46201291 +H 12.65532140 12.59251880 9.65244140 0.18886931 0.96584758 0.14570260 +H 12.56012980 11.27408080 8.58176160 0.13218423 -0.38456863 -1.15358542 +H 13.23559180 11.06604520 11.48663560 -0.44532564 0.44688915 1.77780331 +H 13.12613540 9.72097660 10.43027680 -0.47583711 -1.32033146 -0.05824545 +H 10.75030080 11.66089760 10.92223740 -0.37115657 0.77138398 2.35833912 +H 10.31176600 11.84863700 9.34266380 -1.67637018 1.36352875 -1.75811356 +H 10.66959920 10.29463160 9.92037640 0.10171690 -0.19761880 -0.06078428 +H 14.90126840 10.74677260 9.31345180 -0.02500861 -0.15226713 -0.40513834 +N 8.77314200 7.88319400 9.71213280 -6.91310462 -1.51519882 0.34276754 +O 14.65876560 10.99995500 10.21160060 2.86018574 0.71799478 -0.23781700 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=3.0 energy=-146.39347637 stress="-0.0010176856276843257 0.0001621179379526245 -0.0004690430944028915 0.0001621179379526245 -0.0020543057471132963 0.0014533475771462212 -0.0004690430944028915 0.0014533475771462212 -0.0018432391296069523" free_energy=-146.39347637 pbc="T T T" +C 8.09107160 9.96342640 8.13154820 -3.49293559 -1.51671470 -1.01652658 +C 9.05914440 10.93550280 7.80086880 4.09943615 0.74221120 0.45609686 +C 6.68987500 10.52026980 8.39149820 0.19374803 -0.71019079 -1.57432643 +C 11.48173100 9.23484700 11.57973780 0.15927591 -2.98477535 0.56813116 +C 11.04392640 10.59132140 11.17272960 1.33553241 0.18961121 3.10063553 +C 11.72586980 8.20032620 10.42274580 -0.79258003 6.44553041 -0.93227838 +C 10.92464940 11.54869760 12.39719000 4.02570990 1.60690883 -4.67557090 +H 7.99072100 9.20280400 7.35248220 0.09924001 -0.21752878 -0.48353902 +H 8.35090760 9.42293480 8.96372420 0.96174899 -1.52302462 2.51070734 +H 9.17454980 11.66900100 8.56799320 -0.05913238 0.82991225 1.12213573 +H 8.77918940 11.49917660 6.97881640 -0.54756695 1.22160131 -2.19651785 +H 6.68780020 11.19469120 9.17589860 0.13566362 1.68347306 1.96421129 +H 6.30730480 11.06022380 7.53079000 -0.11707135 0.25790738 -0.53343404 +H 5.94083020 9.78381060 8.63435500 -0.25752052 -0.77600421 0.09501499 +H 10.41900680 9.83919900 6.71682680 0.43556244 0.40140676 0.83304342 +H 10.77330460 9.99768380 8.22977900 4.20415887 -6.65583624 9.70593433 +H 12.41795480 9.27019920 12.15327180 0.27934534 0.32553990 0.18038273 +H 11.74014260 10.94211620 10.47449520 1.30704198 0.89293222 -1.25204408 +H 10.14357540 10.52386680 10.70981960 -3.13161219 -0.23369937 -1.61459694 +H 10.82926020 8.17371060 9.85901380 -1.26771348 -0.35320127 -0.79943615 +H 12.48249700 8.64124260 9.75718900 0.24034045 -0.19072421 -0.07352025 +H 11.99537280 7.30633160 10.71289040 1.50246910 -4.81205512 1.80857335 +H 11.91556740 11.67858700 12.84350040 0.13802174 -0.09209996 0.26497888 +H 10.28094020 11.23132400 13.05357620 -3.73386846 -1.89104854 3.81679955 +H 10.65060640 12.53608740 12.02322280 -0.25934457 0.31407990 0.02378356 +H 10.69645160 7.85438840 12.75084820 2.08406631 -6.35314289 2.03047868 +N 10.48023320 10.44883820 7.56598740 -5.62722821 6.26147042 -10.86908849 +O 10.46733400 8.65236760 12.47940220 -1.91478752 7.13746123 -2.46002829 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=3.0 energy=-145.81021428 stress="-0.0013677907488787145 -0.00021457586232180776 0.0007176223426764911 -0.00021457586232180776 -0.0023302547244359343 8.850205911081036e-05 0.0007176223426764911 8.850205911081036e-05 -0.0021019204788536136" free_energy=-145.81021428 pbc="T T T" +C 7.96898880 10.03051280 7.56105340 -4.28590604 -0.53510607 -1.07568444 +C 9.04360500 11.01143080 7.46676780 1.49075463 -3.60334142 2.20868499 +C 6.52762680 10.54633100 8.06041660 8.70511145 7.29290184 -1.62484624 +C 11.27131080 9.33638280 11.49532660 -0.66213222 -1.77072987 -0.12797187 +C 10.97044140 10.60461940 12.26258200 3.27920545 -0.80295269 -0.32034637 +C 10.06782940 8.81881900 10.67058140 1.50876736 4.28389688 2.14183807 +C 12.26024420 11.14107360 12.97262680 -8.19736880 -2.46421398 5.89837967 +H 7.74748380 9.53590800 6.60308980 0.28779993 0.10945682 -0.43301929 +H 8.15131340 9.22031640 8.18412040 1.05731331 -1.68956972 1.59092528 +H 9.15073300 11.44860140 8.40529580 0.27576564 1.23997742 2.08595295 +H 8.81535460 11.71811760 6.83405800 -1.28732255 4.14639570 -3.64644966 +H 6.70953940 11.02404700 9.00612440 -0.08606954 0.22812872 1.02171499 +H 6.26569920 11.40037840 7.40933680 -0.34942992 -0.23188723 -0.07999234 +H 5.84693620 9.93034140 8.12156120 -6.81196900 -6.65101315 0.41113796 +H 10.32012660 10.04752920 6.22568840 -0.09947369 -0.47925210 -1.74717630 +H 10.61767920 9.76893380 7.70037260 0.90094731 -2.20721340 2.34080887 +H 12.08962760 9.49413760 10.81049440 0.74753716 0.37667155 -0.53565576 +H 10.68060380 11.32582500 11.56033860 -0.72048559 1.29630986 -1.38130300 +H 10.16802360 10.42938840 12.90344560 -1.46782097 -0.24207818 1.59592259 +H 9.29220020 8.63257700 11.31021280 -2.32788385 -0.65939162 1.92017259 +H 9.74622760 9.58543560 10.01483320 -0.41439209 1.06744664 -1.01301254 +H 10.27223280 8.01341900 10.14924940 1.26407082 -4.30655632 -2.74338092 +H 12.98976880 11.29462820 12.42146320 6.92805158 1.37199035 -5.53187951 +H 12.49318660 10.42258560 13.77748100 0.32995435 0.01349952 -0.22208273 +H 11.96773940 12.03206860 13.50129820 0.02482915 0.87876659 0.27982899 +H 11.88569440 7.52953940 11.99661200 1.49599609 -5.98038413 -3.76639466 +N 10.33035080 10.47208700 7.11582700 0.21942548 2.36576569 -1.06345719 +O 11.69717940 8.26978300 12.41530960 -1.80527548 6.95248231 3.81728586 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=3.0 energy=-146.07830545 stress="-0.0014799629199532508 0.0003174395964822208 0.00019186285457499047 0.0003174395964822208 -0.0019753994215816733 -0.0001094291276778566 0.00019186285457499047 -0.0001094291276778566 -0.0027335043672108987" free_energy=-146.07830545 pbc="T T T" +C 8.05045200 10.06124020 7.80371840 -3.25859372 -0.48510109 1.14378096 +C 9.11096780 11.05028880 7.80851260 2.12514560 -3.73729499 -3.53398374 +C 6.61618240 10.63749400 8.13271920 1.97746983 -3.51070694 0.05283496 +C 10.59045600 9.43077640 11.89856300 1.83854800 1.61290518 -7.13475545 +C 12.10171220 9.11905360 11.62568460 -1.30343975 2.38353623 0.79835490 +C 9.70842320 8.54771820 11.04135720 1.45282812 1.08747307 -0.72826442 +C 13.07391700 9.80438760 12.57010460 -4.90831179 -0.02379741 0.61586748 +H 7.92424660 9.55141320 6.89843440 0.18212407 -0.69283344 -2.11163920 +H 8.21094780 9.25050360 8.48037680 0.44782832 -0.70562423 1.07092394 +H 9.14750320 11.52312980 8.65937200 0.48363548 2.73420131 5.00342089 +H 8.90214140 11.72669380 7.07373940 -0.57295407 2.38658135 -2.23747285 +H 6.64635860 11.03917980 9.07130620 0.00612601 1.36313616 2.89530585 +H 6.36644300 11.35963600 7.48041880 -1.03821319 2.77688574 -2.60731566 +H 5.83454400 9.88051200 8.15551420 -0.10052019 -0.41104482 -0.21618742 +H 10.45927840 9.89252100 6.78689600 -0.22809300 -3.32921242 -4.10117865 +H 10.79371400 10.04256120 8.29159980 1.00332742 -1.10078156 1.91471517 +H 10.37779940 9.34533480 12.84397820 -1.25691772 -0.41245592 5.71259434 +H 12.19394420 8.09997220 11.68676060 0.31543676 -3.01154480 0.26350895 +H 12.32116880 9.37048940 10.61138220 0.07320958 0.42690838 -1.13252328 +H 9.94005760 8.53395240 9.97175300 0.41661094 0.32675594 -0.09038440 +H 9.74274320 7.56621200 11.34617320 0.26690695 -2.76376537 0.95434285 +H 8.70978180 8.81421080 11.10539160 -2.39378315 0.86127193 0.25851089 +H 12.82025080 9.51349000 13.57201160 0.05650493 -0.37827968 0.99130084 +H 12.88360480 10.83743380 12.53852920 -0.02006217 1.83044932 -0.16750595 +H 14.01695420 9.60315240 12.37889480 4.84143820 -1.03209933 -1.00317208 +H 9.56463080 11.08187820 11.63571960 -10.38611503 3.01798421 2.66590649 +N 10.46387740 10.49239700 7.49510160 -1.02042777 4.73008088 2.74304118 +O 10.34368320 10.83955280 11.44485640 11.00029134 -3.94362768 -2.02002660 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=3.0 energy=-146.65555323 stress="-0.002216336634738142 -9.453385353006394e-05 -8.980302054848209e-05 -9.453385353006394e-05 -0.0017965344473462438 -0.0006349933064757901 -8.980302054848209e-05 -0.0006349933064757901 -0.002041200743752608" free_energy=-146.65555323 pbc="T T T" +C 7.94502740 9.72376120 7.95792800 -1.32668666 2.98926391 -1.82498428 +C 9.02240380 10.62953120 7.27555000 -2.90663730 -2.51576181 1.60305795 +C 6.64712300 10.54716280 8.28574860 0.92384296 -5.35738581 -5.50314274 +C 11.05084960 9.29666940 12.11913300 0.54779824 2.98305468 -2.19571242 +C 10.80369760 10.83898520 12.03088660 1.13279889 -2.78986139 -4.07442437 +C 11.28533340 8.85507120 13.43399840 2.44245158 -0.09503647 2.52897421 +C 10.47020940 11.29540780 10.57301540 2.16452455 0.74856282 3.86487474 +H 7.72063600 8.94905060 7.26199460 -0.39156748 -1.04485372 -0.68792742 +H 8.32625260 9.29981840 8.81532740 1.09885793 -1.08538015 2.27327331 +H 9.15018220 11.44056560 7.86355520 0.51613633 3.06632736 2.30914789 +H 8.65804360 11.00631460 6.39925880 -1.45664615 1.03375240 -2.78860040 +H 6.80429620 11.23849120 8.90991560 1.31660783 5.59094109 5.07831160 +H 6.23305000 10.94711320 7.37724560 -0.13952145 0.53710408 -0.76899433 +H 5.91654260 9.89135120 8.62045440 -1.66117314 -1.40245895 1.07208758 +H 10.20502240 9.21411800 6.45435520 -0.26251958 0.17734137 -0.28065352 +H 10.70214200 9.72030500 7.87066980 0.19213775 0.18091013 0.55113084 +H 10.21039340 8.85315560 11.71944360 -2.53865616 -1.31814600 -0.98471135 +H 10.06214560 11.07834440 12.65857340 -3.08500479 1.01349207 2.58868804 +H 11.68738220 11.26334300 12.35259820 2.18482817 1.35225203 0.79209573 +H 12.17028800 9.31587980 13.90639240 0.08897435 0.22582595 -0.18704332 +H 10.50764220 9.03606120 14.09107820 -2.10960643 0.62655229 1.44842625 +H 11.46374680 7.82338780 13.52780740 0.29401833 -1.97496565 -0.13633831 +H 9.64162020 10.86440520 10.22749920 -3.64837268 -1.87241621 -1.45414189 +H 11.26066120 11.11961840 9.94096200 2.12543815 -0.79498635 -1.64664408 +H 10.36557620 12.33737560 10.57861260 -0.50682091 1.95585570 -0.01205563 +H 12.33624720 8.09831100 11.29500680 0.51150790 -2.17836984 0.16793247 +N 10.22218280 10.05259000 7.04199760 4.11266925 -2.17391658 -1.02351996 +O 12.12128380 9.00415560 11.23411580 0.38062052 2.12230304 -0.70910661 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=3.0 energy=-147.65555758 stress="-0.0006820753691027771 0.00012718484176747763 -0.00038561995099610437 0.00012718484176747763 -0.0015769162632884178 0.00020630026409632654 -0.00038561995099610437 0.00020630026409632654 -0.002084152456507996" free_energy=-147.65555758 pbc="T T T" +C 8.06344200 9.83271760 8.16254880 -0.08605678 2.02745851 2.07209594 +C 9.20554400 10.84745020 7.89188500 -0.37346313 -1.47971037 0.91650019 +C 6.67279400 10.47730960 8.40904200 3.00276300 1.82274644 -0.35784904 +C 11.07413440 10.22196080 11.42805700 -1.44932948 1.60577176 0.53690904 +C 11.78038840 8.96509220 11.33632020 0.94971451 -0.38129937 -2.19653340 +C 11.87919740 11.34137480 11.92948840 0.14487668 1.31803841 0.22970111 +C 10.98661440 7.85481960 10.81120680 -0.69442061 -2.49778545 -1.19549399 +H 8.00355540 9.17598380 7.37396800 -0.15431731 -1.83436674 -2.20343917 +H 8.33454000 9.25821520 9.04727220 0.13926165 -0.33786275 0.35607749 +H 9.27950480 11.50369820 8.73072800 0.11000293 0.72323760 1.04566299 +H 8.90409360 11.46217280 7.09646120 -0.30295323 1.07121777 -1.61135681 +H 6.73024440 11.18836900 9.24250240 -0.05280045 -0.01161006 0.22067127 +H 6.39733160 11.06423260 7.54586880 -0.33334887 0.33561299 -0.63248958 +H 5.94984260 9.78035660 8.59582500 -2.11098684 -2.05445151 0.57683748 +H 10.46129940 9.77498100 6.82154460 0.12024427 -1.85983649 -3.01442083 +H 10.78767420 9.73491040 8.29776900 2.24706393 -4.38702563 5.55025005 +H 10.70838280 10.52392060 10.47777400 -0.49916817 0.19308297 -1.65823427 +H 12.66964000 9.09216320 10.71000500 0.24256819 0.22614403 -0.19273109 +H 12.13650400 8.70659360 12.25633320 1.16454326 -0.71913040 3.05920580 +H 12.28161820 11.16520120 12.88251340 0.65878850 -0.64578464 1.80873535 +H 12.70895520 11.57470920 11.32043980 1.28190893 0.15155852 -1.20133353 +H 11.37004980 12.29650220 12.04152160 -0.70949278 0.24366437 -0.18980730 +H 10.59494380 7.99965940 9.79945840 0.03049950 0.32702532 -0.34733718 +H 10.10643740 7.63284260 11.39155420 -0.59466452 0.06231739 0.64176727 +H 11.51691840 6.86656920 10.74384400 0.06336974 0.69506541 0.15883459 +H 9.49099700 10.83111300 12.40240100 -1.59502960 3.18444968 0.40539552 +N 10.51990660 10.27931360 7.62963480 -2.19253546 5.98305375 -2.91522553 +O 9.93511200 10.04549440 12.26767040 0.99296213 -3.76158147 0.13760764 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=3.0 energy=-145.78394057 stress="-0.0005461619453434981 0.0003716303447885139 -5.6812051067472426e-05 0.0003716303447885139 -0.002532689690587202 5.786259691750459e-05 -5.6812051067472426e-05 5.786259691750459e-05 -0.0034171910255850865" free_energy=-145.78394057 pbc="T T T" +C 7.89174740 9.88597740 7.89663340 2.08889727 2.33778935 -0.47898084 +C 9.11463340 10.85767280 7.89886640 0.27902347 -5.09588110 4.67704541 +C 6.66360340 10.57163060 8.16650240 -2.36835332 0.90199558 -1.33126566 +C 11.44068680 10.17518280 11.48150680 1.67010249 -1.42546700 -0.23256951 +C 11.05992960 8.67683520 11.36090660 -2.08010062 2.38566974 -1.00374572 +C 12.98982800 10.33546120 11.20341100 -4.79814412 3.70547724 8.59247553 +C 9.52564600 8.48382800 11.48682020 3.74792987 -2.84301554 -3.68427607 +H 7.86577620 9.41582040 6.98017060 -0.08404143 -1.20369488 -2.60067252 +H 8.05145420 9.13514800 8.57136720 0.65816067 -2.18651502 2.23439719 +H 9.13953660 11.30763620 8.89344200 -0.09763654 0.43762730 0.29496113 +H 9.00220340 11.55921680 7.24185240 -0.69131942 4.38493499 -4.17666205 +H 6.60714480 11.03542320 9.08683500 0.25572021 1.15322369 2.52782223 +H 6.41716000 11.36959340 7.46375240 0.19275572 0.30047280 -0.48969802 +H 5.77931740 9.96562460 8.15174160 -0.72335547 -0.94696753 -0.13585841 +H 10.47436600 9.80720980 6.87242300 0.32285848 -1.21287861 -3.36505107 +H 10.55701000 9.48927020 8.34520060 0.30647435 -2.05610512 2.34146129 +H 10.96349680 10.70184400 10.69772300 -1.03577587 0.86529253 -1.15972074 +H 11.41245140 8.31942620 10.39996040 0.17874358 -0.15493694 -0.50804601 +H 11.55742860 8.15694920 12.09697660 1.30010122 -1.44358477 1.97057620 +H 13.45865680 9.84587400 11.99993960 1.16452161 -1.22154417 1.28125125 +H 13.27224060 10.05079520 10.37422520 2.69325299 -2.94587646 -8.57138454 +H 13.21920480 11.37913760 11.38265120 0.27694539 0.68433802 -0.30372772 +H 9.03391960 9.01110060 10.75136340 -1.24968300 1.49362550 -1.90433297 +H 9.20501180 8.76011260 12.35694040 -1.95435236 1.70967093 5.45400157 +H 9.28658760 7.43915320 11.31996340 -0.19001836 -0.56396198 0.05205771 +H 11.24473420 11.47023940 12.82946700 3.68779625 12.54906727 1.33629361 +N 10.40569520 10.21589860 7.73338140 -0.12020070 3.16618891 0.53952909 +O 11.01319120 10.68514440 12.74393580 -3.43030236 -12.77494475 -1.35588037 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=3.0 energy=-146.59824059 stress="-0.00024006458152406963 -0.0001367330212886352 -0.0008510369158421314 -0.0001367330212886352 -0.0020909773158013117 -0.00012574742221578672 -0.0008510369158421314 -0.00012574742221578672 -0.0026610690323711906" free_energy=-146.59824059 pbc="T T T" +C 7.93314820 9.78540380 7.67967340 -0.17526256 4.17065083 6.56670745 +C 9.03317420 10.79212420 7.62782060 2.14602255 -0.12916183 -0.82431472 +C 6.61902360 10.49987780 8.14123180 1.27963002 -2.65885052 -1.30038622 +C 11.56468100 9.95774660 12.11931620 2.22259751 -1.68497954 0.68337078 +C 10.60197540 10.00335160 10.98275000 -2.29640777 -0.62127537 4.08341404 +C 13.02070100 10.26674220 11.68428000 -2.73068877 -0.14507894 0.72754622 +C 9.13487400 9.76054660 11.49050980 1.55699767 7.80609234 -3.22478041 +H 7.82903300 9.31334760 6.85440520 -0.82946298 -3.28551973 -5.92671023 +H 8.22068060 9.10185260 8.45873500 0.02729077 -0.93031834 0.54204338 +H 9.16719800 11.39063040 8.51778480 -0.22066427 0.00542749 0.87565262 +H 8.83660040 11.53508940 6.89032540 -0.44061002 0.87501366 -1.07633386 +H 6.69888320 10.94335180 9.06596180 0.55856592 1.24055938 2.40003553 +H 6.31164700 11.20840400 7.44692080 -0.67357279 1.56044231 -1.54899850 +H 5.85516500 9.76383680 8.24505460 -1.02069303 -0.76942222 -0.03127223 +H 10.38658500 9.78654260 6.49993540 -0.10393752 -2.64115599 -4.30104106 +H 10.70144220 9.69387520 8.01320600 0.76612364 -1.24973033 1.45510827 +H 11.29282800 10.63132960 12.91573320 -0.40925987 0.75410876 0.47766202 +H 10.69068060 10.93504060 10.57646840 0.09625139 2.83570021 -1.42331056 +H 10.85900760 9.30377960 10.29726860 0.88711596 -2.46212448 -2.42363572 +H 13.33206380 9.62541080 10.93189820 0.66967110 -1.46156500 -1.68221777 +H 13.06475300 11.25206660 11.36155620 0.10701159 2.24728225 -1.02811212 +H 13.67070840 10.22501380 12.48903520 1.49224034 -0.38367702 1.96776839 +H 8.86374740 10.54713240 12.23159440 0.21076502 -0.39077252 -0.06212459 +H 9.00949620 8.89574120 11.84968800 -0.97452661 -6.93709444 2.88153489 +H 8.45989380 9.95662240 10.65256140 -0.26892162 -0.24873369 -0.16648880 +H 12.13133880 8.52843540 13.37219720 5.30100026 -0.28901116 5.87269332 +N 10.41469620 10.28621520 7.28704000 -1.30730943 3.81664013 3.14481974 +O 11.56271120 8.60008800 12.72497060 -5.86996649 0.97655375 -6.65862988 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=3.0 energy=-147.15324446 stress="-0.0014395952606325786 0.000359498498806206 -0.0006842376088677476 0.000359498498806206 -0.0015553661984879714 0.0005769050165882935 -0.0006842376088677476 0.0005769050165882935 -0.0023154595204039567" free_energy=-147.15324446 pbc="T T T" +C 7.98101740 10.11819800 7.90093600 -2.09789927 -0.46841356 -0.09823339 +C 8.89719380 11.24336220 7.60398340 1.45029712 -1.42034760 -0.92838019 +C 6.55048580 10.57268600 8.34635860 3.11212604 -1.55093646 0.01222029 +C 11.54648500 9.85433960 12.13026080 0.81692662 -1.45987476 -3.83285583 +C 11.51524580 8.41923540 11.48848160 -4.05066798 3.37071344 -0.29004034 +C 11.75092400 9.84106500 13.52254800 0.91922808 0.02804172 2.67099666 +C 11.30212960 8.43687620 10.02200140 0.33727178 -0.35513495 0.05171706 +H 7.84590840 9.45771140 7.04122380 0.13578448 -0.09108114 -0.51777231 +H 8.38246440 9.47842960 8.65677560 0.51209143 -0.57469758 0.95128185 +H 9.02130840 11.83347420 8.45057040 0.26568213 1.33552671 1.94911664 +H 8.45006400 11.86224820 6.87498900 -0.49353153 1.03105691 -1.26612585 +H 6.64155640 11.13907840 9.20578100 0.16610886 1.53296732 2.12837647 +H 6.09460100 11.13250220 7.63195160 -1.48370194 1.80653656 -2.42469259 +H 5.94859080 9.75803280 8.59350980 -1.17192000 -1.72747020 0.32143925 +H 10.17580520 10.34152160 6.32366380 -0.06985303 -1.21247557 -2.12305632 +H 10.67293240 10.35499700 7.75042640 4.28187471 -4.99040080 6.33141973 +H 12.33606860 10.36014680 11.58366300 1.06955905 0.39985964 -0.06366439 +H 12.31844080 7.90891180 11.75962040 3.86098387 -2.40909173 1.28691110 +H 10.63154760 7.96633640 11.90473220 -0.58070755 -0.64114929 0.69118937 +H 10.98102440 9.33313060 14.04451280 -1.17615210 -0.79035555 0.63546155 +H 12.67427300 9.36646080 13.79757840 0.86192149 -0.47150285 0.16680109 +H 11.80051760 10.81958580 13.94954500 0.04140330 1.19116098 0.38896640 +H 12.07664840 8.89218720 9.49577880 1.97939229 1.11779234 -0.94755414 +H 10.44835860 8.92237120 9.66314140 -1.84200934 1.07093068 -0.01314824 +H 11.23891420 7.48158640 9.57901320 -0.04353928 -1.78780051 -0.33174288 +H 10.33561020 11.38820460 12.05425340 0.10364404 0.31309398 0.18969344 +N 10.25624340 10.85062220 7.14765960 -4.59690597 6.32811812 -4.31674926 +O 10.37820760 10.47722280 11.73850120 -2.30740731 0.42493413 -0.62157518 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=3.0 energy=-146.36150779 stress="-0.0019174446562989068 -0.0005048971939161628 -0.00027499838299974773 -0.0005048971939161628 -0.0012314187427194295 0.0002617227055720123 -0.00027499838299974773 0.0002617227055720123 -0.0020685130696422157" free_energy=-146.36150779 pbc="T T T" +C 8.03148520 9.92086800 8.22336860 2.39052655 -1.21983907 -0.13145986 +C 9.20257260 10.96305480 8.01179320 -0.25190458 -3.33246847 -2.92527973 +C 6.67397980 10.47411380 8.40261400 2.75842231 2.45473063 1.05095197 +C 11.52636240 9.84492000 11.78802980 -2.27332537 1.58527835 0.52585965 +C 10.03465160 9.35816920 11.69903880 4.43568505 -3.62575006 0.38716092 +C 11.54009220 11.27391140 12.40599280 0.52312721 -1.68708359 -1.98803367 +C 9.96889780 7.89877840 11.16890340 1.36024370 2.83394356 1.39989816 +H 8.07580160 9.18885680 7.37652300 -0.06999080 0.43041074 0.15774910 +H 8.35518120 9.30679900 9.08125840 -0.21519231 -0.06462767 0.18965736 +H 9.22749960 11.63314800 8.79614780 0.50126361 1.52635619 2.00834655 +H 8.92911200 11.49586680 7.12029500 -0.26999297 0.84885630 -0.69860065 +H 6.70629700 11.17965100 9.23707060 -0.26859219 0.06946730 0.49868283 +H 6.46500040 11.08205800 7.58706540 -0.86246282 1.20434462 -1.98855638 +H 5.95722220 9.78792480 8.54921760 -2.79864478 -2.66613014 0.56259954 +H 10.55863980 9.68171880 7.09785400 -0.30423087 -5.34169980 -4.84678579 +H 10.91390520 10.09074460 8.56513640 1.48667322 -1.04006132 2.13862712 +H 12.04545780 9.20284520 12.46174060 0.76597890 -1.01716590 0.72963959 +H 9.65345460 9.35100300 12.66208180 -0.91245604 0.26218971 2.26545630 +H 9.52324840 9.98896860 11.12641980 -2.36833602 2.81521229 -2.64725240 +H 10.99731080 11.94601460 11.78750640 -0.66831311 0.82696010 -0.75663144 +H 11.15538360 11.28491320 13.36131380 -1.17119811 -0.10322482 2.42814304 +H 12.53838300 11.60586040 12.48781440 1.59786969 0.65459667 0.02003040 +H 10.50915720 7.23059120 11.77031480 0.95098938 -1.04270653 1.24612225 +H 10.38004340 7.85946200 10.23066040 1.13696064 -0.12767813 -2.70063236 +H 9.01353000 7.58520740 11.11162100 -3.62213731 -1.20818841 -0.17900993 +H 12.82419640 10.22441480 10.51872800 13.01756334 6.96212421 0.07363864 +N 10.54867080 10.34761700 7.70739880 -2.05383324 7.13456008 4.00043180 +O 12.10860380 9.84058200 10.51153500 -12.81469307 -7.13240683 -0.82075299 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=3.0 energy=-82.51559938 stress="-0.0007175797318936886 0.0002149395800246095 -0.0002565433265370989 0.0002149395800246095 -0.0008716326851047758 0.00014167624658426175 -0.0002565433265370989 0.00014167624658426175 -0.0013393934302502089" free_energy=-82.51559938 pbc="T T T" +C 8.38376620 9.21996760 9.94517760 0.92784936 1.43637086 1.43724835 +C 9.55465820 10.18709180 9.95576280 0.46221888 -2.15907255 1.03638469 +C 7.09107020 9.89304980 9.96950320 -0.93437883 2.20508783 -0.40562782 +H 8.45449260 8.60589760 9.12245960 0.26445750 -1.71357579 -2.24424730 +H 8.46268260 8.60839580 10.81207220 0.20114411 -0.96623308 1.08282573 +H 9.52469320 10.82961580 10.79048980 -0.24831461 0.91146068 1.51619433 +H 9.51351960 10.81310740 9.15114660 -0.22329547 1.88577910 -2.66015919 +H 6.91489100 10.55375040 10.81140820 0.31256038 0.28494992 0.71012359 +H 6.91084180 10.55504380 9.11556980 0.24829410 0.12340135 -0.43431224 +H 6.25306480 9.26981260 9.97072960 -1.47180775 -1.61056711 -0.00276494 +H 10.98711880 9.03098960 9.16353020 0.47671879 -1.84445973 -3.01648345 +H 10.96651700 8.93945360 10.70462780 0.14416483 -0.95824546 1.41255940 +H 12.51423160 10.58592780 10.12144160 -1.66029791 -0.82703030 -0.23266030 +H 13.82330240 10.62621920 10.78869580 3.77096351 -3.22347864 4.34129791 +N 10.87583560 9.56707200 9.94668640 -0.13469445 2.35734494 1.58909169 +O 13.33210560 11.06605720 10.20965660 -2.13558243 4.09826798 -4.12947044 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=3.0 energy=-82.16372546 stress="-0.0010936900946195607 0.0006650883780016272 0.0002058220084595557 0.0006650883780016272 -0.000606943533799941 -3.4205604605961307e-05 0.0002058220084595557 -3.4205604605961307e-05 -0.0014418756771313389" free_energy=-82.16372546 pbc="T T T" +C 8.47623180 9.26629680 9.96985420 0.86223113 2.28849479 1.58485113 +C 9.70070160 10.24337140 10.02075840 -7.09255888 2.51292891 -1.32073057 +C 7.15181740 9.90977640 9.95664960 -0.62957833 -1.30888084 -0.64693534 +H 8.58841760 8.67576680 9.15235020 0.44365635 -2.07266176 -2.87145379 +H 8.54567500 8.63678380 10.81379580 0.21464001 -1.10286556 1.41770591 +H 9.54695200 10.88481220 10.85938500 -0.10737457 0.76553503 1.16485461 +H 9.57002100 10.94360840 9.16381380 0.12309431 -0.11909476 -0.00981551 +H 6.95270540 10.51087220 10.76557920 -0.24113088 1.59982697 2.49255833 +H 6.98989660 10.53099360 9.13369180 -0.08749426 1.21775470 -1.90381761 +H 6.32656580 9.20813400 9.93348200 -0.32273200 -0.64130322 -0.03285489 +H 11.07739860 9.04522680 9.26596140 -0.15101686 0.50603994 -0.06455571 +H 11.07273500 9.15422920 10.80560400 0.55413572 -1.43812709 2.73865686 +H 12.56753140 10.67907920 10.13216040 -0.40069750 -0.05544046 0.21940346 +H 13.81582960 11.04725480 9.44621220 2.22816676 0.01184619 -4.45202065 +N 10.88275740 9.70737580 10.03917200 6.49470623 -2.22012193 -2.53803155 +O 13.46012340 11.07163240 10.26913960 -1.88804724 0.05606909 4.22218533 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=3.0 energy=-81.78128383 stress="-0.0006200554090621768 0.00018299556752588458 -0.0003518507277421883 0.00018299556752588458 -0.0008573741697180056 0.00019661726797804988 -0.0003518507277421883 0.00019661726797804988 -0.0018680321202699704" free_energy=-81.78128383 pbc="T T T" +C 8.40906260 9.21105160 9.91582540 -1.37149768 3.15739473 2.46150060 +C 9.59422700 10.20744340 9.95408420 -2.78273569 -1.13347901 1.46913582 +C 6.97978580 9.87779380 9.95429460 6.24129479 3.75837060 -1.51780514 +H 8.47693740 8.60550640 9.11246160 0.38047981 -2.22200343 -3.06125220 +H 8.48285040 8.61255140 10.79310960 0.18698369 -0.93584075 1.04989200 +H 9.52678720 10.85147060 10.80951700 -0.36134984 0.56852455 0.89824616 +H 9.54818540 10.82608540 9.14609380 -0.31364241 2.06141087 -2.64870833 +H 6.95051440 10.53679880 10.77909460 -0.23221365 0.77488223 1.45724147 +H 6.92397960 10.56879920 9.09336540 -0.32808230 -0.27833288 -0.14523642 +H 6.24806840 9.25155780 9.97238940 -4.70770303 -4.12396126 0.01962438 +H 11.04684760 9.10207140 9.17323540 0.44918537 -1.02362756 -2.63397060 +H 10.96935240 8.95304880 10.65441000 0.17319559 -1.54210514 2.46950117 +H 12.41564020 10.69655660 10.10732240 0.45659318 0.36903044 0.12282947 +H 13.63898200 11.02693360 10.91294280 4.37926010 -2.52897002 8.23971912 +N 10.83526640 9.61993620 9.96486280 2.77602434 0.95082402 0.16903168 +O 13.25394700 11.24959620 10.18947440 -4.94579224 2.14788260 -8.34974917 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=3.0 energy=-81.24443332 stress="-0.00018258649901777422 -0.00037767505289014886 -0.0001308017338908357 -0.00037767505289014886 -0.0010793879947745646 -0.0006553367564905114 -0.0001308017338908357 -0.0006553367564905114 -0.0026405188947817657" free_energy=-81.24443332 pbc="T T T" +C 8.45899980 9.18372080 10.00037960 -0.63375279 4.92165301 -5.99766301 +C 9.66449840 10.16121420 9.96372300 0.43481875 -2.66606711 -1.32627286 +C 7.10722840 9.95439960 9.96774240 3.56749510 0.34292514 -2.05492687 +H 8.50745060 8.56975400 9.08928180 0.07455278 -0.21413162 0.00050771 +H 8.51353940 8.61411840 10.76830700 0.37396568 -4.02317688 5.46949942 +H 9.62152520 10.79195380 10.79265120 0.22334428 1.20007522 1.80835997 +H 9.63355280 10.78923140 9.09993660 -0.27023243 0.62960423 -0.91642532 +H 7.03662280 10.55981860 10.78379400 -0.26101808 1.95160918 2.65506878 +H 7.01760100 10.60129620 9.08929680 0.11802022 -0.00257313 -0.25057129 +H 6.33260260 9.31763360 9.97523820 -3.11126061 -2.55247949 -0.02933810 +H 11.09098440 8.96281780 9.15268040 0.74415710 -4.23600349 -6.80930454 +H 11.02047140 8.85938420 10.67275220 0.39654096 -1.61314736 1.91526672 +H 12.67231860 10.45221740 10.04421820 -2.97083871 -1.45212282 -0.36928107 +H 13.57210540 11.20418280 10.82988200 1.11125131 5.49557029 10.98828352 +N 10.98422000 9.44559220 9.89929660 -1.65086434 6.24613614 5.54534940 +O 13.51331740 10.84069300 10.08771200 1.85382080 -4.02787132 -10.62855247 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=3.0 energy=-81.96484433 stress="-0.0003387272183069419 -5.4262088755601945e-05 9.824242718097214e-05 -5.4262088755601945e-05 -0.0009110234171755554 -0.000651318036009629 9.824242718097214e-05 -0.000651318036009629 -0.00145061525666222" free_energy=-81.96484433 pbc="T T T" +C 8.41097080 9.27626700 9.96016100 1.07508328 2.48186210 0.41625330 +C 9.63499640 10.25652380 9.96509380 0.27469484 -4.98271872 -5.39009253 +C 7.08769720 10.00203720 10.04628640 0.14061269 -4.49209594 -6.56715123 +H 8.51152640 8.62805400 9.13966060 -0.12394156 -0.86038794 -1.70038169 +H 8.55121200 8.65216160 10.78161480 0.12001788 -1.34874801 2.01638827 +H 9.61451900 10.84702480 10.72102640 -0.18233378 4.01592424 5.29852464 +H 9.56570160 10.86214060 9.05853560 0.13748993 0.26650075 -0.22113662 +H 6.99755680 10.55723720 10.81875180 -0.66242160 3.99756238 5.49517892 +H 6.95649840 10.57273380 9.10287320 -0.07645304 0.20214783 0.39196628 +H 6.28958160 9.23312880 10.00360780 -0.04752395 0.31687510 0.26497369 +H 11.04279980 9.00925920 9.12578020 0.09373363 -0.90496957 -1.23769463 +H 11.06475460 8.98623380 10.71069820 0.24072311 -1.71824803 2.28895327 +H 13.93018140 10.69229300 9.74899800 2.43750004 -1.26377611 -0.72500672 +H 12.53857900 10.69418580 9.95144280 -4.94950538 -3.13857415 -0.17931384 +N 10.96786680 9.56241960 9.94218840 -1.06871883 2.88475248 -1.07942858 +O 13.23961780 11.24967740 10.01198900 2.59104275 4.54389360 0.92796747 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=3.0 energy=-81.64155317 stress="-0.0004888171752306224 -2.3410639946344676e-05 1.1152091328781424e-05 -2.3410639946344676e-05 -0.001237692039851291 -0.00016225518873830267 1.1152091328781424e-05 -0.00016225518873830267 -0.002101734076183569" free_energy=-81.64155317 pbc="T T T" +C 8.31301420 9.25064720 9.98279480 2.76879156 -0.17039240 -0.41524900 +C 9.60960760 10.15172180 9.99416680 -1.13655983 -1.48009929 -1.68292226 +C 7.03383240 9.98031280 9.91330700 0.80221529 -4.34486430 4.18841333 +H 8.45343660 8.60648880 9.12781400 -0.13836183 -0.56859130 -0.77917634 +H 8.43445560 8.57869500 10.82559840 -0.40251038 -0.27950450 0.68010314 +H 9.52270200 10.77402320 10.80747680 0.15398539 1.63854914 2.39618796 +H 9.55017500 10.81089580 9.14960140 0.01864080 0.57166199 -0.91606128 +H 6.92883920 10.54328340 10.76773060 -0.36872437 1.77600256 2.26575948 +H 6.95138600 10.54099400 9.14927300 -0.61200900 4.13482738 -5.85214503 +H 6.24146920 9.27600160 9.95709440 -1.19048766 -0.82616014 -0.20771091 +H 10.97889200 8.94294840 9.27000680 0.73099029 -5.01854284 -6.87106568 +H 10.97279660 8.96138640 10.74341640 0.67580516 -2.67173109 4.12250973 +H 13.82184860 10.81390720 9.38601040 1.01671226 -0.06620532 -1.11628894 +H 12.56568800 10.53506040 10.03926000 -4.86378226 -2.60070300 -0.48564972 +N 10.90165560 9.48584580 9.97280860 -1.35554799 7.13376484 3.02946201 +O 13.33281980 10.98298520 10.17673360 3.90084258 2.77198828 1.64383350 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=3.0 energy=-82.06419228 stress="0.00015119586495965928 -0.00018506975208010726 3.927757975183656e-05 -0.00018506975208010726 -0.0008276594245507543 -0.00036772429603037187 3.927757975183656e-05 -0.00036772429603037187 -0.0019671057479457637" free_energy=-82.06419228 pbc="T T T" +C 8.38659560 9.16795140 9.94137760 -0.40567434 3.81891350 3.75728535 +C 9.59416000 10.14861820 10.00555380 0.62647479 -4.93836530 0.28511937 +C 7.05156300 9.96921660 9.98722920 1.52986170 -0.48860300 -1.74288970 +H 8.45973980 8.57800960 9.13666280 0.15253863 -2.35941260 -3.39307313 +H 8.42091200 8.55119780 10.83528800 0.10230428 -0.47418751 0.35632705 +H 9.55177540 10.72676620 10.85123880 -0.06598000 1.47780999 2.46663619 +H 9.56674520 10.77280360 9.22072500 -0.09767560 2.46727382 -3.24310237 +H 6.94172200 10.58499980 10.84191480 0.05059529 0.73951617 1.16562148 +H 6.98687980 10.59921140 9.08646580 -0.06038099 0.15658269 0.04513819 +H 6.23910920 9.29510660 9.93798940 -1.27475063 -0.90171559 0.03021630 +H 10.98796780 8.88525920 9.29129680 0.69692221 -5.88612822 -7.60900517 +H 11.00273820 8.93932720 10.79606020 0.49183925 -1.80124962 2.85389767 +H 12.42558900 10.64276180 10.09877640 -1.36717538 -1.07151096 -0.10251107 +H 13.39418380 11.54575580 9.42842140 0.74276949 1.19445776 -2.42461652 +N 10.91903840 9.42828720 9.97940060 -1.74283500 8.20031001 5.03390837 +O 13.20015780 11.18303820 10.25608780 0.62116630 -0.13369114 2.52104800 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=3.0 energy=-82.34780155 stress="-0.00037919943538849076 -4.932466806346249e-05 -9.34814539518214e-06 -4.932466806346249e-05 -0.0009008618346205243 -0.0003097497638882037 -9.34814539518214e-06 -0.0003097497638882037 -0.0013604585609991195" free_energy=-82.34780155 pbc="T T T" +C 8.43303540 9.27009880 9.95642160 0.88056753 0.96765457 0.88138891 +C 9.61386420 10.28738340 9.98417680 0.70473480 -5.82085609 -4.17073031 +C 7.09135840 9.93431600 9.97120080 1.55368126 0.96024008 -0.71269117 +H 8.51696820 8.62059640 9.11301560 0.24863337 -0.56626700 -1.04047502 +H 8.55143840 8.62763740 10.82199220 -0.05239489 -0.41797633 0.59280251 +H 9.57934920 10.87810640 10.75510980 -0.02379296 3.33859810 4.70635387 +H 9.54536360 10.84711100 9.11376540 -0.24832097 1.59509090 -1.86465745 +H 6.97156320 10.55534300 10.81228720 -0.13553516 1.06165125 1.44229583 +H 6.94111720 10.55670640 9.10386000 -0.03157076 0.45767508 -0.69170302 +H 6.32664260 9.25529080 9.99048000 -2.24065660 -2.06960753 0.02581060 +H 11.03648760 9.04778400 9.12576480 0.07408998 -2.62476857 -3.90818784 +H 11.04942540 9.05417000 10.66009480 0.56534338 -1.89175524 2.59144346 +H 13.98384640 10.60717860 9.85195120 2.13787714 -1.49250561 -0.37323793 +H 12.53357520 10.69811940 9.93981760 -2.50693788 -1.26571461 -0.11773763 +N 10.95920880 9.60193900 9.87671880 -1.32645938 4.91802666 2.14601470 +O 13.30829940 11.22629060 9.99536380 0.40074113 2.85051435 0.49331049 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=3.0 energy=-81.95628001 stress="-0.0007971123679000573 -0.00046276669524099453 5.462160592276195e-05 -0.00046276669524099453 -0.0007826316048563328 -0.0003780857005000681 5.462160592276195e-05 -0.0003780857005000681 -0.0013527429884214674" free_energy=-81.95628001 pbc="T T T" +C 8.43993460 9.24498600 9.99372900 -1.59322915 2.39689853 0.34368697 +C 9.54352280 10.21593200 10.00964080 2.64166526 0.67800534 -1.49221003 +C 7.06327540 9.96977460 10.01595980 2.87310452 -2.34820651 -5.33216535 +H 8.53595640 8.65496340 9.15334580 0.00643252 -1.57451939 -2.21054406 +H 8.51442160 8.61938660 10.82078920 0.12174799 -1.43013970 1.90300877 +H 9.51730120 10.87035520 10.84918380 -0.14889683 0.64487436 1.16751608 +H 9.53636480 10.91579300 9.14016400 -0.34445763 -0.34021379 0.14699088 +H 6.94715140 10.52436040 10.79629140 -0.67448695 3.63276868 5.07250334 +H 6.94927940 10.57118660 9.10078900 0.09999873 0.19895704 0.06758084 +H 6.31934040 9.26426420 9.96157320 -2.14061076 -1.90745931 0.03412770 +H 11.08174980 9.09775160 9.21680980 0.45497112 -2.10231167 -3.20084414 +H 11.04338940 9.09157100 10.74326180 0.64155137 -2.63038707 3.63646538 +H 12.61102480 10.60711660 10.03067620 -7.60784720 -1.80186765 0.40103137 +H 13.57875940 11.72409280 10.37692080 -0.23987454 -0.74591381 -0.30546969 +N 10.95017780 9.64100300 9.98514560 -2.11330119 4.67194991 -0.12009156 +O 13.45449880 10.82660260 9.99087280 8.02323273 2.65756505 -0.11158650 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=3.0 energy=-81.83998429 stress="-0.0005974674312261691 -0.00039311442435448126 0.00010392107077237412 -0.00039311442435448126 -0.0006960060304981826 0.00041421191732820975 0.00010392107077237412 0.00041421191732820975 -0.001323802115487716" free_energy=-81.83998429 pbc="T T T" +C 8.46325620 9.22338340 9.92576240 -0.51274678 4.39381562 2.42539773 +C 9.61731600 10.30179500 9.95287580 0.58676967 -5.57856404 5.99774852 +C 7.09056880 9.95781620 9.97712120 2.85382322 -1.96165119 -0.42646154 +H 8.56733320 8.64490620 9.10491060 0.20725702 -2.06910159 -3.04416268 +H 8.52478080 8.61047820 10.79684800 0.34440682 -0.70455677 0.90720448 +H 9.52739560 10.86916300 10.89424000 -0.27133824 0.27294241 -0.21490400 +H 9.57783840 10.90132580 9.18374560 0.13501354 3.26227945 -4.40450627 +H 6.94965300 10.52905920 10.81683280 -0.15936918 1.47133951 2.43236127 +H 6.98946080 10.55251920 9.15414720 -0.26275019 1.99855618 -2.52362138 +H 6.34669380 9.25994840 9.90787840 -2.36036960 -2.04054760 -0.00583495 +H 11.10629600 9.08555220 9.21304500 0.20299613 0.14414560 0.76831340 +H 11.04629440 9.01846460 10.81880580 -0.04961919 -3.15364425 3.96215559 +H 13.62920740 11.53995900 10.51581060 0.28654604 0.91796728 0.67738053 +H 12.62523480 10.57734360 10.04254880 -6.74676704 -1.93675219 0.77619407 +N 10.96257480 9.60735720 10.10288660 -0.89150591 3.89511069 -5.88054754 +O 13.47076940 10.80324040 9.94100840 6.63765368 1.08866091 -1.44671724 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=3.0 energy=-122.36027274 stress="-0.002034161738281183 -9.915642753585735e-05 0.0006430808355482901 -9.915642753585735e-05 -0.0010134102376236596 -0.00018404941513424435 0.0006430808355482901 -0.00018404941513424435 -0.00251141942639936" free_energy=-122.36027274 pbc="T T T" +C 7.45684920 8.42344620 8.56629880 1.41521069 1.00717491 -1.13356947 +C 8.69385540 9.31168580 8.26894920 -1.89627025 -1.07936407 -0.54523399 +C 6.21118800 9.17204600 8.72988560 -0.09153249 2.36411733 -0.02805344 +C 11.22809440 10.85279700 10.39563080 -1.86909378 3.68794297 1.63347888 +C 11.81501940 12.08823480 9.67183680 3.36636670 -2.67588213 8.64462914 +H 7.37061300 7.70620820 7.78645280 -0.15303313 -0.96610256 -1.09406448 +H 7.66858720 7.88112800 9.42828840 0.47687932 -1.24822195 2.01057280 +H 8.70246380 10.04841000 8.99710800 0.12938250 1.79908076 1.90992441 +H 8.50270480 9.84737660 7.36571960 -0.13245473 0.54434971 -1.17380857 +H 6.23536260 9.90196040 9.55478260 0.26639274 0.07119686 0.08324135 +H 5.92119360 9.75165680 7.84893240 0.10520572 0.14751762 -0.36514486 +H 5.39037160 8.57636640 8.94319180 -1.83227340 -1.60479974 0.45980590 +H 10.04748040 8.16336860 7.40163320 0.37855186 -1.69344716 -2.83762704 +H 10.08833300 8.04640700 8.95574860 0.16981833 -0.32609121 0.67848277 +H 11.46425260 9.99939640 9.91579060 0.90466465 -3.24905537 -1.58617901 +H 10.13972420 10.94756360 10.49463700 -0.16106015 -0.12738321 -0.31947942 +H 11.54914860 12.94272820 10.18724320 -0.89724122 2.17030825 1.05173131 +H 12.90354560 12.03592340 9.78751620 0.19255582 -0.07770329 -0.33635716 +H 11.55422820 12.10773420 8.78195380 -2.51295908 0.11807726 -8.59139813 +N 9.95435520 8.69353800 8.19450120 1.13283954 0.95273931 2.00711588 +N 11.62611260 10.66896660 11.90594400 8.98093794 4.06087769 -12.59334971 +O 12.81754120 10.83472540 12.05356620 3.42211145 0.45194996 1.01874525 +O 10.88079140 10.37777260 12.64603480 -11.39499904 -4.32728193 11.10653758 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=3.0 energy=-122.97897056 stress="-0.0002880294556848398 -0.0004382142398566699 0.0008163464395997259 -0.0004382142398566699 -0.0020124978658033355 0.0009817496083637774 0.0008163464395997259 0.0009817496083637774 -0.002167375983969919" free_energy=-122.97897056 pbc="T T T" +C 7.53059980 8.50956660 8.40054240 0.26058166 4.57113765 3.96297802 +C 8.89674420 9.14501360 8.81605920 -1.49403293 -0.40693203 -0.21971630 +C 6.33280760 9.49995540 8.68265240 0.39127428 -5.93692215 2.22973275 +C 11.60939640 9.87930420 11.17042860 5.00451562 3.40692012 -3.46782140 +C 13.16284560 9.95349860 11.23549160 -2.61968822 0.75809403 1.60458457 +H 7.55150900 8.27958040 7.45176120 0.17132387 -1.26920050 -5.47991079 +H 7.44212900 7.64363600 8.93969580 -0.59687410 -2.51442696 1.63450438 +H 8.82924200 9.42769680 9.85196480 -0.03159760 0.08466412 0.98737804 +H 8.98813380 10.07653460 8.30460900 0.31127181 1.04135256 -0.71157922 +H 6.30328240 9.67825120 9.73998580 0.03882150 0.49986084 0.89656201 +H 6.39208100 10.33358460 8.17039800 0.29773540 4.40592344 -2.74680855 +H 5.40440380 8.94989740 8.48095480 -0.18691529 0.20523068 -0.28887174 +H 10.21099240 8.20600660 7.60888520 0.20125598 -0.04547999 -0.29440700 +H 9.96861180 7.50196460 8.99013980 -0.39936922 -4.32420623 2.02543067 +H 11.21065240 9.35239380 11.85777520 -2.81699527 -3.85902904 4.97884848 +H 11.34358700 9.54311480 10.22811460 -0.70316825 -1.23808087 -2.31925212 +H 13.53113560 10.64246220 10.55836060 0.72104855 1.46596361 -1.81167872 +H 13.44915100 10.31888640 12.20573080 0.31104888 0.05669661 0.84568111 +H 13.56374860 9.01844040 11.06550200 0.97379560 -2.28402452 -0.37277663 +N 10.07176580 8.34952320 8.60475440 1.02547310 3.71654868 -1.98005917 +N 11.00162020 11.17944360 11.21906760 -0.51276320 0.65458375 0.92362542 +O 9.98212720 11.32030380 11.85342080 -3.10494794 -1.09223681 2.13274759 +O 11.46015360 12.14204800 10.67102280 2.75820577 2.10356302 -2.52919139 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=3.0 energy=-122.34046181 stress="-0.0009742927400978839 0.0002166137462589543 -0.000206516413798865 0.0002166137462589543 -0.0016366340114803903 0.0008614001802815472 -0.000206516413798865 0.0008614001802815472 -0.002445713593076542" free_energy=-122.34046181 pbc="T T T" +C 7.70726680 8.56416360 8.63138240 -0.77985420 1.31069807 0.58527348 +C 8.82785880 9.58548620 8.31928220 1.20743416 -3.95164797 7.77895933 +C 6.27716960 9.17871280 8.71864040 7.37567801 5.56167207 -0.46614951 +C 12.25629280 10.87721040 10.73065780 1.13458412 1.03270695 6.67895281 +C 12.58332660 12.31427580 11.23442460 -0.62048263 -3.87262961 -1.17047575 +H 7.69304980 7.84058300 7.87328500 0.06952762 -1.48084571 -1.46976498 +H 7.90194580 8.02675520 9.56045060 0.31642551 -0.01852002 0.35581308 +H 8.79192580 10.32580980 9.12658360 -0.09010120 0.42297163 -0.03574530 +H 8.70463100 10.01667860 7.48092860 -0.80717673 3.17302316 -6.42703160 +H 6.30741820 9.94938600 9.50618080 -0.19297727 -0.06144210 0.15635251 +H 6.09591580 9.72706860 7.82907820 -0.48993850 0.55330341 -1.28573834 +H 5.59922960 8.56332440 8.89777900 -6.09944482 -5.72556734 1.56133331 +H 10.30580600 8.41087440 7.68476980 0.79803243 -2.84079748 -3.59750975 +H 10.31477360 8.46065160 9.21603920 0.09290593 -1.39587058 2.44149807 +H 13.02991760 10.18465460 10.99503060 0.85962600 -0.45082701 -0.13388656 +H 11.99887860 10.84185680 9.79605800 -1.64034187 -0.28973443 -5.63564239 +H 11.82553500 12.95660200 11.05111720 -2.68785117 2.17481367 -0.69770368 +H 12.82387160 12.31509780 12.22301860 0.56314886 -0.12149322 3.21990009 +H 13.42133060 12.59790000 10.73983000 2.79309249 1.17530213 -1.82749755 +N 10.20297400 8.99056280 8.41616020 -1.37072628 4.47164331 0.47195055 +N 11.05970280 10.32807100 11.54945200 1.63303525 4.84173927 -4.43286679 +O 11.16910700 9.35600920 12.15959800 0.98658942 -6.34551840 4.03356828 +O 10.06167860 10.98838560 11.41855220 -3.05118511 1.83702022 -0.10358932 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=3.0 energy=-122.97935963 stress="-0.0015948239269177082 -0.000692415383920699 -0.00108326788536796 -0.000692415383920699 -0.0010942661734288615 -7.345436731016367e-05 -0.00108326788536796 -7.345436731016367e-05 -0.0014952160822343217" free_energy=-122.97935963 pbc="T T T" +C 7.64138100 8.57780100 8.53897160 -2.47836321 -0.43897769 -0.13082403 +C 8.76660340 9.47902200 8.35101960 2.06324389 1.05759463 -1.53002631 +C 6.26410540 9.25228760 8.85951580 3.41801878 0.11078367 -1.43100574 +C 11.40399380 9.70791900 11.38522020 6.77207137 2.95780412 -0.82654740 +C 12.60152900 9.47098340 10.39189500 -0.24569936 -2.54223942 6.68071984 +H 7.50934660 7.94559920 7.67103540 -0.05166303 -0.39054562 -0.68805801 +H 7.84548260 7.90585720 9.33062080 0.42866063 -1.06251384 1.27826267 +H 8.91459380 10.11550540 9.20619520 0.22468420 0.39708051 0.83939021 +H 8.59319060 10.19231980 7.53253220 -0.25605408 0.09537338 -0.16069815 +H 6.39031940 9.87944520 9.67205040 0.16230478 1.37241195 2.19322036 +H 6.03157140 9.89602360 8.06059160 -0.64863453 0.94946813 -1.44263093 +H 5.50290260 8.59471720 9.02337840 -2.17099606 -2.10950512 0.45807771 +H 10.08081040 8.42956680 7.15590140 -0.21721431 -1.75745195 -3.42428319 +H 10.27136300 8.14755500 8.71806740 0.26718594 -0.31496785 -0.04198477 +H 11.65242660 9.48423340 12.36120740 0.82265444 -0.99050917 2.32039976 +H 10.60253280 9.28585480 11.11149760 -6.27051617 -3.36516107 -2.15671095 +H 12.37104680 9.68703080 9.48058580 -1.52278556 1.33986060 -5.83933709 +H 13.43382800 9.99387340 10.76464780 1.28224724 1.05942104 0.36001809 +H 12.85651360 8.41155980 10.52959240 -0.00713361 -0.16447677 -0.41696336 +N 10.09712500 8.85404640 8.00469200 -0.73233810 2.09853635 4.11047109 +N 11.13601820 11.12926360 11.45284000 0.49731633 0.47612374 0.00401735 +O 11.98544320 11.93459080 11.73436200 3.79534514 1.01680584 1.03803497 +O 10.03659460 11.52808580 11.22729380 -5.13233471 0.20508452 -1.19354213 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=3.0 energy=-122.21208272 stress="-0.00064516910718861 -0.0010393509731583272 0.0003318624820118209 -0.0010393509731583272 -0.002373898083783598 0.0009375606038053105 0.0003318624820118209 0.0009375606038053105 -0.002224505983753773" free_energy=-122.21208272 pbc="T T T" +C 7.58064060 8.51263700 8.54050460 -1.80955448 1.45565509 0.62508833 +C 8.79551580 9.24337460 8.83260000 3.61671434 1.71931408 0.31018517 +C 6.33396880 9.42732420 8.68804960 0.46592701 -3.27845679 2.70699162 +C 12.09008660 10.18615160 10.81179480 -0.47587799 1.83435506 0.21782499 +C 12.09372680 9.27367840 11.97265180 -3.47482640 -4.27449709 -8.04387052 +H 7.61757780 8.10351400 7.57734760 0.00831235 -0.77511399 -1.88282679 +H 7.51346500 7.71537900 9.22163340 -0.32644849 -1.53587624 1.15023908 +H 8.83502280 9.71744800 9.83399220 -0.44828649 -0.23892349 -0.01497083 +H 8.96246760 10.11875840 8.15787960 -0.30708353 -0.32277516 0.04764031 +H 6.26547320 9.82967400 9.70967160 0.09303396 0.05191417 0.00031330 +H 6.35478740 10.18365220 8.03433460 0.12678311 3.18420691 -2.69511708 +H 5.43550960 8.84913580 8.52410920 -0.56916972 -0.30618120 -0.13740967 +H 10.22721860 8.16175620 7.84262040 0.37681265 -0.82664310 -2.28689751 +H 10.04995980 7.70155620 9.32663940 -0.08170206 -2.02886631 1.51191741 +H 11.76314620 9.80004400 9.88919000 -0.79924714 -1.14905465 -1.30127306 +H 13.00009600 10.63683860 10.59622780 2.36779252 0.81055962 -0.23162859 +H 12.33905400 9.66337600 12.77216400 2.48264545 3.89879239 8.09717837 +H 11.09490040 8.81303780 12.02038440 0.02240166 0.05646771 0.40021418 +H 12.74933920 8.46145560 11.68756260 0.58322031 -0.49171657 0.10711462 +N 10.11578680 8.48578680 8.75425540 -1.17169392 2.89505696 0.65202818 +N 11.17996660 11.48217300 10.91877500 -2.46399005 -16.71774172 8.60583174 +O 10.21780720 11.23602540 11.63792640 -2.50511835 0.15788557 1.52061173 +O 11.41535420 12.39134680 10.39439060 4.28935528 15.88163877 -9.35918498 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=3.0 energy=-122.37219031 stress="-0.0007164272497166126 -0.001113088854779025 0.0005062328019709923 -0.001113088854779025 -0.00168904712181405 8.891289396600337e-05 0.0005062328019709923 8.891289396600337e-05 -0.0016620879592353119" free_energy=-122.37219031 pbc="T T T" +C 7.83043400 8.66625660 8.81763240 -0.93754565 2.67052916 2.02058081 +C 8.70080660 9.68719260 8.08502980 3.82808037 -1.67758340 6.51840414 +C 6.41133420 9.26881960 9.14681800 0.11414312 -4.56916901 -4.09280991 +C 11.20063660 10.81062980 12.37957840 -0.64017074 2.29968569 -1.96049746 +C 9.77761780 11.32631640 12.02407920 4.57073848 -0.92266754 -3.85259156 +H 7.75457380 7.82769960 8.24266880 -0.56322634 -2.64332419 -1.92859176 +H 8.25715980 8.30244420 9.76597420 0.43887717 0.33286892 -0.00003569 +H 8.81919780 10.54059520 8.80249480 -0.24295704 -0.01844351 -0.58703423 +H 8.27966540 10.00650340 7.26234060 -2.14732619 1.67648316 -4.68342222 +H 6.44449880 10.04242880 9.76586880 0.16763176 3.52364373 2.88823997 +H 5.96637400 9.56290540 8.16581860 0.02632174 0.20538832 0.47284239 +H 5.74094300 8.46278560 9.51215460 0.19220682 0.34536179 0.19573112 +H 10.08108980 8.41327980 7.32532280 0.12862838 -1.93870213 -1.39267191 +H 10.61045420 9.02169640 8.67746380 0.80792415 -0.27782345 2.04451031 +H 11.16904320 10.06072580 13.07491040 -0.02386777 -2.19354040 1.82182931 +H 11.81742100 11.62899300 12.70182180 0.47477862 0.59334046 0.44675967 +H 9.85701660 12.07683360 11.23612480 0.00540082 0.44022468 -0.01204260 +H 9.26563400 10.53953480 11.59716360 -1.53860040 -2.01317370 -0.83491895 +H 9.32491780 11.67936660 12.81316960 -2.50629952 2.00353894 4.42834948 +N 10.10718640 9.22379960 7.86513060 -1.78161171 2.39600760 -1.40526084 +N 11.93939560 10.28204680 11.13271080 -12.41192829 -9.84235101 8.35936649 +O 11.53908200 9.12429460 10.80824040 0.06223321 -0.25754048 -0.20777545 +O 12.67215900 10.89668500 10.62811140 11.97656901 9.86724637 -8.23896111 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=3.0 energy=-123.01101415 stress="-0.00033141122090201954 0.0003886055144713794 8.153790805833235e-05 0.0003886055144713794 -0.0026200068179149903 -0.000812333898212878 8.153790805833235e-05 -0.000812333898212878 -0.001910440684418206" free_energy=-123.01101415 pbc="T T T" +C 7.67462800 8.61212780 8.63336520 0.91278097 0.26235565 -0.45969147 +C 8.74806780 9.49804120 8.12330480 2.46587797 0.33439597 0.29167063 +C 6.35913260 9.24093720 8.80162060 0.51200421 -1.37158600 -0.30108934 +C 11.22481420 10.09454160 12.29901100 -3.30781715 5.91264602 0.23230994 +C 9.76223820 9.91266820 11.98211120 0.69184398 -0.48120659 -0.75226374 +H 7.64434540 7.81712660 7.96492180 -0.43475913 -1.94490308 -1.63340833 +H 8.04161440 8.16982400 9.49981040 0.54765888 -0.93310155 2.28593615 +H 8.90848840 10.34902780 8.76500080 0.09790076 0.60031758 0.80587196 +H 8.47856540 9.96684340 7.23224360 -0.92541155 0.77429529 -2.05693930 +H 6.42113780 9.97027040 9.50666120 0.02057509 2.47475386 2.41614477 +H 6.06959220 9.69346600 7.92083040 -0.91871411 1.10532323 -2.27462382 +H 5.61809200 8.55426080 9.09635640 -1.19345919 -1.11215396 0.43867809 +H 10.09231460 8.16273300 7.43331760 -0.29762207 -6.70717063 -3.45814464 +H 10.64292680 8.86938300 8.72212440 0.24417450 -0.08435250 0.11556044 +H 11.73434940 9.27080880 12.34230520 3.06991492 -4.96129896 0.17946047 +H 11.32844160 10.71873760 13.19197120 0.12873502 -0.18366694 0.26926465 +H 9.21388380 10.81533760 11.89869900 -0.41099979 1.37293611 -0.09128743 +H 9.62419980 9.36404240 11.06159180 0.00609703 -0.34386330 -0.60612752 +H 9.28734560 9.35264500 12.73294880 -0.68257888 -1.02488404 1.37447489 +N 10.14018700 8.96476440 7.84353940 -0.98079000 6.63042099 3.82288263 +N 11.81449540 10.95616780 11.19987060 -1.49787391 0.70006818 4.49673158 +O 12.16888460 10.39085360 10.25286760 2.17535254 -3.98200712 -6.14184264 +O 11.88222000 12.15178360 11.34208660 -0.22289007 2.96268178 1.04643201 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=3.0 energy=-122.93871583 stress="-0.0011500869043263972 -0.0007699418116487348 0.00031626759710610806 -0.0007699418116487348 -0.0019001999033538763 0.0005480164100519622 0.00031626759710610806 0.0005480164100519622 -0.002304680015962445" free_energy=-122.93871583 pbc="T T T" +C 7.33651720 8.15566800 8.54368080 -0.91369373 3.81173392 -2.34871897 +C 8.47941760 9.26449880 8.52384860 -0.64386466 -5.55442523 -3.75309283 +C 5.93696400 8.83135020 8.68612340 3.14098310 -1.17195303 0.16466677 +C 11.34874580 10.69231960 10.58899820 -0.17717838 2.89217344 -0.85400028 +C 10.91786300 11.94844980 9.80261780 -0.85440793 -3.26424114 0.66975364 +H 7.33708960 7.63490920 7.58777840 0.30193522 -0.30609416 -0.32246574 +H 7.51669380 7.49406940 9.29308460 0.53949350 -2.19126449 2.49811186 +H 8.46795660 9.78930360 9.34835120 -0.03249348 2.91280086 4.65256394 +H 8.31195840 9.87305760 7.69900740 -0.66226139 1.63467006 -1.61035752 +H 5.93297560 9.37836980 9.56261000 -0.19859232 1.27950864 2.31370689 +H 5.75817700 9.50881520 7.93090440 -0.39564298 1.56757378 -2.15911190 +H 5.18735260 8.13473040 8.71799480 -2.18556965 -1.95500514 0.07017916 +H 9.91931440 8.23468320 7.41810160 -0.27542187 -0.12400020 -1.27090674 +H 9.99137640 7.98891100 8.93475720 0.55382470 -1.67714436 2.01662935 +H 12.01285100 10.14776960 10.01871480 1.92012024 -1.33810894 -1.33044039 +H 10.56998840 10.06992380 10.78915700 -2.55757087 -1.82258283 0.71833292 +H 10.19471180 12.46229520 10.33967780 -1.59991839 1.26376589 1.23235878 +H 11.70553240 12.55436700 9.62007300 2.75943325 2.07295105 -0.67459547 +H 10.46630740 11.63074720 8.88141120 -0.22947065 -0.33760754 -0.76175932 +N 9.78150460 8.68730160 8.29468900 0.76473067 1.78079773 -0.21364845 +N 12.01552040 10.97876100 11.87973380 -1.61917757 0.72276795 -5.76986510 +O 12.75528020 11.88694240 11.87753920 4.25437139 5.21483155 0.01216733 +O 11.78655720 10.29186360 12.77229260 -1.88962820 -5.41114782 6.72049209 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=3.0 energy=-123.72661748 stress="-0.0007335038251982463 0.0006063874590273887 -4.9777377203381046e-05 0.0006063874590273887 -0.0009706536781341105 -0.0007436220230233433 -4.9777377203381046e-05 -0.0007436220230233433 -0.0015141461237829592" free_energy=-123.72661748 pbc="T T T" +C 7.51717920 8.43308120 8.53896500 1.25669723 1.48447239 -0.06275138 +C 8.71895420 9.35286640 8.16061280 -2.63393508 1.12356187 0.27137175 +C 6.22382920 9.14089440 8.67794460 0.90659236 0.15344783 0.92945308 +C 10.76511420 10.90210820 10.73319200 -1.89492512 1.78076820 6.31395556 +C 9.80364520 10.07210400 11.68167840 4.66508856 0.52652991 0.16944084 +H 7.45803060 7.68060680 7.82005820 -0.18142545 -1.63824550 -1.58738432 +H 7.77507460 7.94628300 9.44174600 0.37518969 -0.74276063 1.48698888 +H 8.67677900 10.20946260 8.86128020 0.09007053 0.05914837 0.05701732 +H 8.49582460 9.80898100 7.18593200 0.06589749 0.04274129 -0.20765896 +H 6.25918740 9.90821200 9.41951840 0.15469609 0.86128378 0.89386204 +H 5.91941820 9.60013260 7.80631200 -0.60425562 1.22493143 -2.39518924 +H 5.43383260 8.51501360 8.94407180 -1.49968860 -1.47788636 0.64775791 +H 10.14256960 8.21221480 7.38905420 0.40328689 -1.30910015 -2.06908031 +H 10.16972820 8.22783200 8.94637600 0.22969201 -0.42228003 1.01394729 +H 10.33161180 11.87322660 10.67510160 -0.49139223 1.07680017 -0.57195111 +H 10.95793560 10.48184000 9.87326500 1.17113023 -2.35386565 -4.68133700 +H 10.30605160 9.12700920 11.85162540 -0.07238209 -0.76165729 -0.04961037 +H 9.75542340 10.52008800 12.65244580 -0.28589350 0.71945360 0.68660036 +H 8.89920300 9.94669560 11.25704440 -3.29558080 -0.44058136 -1.50442465 +N 9.99858300 8.80486020 8.14675100 1.42135095 0.64453966 1.02177378 +N 12.06393320 11.18828660 11.47636540 -1.19846332 -2.00783173 -2.72816927 +O 12.06647660 11.90914340 12.41565980 -0.57287493 2.71375437 3.40720085 +O 13.04533640 10.62585560 11.03653620 1.99112475 -1.25722417 -1.04181307 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=3.0 energy=-122.60799044 stress="-0.0008513617739091153 0.0004970425854812225 -7.116026318189052e-05 0.0004970425854812225 -0.0022956414868689616 0.0008341541829094203 -7.116026318189052e-05 0.0008341541829094203 -0.001956617147761591" free_energy=-122.60799044 pbc="T T T" +C 7.65055760 8.50090920 8.79263400 -0.97420788 2.84506323 -1.85018438 +C 8.80551080 9.54339220 8.66092800 0.92058581 -5.01175892 6.03857203 +C 6.22752200 9.15359560 8.85246880 6.93065014 5.13991682 -0.56754596 +C 10.91792480 11.34677200 11.79837740 0.50733848 -2.23850778 0.65649114 +C 10.68468600 10.06945800 12.60414740 1.89322776 0.30738736 -2.55797782 +H 7.69302840 7.86843160 7.94052780 0.05306421 -0.91985155 -1.17560694 +H 7.77681040 7.90295660 9.61125940 0.61400123 -1.68271627 2.57363840 +H 8.76426460 10.15366480 9.56290900 -0.08562484 0.50635654 0.28285995 +H 8.68901440 10.11808420 7.89853920 -0.66465190 3.73174863 -5.21708747 +H 6.22491960 9.85661960 9.68886920 -0.27401180 0.01982503 0.40699457 +H 6.12563320 9.79793460 7.97506120 -0.26509493 0.01975070 -0.33275933 +H 5.52048160 8.52989680 8.90130860 -5.70771957 -5.06226636 0.46965576 +H 10.28822120 8.44243760 7.85527840 0.63436311 -1.79496000 -3.03647378 +H 10.33735100 8.33417860 9.40135560 0.18862353 -1.40548421 2.06181058 +H 11.30830060 12.12553960 12.38051160 0.71625371 1.37982693 1.09870439 +H 10.05641460 11.68437700 11.34075620 -2.11280327 0.85646083 -1.08048968 +H 10.31368780 9.28335660 11.96472000 -0.35506111 -0.44631441 -0.39239230 +H 11.61560120 9.71797200 13.00351020 0.73880870 -0.26918362 0.45436483 +H 10.02247560 10.24596880 13.35755720 -2.07106447 0.54971866 2.34885961 +N 10.16907480 8.93861860 8.66114920 -1.36518845 3.63146112 0.41869428 +N 11.90692700 11.19485140 10.67212540 -4.09338798 0.92333200 4.10440822 +O 12.61968520 10.29681560 10.66608180 5.38257147 -7.62086512 0.67780576 +O 11.92149680 12.03574200 9.87991960 -0.61067197 6.54106040 -5.38234183 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=3.0 energy=-134.78334027 stress="-0.0009780891192991748 -0.00014615855515546917 -0.0007770798823530056 -0.00014615855515546917 -0.00210035605083272 9.46000135267983e-05 -0.0007770798823530056 9.46000135267983e-05 -0.0020436415920019398" free_energy=-134.78334027 pbc="T T T" +C 9.39275420 9.47892080 12.48268780 -2.81190665 0.96218594 -0.24016717 +C 10.49354900 10.46276940 12.39747860 1.57596187 -2.88094329 -0.39129232 +C 7.92522400 10.07868360 12.55504700 5.21581820 3.51426116 -0.40761573 +C 9.96549980 9.44200920 7.04903020 6.07422816 2.69880505 1.39934050 +C 10.10245480 10.66718160 8.03929560 -0.38923972 -5.90100431 3.22679781 +C 11.05187860 9.56926780 5.93973180 -5.79876244 1.16287144 0.01868939 +H 9.39182340 8.81651220 11.67075340 0.22071099 -1.11529156 -1.83345500 +H 9.47514860 8.83690400 13.29272680 0.54862457 -1.35586545 2.16519523 +H 10.52251660 11.00547480 13.26985540 0.37170529 1.53112552 2.39232836 +H 10.31264720 11.11330040 11.63738560 -0.62877834 2.19965109 -2.51744844 +H 7.88756780 10.73665660 13.41348460 -0.24301746 0.27805946 0.64192974 +H 7.82778360 10.74471900 11.69985120 -0.31220357 0.15877342 -0.44004039 +H 7.19262820 9.42406580 12.58455400 -3.56892454 -3.54558678 0.14816453 +H 11.88909940 9.44211460 11.37500480 0.47270239 -5.05947656 -9.30353619 +H 12.05105540 9.21791560 12.90190080 0.16263511 0.03704951 -0.20915594 +H 10.13752240 8.54400840 7.56330560 0.23499944 -1.51113368 1.15804853 +H 9.06069720 9.42187860 6.69047960 -5.26380904 -0.04590086 -2.33370618 +H 10.03275140 11.53884660 7.55637420 -0.57526578 3.69719158 -1.79652527 +H 11.08110500 10.59235200 8.53589220 0.22213252 0.20791431 -0.22657382 +H 10.87935720 10.47746360 5.39498240 -0.03214177 0.86339772 -0.51692993 +H 11.96591280 9.56095200 6.26717780 5.40380852 -0.00912745 2.26578693 +H 10.93235920 8.79893900 5.27189700 -0.23139608 -2.15794164 -1.94762389 +H 9.13354200 9.76098780 9.64550700 0.48586138 -6.02223934 3.14824480 +H 8.18393140 10.66526080 8.76674020 -0.19140355 -0.08658426 0.31893671 +N 11.83454480 9.86238860 12.13510980 -0.99621893 5.25496465 10.02870803 +N 9.10669880 10.54506820 9.18732340 0.05387944 7.12484432 -4.74810027 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=3.0 energy=-135.64051392 stress="-0.0016488529015489678 0.0008944064414599153 4.045487816919717e-05 0.0008944064414599153 -0.0009042822128290539 0.0005374168857676044 4.045487816919717e-05 0.0005374168857676044 -0.0024537630614263925" free_energy=-135.64051392 pbc="T T T" +C 9.28628820 9.53776580 12.30675880 0.56044059 5.94336408 -8.93868343 +C 10.51425060 10.54091660 12.12716380 -2.48169629 -0.76024654 2.86056690 +C 7.98761660 10.24090280 12.14871940 -1.88998680 0.28253180 1.47685761 +C 9.72141740 9.28219740 7.71826960 1.99481922 -0.07448638 -0.84841230 +C 10.46078320 10.59251840 8.04652300 -1.39869527 -1.59226447 1.43340262 +C 10.17560660 8.06335200 8.47117320 -0.00503513 -0.20207352 -0.38673266 +H 9.36286220 8.89249120 11.44858920 0.18762137 -0.95398236 -0.51809405 +H 9.36719020 9.05387080 13.08270420 0.81024200 -5.10164163 8.32362139 +H 10.46135700 11.20234420 13.00429480 0.25278541 0.12878660 0.28924196 +H 10.31201080 11.18127740 11.34907680 -0.61464678 1.55888535 -2.34726356 +H 7.78215320 10.97278200 12.95679120 0.19883289 -0.08367020 0.04189114 +H 7.81658720 10.80217440 11.25079960 0.42444496 0.37027814 -1.02526026 +H 7.11254380 9.56035780 12.19290460 0.23042260 -0.10994700 0.06804698 +H 11.83503060 9.47534140 11.20326340 0.45399365 -2.21379224 -3.86529195 +H 11.96193040 9.39061960 12.69973400 1.09525200 -2.51426725 3.34216730 +H 8.71813120 9.41433220 7.86846960 -3.10808666 0.49655924 0.53150974 +H 9.81341640 9.08651200 6.64930600 0.16394265 -0.02912714 -0.53323544 +H 11.46348600 10.38179780 7.95421820 2.89447484 -0.39948936 -0.40234504 +H 10.34284080 10.74025440 9.12722820 -0.19055878 0.39329310 0.23988118 +H 11.21261480 7.85360000 8.31634960 1.16194443 -0.13145687 -0.28404584 +H 10.06523520 8.16190840 9.52230840 -0.26520707 0.27858651 1.42515588 +H 9.65295380 7.14747840 8.20521340 -0.38675170 -0.21386377 -0.28468517 +H 9.23081160 11.95382660 7.46154720 -4.62938897 1.40242375 0.64138532 +H 10.26529440 11.62505680 6.39448120 0.71341971 -0.42064417 -4.06706230 +N 11.78071780 9.98740280 11.99171900 0.76395472 3.45958984 0.31291582 +N 10.13346980 11.75237140 7.32167780 3.06346240 0.48665450 2.51446815 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=3.0 energy=-136.2331096 stress="-0.0016346261179945938 0.00020065695992959532 0.00018348060144156612 0.00020065695992959532 -0.0018103468633512594 0.0004025668778501752 0.00018348060144156612 0.0004025668778501752 -0.0004591061250367735" free_energy=-136.2331096 pbc="T T T" +C 9.25833620 9.51908400 12.45938640 -1.64844994 0.71996466 -1.67897786 +C 10.36849860 10.48402940 12.70029160 1.25021512 -1.63373250 -0.24783630 +C 7.82826900 10.14270200 12.46651440 3.29357689 1.87221642 1.26433067 +C 10.22125120 10.35198380 6.79143420 -0.56503295 -4.03481343 1.35713230 +C 10.28013080 9.61427440 8.17668400 -3.53233374 6.65810306 0.01495474 +C 9.90362800 9.38049640 5.69559720 0.77151586 1.10568622 -1.19609423 +H 9.39878540 9.03200580 11.48596700 0.13999116 0.02014388 -0.26402740 +H 9.27269920 8.74432900 13.15107980 0.17364466 -1.73605558 1.71379688 +H 10.33039720 10.85113120 13.67999760 -0.13211091 0.67909947 1.98735919 +H 10.24685840 11.32118440 12.08335120 -0.08722389 1.54579010 -1.29263637 +H 7.67028200 10.67973700 13.41602420 -0.11162315 -0.05309331 0.06206318 +H 7.77485440 10.88595140 11.69837060 -0.19066503 0.70779889 -0.83104270 +H 7.08529960 9.46345640 12.34218560 -2.36928199 -2.33689034 -0.42962841 +H 11.77452540 9.68557200 11.49250420 0.18014750 -0.07737986 0.06499850 +H 11.90785840 9.19333640 13.00810540 0.82166028 -4.05742344 2.84318873 +H 9.51650440 11.08246240 6.80945420 -2.42270810 2.45556921 0.31323284 +H 11.11565400 10.80157580 6.63026020 3.16750960 1.48478041 -0.58460670 +H 10.92287580 8.89689120 8.15910080 4.29620315 -4.68971116 -0.07970088 +H 9.30542220 9.22376380 8.37652620 -0.93027771 -0.59176470 0.24111303 +H 10.60942900 8.59106860 5.64213420 1.09231201 -1.04888972 -0.01517910 +H 8.97021120 8.91951200 5.78764080 -1.92352391 -0.75467557 0.40887114 +H 9.90539540 9.84676920 4.69740320 0.03518575 0.13795671 -0.00089821 +H 9.89947880 11.19611820 9.42365740 -2.69302786 2.27669520 0.40920893 +H 11.40566340 11.03658460 9.13634260 2.72781309 1.47338584 -0.56853386 +N 11.73539380 9.94521100 12.48460720 -1.37358488 4.36366662 -3.19210102 +N 10.59401500 10.55306240 9.31046300 0.03006899 -4.48642707 -0.29898711 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=3.0 energy=-135.29075781 stress="-0.0006133273181263487 -0.0005088402922724761 -0.0003847102510410069 -0.0005088402922724761 -0.0015636560710448235 0.00017731024551971794 -0.0003847102510410069 0.00017731024551971794 -0.0024153758579173994" free_energy=-135.29075781 pbc="T T T" +C 9.31253560 9.42297440 12.19329420 -1.66918839 6.44406769 -7.83247467 +C 10.49667600 10.46431780 11.96265640 -2.98028606 -0.40537893 1.31610704 +C 7.91018600 10.15226440 12.28474840 3.20954753 -1.21894769 -2.83799340 +C 10.16256380 10.71693760 7.88437520 -0.91299871 2.91605141 0.44351869 +C 10.08987940 9.25500440 8.04449280 2.89724770 0.25656857 -1.88966210 +C 8.83832460 11.55409480 8.15106240 -0.28791984 -8.97600004 0.40996455 +H 9.31316340 8.81032520 11.27947900 -0.11404525 -0.33828842 0.07597418 +H 9.46612240 8.89505680 12.94367220 1.53645598 -4.98595516 7.11155758 +H 10.44172240 11.14453720 12.80139900 0.25393895 0.49071948 0.73033197 +H 10.24505860 11.09365160 11.13910360 -0.30783302 0.51237600 -1.19056875 +H 7.84361380 10.72664080 13.10813060 -0.26491824 2.17443512 3.12502861 +H 7.72379520 10.75348120 11.40394140 0.12094467 0.47257155 -0.45622877 +H 7.18026600 9.43608280 12.27614880 -2.25816764 -2.06648449 0.23863956 +H 11.80556960 9.29184740 11.08809180 0.19078910 -1.24175695 -1.62649536 +H 12.04220900 9.42050960 12.64294980 0.32957464 -0.25189407 0.63275575 +H 10.90589940 11.15809020 8.53677560 0.61698031 0.01817407 0.63031565 +H 10.49346180 11.02691060 6.91596780 0.40838146 -0.09714922 -1.25713734 +H 9.38681000 8.87842200 7.37913520 -1.53843976 -1.05916652 -1.50999807 +H 9.76709200 9.02434760 8.97242960 -1.13940157 -0.94715854 3.49090726 +H 8.05624480 11.11967240 7.49237880 0.06071556 0.40256295 -0.00111960 +H 8.50720500 11.27446940 9.15028100 -0.20671536 0.24433612 0.50792748 +H 8.89373900 12.49857120 8.05094000 0.72408549 6.98445060 -0.83272687 +H 12.05120940 8.87516060 8.31543620 5.18006308 2.65269538 4.09807571 +H 11.62612780 8.62472880 6.87589600 0.78284140 0.17206075 -2.85295701 +N 11.77209760 9.94075120 11.82389080 1.94124722 0.40064308 0.68062907 +N 11.38376900 8.53830240 7.80338140 -6.57289923 -2.55353278 -1.20437115 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=3.0 energy=-135.61754402 stress="-0.000998419574491896 0.0004938880019388185 -2.6296195720895644e-05 0.0004938880019388185 -0.0017068075295185335 -0.0005545832578410321 -2.6296195720895644e-05 -0.0005545832578410321 -0.002194764868210465" free_energy=-135.61754402 pbc="T T T" +C 9.22273500 9.61292400 12.32240620 -0.38034430 4.46567130 0.83523396 +C 10.48198900 10.57344340 12.29107740 -5.07880692 0.72861122 0.89144848 +C 7.85293600 10.37983340 12.25194820 2.17075108 -6.36852454 -4.14082933 +C 9.91825940 9.55828760 8.44178000 1.90647091 -4.55976741 -4.72305709 +C 10.30963600 10.27127880 7.08954240 0.77006462 -1.99923468 3.41026634 +C 11.00608440 8.56533200 8.94886920 0.19029324 2.14076018 -2.89916800 +H 9.33098620 8.91316060 11.60046680 0.12535380 -2.33724806 -2.79874559 +H 9.25180320 9.12201480 13.21670180 0.14090435 -1.65358660 2.87176294 +H 10.29422440 11.33784820 13.05360880 0.14854793 0.14318162 0.46220436 +H 10.35296980 11.11501740 11.40907400 0.06493138 1.20136571 -2.10242620 +H 7.71944600 11.02227240 12.94026240 -0.87950106 4.72433679 5.30033149 +H 7.80534900 10.82093280 11.31325040 -0.19473088 1.31883553 -2.04857018 +H 7.05987900 9.63355500 12.23301560 -0.40018878 -0.16276816 0.29016992 +H 11.87630920 9.34647780 11.67273660 0.25363448 -0.28692101 -0.54696759 +H 11.84144540 9.54854760 13.25678680 0.22986190 -0.20019793 0.64478239 +H 9.71043240 10.22652480 9.10860420 -1.30307221 4.26865416 4.32722192 +H 9.02409040 8.97766080 8.22859780 -0.59900886 -0.20350702 0.02678874 +H 10.58219800 9.53876480 6.40963200 0.46939249 -1.92582347 -1.69388131 +H 11.21396500 10.75841660 7.28510680 1.87776542 1.22209813 0.40286076 +H 11.25950400 7.82255140 8.19193460 -0.04302010 -0.22239467 -0.27981222 +H 11.91557960 9.11476160 9.14966460 0.63731827 0.29991046 0.22950018 +H 10.71296040 8.08151560 9.79148700 -0.98570948 -1.60009814 2.80178900 +H 9.14144000 11.85945040 7.15263900 -0.07544490 1.23652574 0.85327019 +H 8.55210900 10.69216060 6.31693080 -1.11334794 -0.76177629 -0.60261593 +N 11.70879320 10.04204280 12.38648300 3.79552234 -1.57716358 0.33405704 +N 9.41691140 11.12827120 6.53985360 -1.72763678 2.10906071 -1.84561427 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=3.0 energy=-136.19430579 stress="-0.0011604122578393824 0.000335103691459383 0.0006392376263040276 0.000335103691459383 -0.0013268271752327394 0.00012631126142569163 0.0006392376263040276 0.00012631126142569163 -0.0013900635055378286" free_energy=-136.19430579 pbc="T T T" +C 9.36708300 9.50590660 12.58887700 -1.21740564 2.15113525 -0.06867998 +C 10.45775920 10.52258400 12.88425000 1.03749156 -3.81829253 1.36792193 +C 7.99459480 10.17970900 12.36270340 1.10053172 -1.36640167 0.26699581 +C 10.00572080 9.64054340 8.08753600 3.78663419 2.69185408 -1.50776321 +C 10.06212100 10.26700080 6.63959320 -3.76052227 -2.39931520 1.15443600 +C 10.65002300 10.63755480 9.09373960 -3.68215196 -2.02839916 -0.45325172 +H 9.60076100 8.97060280 11.73290900 0.70238667 -1.21405363 -2.17241211 +H 9.26959860 8.77306640 13.33694100 0.02230279 -1.03092082 1.55884330 +H 10.25631940 10.92834340 13.82337600 -0.47578458 1.16672227 1.85496477 +H 10.46653300 11.26988900 12.19241120 0.14090481 2.30467436 -2.20804527 +H 7.71356300 10.70817600 13.22687220 -0.49495210 1.02337341 1.44809457 +H 8.02485740 10.85374920 11.55151140 0.05632220 1.00786551 -1.25575702 +H 7.21776540 9.45868620 12.18509480 -0.55584588 -0.63818670 -0.26007321 +H 12.06903260 9.56323160 12.16618520 1.24418494 -1.50896240 -3.72184503 +H 11.87135300 9.20966880 13.64146080 -0.11319882 -1.95933481 2.08269390 +H 9.06041760 9.36152920 8.35094900 -2.88282232 -0.72234757 0.75141717 +H 10.64561940 8.78836280 8.05056880 0.50149529 -1.24383899 0.05949621 +H 10.99956780 10.56395460 6.37921840 3.08811472 0.81143266 -0.66939871 +H 9.43111620 11.14274240 6.66028300 -0.38416134 0.68488516 -0.17142096 +H 11.57614720 10.92703340 8.85715660 3.91117633 1.01524604 -1.27231064 +H 10.05122180 11.50117160 9.17547940 -0.97051025 1.43489893 0.12609404 +H 10.67773840 10.19914660 10.04725240 0.09161184 -0.72726327 1.67844432 +H 8.57219920 9.10030420 5.79051320 -0.04645011 -0.05599288 -0.02864928 +H 10.04581020 8.58976300 5.52577440 3.20307724 -4.89251745 -0.36325912 +N 11.82520500 9.93123200 13.00208320 -1.45209595 3.88607575 1.13049904 +N 9.53633500 9.35550940 5.58001900 -2.85033308 5.42766365 0.67296521 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=3.0 energy=-135.40816971 stress="-0.0009750142023792537 -2.087751722609583e-05 0.00011375221535126273 -2.087751722609583e-05 -0.0014466260772440303 0.0003116236022409946 0.00011375221535126273 0.0003116236022409946 -0.00322971546508788" free_energy=-135.40816971 pbc="T T T" +C 9.20537980 9.56564120 12.20738340 1.96904672 1.41586906 -0.42685593 +C 10.43610140 10.53483900 12.13885180 0.28839593 -3.16154808 -0.26943909 +C 7.89943180 10.25084080 12.11671060 0.16444895 -3.98087965 3.63897330 +C 10.08716340 10.08651900 7.08177820 -2.29457847 0.13765893 -0.46704276 +C 10.21413520 9.82429460 8.53231140 1.07502431 -0.63219897 0.87018331 +C 9.36127920 11.39675840 6.70185200 3.17279451 -1.34021085 6.84192738 +H 9.36215100 8.88454720 11.42635820 0.03806152 -1.24416658 -1.69394882 +H 9.34511000 8.97873240 13.06428440 -0.11914836 -0.95477078 1.85125986 +H 10.44647300 11.10211760 12.98900260 0.03690869 1.77034022 2.64474879 +H 10.27508240 11.19740260 11.35655940 -0.13070859 1.43228955 -1.95328995 +H 7.77047020 10.86904540 12.93616500 -0.38330363 1.68691503 1.92906936 +H 7.80702200 10.76312420 11.30327220 -0.62237555 3.29620569 -5.26841839 +H 7.09866920 9.52243260 12.17656100 -0.53696590 -0.34804901 -0.11236822 +H 11.73734800 9.32424920 11.21645220 0.15369812 -1.16243677 -1.59443282 +H 11.98691220 9.41758860 12.71380900 2.13150433 -5.02686047 7.54710805 +H 11.02752780 10.08787560 6.67415180 2.79519680 0.04328192 -1.30725314 +H 9.56821440 9.24421520 6.61875740 -0.25809101 -0.34133360 -0.22427238 +H 9.28167660 9.78670020 9.01050200 -1.95252635 -0.07982430 0.69322535 +H 10.70589960 10.62758040 9.03926420 0.62840242 1.08595043 0.28597306 +H 8.43926180 11.37529360 7.14009740 -3.03555451 -0.01715448 0.97565036 +H 9.88001500 12.21603460 7.23366360 0.07410054 0.12565814 -0.30948424 +H 9.32657020 11.56935620 5.76619800 -0.25426310 1.19066256 -6.92411507 +H 11.83862000 8.57240900 8.58184580 0.96786729 0.09295233 -0.28263794 +H 10.48616780 7.84266760 8.68763400 -2.48698324 -4.14876748 -1.47073428 +N 11.77983220 9.90664860 12.00867800 -3.02789596 6.25469590 -6.29220332 +N 10.92304480 8.61083120 8.98888460 1.60694454 3.90572128 1.31837753 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=3.0 energy=-134.85505547 stress="-0.0014482155898901006 0.0006546593218145154 -0.00044214698979085245 0.0006546593218145154 -0.0014045143592698217 -6.374210475559576e-05 -0.00044214698979085245 -6.374210475559576e-05 -0.0035073397009089606" free_energy=-134.85505547 pbc="T T T" +C 9.24564020 9.51622600 12.05769240 3.44975677 0.55884963 -1.19779120 +C 10.53806300 10.44637020 11.94451720 -2.39005232 -1.59424680 -0.04631378 +C 7.97422500 10.16176940 12.02371120 -0.49753538 0.42732980 -0.77118253 +C 10.38107620 10.72687560 7.77820860 2.41674146 -3.53047982 7.61325779 +C 9.73914620 9.29212420 8.10820800 6.65458989 1.74627720 -0.77841410 +C 11.92117860 10.78304580 8.13027400 -3.92286527 1.79227035 -8.10594197 +H 9.35498580 8.80047840 11.28523880 -0.00898788 -1.03455112 -1.36388153 +H 9.39167340 8.96156360 12.90801000 0.21812206 -1.57584973 2.68599038 +H 10.43638680 11.12959680 12.72415440 0.37455649 1.32063020 1.99548203 +H 10.35124560 11.04295960 11.12386320 -0.24772401 1.49171672 -2.47653440 +H 7.80476920 10.79526440 12.81105620 -0.25939120 1.93706349 2.44319521 +H 7.82824800 10.74899720 11.16793800 -0.12978532 1.12987060 -1.77950326 +H 7.16510180 9.51250240 12.04450420 -1.72849364 -1.77126349 -0.00239807 +H 11.87916180 9.24404780 11.17060780 0.44705322 -3.93774516 -4.41329844 +H 11.98768320 9.39695840 12.73277400 0.58805787 -0.52690868 0.51161311 +H 10.14659480 11.00576880 6.89732040 -1.37890964 2.01534326 -6.61725585 +H 9.92337900 11.36369940 8.49094400 -0.90600188 1.20804389 0.80230437 +H 10.13544680 8.99494440 9.05885740 0.25525840 -0.16348375 1.17555260 +H 10.27846240 8.62929660 7.43438580 0.04774205 -0.64824913 -0.54199694 +H 12.16793460 10.60609980 9.01756660 1.72722876 -1.52594825 7.79416391 +H 12.39166980 10.11326580 7.46686800 1.03459645 -1.23452171 -0.88024433 +H 12.26456900 11.75160260 7.81937960 0.45355656 0.89111277 0.00900717 +H 8.07806500 9.36382040 7.16744440 -1.18641088 0.36741999 -2.95208906 +H 7.93258720 9.75698680 8.65702680 -0.34218867 0.22832069 0.70942636 +N 11.81715220 9.85621440 11.85501940 0.18277885 3.55383618 4.37163711 +N 8.43806100 9.14675900 8.03218140 -4.85169276 -1.12483712 1.81521543 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=3.0 energy=-135.92069185 stress="-0.0008430501996250326 0.0007669178379262992 0.0005096524062323904 0.0007669178379262992 -0.0013640020592166665 -0.00012885746010755922 0.0005096524062323904 -0.00012885746010755922 -0.0024634849920785965" free_energy=-135.92069185 pbc="T T T" +C 9.35821160 9.45783720 12.37214200 0.32065264 2.57891456 -1.11771272 +C 10.49464700 10.43769700 12.77211880 0.01130037 -2.22081902 -2.20677571 +C 7.99998260 10.12429360 12.26603100 0.63264609 -1.34993309 -2.72497280 +C 10.57116040 10.59744780 7.65071080 -1.23033613 -1.51163563 2.29677877 +C 9.61688400 9.40210640 7.37185360 0.72699963 3.47711175 -0.83111471 +C 10.77644900 10.78287420 9.17030940 1.87768348 0.45490043 -3.23993982 +H 9.61689320 8.99579780 11.44510160 0.28265371 -0.47403688 -1.08181015 +H 9.31724140 8.71575980 13.06671520 -0.11514228 -2.51995688 2.32691585 +H 10.26382540 10.83207180 13.68520440 -0.34681222 1.00753798 3.03228913 +H 10.44869260 11.25424620 12.12238080 -0.06731615 1.67681569 -1.44422799 +H 7.73610760 10.58548180 13.12799380 -0.87670127 1.61954306 3.08838119 +H 7.98576900 10.88112780 11.47980260 0.03937083 0.23220758 -0.29235264 +H 7.20262280 9.41139800 12.02888720 -0.05436965 -0.19772625 -0.08367004 +H 12.07160520 9.62467580 11.92595680 2.63051651 -3.44456059 -9.63614205 +H 11.89887700 9.15777660 13.38535820 0.43513653 -0.49634579 0.28856318 +H 11.48146120 10.45135460 7.15130140 1.70790193 -0.36758378 -0.82698243 +H 10.14151920 11.46619260 7.26813840 -0.94858998 1.82229714 -0.93646335 +H 8.70224300 9.56765000 7.86048120 -1.58766719 0.35609401 1.09460842 +H 10.01821540 8.56114300 7.76314460 1.48386119 -3.09102920 1.48213841 +H 9.91459560 10.96661820 9.65339180 -3.43889564 0.72489067 1.73063540 +H 11.19361380 9.92809780 9.56975980 1.08441813 -2.21287262 1.06690368 +H 11.44650000 11.58517040 9.37215040 0.78264115 0.96945344 0.23784684 +H 10.14430200 9.00710160 5.44454840 0.44759338 -0.29556615 -0.00868097 +H 8.88196760 9.96431520 5.54258520 -0.31820861 0.28282690 0.21352308 +N 11.85156080 9.91231640 12.71757420 -2.89913352 3.59291953 9.87704607 +N 9.32572960 9.18193380 6.01776600 -0.58020293 -0.61344685 -2.30478464 +42 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2,4-trimethylbenzene perturbation=5.0 energy=-246.98670946 stress="-0.0035156673158714966 -0.0010213496119940387 7.525211542520095e-05 -0.0010213496119940387 -0.0027649202606564467 0.00042722774200650726 7.525211542520095e-05 0.00042722774200650726 -0.0018006821111641578" free_energy=-246.98670946 pbc="T T T" +C 10.24775600 10.67721980 11.77364820 1.85439486 6.64206800 -1.01610030 +C 9.79553040 9.49361680 12.00050660 -1.69975025 -6.15986653 1.15127857 +C 12.52264340 9.92287320 11.93812940 1.17200947 0.70550563 -0.46477830 +C 11.67992740 11.00521860 11.70887740 -4.93675714 -12.38969260 2.47856305 +C 10.77087500 8.39915060 12.20917600 -11.62254628 -1.70359356 0.33754469 +C 11.98288420 8.57953900 12.18613880 9.95840393 3.77370009 -0.56747155 +C 9.27469160 11.86753600 11.56185420 2.93869978 -1.36772737 -1.95521377 +C 8.27621080 9.15438900 12.05588280 3.75471068 2.58670350 2.52239818 +C 14.05943200 10.21697280 11.89422960 -4.77440410 -7.59706838 4.45901623 +C 10.06945900 9.57701480 8.16376140 -3.04296930 3.80062773 -0.73996851 +C 8.88782640 8.88435800 8.33101040 -1.90939685 -2.59575553 1.23355317 +C 8.60650780 11.59157200 7.77980300 0.12600074 2.88523113 -0.48224487 +C 9.79984100 11.02077940 7.87361980 3.94666934 -4.38477519 0.73535511 +C 7.55146200 9.46057980 8.24204960 4.40801361 1.65539259 -0.54237088 +C 7.49658480 10.82134320 7.95845680 -0.30324340 -1.78563907 0.33073840 +C 11.40455820 9.01493040 8.28653840 -2.71163551 -3.03951233 1.84786098 +C 8.96010000 7.36184320 8.74677920 -3.03271414 3.15332633 -2.87850040 +C 8.59701640 13.11456340 7.47920660 -1.79691056 -4.75711154 -2.55530457 +H 11.98728780 11.84016560 11.54499820 3.53457498 10.02131917 -1.96899851 +H 10.30928340 7.38634180 12.41951980 0.48260864 0.87261874 -0.23678065 +H 12.70561440 7.81853900 12.34280720 0.75477483 -0.92616130 0.17894311 +H 9.84600980 12.76236420 11.36802420 0.30026165 0.65527135 0.14152621 +H 8.74117360 11.68737020 10.65290700 -0.82927236 -0.19596639 -0.81133521 +H 8.63003700 12.00104300 12.33749620 -2.02688450 0.42453696 2.44275695 +H 7.79348220 9.74839540 12.81433760 -0.31427225 0.51433997 0.61316645 +H 7.83751760 9.37788520 11.19317860 -1.93880301 1.05928722 -4.03085850 +H 8.08799880 8.19206100 12.27745940 -0.39388108 -3.75218826 0.82637580 +H 14.26570780 10.98169000 11.42959260 2.07159701 8.05178708 -4.98386761 +H 14.39104440 10.28221620 12.88540560 0.65856410 0.39284293 1.93729102 +H 14.56170220 9.37949320 11.53174160 1.06644186 -1.64065135 -1.10219650 +H 10.73511720 11.51933220 7.75903900 0.63053448 1.14348064 -0.21833810 +H 6.69017460 8.90663980 8.37562740 -1.72360422 -1.35808553 0.35569994 +H 6.57884460 11.27839580 7.89045820 -2.47150178 1.12020404 -0.16510280 +H 12.12731560 9.66109660 8.07814880 3.33969579 2.94441278 -0.89358495 +H 11.52420220 8.60870960 9.31318840 0.22281614 0.21959599 -0.12551970 +H 11.47140640 8.15004340 7.65467480 0.31275909 -0.75807276 -0.68835622 +H 9.38640820 6.87322680 7.94071040 1.34883222 -1.42275617 -1.75414962 +H 9.48039700 7.20945360 9.58501480 2.14272584 -0.62224718 3.54482521 +H 7.95483600 6.96105560 8.79861800 -0.47120620 -0.15012354 0.39809139 +H 9.31112540 13.61051380 7.93242900 3.82763505 2.43395837 2.52773586 +H 8.68308520 13.26721520 6.41757520 0.21339297 0.07967704 -0.88321273 +H 7.68313520 13.47398400 7.72944540 -3.06636412 1.47110731 1.00153393 +42 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2,4-trimethylbenzene perturbation=5.0 energy=-249.23406913 stress="-0.0007135903589887162 -0.0005381762340093684 -0.000185691543702246 -0.0005381762340093684 -0.0034821439206960125 0.0012471009837868683 -0.000185691543702246 0.0012471009837868683 -0.0024293532182840852" free_energy=-249.23406913 pbc="T T T" +C 10.20001420 10.76900560 11.94161480 0.15155587 2.35544715 -0.58077423 +C 9.67567380 9.53671740 12.30928240 0.75540379 0.24405393 -0.51176838 +C 12.45756440 10.02721160 12.04578100 5.46933533 -2.74694779 1.11747947 +C 11.58818180 10.98877320 11.82386140 -3.61604831 -0.29004269 0.23202277 +C 10.61185440 8.53736520 12.52557320 2.33652401 0.26301286 -0.25827450 +C 12.04838500 8.76870000 12.38949720 -3.94900359 -1.28540478 0.54457762 +C 9.30120160 11.98780040 11.63924840 -0.61640596 -4.59834344 2.02837097 +C 8.21021020 9.32552160 12.39278220 2.52810091 -0.41312483 2.12539467 +C 14.04440900 10.21302640 12.05333340 -4.44805159 0.90821137 -5.81597774 +C 8.12032240 10.17712260 8.13972060 -4.74014552 -1.75998990 2.86738347 +C 8.69051240 11.01931200 7.33460120 4.78608714 3.08570928 -3.96685783 +C 10.19231540 8.77542800 8.32174380 -3.97172425 1.77392757 0.43678950 +C 8.77652500 9.11925880 8.63163960 4.96114206 -3.53367503 0.52462621 +C 10.10230960 10.75615620 6.97070840 -4.15617516 2.54167567 -0.16283033 +C 10.73571880 9.68864960 7.46999800 2.71075466 -0.43284338 -0.75099694 +C 6.64106220 10.33356820 8.57372320 3.20804048 2.62940457 0.09984295 +C 7.99331140 12.21661400 6.79092600 -0.21902624 -0.79317714 -1.02865711 +C 10.93830200 7.62889520 8.82709400 -3.35895646 -0.32651564 -0.06798675 +H 11.94487040 11.90105200 11.56678480 0.87377222 3.14603576 -0.85386430 +H 10.27533900 7.55784160 12.78820920 -0.24311641 -0.87305337 0.23774010 +H 12.66968640 7.91015860 12.57679540 0.62648447 -0.14641017 0.04274034 +H 9.80446480 12.81971960 11.45234720 2.48399147 3.77931151 -0.80850982 +H 8.69603980 11.74702100 10.82903200 -1.33172237 -0.39889369 -1.94592830 +H 8.62595900 12.13252080 12.45825300 -0.60563804 0.33285003 0.85742825 +H 7.84013440 9.89071300 13.19611560 -0.88709668 1.21234419 1.31269551 +H 7.71553700 9.56316120 11.55184360 -1.87595059 0.92458262 -3.28240700 +H 8.03935920 8.33363460 12.66632680 -0.55209156 -2.07330200 0.28291509 +H 14.23250300 11.06884680 11.37225080 0.27147027 0.05913955 0.43847313 +H 14.42658380 10.35760280 12.93595540 2.05499459 0.91755419 5.21502701 +H 14.50404960 9.39855160 11.56048900 0.55891438 -1.34628134 -0.45846433 +H 8.37842460 8.39801560 9.29680500 -1.11290683 -0.55812163 0.83327511 +H 10.52197440 11.49405520 6.29171420 0.46421956 -0.11838924 -0.08417346 +H 11.76721280 9.59077160 7.13902740 0.45154521 -0.30753514 0.05642775 +H 6.36199900 9.60338740 9.21770140 -0.84579641 -2.61907596 2.08424422 +H 6.52316660 11.28442520 9.12038400 -0.08959990 0.09971593 -0.12828261 +H 6.00924020 10.34154700 7.76480680 -1.73365759 0.09940972 -2.23862032 +H 7.09305280 11.95745100 6.21865500 -0.14802794 -0.23368724 -0.13149377 +H 7.64029580 12.85984560 7.54280060 -0.55913917 1.06135053 1.52179654 +H 8.58372700 12.82979760 6.13526440 0.72453027 0.26496563 -0.49952610 +H 10.53611920 7.30395140 9.75472040 -0.43411386 -0.48044454 1.19976066 +H 10.86428980 6.82086240 8.15071740 -0.09230424 -1.33655613 -1.04527461 +H 11.90507460 7.83829560 8.95385280 4.16983196 0.97311302 0.56165708 +42 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2,4-trimethylbenzene perturbation=5.0 energy=-246.82392712 stress="-0.0010507650580741767 -0.0005278532085792873 0.0004220915167656902 -0.0005278532085792873 -0.003310810769009569 -0.00035632035356685193 0.0004220915167656902 -0.00035632035356685193 -0.003222462781551531" free_energy=-246.82392712 pbc="T T T" +C 10.33915380 10.77903680 11.91108880 -5.86999314 -0.20806899 0.38003513 +C 9.78455000 9.49031340 11.88833140 0.06773089 -3.60067946 0.43147473 +C 12.59162840 9.93506400 11.78129140 -1.35809779 -1.86033059 -0.29761838 +C 11.63196980 10.97999020 11.85189460 4.24195807 -0.71617749 -0.25761266 +C 10.65115480 8.30489700 11.79433120 3.72632190 8.17524734 0.15113276 +C 12.11516800 8.55964060 11.73642900 -6.72507207 7.01051939 0.58456577 +C 9.28213640 11.93261900 12.01311440 6.24717460 -0.03921359 -4.36814234 +C 8.24799160 9.19453000 12.05492700 5.28017782 -0.53782942 -8.63906745 +C 14.05813460 10.24066260 11.76484700 -2.03392565 -5.93962118 1.34007566 +C 9.84550380 10.68667220 7.96272180 1.07867793 -0.82973448 -0.73266211 +C 9.97012440 9.22626060 7.80841920 3.42828925 2.56486453 -0.75980629 +C 7.53095640 10.29268280 8.53427780 -0.86320260 7.47057655 1.28787074 +C 8.63083060 11.21592420 8.32524440 0.05233511 -4.13770385 -0.35819615 +C 8.93616300 8.40971680 8.01468120 -2.37946622 3.40031733 0.76728332 +C 7.68218760 9.02486440 8.37939600 2.63540786 -4.39089962 -1.01629774 +C 11.07102060 11.60164740 7.67650960 -3.51909903 -1.81202525 4.22030688 +C 11.37615000 8.70055920 7.39527900 -3.64532571 -0.95906839 0.63086861 +C 6.19881020 11.00633000 8.99386320 1.93292540 -7.29548154 -5.85237104 +H 12.00284280 11.97372060 11.86270720 0.48317168 1.19986731 0.03004924 +H 10.31498780 7.38604540 11.76248300 -1.95154810 -4.76176940 -0.12388093 +H 12.70751160 7.81805980 11.68272700 4.58580171 -5.42356466 -0.43526756 +H 9.84623460 12.86779320 12.01572580 0.00804640 0.37615041 0.16404990 +H 8.69124060 11.96020040 11.14900380 -1.11381742 -0.12910924 -1.59853479 +H 8.72363380 11.88346960 12.78709600 -3.87974086 -0.50902928 5.62066416 +H 7.91131620 9.46375320 12.87087120 -3.41497810 2.73023268 8.26956464 +H 7.75826320 9.70320300 11.22480620 -0.42750154 0.36564654 -0.06417630 +H 8.09053980 8.18334980 11.85044260 -0.30004801 -2.00278334 -0.04562732 +H 14.27894740 11.05022840 11.29810840 1.46000337 5.51854884 -3.21882886 +H 14.39346980 10.29315720 12.74739380 0.84994503 0.31213747 2.21966793 +H 14.59981980 9.38907080 11.33195660 0.11993908 0.04059154 -0.20236162 +H 8.53041000 12.22263600 8.44524460 -0.51025135 2.92056900 0.37497243 +H 9.03873480 7.41063020 7.92274640 0.14060921 -3.46385673 -0.30505857 +H 6.90997520 8.36610020 8.52841420 -2.22543185 -1.60369538 0.49372248 +H 10.77447440 12.57347880 7.86243640 -0.71480363 2.46981777 0.14093814 +H 11.81349540 11.41055020 8.39532960 1.42282022 -0.54542007 1.14426283 +H 11.44358140 11.50119880 6.77813380 1.94258111 -0.61979466 -4.99536088 +H 11.71711900 9.07938360 6.49499840 0.60228119 0.98172296 -2.18419233 +H 12.08182980 8.89943000 8.11132180 1.93679899 0.70865574 2.15570279 +H 11.30712200 7.62899260 7.31513780 0.05631215 -0.81207053 -0.18500053 +H 6.29056660 11.72172280 9.57573180 1.28326061 6.83437509 5.69099218 +H 5.69262500 11.29775500 8.13202440 -0.97168954 0.94679535 -1.89408150 +H 5.59719460 10.26378960 9.37359740 -1.67857700 -1.82870870 1.43594506 +42 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2,4-trimethylbenzene perturbation=5.0 energy=-249.07591862 stress="-0.0010808413738650905 0.0010212172795175517 -0.00021834553410554925 0.0010212172795175517 -0.002511589451349458 0.00010611151591708461 -0.00021834553410554925 0.00010611151591708461 -0.0017184196637604562" free_energy=-249.07591862 pbc="T T T" +C 10.28070220 10.85592720 11.89140900 2.87219764 -0.84502675 -0.54773394 +C 9.83735620 9.52891220 11.92394080 0.00912069 -1.18519208 -0.03129998 +C 12.58799300 9.98032760 11.76881720 2.21153691 1.92499698 -0.24350662 +C 11.74014340 11.07898680 11.81385720 -4.14932409 -4.36453390 0.24362596 +C 10.77736120 8.43264160 11.86715980 -1.65684710 2.37456675 0.19178359 +C 12.12181300 8.69408340 11.79338940 -0.86226760 -0.79548166 0.03165991 +C 9.33092280 11.98243140 11.84366540 5.22268292 0.14867450 7.88285853 +C 8.33535720 9.23665420 12.01190680 3.53158218 -1.62787163 0.74139613 +C 14.11597740 10.26598360 11.69414720 -2.49948641 -3.71554971 3.02300765 +C 7.95746560 9.90900200 8.30330120 -1.03174020 3.29614269 -0.03549387 +C 8.72989400 8.81289580 8.23498600 3.79075059 -2.78956952 -0.48013740 +C 9.98876040 11.25597500 7.95901280 -1.69308150 3.77647787 -0.15422108 +C 8.54636680 11.20420520 8.16738720 4.57823515 -5.48032330 -0.37901152 +C 10.15520280 8.89438320 8.02454620 -1.61271201 3.47349078 0.17461403 +C 10.80180480 10.17062140 7.88826040 -5.24347679 -3.09720420 0.84369559 +C 6.47638960 9.79735600 8.49983840 1.78537652 -0.88768509 0.37426744 +C 8.18803100 7.42917480 8.37492960 -1.14875506 0.35671640 -0.48848524 +C 10.64923820 12.68408360 7.79420860 -4.87321275 -2.55824809 3.93301454 +H 12.08035720 12.01914280 11.78761100 1.42138997 3.69461856 -0.13851778 +H 10.36438360 7.44999680 11.88193900 -0.13897283 -0.94358264 -0.00320402 +H 12.74927380 7.83836960 11.75145540 1.06893056 -0.65009915 -0.08450138 +H 9.91013680 12.88610480 11.94450120 0.19064808 0.83680899 -0.29501732 +H 8.78715600 11.98549300 11.09369780 -5.39243556 0.08134205 -7.31224407 +H 8.75037940 11.95629880 12.77102900 -0.56499626 0.02025149 0.06705788 +H 7.95741200 9.56638080 12.91375120 -0.92583909 0.85075759 2.40547111 +H 7.83196200 9.72039780 11.29333940 -2.01757535 1.87989394 -3.04654056 +H 8.12722580 8.18846560 11.94725980 -0.08008851 -0.96474965 -0.15117697 +H 14.33432400 11.09767580 11.20308260 0.99372572 3.87307526 -2.27494992 +H 14.49336500 10.30838060 12.72158320 0.13788665 0.31372801 0.23324594 +H 14.61180520 9.42072480 11.28326040 0.62871152 -0.91209150 -0.79255097 +H 7.97709080 12.01170820 8.21295920 -2.41505893 3.84418986 0.14283274 +H 10.75360840 8.05599620 7.97123780 1.07574614 -2.14607298 -0.05948896 +H 11.78010760 10.24150240 7.73911040 4.29167296 0.31609755 -0.62987899 +H 6.05068120 10.71872760 8.65116400 -1.14217913 2.59686427 0.32926476 +H 5.99854700 9.34777460 7.68275600 -0.82119456 -0.89390517 -1.54636036 +H 6.24470520 9.21200840 9.35994640 -0.24824720 -0.79748959 0.98174848 +H 7.76636800 7.24811220 9.34131520 -0.49001509 0.00420998 1.15159075 +H 7.36360360 7.22010820 7.68178560 -0.18918502 0.11257325 -0.22989722 +H 8.87893280 6.63728840 8.23215040 1.21642145 -0.67707823 -0.30347472 +H 9.91701640 13.36440180 7.49584720 -1.32574987 1.30882631 -1.12011667 +H 10.87310900 13.02837720 8.78044380 0.71531353 0.27303039 1.10347228 +H 11.43430940 12.67254940 7.22796040 4.78051171 -0.02557862 -3.50679779 +42 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2,4-trimethylbenzene perturbation=5.0 energy=-247.68985484 stress="-0.0027900277921718633 -0.001175937312740995 0.0003143103784329044 -0.001175937312740995 -0.0024418048979185304 -0.000706112637840833 0.0003143103784329044 -0.000706112637840833 -0.00196035120549426" free_energy=-247.68985484 pbc="T T T" +C 10.27540580 10.89566140 12.69440160 -6.97641058 0.77893905 0.64036468 +C 9.75283740 9.62920320 12.93062240 0.29131419 -3.41486634 0.96952067 +C 12.49163960 9.97129400 12.64503380 3.85353626 11.07247828 -2.30612395 +C 11.53039480 11.08575640 12.55508720 6.48276588 -2.07568675 -0.20508851 +C 10.72106680 8.54580180 13.00328300 -3.85085450 1.52147357 0.07619558 +C 12.06131320 8.83474880 12.83240060 -3.22480374 -9.14344470 1.58074710 +C 9.24623060 12.05404760 12.61250920 3.33570160 -1.91737167 -1.85915610 +C 8.22593460 9.35918940 13.15471460 5.72506158 -3.77784075 -4.81449591 +C 14.01463380 10.27649380 12.44238880 -3.81925559 2.41849724 0.55235424 +C 9.29034840 8.90827260 7.30985280 -1.40708948 -2.05282225 -3.58388377 +C 9.81418120 9.61575280 8.34985640 -0.82979094 2.08759912 -0.49481312 +C 8.29536500 10.94104720 6.20985420 1.01080184 -2.46479014 1.82892132 +C 8.52167860 9.49874200 6.20089400 2.52347782 4.49302274 5.37190596 +C 9.56280280 11.02830360 8.30440220 0.19997810 -1.88514696 -0.19478944 +C 8.85984900 11.67771860 7.31834740 -0.58996737 -3.02871466 -1.76217570 +C 9.52748800 7.36738100 7.19967760 -4.59420602 2.30383457 1.34393811 +C 10.56622340 8.94983420 9.42858600 -1.44439383 0.55443969 -0.81181973 +C 7.45240260 11.54268640 5.15630480 9.74038815 4.15252730 -0.68003331 +H 11.93218260 12.01773880 12.36544560 0.85489031 2.20354311 -0.41179605 +H 10.30366220 7.53791360 13.17550460 0.49313235 0.23662945 -0.03905528 +H 12.68034020 7.97805240 12.89121380 1.14214961 -0.97929576 0.00826485 +H 9.76874660 12.93911220 12.43446920 0.95881037 1.88255202 -0.23305909 +H 8.60220240 11.91949940 11.80245000 -1.30153772 -0.42183536 -1.66282376 +H 8.68803340 12.14816200 13.43534480 -2.21210339 0.29269522 3.58387297 +H 7.85581480 9.85117480 13.86847360 -2.98832088 4.04976434 5.92892486 +H 7.75566900 9.58195780 12.26137680 -1.37670118 0.81622045 -2.10513770 +H 8.08102440 8.30358560 13.26662300 -0.09065270 -0.90314183 0.44668382 +H 14.18988280 11.20567120 11.90192800 -0.13323753 0.21337782 -0.32011828 +H 14.44638620 10.41087700 13.37828380 1.01334158 0.24424653 2.11734899 +H 14.47833060 9.51769180 11.98319320 1.82170210 -3.09703789 -1.95975117 +H 8.15549340 8.95693340 5.44990020 -1.43106009 -2.48810435 -3.03267988 +H 9.96918020 11.56461920 9.10143100 0.68167028 1.25751472 1.44015053 +H 8.72338740 12.69984900 7.34783640 -0.30358375 2.38164022 0.14330820 +H 9.00605400 6.96750200 6.35381840 -0.27319803 -0.27684023 -0.86515512 +H 10.49335380 7.13149560 7.17501220 4.30195527 -1.07730834 -0.08509988 +H 9.04636600 6.89178280 8.07967780 0.30684831 -0.04268704 -0.06069033 +H 9.99273820 8.22453720 9.94339380 -0.87591630 -0.98765671 0.70663815 +H 11.40149440 8.47460100 9.05791400 2.18209816 -1.39070911 -1.04297980 +H 10.90868020 9.64036880 10.11055060 0.78216478 1.76642941 1.90840176 +H 7.91393560 11.30221620 4.19088740 -0.27053532 -0.17225042 -0.32509889 +H 6.56650040 11.29480060 5.19075640 -9.20472450 -2.52794993 0.29083416 +H 7.58219420 12.65931900 5.22793420 -0.50344511 -0.60192367 -0.08255118 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=5.0 energy=-176.95687908 stress="-0.0018008439472542827 -0.0011026937898506127 2.672915048443079e-05 -0.0011026937898506127 -0.0014297133039278963 -0.00027252348107662514 2.672915048443079e-05 -0.00027252348107662514 -0.0016792093737185059" free_energy=-176.95687908 pbc="T T T" +C 9.24389600 10.70807360 8.77051560 -3.80225361 1.94373365 0.18409413 +C 8.71481780 9.42511720 8.64773800 5.72617749 -1.42655983 0.33752123 +C 11.56116540 9.89339780 8.81008500 -0.65159467 3.61697735 0.13638617 +C 10.54148700 10.99230300 8.84378680 5.12961726 -2.46480141 0.04120206 +C 9.83201260 8.41655160 8.60774340 -4.98506694 1.06740432 -0.11818886 +C 11.17074420 8.59357620 8.67712820 -2.89057339 4.10540703 0.22483782 +C 8.26704520 11.90537420 8.86580900 1.73419434 -1.80998409 -0.81511535 +C 7.30371540 9.14295440 8.59235460 2.55484467 -3.85405928 -2.36576779 +C 12.99257860 10.26248120 8.92449560 -0.55590768 -1.46964413 0.84163263 +C 10.55789760 9.52909440 13.26295060 0.85607052 0.97197038 -2.93997416 +C 9.50370400 10.55378540 12.92781160 1.52238017 -1.29561129 -2.63935644 +H 10.96075720 11.99301240 8.93997880 -0.26271866 0.18190771 0.00163373 +H 9.42778680 7.45672520 8.50185820 -0.41637045 -1.95825145 -0.17772083 +H 11.80799060 7.84889500 8.64058920 3.23722190 -3.83554642 -0.17067436 +H 8.77326780 12.82317280 8.88374180 1.00040935 1.51277263 0.11163632 +H 7.63697260 11.91601060 8.02697440 -1.22293778 -0.00341896 -1.50453911 +H 7.67338520 11.84329580 9.71202840 -1.37220934 -0.20193607 2.02967385 +H 6.80903620 9.51096100 9.34755180 -2.87544900 2.05544971 4.43071808 +H 6.91805660 9.53741640 7.72821520 -1.32539025 1.18830904 -2.50538246 +H 7.14591520 8.05912720 8.52668240 -0.16873013 -0.12959117 0.13665671 +H 13.32921780 10.99262180 8.28727720 0.51197802 2.16055535 -2.04494140 +H 13.28312540 10.61242800 9.88431540 0.01650408 0.41618180 1.50082138 +H 13.63209280 9.42759980 8.74635040 0.58983850 -1.10643263 -0.22360284 +H 10.21172600 8.86215460 13.95129180 -1.24601841 -2.17962784 2.28025647 +H 11.43364200 10.01132380 13.69133080 0.48410499 0.14488348 -0.19587493 +H 9.21734140 11.02181500 13.77845580 -0.93511112 1.92266017 2.93144710 +H 8.63062740 10.04495000 12.54649640 -0.80885740 -0.48680877 -0.44759433 +H 10.32165540 8.41579040 11.65689820 -6.34503091 -3.44264777 -3.53533762 +H 10.29656220 11.08014420 11.25269240 1.06280624 -1.50556811 -2.43426016 +O 10.98477260 8.79812700 12.05901020 6.53399388 4.16121665 4.40429968 +O 9.96984680 11.52089260 11.99666360 -1.09592169 1.72105997 2.52551328 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=5.0 energy=-176.59808104 stress="-0.0008336250901808191 0.00015065561241274107 5.3874690767176626e-05 0.00015065561241274107 -0.0031900100236439554 0.0005021994888417735 5.3874690767176626e-05 0.0005021994888417735 -0.0017738185622637194" free_energy=-176.59808104 pbc="T T T" +C 9.29178080 10.72868060 8.77044840 2.64289471 5.25888566 0.05369157 +C 8.94228180 9.41942560 8.71929160 -10.90425685 6.97467855 -0.44050008 +C 11.64702780 10.01151700 8.84793680 0.42352187 2.60676937 -0.21705079 +C 10.68117980 11.07728580 8.83246500 -1.64654561 -4.71890517 -0.04477624 +C 9.77136520 8.52997420 8.72111140 8.26738526 -10.56513946 0.03904219 +C 11.16681000 8.73236480 8.78476240 0.07608950 0.45300342 0.08946077 +C 8.33038740 11.95852940 8.72809560 3.66835535 -2.57286521 1.11565232 +C 7.38511040 9.17888400 8.63844800 3.16864004 -0.57649608 3.10747151 +C 13.14689920 10.41412860 8.89130040 -3.57220520 -4.20241284 2.62794584 +C 9.34747680 10.48611000 13.11013220 1.56461458 -0.79240902 -3.59946867 +C 10.79003040 10.03010700 12.76609640 -2.61507547 -2.16719212 3.42249673 +H 11.00800280 12.03739400 8.85632820 0.81562041 3.08783929 0.07229540 +H 9.50959280 7.43967560 8.67012360 -0.19117631 0.75165080 0.01202154 +H 11.89781420 7.95066100 8.79222700 0.15775249 -0.91551075 -0.03634880 +H 8.80875420 12.88074340 8.85680920 1.22833625 1.43416125 0.19621350 +H 7.82947480 11.98552900 7.87090300 -2.26782155 0.06417345 -4.03407706 +H 7.64773980 11.87153480 9.46521040 -2.64282136 -0.32773580 2.78869072 +H 6.93220000 9.46226500 9.59190180 -0.08859143 0.26769989 0.19156276 +H 6.91697000 9.65443540 7.87961160 -1.42426392 1.73217895 -2.70199849 +H 7.26342080 8.14578240 8.56931200 -0.51977169 -2.08075907 -0.36013350 +H 13.40221660 11.07207720 8.22019380 1.28064413 3.77153155 -3.97344005 +H 13.37198200 10.77253880 9.84582120 0.40990104 0.88185593 1.89831925 +H 13.70735780 9.52833900 8.78659160 1.08734307 -1.30333400 -0.35859293 +H 9.37609300 11.38336880 13.61191740 0.00589025 2.63269820 1.31481917 +H 8.87731200 9.77605320 13.68057780 -1.19974749 -2.00595509 1.69657569 +H 11.32480940 9.94618060 13.72100980 0.25224235 0.22083200 0.14663165 +H 11.23963240 10.70952380 12.18390280 1.95506158 2.94502656 -2.53931372 +H 9.03630900 11.02229280 11.24942040 1.12390678 1.11749047 -1.51540810 +H 10.38130840 8.73005760 11.41421300 -1.20105174 -0.01774733 -2.18813794 +O 8.55026400 10.55699800 11.89988920 -1.10217111 -0.94191692 1.71215218 +O 10.83203160 8.74679860 12.22886500 1.24730004 -1.01209646 1.52420357 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=5.0 energy=-177.8600002 stress="-0.0011594065884399654 -0.000565657873317034 -0.0002309825303874513 -0.000565657873317034 -0.0022837999834081717 0.0003601454749176677 -0.0002309825303874513 0.0003601454749176677 -0.001089425433713082" free_energy=-177.8600002 pbc="T T T" +C 9.32746560 10.81610840 8.59546440 2.67055909 -2.89581033 -0.34647808 +C 8.93507020 9.40043820 8.49755360 -0.79249342 3.89982665 0.33106850 +C 11.71939980 10.02313220 8.51876360 0.16828203 1.49224141 -0.12220787 +C 10.76493360 11.00147340 8.59075200 -3.13576827 1.92027047 0.20700585 +C 9.91271620 8.44747640 8.41698820 -1.23504488 0.49971262 0.06291970 +C 11.23834940 8.78200240 8.42821420 0.86539414 -4.08535700 -0.29394616 +C 8.36207620 11.93101940 8.69529740 1.47258668 -0.78089572 1.08440669 +C 7.46982760 9.15208540 8.50681980 -0.08349716 -0.25355810 0.65825091 +C 13.15517320 10.35840640 8.55735980 -1.73176292 -4.53178682 1.08748187 +C 9.54478940 10.62849300 13.51627880 0.92484246 -0.68746390 -0.45073366 +C 10.13482200 10.57828620 12.16166460 0.43674112 -1.54655003 -0.44283542 +H 11.05756960 12.03893740 8.67095640 0.40387914 0.53873749 0.01475670 +H 9.52000000 7.46447720 8.34424740 0.21175098 -1.37000272 -0.09908028 +H 11.90270580 7.90152200 8.36220920 0.22086935 0.40803455 0.01439724 +H 8.87319900 12.85585580 8.76359460 0.68037869 1.28592766 0.06539130 +H 7.71603820 11.97191600 7.89196840 -1.64827257 0.05288043 -2.09898640 +H 7.76303420 11.83278280 9.57216400 -0.76725757 -0.11847749 1.05756777 +H 6.94296540 9.47458960 9.41584880 0.25140682 0.17942234 0.34038786 +H 6.91171880 9.62512480 7.72391960 -0.20949898 0.62806824 -0.95447469 +H 7.25041140 8.11676820 8.41995500 -0.22646773 -1.43857167 -0.12267550 +H 13.38890700 11.12388980 8.00727880 1.36862002 4.57078205 -3.34336298 +H 13.41728120 10.53759940 9.52958700 0.85422083 0.73836402 2.95769123 +H 13.72891460 9.50014220 8.27415600 0.62482929 -0.73007800 -0.47919260 +H 8.82898600 11.36091600 13.59460220 -2.02017246 2.41863605 0.01649826 +H 10.27674780 10.82898900 14.25212280 1.29974036 0.42585455 0.93690983 +H 10.56216300 11.51352280 11.89617540 0.73247435 1.10386955 -0.35027803 +H 9.36338280 10.36282560 11.41108120 -0.27706245 -0.10636642 -0.23984606 +H 8.25535340 9.21498480 13.42695980 -3.47994563 -0.83952345 -2.21852122 +H 10.84703680 8.79957380 12.43670640 -1.57359309 -3.38306134 1.58654997 +O 9.00440880 9.41845640 13.89280360 2.63393896 -1.37957117 2.83594592 +O 11.17520160 9.57174580 12.08786520 1.36032281 3.98444607 -1.69461068 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=5.0 energy=-176.02233144 stress="-0.0010852907335096222 4.930651775492442e-05 -0.00022234637890429518 4.930651775492442e-05 -0.0030927149077520735 -0.00034856510995719554 -0.00022234637890429518 -0.00034856510995719554 -0.0018400596549261543" free_energy=-176.02233144 pbc="T T T" +C 9.36040500 10.74452020 8.86123900 1.26217247 4.78334845 0.52655360 +C 8.93792300 9.50629620 8.71355240 -1.41611242 -4.68186880 -0.01648263 +C 11.67033040 10.04231740 8.73795500 0.66760614 -1.98735155 -0.26256848 +C 10.75183520 11.04747800 8.87372760 -2.32114945 -4.94371547 -0.69671908 +C 9.91864500 8.44004240 8.54958000 -1.14225403 2.65111806 0.40530048 +C 11.26217120 8.66695100 8.56371260 -2.54919379 4.85013110 0.57904438 +C 8.41044100 11.94451220 9.05160920 -1.25945914 -5.35214939 -1.44581130 +C 7.40678780 9.15325900 8.80197920 5.43105287 -0.98921471 -5.67602760 +C 13.11904400 10.31816880 8.79494420 0.11698024 -1.85382776 0.63896330 +C 9.14174960 9.35968880 12.42752080 0.75605045 1.31021867 5.49804788 +C 10.59707680 9.52447000 12.96159520 -5.08204145 9.82080747 -2.35739673 +H 11.05686400 11.97223600 8.98149680 1.52972303 4.90141290 0.58014863 +H 9.55796280 7.48546940 8.43149520 -0.95749214 -2.47860028 -0.28538575 +H 11.92090600 7.92641400 8.46288260 2.83912918 -2.95133433 -0.40886248 +H 8.87366740 12.80134160 9.16060540 2.54731398 4.46661060 0.59367266 +H 7.73596920 11.98248980 8.20993940 -0.41135518 0.22475168 -0.68736197 +H 7.79420100 11.72787280 9.87773100 -0.92558231 -0.08640782 1.49285005 +H 7.00821760 9.38108500 9.63313380 -2.97731394 1.82827123 6.36562970 +H 6.94396700 9.63329560 7.99045900 -1.05934535 1.14943912 -1.16612752 +H 7.28691000 8.13623660 8.56707100 -0.16925922 -1.82873299 -0.00709104 +H 13.43602060 11.02185100 8.12285580 0.70683098 2.12783393 -2.20343983 +H 13.42042920 10.70398600 9.72817640 0.27317214 0.56320261 1.73000815 +H 13.76858860 9.45104600 8.63124860 -0.19697935 -0.35014422 -0.07656445 +H 8.60675940 8.75380360 13.18266820 -0.13257424 -0.31438771 -0.07459283 +H 9.14511300 8.89894040 11.55523920 0.04867011 -2.34222464 -4.34056883 +H 11.01510120 8.69958060 13.08445560 4.21084220 -7.44055085 0.82711665 +H 10.53985080 10.11158120 13.92468120 0.13248538 -0.54778137 -0.39953755 +H 8.42140080 11.07836740 12.99315220 -0.07196721 1.96663753 3.35610951 +H 10.76877220 10.78470780 11.41697580 -5.46104844 3.32818433 -5.17940969 +O 8.46845100 10.57138760 12.24011040 -0.23364232 -1.12794913 -3.79785677 +O 11.28892340 10.40024820 11.98734840 5.84474080 -4.69572665 6.48835954 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=5.0 energy=-176.77887027 stress="-0.0013039065312018315 -0.0003236719493142163 0.0003450005154388033 -0.0003236719493142163 -0.001624889813146873 -0.00016997544244779934 0.0003450005154388033 -0.00016997544244779934 -0.0021299347498255545" free_energy=-176.77887027 pbc="T T T" +C 9.35121280 10.84030200 8.60136900 0.01902115 -1.17957504 0.24936467 +C 8.94541580 9.45029920 8.52234600 -0.94829647 1.56900515 0.02487978 +C 11.73781900 10.07791940 8.55399920 -5.05780955 0.92729502 -0.02934221 +C 10.70677540 11.08692260 8.61072360 0.33559125 -1.65702698 -0.12467350 +C 9.84523100 8.42360520 8.45951820 2.99563513 3.88595501 0.21734572 +C 11.25288540 8.82882200 8.48381960 -1.89392687 -4.12207191 -0.28480651 +C 8.32812760 11.96543660 8.73529320 3.48889911 -1.73378128 -5.12870722 +C 7.49382100 9.18828180 8.52738100 0.59548577 -1.88986233 1.08461721 +C 13.08502220 10.36998260 8.59409860 4.63542361 1.40410824 0.65963919 +C 9.37724540 9.96759800 12.08277720 2.35626959 4.55766715 -0.09686294 +C 9.22678760 10.30666660 13.52149940 -0.98464323 -0.55079777 0.69800323 +H 11.04169180 12.05908160 8.68939200 0.68439435 2.46062221 0.18586180 +H 9.52924480 7.44504020 8.40414820 -0.45780800 -2.31839803 -0.13534283 +H 11.91809840 7.96719680 8.42770760 0.48846632 0.02387658 0.02862842 +H 8.84520720 12.85086000 8.81850960 1.24013085 2.37522868 0.48540931 +H 7.78694520 12.04378720 7.78985360 -0.42796791 -0.04428724 -0.21361297 +H 7.70345420 11.83638140 9.46280220 -3.89670046 -0.83548156 4.54665551 +H 7.00032080 9.45106240 9.43585240 -0.31588654 0.43443562 1.28894519 +H 6.94029400 9.66334960 7.80622860 -1.22707593 1.57376115 -2.26823002 +H 7.27329500 8.13433740 8.40001100 0.03036198 -0.63693190 -0.07474417 +H 13.41891400 11.09675660 7.86082420 -0.07277431 0.56151502 -0.51273012 +H 13.45078060 10.80446900 9.55011240 -0.31873428 -0.03328625 0.00593647 +H 13.75217440 9.53393540 8.42641400 0.09570377 -0.74409452 -0.06509466 +H 8.80489340 10.73167120 11.53475780 -0.25576769 -0.16098788 -0.33610598 +H 9.06386280 9.03299720 11.86678740 -0.95422048 -3.46934498 -0.84952280 +H 8.17936280 10.19471740 13.85614700 -0.13690009 0.04501459 -0.38694845 +H 9.50385580 11.30780440 13.78683700 0.29932402 1.28917222 -0.35413146 +H 10.92602840 10.02441120 10.94424320 2.02698395 -3.14819643 -15.03497794 +H 10.77731500 9.38608280 14.04527040 4.53069498 -0.32733954 -1.58219700 +O 10.81438920 10.18614960 11.72842300 -3.35956024 2.60996471 15.60861459 +O 9.93464020 9.44437540 14.35434600 -3.51431375 -0.86615772 2.39412967 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=5.0 energy=-176.09727734 stress="-0.0012199018913558223 0.0001954108716451444 0.0006717745696866931 0.0001954108716451444 -0.0014881662477445635 0.00015199331137312775 0.0006717745696866931 0.00015199331137312775 -0.0018815194098231098" free_energy=-176.09727734 pbc="T T T" +C 9.36645040 10.67632600 8.83938480 -1.76605413 3.95254464 -0.27426862 +C 8.87017540 9.41666380 8.77568140 3.04954845 -3.98151000 -0.25067610 +C 11.78624760 10.03210280 8.78340100 -4.79505160 -1.36549541 -0.14840091 +C 10.69522280 11.00812260 8.83442960 3.63442296 -1.73243304 -0.00944601 +C 9.87574020 8.33873620 8.71473300 2.34144718 7.71664708 0.43330896 +C 11.28791260 8.67101660 8.72521580 -3.73691282 3.79472676 0.21151877 +C 8.34672180 11.90711540 8.86285780 4.12079956 -1.03151518 3.99954859 +C 7.46180780 9.04412820 8.75784620 1.06267967 1.97921776 0.15401692 +C 13.20337240 10.35588160 8.75529480 -1.33707828 0.89160592 1.41598608 +C 9.92563180 10.77231320 13.14796720 5.42552751 0.41196800 -5.05060504 +C 10.18270460 9.38279340 12.78238340 -0.69092331 -3.16941973 -0.81657303 +H 11.08250640 12.01000420 8.87636320 -0.42294338 0.92556787 -0.01884086 +H 9.57957580 7.41179400 8.66949440 -1.55801770 -5.25061479 -0.23920866 +H 11.93818640 7.91913860 8.68136160 2.85568238 -3.27363042 -0.20246895 +H 8.90020000 12.86115420 8.95380380 -0.09294679 -0.27231283 -0.33586756 +H 7.72043540 11.89849380 8.09333600 -2.82740650 0.00631737 -3.53170287 +H 7.81024900 11.82654720 9.81028460 -0.43866291 -0.01139803 0.15900882 +H 7.00605060 9.44105120 9.60744360 -1.16185208 0.55656835 1.93042595 +H 6.99624640 9.54479420 7.97231440 -1.19018592 0.79729624 -1.86464302 +H 7.31006820 8.04172400 8.69979920 -0.49940056 -3.16241382 -0.19278663 +H 13.45011880 11.00952560 7.98745720 0.58658556 1.46734485 -1.69510462 +H 13.48937480 10.80147820 9.68692560 0.36297528 0.68189368 0.87546920 +H 13.75587560 9.50329500 8.68618520 1.82900456 -2.65740757 -0.44482155 +H 10.79892440 11.10379940 13.69083480 0.52816606 0.43210082 0.71188061 +H 9.12584500 10.86013280 13.67917280 -5.34288678 0.94015448 3.13811295 +H 10.32163140 8.73323260 13.67290120 -0.25862616 0.24407604 -0.03032251 +H 11.09217620 9.19273580 12.19631820 0.35973593 0.54609169 -0.12409600 +H 10.42381440 11.41195020 11.35030200 7.78026625 -2.44782545 -6.89375391 +H 9.05991860 9.08172340 11.23834860 -0.26363377 4.19345048 -9.03417257 +O 9.82438440 11.57583020 11.91781100 -8.47265222 2.36254875 8.14596122 +O 9.09582100 8.73177780 12.01008360 0.91839356 -3.54414452 9.98252134 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=5.0 energy=-176.95833856 stress="-0.0009843184637237717 -0.00014927560850349914 0.0002592341472269223 -0.00014927560850349914 -0.002039500475527099 0.0003296976707450905 0.0002592341472269223 0.0003296976707450905 -0.001211195522895" free_energy=-176.95833856 pbc="T T T" +C 9.22824720 10.86295300 8.68473180 1.27489921 4.34994089 0.50041106 +C 8.74063380 9.58217640 8.64146120 0.32662917 0.21735382 0.09739321 +C 11.59625420 10.13602900 8.66714640 -2.99178185 -1.71080091 -0.10815327 +C 10.64829020 11.20878420 8.69403860 -2.74313439 -6.20368883 -0.19340107 +C 9.67776560 8.60931200 8.61999740 4.78562050 -2.32372798 -0.11287261 +C 11.16324260 8.74197240 8.62711920 -8.22120231 9.32079014 0.26423191 +C 8.23481600 12.07450860 8.79641500 3.66219356 -1.76004172 -5.27764665 +C 7.30377480 9.25765720 8.63937160 1.09057809 4.02171441 1.65967522 +C 12.98003100 10.42068420 8.70630040 3.36248186 0.26840835 0.80079387 +C 10.19027760 10.61837740 12.39291240 -2.03131517 2.99870708 -0.20289385 +C 11.00112940 9.47670260 12.72667020 1.89491105 0.32442865 -2.40431504 +H 10.96469360 12.16232160 8.71472140 0.99664436 3.49658984 0.11221673 +H 9.39649380 7.58229440 8.59104540 -0.69634050 -1.01986129 -0.02941943 +H 11.76932300 8.01985180 8.60758780 4.71561429 -5.88553815 -0.15201919 +H 8.77384000 12.98508040 8.72165180 0.70084922 1.12541002 0.20157634 +H 7.60938560 12.05735000 7.90108560 -0.48265462 -0.03479784 -0.11999433 +H 7.69136760 12.03674020 9.60011500 -3.28775260 -0.22892858 4.82286614 +H 6.81532460 9.69096300 9.51301680 -0.23092496 0.04444157 0.36354547 +H 6.84831020 9.69733120 7.82142820 -1.21775014 1.02180685 -2.03256020 +H 7.14724660 8.28979960 8.61952340 -0.83309835 -5.14046403 -0.04069720 +H 13.30239380 11.19470560 8.03795080 0.08470674 0.85094797 -0.73668781 +H 13.35168220 10.76930060 9.69315280 -0.26394033 -0.05020009 0.04224395 +H 13.63370560 9.57428000 8.46929380 -0.06572933 -0.33711902 -0.04507650 +H 10.61743140 11.33177120 11.68575980 0.79436913 0.06450115 -0.24544691 +H 9.89654200 11.24102760 13.26775240 0.39730404 -0.34359904 0.11042169 +H 11.90552060 9.82132040 13.17205940 1.25947426 0.39096852 0.53105623 +H 11.28767860 8.98205580 11.77369560 0.16676489 -0.14474682 -0.20554226 +H 9.00064780 9.99635020 11.00703100 0.58231125 -1.43377923 -4.58464616 +H 9.49987880 8.54081780 13.31931100 -1.83192999 -0.21760045 -0.50447278 +O 8.91381480 10.26499460 11.86160500 -1.21049360 0.74277310 4.38270378 +O 10.40189760 8.64197680 13.56588960 0.01269653 -2.40388840 3.10670963 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=5.0 energy=-177.89941324 stress="-0.0011989835296940068 -5.029174621195421e-05 9.960318851757896e-06 -5.029174621195421e-05 -0.001701754728288693 -4.319281601141187e-05 9.960318851757896e-06 -4.319281601141187e-05 -0.0014953593935253609" free_energy=-177.89941324 pbc="T T T" +C 9.40149380 10.82913640 8.57955040 -2.74004405 -0.59111828 0.07412354 +C 8.93285700 9.51127040 8.53387400 0.73875355 -2.24126926 -0.03685668 +C 11.69960700 10.04928040 8.48315480 0.22330937 0.00126549 -0.10415147 +C 10.71585760 11.08038200 8.54438180 3.40487298 -0.74236535 -0.11429507 +C 9.92745800 8.47346380 8.46847000 -1.27813661 1.56936936 0.02326298 +C 11.29214960 8.69746420 8.43687280 -3.22916569 5.00122896 0.33633716 +C 8.41632560 11.92263940 8.69176960 0.27520408 0.73477261 1.74829421 +C 7.44825260 9.11018080 8.57193580 1.17573268 3.94162725 0.03197820 +C 13.18488500 10.38027840 8.49218400 -4.00767504 1.87726838 -1.62150441 +C 9.30736520 9.18735320 12.47670840 -2.85374365 -2.27166086 -1.27749504 +C 10.34901260 10.04835500 12.13992860 2.58259828 2.72084094 -0.73216387 +H 11.07024540 12.09876640 8.58051620 0.14597139 0.51670002 0.03064995 +H 9.56879860 7.48698880 8.42669800 -0.52939044 -1.58081947 -0.03880816 +H 11.94155640 7.95949020 8.39377860 3.21786317 -3.61877623 -0.22316094 +H 8.88625640 12.89824280 8.71585620 0.38882440 0.47275912 0.06447942 +H 7.72217200 11.96738140 7.91412660 -1.35045933 -0.17089413 -1.75031479 +H 7.79447940 11.87208340 9.60985720 0.24311681 -0.18739884 -0.03338625 +H 6.99257880 9.49079360 9.49731380 -0.08534064 -0.08945777 0.15986757 +H 6.91382040 9.64635980 7.76220860 0.00017484 -0.24345143 0.05025147 +H 7.28914780 8.10457840 8.49393860 -0.30649962 -2.92411443 -0.24899383 +H 13.41741860 11.12162280 7.75526680 0.19382059 0.68862290 -0.79513421 +H 13.44042780 10.77861580 9.38462560 0.95391362 1.44914663 3.31111836 +H 13.74223180 9.57912880 8.32731780 2.57912988 -3.84792990 -0.83354781 +H 9.40079620 8.22063900 11.97188700 0.08982113 -0.33018474 -0.58072946 +H 8.33311800 9.60008360 12.18813580 -0.19353798 0.16536186 -0.35342091 +H 10.44797240 10.25645700 11.10629980 -0.19338735 -0.07709541 -1.60254532 +H 11.31044920 9.68811980 12.41564460 1.39979761 -1.12283233 0.49560485 +H 9.88659140 8.49524000 14.18111300 1.86805959 -1.28184382 0.76936441 +H 10.00393360 11.22938000 13.59772600 -0.95988531 -0.37261706 3.45084759 +O 9.18919320 8.99091540 13.81513480 -2.20956124 0.92634537 2.57682620 +O 10.24852180 11.32662780 12.72145000 0.45586298 1.62852041 -2.77649768 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=5.0 energy=-177.28785339 stress="-0.0012117239602651428 -0.0002149248001309994 8.013142766737844e-05 -0.0002149248001309994 -0.0015245092696337015 3.374586128525787e-05 8.013142766737844e-05 3.374586128525787e-05 -0.0017250342154037754" free_energy=-177.28785339 pbc="T T T" +C 9.37050020 10.77595360 8.79094880 -0.02139136 3.03011122 0.26627984 +C 8.93405160 9.52945460 8.61508080 -0.42131330 -6.02779315 -0.75973176 +C 11.72443160 10.03364940 8.72361580 -2.56832222 -0.30227322 -0.04032839 +C 10.73004300 11.06933220 8.85053580 0.72817534 -3.69076630 -0.49438472 +C 9.85401300 8.40189520 8.46080580 3.17141759 7.96754070 1.01997336 +C 11.26238680 8.68984140 8.50898700 -4.64518483 4.64712830 0.66436956 +C 8.33620540 11.89385840 8.92514480 3.77865397 -1.42846961 1.40933447 +C 7.47352960 9.11654540 8.59484780 0.65397028 0.66556595 0.96322133 +C 13.15747160 10.35896200 8.81990420 -0.75574956 -1.58592140 0.84536072 +C 9.54458160 10.91557940 12.53519400 1.59279369 -2.82405391 -0.25841093 +C 9.10835660 9.41491940 12.54656140 -3.11320309 3.69332263 0.74706428 +H 11.04003540 12.03612440 8.99842820 0.80193527 2.53197845 0.38587904 +H 9.57233160 7.48190380 8.34111800 -2.00166649 -5.32961646 -0.69106096 +H 11.91300480 7.96201520 8.42523140 3.46993391 -3.83517247 -0.46534369 +H 8.82845100 12.79906300 9.11211540 0.86070611 1.71541773 0.24558677 +H 7.76937180 11.99103460 8.11556600 -2.50015044 0.37573505 -3.82896243 +H 7.70876500 11.72755000 9.72026020 -1.75938066 -0.59411104 2.27962281 +H 6.97243560 9.36191560 9.53027180 -0.10973343 0.12304368 0.54400151 +H 6.91852540 9.63835680 7.86619260 -0.81668452 0.93955662 -1.30429831 +H 7.28186240 8.07691820 8.42404780 0.28492381 -0.95922023 -0.14560026 +H 13.42824700 11.00665920 8.07667920 0.86330034 2.06889061 -2.19422480 +H 13.40237140 10.80484900 9.75003060 0.34564136 0.56393863 1.28039717 +H 13.75127540 9.47939900 8.68753040 0.64835556 -0.86682135 0.01885607 +H 8.88796320 11.54502780 13.03624940 -1.60212827 1.24186684 1.26357867 +H 9.62933980 11.20864940 11.53266960 0.06754329 0.69255375 -1.81302528 +H 8.07987820 9.41057120 12.13534080 -0.00620111 -0.16937702 -0.30211434 +H 8.94401820 9.19152880 13.57173400 -0.00715208 -0.72383298 1.83801282 +H 10.86758740 10.83706340 13.94304680 0.01397871 -0.53568309 2.92169210 +H 10.73806440 8.87163020 11.99531240 4.68692266 1.27503338 0.28188024 +O 10.88268380 11.01217540 13.03660380 0.39632186 0.70294290 -2.58816011 +O 9.89370100 8.57376740 11.90029140 -2.03631241 -3.36151423 -2.08946480 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,2-ethanediol perturbation=5.0 energy=-176.68590957 stress="-0.0016593279139677734 0.00013220947506663305 0.001127053551123694 0.00013220947506663305 -0.002107762331667148 0.0002569387760722966 0.001127053551123694 0.0002569387760722966 -0.002293030301594075" free_energy=-176.68590957 pbc="T T T" +C 9.37800240 10.76198400 8.79630640 2.20573380 -2.15500400 0.05523160 +C 9.01745240 9.33315120 8.72308320 -2.32754799 4.41829008 0.33525372 +C 11.71830780 9.91790100 8.65945220 1.70499749 4.20945097 -0.02888279 +C 10.76743140 10.98886400 8.74975300 -1.53922295 -2.92084665 -0.10195749 +C 9.89979560 8.35337860 8.64589080 3.71754104 2.09048418 -0.05249194 +C 11.28523820 8.68130660 8.61196040 -1.86399498 -3.59590074 -0.03533659 +C 8.39343660 11.86297820 8.97217340 4.27499162 0.91491390 -7.04976347 +C 7.58142500 9.09176780 8.74872580 -0.84361955 -0.56260109 -0.42478283 +C 13.23537300 10.25072180 8.59633020 -4.48250429 2.41507105 -0.58406284 +C 10.00862540 10.95050720 13.09657480 -1.68130963 -3.47915451 4.13757811 +C 9.85789720 9.38456400 13.06387980 -4.58825047 3.35187694 -0.83322126 +H 11.08860360 11.95382400 8.78020620 1.15528931 2.94399908 0.13107154 +H 9.59769160 7.39863940 8.60092600 -1.06786858 -3.65888094 -0.16095931 +H 11.96010940 7.85499880 8.54468240 0.71466283 -0.60686604 -0.06374549 +H 8.93810180 12.81988480 8.96596840 -0.11277094 0.00015716 0.18347591 +H 7.73229360 11.89339920 8.08357780 -0.12480385 0.01369574 0.20331819 +H 7.87518960 11.77476320 9.75482840 -4.32958476 -0.70696391 6.48631537 +H 7.05209680 9.36871700 9.61651260 -0.36466420 0.73238949 1.83468999 +H 6.98423460 9.56221740 7.99693280 -0.14871113 0.81746296 -1.17128963 +H 7.31577760 8.07702820 8.65043160 -0.08114593 -1.85832716 -0.21865565 +H 13.42623000 10.94667580 7.80375040 0.14202168 0.49068063 -0.91129159 +H 13.51725180 10.75578440 9.45392560 0.73680299 1.05952340 2.21369862 +H 13.77971500 9.43711860 8.47598240 2.67043191 -4.02166626 -0.59567211 +H 10.66919200 11.14732860 13.91241620 1.25961871 0.41481014 1.14813324 +H 9.07137160 11.36323220 13.43057820 -0.92544496 0.26157838 0.06147361 +H 9.48665100 9.03356900 14.00111840 -0.39297463 -0.35285024 0.92740884 +H 10.73224960 8.96146320 12.86149640 4.18099199 -2.12711430 -1.08470800 +H 11.09298900 11.10747780 11.63630800 3.86445071 -1.73680466 -1.96105524 +H 9.10246460 9.37891640 11.28548160 2.00584003 2.53614598 -5.91370236 +O 10.34489040 11.48584600 11.96504780 -2.27540615 3.90206177 -3.01050619 +O 8.85153560 9.04572460 12.05836580 -1.48354915 -2.78961133 6.48443600 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=5.0 energy=-201.72038406 stress="-0.001304598233967689 6.154318364149232e-05 -0.00013730007487573994 6.154318364149232e-05 -0.002465506710507107 -0.00013060230519124552 -0.00013730007487573994 -0.00013060230519124552 -0.0010424907019090115" free_energy=-201.72038406 pbc="T T T" +C 9.55404940 10.64809540 11.86324060 5.74859831 -0.89948471 -0.36910048 +C 9.16273860 9.36432300 11.94991620 -1.78670284 -4.40873884 0.26335115 +C 11.95487220 9.85644140 11.68480480 -4.62704453 -0.76888608 0.45468557 +C 10.97883340 10.93660760 11.73541160 -2.63860556 -9.94511206 0.60464771 +C 10.06068080 8.27779000 11.90075840 3.27356582 2.29279223 -0.27292027 +C 11.48559680 8.48127860 11.77484480 -4.87062175 5.90012927 0.24697516 +C 8.66974460 11.69068460 11.90265160 -2.74372090 3.96343863 0.82638343 +C 7.66574480 8.93034220 12.09033120 3.00555271 3.63727910 -1.95058737 +C 13.33435160 10.14319640 11.57955260 2.28706721 -0.83862280 -1.25349575 +C 10.30090900 11.15686720 6.62252820 0.67653095 -1.86608558 3.31261722 +C 10.79101260 9.71854140 6.84534480 -1.89315588 0.85966200 0.77455006 +C 8.48695100 10.66661000 8.06940320 -1.41328162 1.44409002 -2.76824107 +C 8.96565960 9.30809800 8.25350600 -0.77516603 -1.11067625 -0.88713342 +H 11.26683460 11.82777040 11.66243060 2.42352829 7.55455906 -0.60645646 +H 9.76991620 7.28069460 11.94870380 -1.02726956 -1.78905497 0.12991941 +H 12.12913660 7.73888460 11.72571360 3.10828879 -3.74760397 -0.23339103 +H 9.08459140 12.67623780 11.78627760 0.74830698 0.68913748 -0.11675136 +H 7.89982440 11.68374260 11.18008260 -1.23310197 -0.38435729 -1.40343752 +H 8.09478700 11.78925240 12.81651300 -0.28473884 -0.23245414 0.84577994 +H 7.27109580 9.35274220 12.92846320 -1.29087745 1.32058741 2.81297770 +H 7.11086920 9.35675780 11.28214480 -0.68528411 0.30369997 -0.97501851 +H 7.51718640 7.94484380 12.12175620 -0.29087293 -4.18788939 0.01255124 +H 13.54167800 10.99860120 10.99140440 0.21204580 1.27529248 -0.89683962 +H 13.79593280 10.32820440 12.50333040 0.77761574 0.31133782 1.86570360 +H 13.92152100 9.32206140 11.12823860 -0.14382425 -0.02511607 0.01320635 +H 10.53159360 11.48723260 5.69783060 0.98331422 1.20901624 -3.44930533 +H 10.76156120 11.79605000 7.37406700 0.65188694 0.46054943 0.43186846 +H 8.85300040 11.32422640 8.78105800 1.06932068 1.45935616 1.96798235 +H 7.37741320 10.79891380 8.07177140 0.48310185 -0.38178093 -0.17219324 +H 10.38789260 9.09996440 6.06963920 -0.44526239 -0.77421566 -0.91561254 +H 11.82893940 9.66674360 6.83459300 2.22440274 -0.17807922 0.11490453 +H 8.70751720 8.97058820 9.23136360 -0.19412685 -0.49336352 1.14186007 +H 8.45192520 8.65028260 7.52019360 0.02541079 -0.15496750 -0.06584670 +O 10.34174820 9.21741080 8.12173680 1.63893491 0.01421951 -0.22626243 +O 8.94516820 11.23410300 6.76057740 -2.99381525 -0.50865782 0.74262915 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=5.0 energy=-200.72465889 stress="-0.002731177894616299 -0.001250322195439191 -0.00015664724896227874 -0.001250322195439191 -0.001849452395904041 2.5624908931388648e-05 -0.00015664724896227874 2.5624908931388648e-05 -0.0011729825074226923" free_energy=-200.72465889 pbc="T T T" +C 9.67419380 10.62303220 11.95265420 -3.59924991 -1.12106719 0.38950365 +C 9.21630600 9.21539740 12.04156540 -1.50275330 2.97746895 0.00892646 +C 11.90577400 9.75769620 11.76478840 1.08117028 5.01983427 -0.38313718 +C 10.98700800 10.88766740 11.81600000 0.61776716 -6.64812699 0.18317042 +C 10.19635520 8.25482120 11.97467940 -10.54264606 -2.43988688 1.12967007 +C 11.39742520 8.50418340 11.85891060 11.61543340 0.00722533 -1.12421773 +C 8.66793940 11.80966720 12.00125760 0.26860919 -5.26659241 1.24751231 +C 7.68562780 8.87027580 12.15975720 3.56410221 4.86301421 0.80360002 +C 13.40956620 10.19443360 11.61173780 -3.43308475 -5.79773939 3.16167440 +C 10.40432580 9.54042240 6.40263860 5.14385713 4.87505465 3.76349460 +C 10.06444780 11.06932060 6.30217000 -4.31161173 -4.66497308 -2.77695055 +C 9.20439740 9.40650720 8.33863860 -3.16132854 1.50714992 2.18537543 +C 8.70837360 10.88026800 8.21439360 0.69654808 -1.35343666 -1.38600619 +H 11.28100740 11.81619820 11.75085180 1.95530641 4.99949341 -0.38842734 +H 9.78665640 7.26625240 12.03744340 0.10291316 -1.03022807 0.01027925 +H 12.17975560 7.70064020 11.80138300 -0.66127780 0.27041623 0.05546129 +H 9.11743040 12.68056520 11.90442440 2.30702414 4.33707023 -0.43715804 +H 7.94731100 11.69169880 11.27244380 -1.71835459 -0.21579673 -2.09380212 +H 8.10970740 11.76618160 12.90628320 -0.49155418 0.10494071 1.28851567 +H 7.25486800 9.41450420 12.99293080 -0.10901995 0.00384289 0.74773325 +H 7.18154660 9.28791520 11.35335560 -1.08531946 0.62660496 -2.08779464 +H 7.53240480 7.90345020 12.23270560 -0.81325010 -5.01925635 0.40331620 +H 13.56280760 10.97595620 11.07466420 0.65453642 5.26175791 -3.67530606 +H 13.81884520 10.32494880 12.57102020 0.64425551 0.43874891 1.71042556 +H 13.92059120 9.36560720 11.22190880 1.10750928 -1.35474799 -0.93284651 +H 11.48050320 9.45194860 6.11305480 -0.54777346 -0.31203029 -0.14142260 +H 9.81528940 8.95547520 5.88257820 -3.38945027 -3.13470354 -2.73309422 +H 8.43063420 8.78699940 7.89578020 -0.50572302 -0.61146730 -0.59227125 +H 9.18775460 9.16257800 9.40940980 0.29796077 -0.12262475 0.18854086 +H 10.70799460 11.66043580 6.74990160 3.62132511 2.92483605 2.55311842 +H 9.98232940 11.31157700 5.24487280 0.08699839 0.29569605 -0.45531971 +H 7.69758620 11.01874120 8.53467300 -0.95646267 -0.04596613 0.38233417 +H 9.35924260 11.51559900 8.77694780 0.76674837 0.81521013 0.66930541 +O 8.73478280 11.25135540 6.81879700 -0.01628865 0.45884918 0.28923744 +O 10.42422960 9.21073760 7.83258900 2.31308345 -0.64857029 -1.96344074 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=5.0 energy=-201.06061675 stress="-0.0008057245457466608 -0.0005988990212083365 8.301419348735013e-05 -0.0005988990212083365 -0.002842542501791074 0.00030997548182423214 8.301419348735013e-05 0.00030997548182423214 -0.003002716927424535" free_energy=-201.06061675 pbc="T T T" +C 9.58746800 10.56712140 11.78902220 4.83894580 7.69819668 -0.51541243 +C 9.18877860 9.38839720 11.85737300 -2.88185832 -9.87434184 0.01432726 +C 12.02023160 9.85665840 11.68370340 -3.70916650 -2.27144564 0.18683937 +C 11.05364060 10.80581200 11.69409860 -2.27272920 0.92215307 0.19358296 +C 10.18782080 8.27966480 11.83515280 -3.11590645 1.29958756 0.15689069 +C 11.50110060 8.48984240 11.75655720 -1.11074956 5.15859639 0.00068960 +C 8.66668820 11.73726720 11.78912780 0.41306260 -0.70775216 2.21750462 +C 7.64572360 9.01893100 11.88025660 5.20972459 -1.52422058 3.73369233 +C 13.39812300 10.14371720 11.61927640 1.51966653 -0.22746458 -0.68357303 +C 10.11614780 11.30186660 6.86187760 -0.49541580 -2.43345938 -0.31526968 +C 10.91211100 10.03415200 7.20019280 -0.58883262 2.74857585 -0.03559220 +C 8.24770320 10.40489280 7.87057100 -1.03843493 -3.69943002 1.80350657 +C 8.98997400 9.09258000 8.27751900 3.12798343 4.14562941 -7.72349536 +H 11.31136340 11.84991440 11.63877120 0.36391007 0.61829352 -0.07645892 +H 9.77953920 7.28940520 11.87435160 -0.16703427 -0.76089045 0.02667901 +H 12.13681660 7.74717280 11.74131780 3.42856868 -4.07281884 -0.10418483 +H 9.12232260 12.66986780 11.68655280 1.28224671 1.70527096 -0.21030614 +H 7.95697780 11.69323020 11.05102320 -1.99431793 -0.35024943 -2.27882283 +H 8.07629320 11.81224000 12.71584400 0.06155560 -0.18439967 0.22602237 +H 7.26322060 9.38222520 12.79276480 -0.81584812 0.78770389 1.34943671 +H 7.15706120 9.39560000 11.13126920 -2.89741653 2.30378609 -4.55107634 +H 7.51605120 7.96707600 11.94040240 -0.06378329 -1.33214786 -0.21235156 +H 13.60046260 11.00353900 11.04555060 0.33469590 1.41357716 -0.95591273 +H 13.80210540 10.32360620 12.56639940 0.87289891 0.31340233 1.97045010 +H 13.95576180 9.33844000 11.19672680 0.67008645 -0.89974335 -0.48359683 +H 10.44826280 11.72356020 5.95268160 0.12652193 0.52599012 -1.49179366 +H 10.27416460 11.98696820 7.61619600 0.24261164 1.94956488 2.14169823 +H 8.30743880 11.04056120 8.67732600 0.11955479 1.90889597 2.60903269 +H 7.20079920 10.16869520 7.71872460 -0.71170139 -0.15531183 -0.12539526 +H 10.86882640 9.40324740 6.39819060 -0.11333735 -2.12658993 -2.84271665 +H 11.93750740 10.27366800 7.37754440 1.18137445 0.38939423 0.19825083 +H 8.71938480 8.71913900 9.11025500 -1.70125350 -2.65600853 6.26596750 +H 8.87564340 8.40197000 7.42974940 -0.15308193 -0.43359378 0.00284935 +O 10.43995920 9.43902640 8.31136240 -1.77777150 -1.80199740 3.38161068 +O 8.70918340 10.98422080 6.77880920 1.81523112 1.62324713 -3.87307244 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=5.0 energy=-201.59932519 stress="-0.0016424397571636318 -0.0010308692615769819 0.00036323938474985894 -0.0010308692615769819 -0.003003936668103952 0.00045450586442610514 0.00036323938474985894 0.00045450586442610514 -0.0012844460737246577" free_energy=-201.59932519 pbc="T T T" +C 9.60407600 10.53954780 12.04185220 1.69382699 1.85763892 -0.05185316 +C 9.23517840 9.20059420 12.10432240 -3.04317717 2.48426656 0.66372326 +C 11.91937940 9.75765600 11.82069480 2.22717880 3.88982374 -0.38955385 +C 11.02340320 10.81449580 11.89316460 -2.43349182 -0.15684215 0.20057627 +C 10.21375500 8.24901620 12.03520420 -6.42779530 -2.16214681 0.59285208 +C 11.45356260 8.49634260 11.88583340 6.08034892 -0.94884876 -0.59736157 +C 8.60824020 11.73718400 12.10196200 3.10694776 -1.82996103 -4.52755236 +C 7.68743120 8.97375300 12.27673820 4.59407203 -1.63303501 -4.70405104 +C 13.41051400 10.15898720 11.67171220 -2.08455755 -3.81035403 1.66003184 +C 9.98086540 9.00318460 7.70434620 0.09976157 2.81157262 -0.31716121 +C 9.09723880 9.95726440 8.52305980 1.40722572 -0.22190417 -2.47119759 +C 10.02770640 10.48407020 6.00472000 -0.36713773 7.43639655 -2.25324632 +C 9.16013880 11.56015160 6.78365560 1.23853516 -4.86947206 0.96521190 +H 11.31742400 11.86494760 11.82650260 0.25044114 -0.08651104 -0.00240048 +H 9.81050200 7.26906160 12.08118400 -0.01579109 -1.45798679 0.07430257 +H 12.18115560 7.69530560 11.82269520 0.20216731 -0.39894596 -0.02861425 +H 9.13340380 12.66224840 12.06180440 0.67414322 0.95899078 0.09967447 +H 7.99336240 11.71101580 11.18069480 -0.09001534 -0.01823314 0.19882516 +H 8.02422520 11.70153700 12.89265380 -3.03433779 -0.21101871 4.04743821 +H 7.28287980 9.38028640 13.05749680 -2.15095130 2.61217775 4.88774409 +H 7.17195600 9.30698100 11.39847660 -0.41520454 0.54937789 -0.83441478 +H 7.54992500 7.94892560 12.28666020 -0.58668202 -2.53642905 0.27706329 +H 13.55140160 10.96601620 11.09901280 0.34977964 3.33489940 -2.39258700 +H 13.84566180 10.33334940 12.62360380 0.47954790 0.29742115 1.32924486 +H 13.94693880 9.33139400 11.25441460 0.60841744 -0.74226504 -0.49909354 +H 9.75919140 8.01945160 7.90153840 -0.75172654 -2.63511995 0.25410955 +H 11.02089660 9.17911440 7.98081200 0.59463081 0.16241941 -0.04088806 +H 11.02547740 10.80346780 6.16260300 2.03166445 0.37960851 0.42095963 +H 9.85394460 10.68345420 4.93055540 -0.12378345 -0.21493504 -0.16903438 +H 8.09744400 9.70118340 8.34467980 -2.20422555 -0.43533523 -0.44186175 +H 9.28792140 9.82322620 9.52767520 0.61274412 -0.10048813 2.53061269 +H 9.38923780 12.52486600 6.60571900 1.10904957 3.43465284 -0.71536032 +H 8.16956800 11.35440840 6.54890960 -2.56222247 -0.24105849 -0.65760471 +O 9.34154540 11.29978140 8.17636040 0.34366060 1.04754396 0.76665993 +O 9.80262480 9.26855740 6.28794160 -1.41304350 -6.54589951 2.12480657 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=5.0 energy=-201.10508841 stress="-0.0007443085890271906 0.0008406939300658656 0.0003066192600880074 0.0008406939300658656 -0.003167054152535541 -0.0004423100866658209 0.0003066192600880074 -0.0004423100866658209 -0.0020760042100347194" free_energy=-201.10508841 pbc="T T T" +C 9.62573280 10.55150040 11.67316160 2.46893378 5.35352921 0.07128634 +C 9.21519620 9.31898080 11.65325220 -4.31327697 -3.66835409 0.37452789 +C 11.92388140 9.89324240 11.62107460 7.10240546 -7.49329880 -0.21295744 +C 11.06944700 10.80687980 11.66007480 -6.75136481 5.93389554 0.13786245 +C 10.10903360 8.28050360 11.63325280 3.53296311 0.31884233 -0.04452348 +C 11.49851660 8.51112120 11.62087140 -3.30834426 3.49166467 -0.02328178 +C 8.66018400 11.74581320 11.69493380 2.31050942 -1.71118925 0.24840542 +C 7.67612160 8.96608580 11.67867640 4.10972877 0.55197683 -4.52311107 +C 13.49174300 10.09968260 11.59975380 -4.20372246 3.35158399 3.03654597 +C 10.28625580 9.12596020 7.76710360 -2.27420068 -2.19327341 -0.37731217 +C 10.91995760 10.43163460 7.90806960 -0.62110531 -0.41218200 -6.88995808 +C 8.09672640 10.09459980 7.67244240 3.47721649 1.93174222 -1.12046027 +C 8.81475220 11.46670500 7.79414400 -1.64712751 -2.77663004 -6.97401891 +H 11.33163620 11.86167700 11.66381160 0.25301966 0.29917145 0.00059151 +H 9.84217380 7.28136620 11.61586000 -1.08497942 -2.09332302 -0.00962004 +H 12.18530920 7.76644580 11.59844620 2.05877091 -2.44512749 -0.06209699 +H 9.14458800 12.67390600 11.57032520 0.87212931 1.29725945 -0.16252880 +H 7.95551060 11.64001080 10.95055940 -1.81265215 -0.25078376 -2.01405870 +H 8.13100620 11.76358400 12.59233580 -1.05178073 0.09025495 1.96992768 +H 7.18098200 9.40123420 12.41261080 -2.41914827 2.12153251 3.57224282 +H 7.28818220 9.26743560 10.68701640 -0.19840108 0.26356330 0.23458619 +H 7.57517820 7.94343500 11.66050140 -0.31829829 -2.70836108 0.37754334 +H 13.65489080 10.99952160 11.07195000 0.52890395 1.24777962 -0.99978340 +H 13.81686100 10.34155660 12.63532580 0.02309586 -0.34939550 -0.22377839 +H 14.02319620 9.35484680 11.22192980 2.23019072 -3.59639168 -1.74127758 +H 10.78119660 8.33351420 8.33855560 0.03091256 0.00535692 0.36912946 +H 10.20607260 8.71240540 6.71873780 0.29736829 0.72131389 0.39319891 +H 7.99874300 9.83460520 6.64696000 -0.48722942 0.00371210 -1.69473539 +H 7.20980960 10.11041500 8.14325160 -3.60937563 0.01445870 1.78733691 +H 11.03102380 10.68161500 8.83933560 0.70159830 1.76427563 5.67864624 +H 11.88138460 10.39914740 7.35629780 -0.10071828 0.28621687 0.28112758 +H 8.27586640 12.17042600 7.18833660 -0.65845754 0.84716972 -0.25282517 +H 8.87954660 11.74647960 8.70068680 0.42862549 2.15389904 7.06453811 +O 10.06435260 11.39949560 7.17438560 2.05510561 -0.35782256 0.32606256 +O 8.87560760 9.14513140 8.26918720 2.37870515 -1.99306622 1.40276827 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=5.0 energy=-201.64177676 stress="-0.0011728507928556089 0.00037114554805017916 -0.0004894207603706409 0.00037114554805017916 -0.0018851583095076457 -0.0002800617386215202 -0.0004894207603706409 -0.0002800617386215202 -0.0020165810860395253" free_energy=-201.64177676 pbc="T T T" +C 9.61401420 10.62803840 11.80615220 -2.86624664 -1.33906520 0.04974037 +C 9.19360740 9.24926780 11.87910420 -5.15766128 4.91148710 0.58335745 +C 11.92853900 9.85245460 11.66441980 0.31999667 -1.77535837 -0.13062830 +C 10.90740860 10.84115300 11.70917460 4.73321559 1.10529568 -0.33882597 +C 10.06106200 8.31096560 11.83595900 5.19345311 -5.54843081 -0.20588304 +C 11.49127880 8.53024080 11.72794200 -3.61738341 3.44075168 0.12296324 +C 8.62156060 11.75448340 11.79956740 3.20116533 -0.24108006 2.73738169 +C 7.67671040 8.99991560 12.03982700 3.69672251 -1.70146215 -2.79167577 +C 13.45067500 10.08137700 11.54657880 -4.48537384 4.44323584 0.97515042 +C 9.30533180 11.58317440 7.03385640 2.81954786 -5.48858246 4.41865202 +C 10.62216640 10.80296320 6.69414780 -6.18527199 -2.96665775 1.26169551 +C 8.54805720 9.73569020 8.33819700 0.79599324 -0.65891326 -1.12223330 +C 9.78873260 8.89131040 7.93396960 0.51146034 3.79134155 2.77504936 +H 11.31966300 11.84279240 11.64868680 -0.21255029 0.63618079 -0.05569268 +H 9.78230640 7.22689740 11.88705920 -0.12870530 0.73957270 0.00844992 +H 12.13093880 7.75569920 11.69651380 2.26465713 -2.86117060 -0.12419760 +H 9.15779880 12.68747100 11.76827620 0.30424939 0.71586627 -0.18819614 +H 7.97186980 11.70511860 11.04665960 -2.86570447 -0.24485923 -3.34875626 +H 8.08367360 11.75884620 12.72002500 -0.79843801 -0.01231857 1.01792890 +H 7.28313780 9.37373560 12.87101700 -1.64594507 1.79757766 3.80477581 +H 7.16833400 9.36304880 11.20214280 -1.05696212 0.96776831 -1.54956247 +H 7.53554900 7.95048120 12.00579320 -0.33743908 -1.45551809 0.21283182 +H 13.60289680 10.99485260 10.97383420 0.22899099 0.24817182 -0.45479070 +H 13.81763720 10.32323400 12.49913260 0.80385750 0.23189644 1.79331842 +H 13.95625280 9.33883840 11.15434600 2.40922570 -4.04996047 -2.10562082 +H 9.03763720 12.16896840 6.33252720 -2.11848343 4.28549071 -5.27049049 +H 9.50499100 12.10105060 7.92645580 0.37161718 1.33529921 1.61575932 +H 8.72050740 10.24569160 9.27601220 0.33098441 0.31540795 0.62206406 +H 7.69782200 9.06765080 8.46233780 -0.51275552 -0.08448640 -0.09475034 +H 10.39050260 10.26213880 5.81123520 -0.01015047 -0.58523984 -1.72927142 +H 11.38845560 11.38824900 6.59357580 4.73633462 3.53431409 -0.55032787 +H 10.10017680 8.30999340 8.80160020 0.22721014 -0.29603909 0.07351060 +H 9.60949560 8.32019380 7.10580340 -0.50554197 -1.72722784 -2.58275810 +O 10.89107500 9.84799940 7.69411100 0.20140566 -1.11330703 0.99889960 +O 8.23634740 10.68109260 7.31237780 -0.64547446 -0.34998057 -0.42786727 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=5.0 energy=-201.57030021 stress="-0.002358730330313406 -0.0003903072806590788 0.0003838438609177339 -0.0003903072806590788 -0.001984256528729395 -0.00035920278234533086 0.0003838438609177339 -0.00035920278234533086 -0.0016532502819054994" free_energy=-201.57030021 pbc="T T T" +C 9.66641980 10.55131140 11.89983400 1.22104067 1.38613828 0.10735778 +C 9.19773340 9.23743160 11.88034580 4.05738402 0.72743627 0.16057096 +C 12.10867220 9.84483780 11.89289340 -4.56806771 -1.30885642 -0.05407286 +C 11.09300300 10.79860260 11.92326220 -0.73502761 0.65975135 -0.10045592 +C 10.24000580 8.23385460 11.88515660 -4.50809545 1.20191326 0.05363351 +C 11.51910060 8.49840360 11.89089080 3.96457894 3.59059832 -0.00276939 +C 8.73114180 11.79938880 11.83885520 -0.05500222 -6.52964761 -0.23121984 +C 7.82782600 8.93226400 11.78662880 -2.04606158 0.31575288 -0.14179294 +C 13.50750440 10.20231800 11.84931140 -0.70905125 -6.33217050 2.70689082 +C 10.06284960 11.51562360 7.30327800 0.63643694 -2.14101504 0.89942947 +C 10.51037020 10.51043040 8.39616780 -4.28144918 -1.11451237 -4.16854097 +C 8.46627440 10.08349860 6.50071020 -0.51929288 -2.93784357 -0.33701062 +C 8.84081000 9.00641960 7.54537460 0.18575529 2.77138765 -1.83562810 +H 11.38459640 11.85818620 11.92506840 -0.00628124 0.02128899 0.00608970 +H 9.87584720 7.24708160 11.85925240 -0.26516636 -1.59767656 -0.02783009 +H 12.21939920 7.74952080 11.86899820 1.69975857 -2.29609030 -0.05895570 +H 9.18192700 12.65730360 11.88519640 2.82371886 4.99525989 0.20540093 +H 8.14929000 11.67708460 10.98196760 -1.00411271 0.15493733 -2.09569697 +H 8.02365000 11.69112960 12.58643220 -1.57067443 0.04051897 2.12033080 +H 7.21475220 9.37383260 12.54598060 -0.46533889 0.62462380 0.94819664 +H 7.38158860 9.27686480 10.87523180 -0.29649989 0.46137818 -1.10219262 +H 7.60710260 7.91626600 11.82956100 -0.24314986 -2.28407824 0.08699207 +H 13.68552240 10.97198300 11.32245440 1.40348930 5.88166791 -4.02659028 +H 13.84257540 10.33623820 12.83327240 0.84475981 0.48561175 1.82888345 +H 14.05566600 9.33556700 11.48632720 0.51094681 -0.17272752 -0.34012018 +H 10.88166080 12.09282820 7.01807300 1.71787347 1.11868073 -0.89294020 +H 9.36938380 12.15314480 7.73648920 -1.94442504 1.58583818 0.97494778 +H 7.66389760 10.62864320 6.89078200 -1.73884135 1.38895660 0.89259146 +H 8.10336820 9.58568920 5.59374620 0.01044603 -0.03699475 -0.29843792 +H 11.24244380 9.91408940 7.98428940 2.23340704 -1.61563244 -0.96535201 +H 10.82122120 10.93657220 9.24498100 0.86467482 1.65254165 3.62518279 +H 8.03611520 8.44053640 7.85630340 -2.19014477 -1.35492215 0.63323438 +H 9.56265680 8.39576380 7.13347660 1.92022591 -1.97749712 -1.40095796 +O 9.35418020 9.61878520 8.64168600 1.38860128 1.80797121 3.39928697 +O 9.51840320 10.88367620 6.15943380 1.66358466 0.82741136 -0.56845494 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=5.0 energy=-199.90405276 stress="-0.0023033403446851746 0.0014659303409553285 -0.0011924703464004011 0.0014659303409553285 -0.0028669109013127855 0.001033991383030422 -0.0011924703464004011 0.001033991383030422 -0.0017648211335078298" free_energy=-199.90405276 pbc="T T T" +C 9.63943760 10.40594160 11.89477000 2.70071002 2.66352585 -0.38487441 +C 9.25616640 9.09889760 12.01091480 -7.46312161 5.51200485 -0.73297262 +C 11.93955380 9.71908960 11.85725420 6.31576500 -7.63820932 0.17366282 +C 11.11647920 10.64956600 11.82118660 -8.09974410 7.28335035 -0.20815805 +C 10.10813140 8.14196520 12.04761920 2.29595427 -5.25265466 0.36226226 +C 11.41787160 8.34395380 11.97863100 3.30499489 3.05621110 -0.29859474 +C 8.69735580 11.63885020 11.77776040 1.15557944 -3.16904466 0.90473039 +C 7.68189040 8.91353220 11.97796340 5.84968469 -4.67056427 6.60888847 +C 13.48102240 9.99412460 11.77167480 -3.15309963 -2.85384995 3.53290505 +C 9.97807000 9.16858940 7.08674120 1.92658532 -0.79380134 4.70161188 +C 9.73656620 9.64553060 8.56695220 -7.29889348 4.41262473 -7.94824689 +C 9.33408020 11.11893340 6.18259820 0.43306430 2.67745768 1.83624903 +C 9.01759100 11.79627080 7.59857880 -1.85673982 -8.03202874 -2.35246541 +H 11.40554280 11.72500160 11.71020700 -0.07354704 -0.67132407 0.05842720 +H 9.78089900 7.13014640 12.12978380 -0.46325325 -1.01778214 0.06079403 +H 12.14961100 7.58768020 12.00115220 0.75956886 -1.28634785 0.05962679 +H 9.21211200 12.53237400 11.73473660 1.50189302 2.00898218 -0.18529657 +H 8.09337680 11.55990560 10.92775560 -1.16806280 -0.18212152 -1.62526476 +H 8.07109200 11.67860420 12.63295180 -0.97245763 0.02385418 1.11176883 +H 7.26965540 9.34009260 12.85185800 -0.63594400 0.90933800 1.18436039 +H 7.24229680 9.22059360 11.21078780 -3.60644668 2.72594708 -6.90542233 +H 7.53344960 7.82553640 12.14002520 -0.31253014 0.16868507 -0.39511765 +H 13.67343420 10.77034480 11.19478500 0.93340740 3.80118241 -2.91049812 +H 13.84259620 10.19438840 12.77824240 0.14046842 0.24417593 0.43253099 +H 13.99690080 9.14145060 11.46567060 0.98202294 -1.66573785 -0.85867735 +H 9.80926820 8.14258500 7.04601300 -0.35249807 -2.34874023 -0.05585414 +H 11.00164360 9.32623240 6.89878220 2.22290061 0.30576591 -0.37691889 +H 10.33312800 11.47563360 5.94654800 0.93015017 -0.17232436 -0.25980300 +H 8.69645500 11.60114740 5.49671740 -1.24179104 0.04217562 -1.43357132 +H 8.65574240 9.39244840 8.77238080 0.55485074 -0.04267702 0.25061823 +H 10.31351300 9.27636040 9.20411160 5.35294392 -2.71869330 5.70451853 +H 9.17021900 12.75358020 7.65598900 1.09948902 5.69649786 0.18647306 +H 7.96814620 11.52599860 7.79632380 -0.65026851 0.39258991 0.00861364 +O 9.78236900 11.12670180 8.51638800 2.50111296 -1.06366409 2.97192464 +O 9.23710700 9.74390300 6.18548120 -3.61274817 1.65519666 -3.21822997 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=5.0 energy=-201.77409016 stress="-0.0015467317446952974 -0.0004846594937905613 0.00048105722552308514 -0.0004846594937905613 -0.0017341668789378956 8.142589793555924e-05 0.00048105722552308514 8.142589793555924e-05 -0.0018238844469849352" free_energy=-201.77409016 pbc="T T T" +C 9.76646580 10.61741560 11.81551460 -7.99681978 -1.61135438 -0.11481242 +C 9.18254780 9.25597940 11.80742900 6.70221580 0.28341578 0.14713201 +C 11.99444360 9.81455000 11.82889940 0.99386407 1.50420913 0.00668050 +C 11.03160140 10.85167120 11.84607380 4.41582341 -0.67321829 0.04825627 +C 10.15491920 8.19045580 11.81481820 1.65958488 8.02747045 0.13191556 +C 11.55420400 8.54453400 11.82381460 -2.30483087 -2.17455950 -0.03513841 +C 8.68202640 11.74447060 11.74075460 2.28310231 -0.40277401 1.74337925 +C 7.83363580 8.97313940 11.72626260 -3.02171916 -0.90263381 0.50910640 +C 13.48062960 10.13557320 11.80919820 -2.09925420 -0.34301257 -1.19500859 +C 8.96934840 11.45033040 7.02727420 3.00156693 -3.24277397 -0.15678678 +C 10.29566180 11.37215620 7.82015200 -4.97756143 -1.65570512 1.92380735 +C 8.67322780 9.12586700 7.25434000 3.93484899 -1.99550640 -0.88669841 +C 9.98382020 8.99806420 8.11032140 -0.59677970 2.78820793 -5.10333299 +H 11.37267100 11.83882600 11.83519660 0.67012485 1.81286836 -0.00834116 +H 9.84839480 7.27359640 11.80829720 -1.70854605 -5.73300206 -0.04470592 +H 12.22751040 7.71344960 11.81352000 0.76899391 -0.54162183 -0.02316622 +H 9.20271700 12.70348100 11.79668940 -0.03405719 0.33614998 -0.04486604 +H 8.13452660 11.70557380 10.85125420 -0.96769127 -0.17825998 -1.76206637 +H 7.96927320 11.71144980 12.57461340 0.00124593 -0.14956433 0.13137939 +H 7.21117020 9.39027520 12.48126260 -0.57472503 0.82859429 1.27888037 +H 7.34784640 9.29687680 10.85978600 -0.72635604 0.92590539 -2.08182335 +H 7.58066720 7.93944500 11.76619700 0.11282051 -1.40707568 0.07653140 +H 13.67248820 11.00195760 11.22203220 0.19579599 1.00565459 -0.79673227 +H 13.82781040 10.34235020 12.75617680 0.91535199 0.48189924 2.59219769 +H 14.04194100 9.32996520 11.41309360 0.72439272 -1.09609360 -0.52600411 +H 9.02730780 12.18865140 6.31715080 0.09682617 1.80691138 -2.27061190 +H 8.17014040 11.63379420 7.63376820 -2.46288104 0.51452801 2.15294314 +H 7.87445760 9.22009060 7.86003740 -3.22771845 0.30495920 2.51391492 +H 8.59951960 8.24952940 6.62855680 -0.35447563 -0.84824499 -0.21897509 +H 11.07992640 11.29545360 7.21006280 3.52673586 -0.50190312 -2.73985077 +H 10.36355000 12.23431680 8.42773720 0.31939826 1.05812518 1.12739106 +H 9.92489740 8.28695760 8.80347260 -0.19009654 -3.10434620 3.16485924 +H 10.83267460 8.84312440 7.40981380 -0.07637774 -0.60546488 -0.09444047 +O 10.18728920 10.21221740 8.70714700 0.82639358 2.68814327 1.74335763 +O 8.76774520 10.15279020 6.35677240 0.17080395 2.80007255 -1.18837094 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1,4-dioxane perturbation=5.0 energy=-200.59207395 stress="-0.000590502081803939 0.0002669139559572832 0.0006551679174271472 0.0002669139559572832 -0.004600432994908922 -0.0008031332147123041 0.0006551679174271472 -0.0008031332147123041 -0.002590560463881661" free_energy=-200.59207395 pbc="T T T" +C 9.73929380 10.60677080 11.64312980 -3.73899208 -1.64579862 -0.12573690 +C 9.23984460 9.21575960 11.65984780 -1.50917385 1.74880502 -0.48885892 +C 11.94589400 9.73193840 11.64979720 5.37938233 11.40097905 -0.05259853 +C 11.04557220 10.83312940 11.63095480 0.82220515 -1.50522545 0.18759530 +C 10.14079860 8.19530640 11.67441200 2.24155767 4.48489368 -0.01016473 +C 11.55283920 8.57810820 11.66358860 -5.54750271 -10.22903833 0.22452457 +C 8.71226840 11.71458560 11.57663920 1.16205856 -0.34938216 -1.17326175 +C 7.68825420 8.97063300 11.55685080 5.18093197 -0.58359051 2.60534365 +C 13.47208240 10.14673780 11.66483180 -2.91509212 -2.71958904 -3.57307265 +C 8.21696380 10.71593780 7.59463500 0.47164840 1.61363499 0.23717971 +C 9.37850760 11.67094580 7.64111360 0.97836980 -5.49579012 0.09058438 +C 9.60494100 8.86421880 7.96563420 0.51398857 3.20589049 -2.54258398 +C 10.80199200 9.89025720 7.98242360 0.86075098 -8.14453903 -0.56761482 +H 11.34701580 11.82319800 11.58507180 1.09350765 1.96190027 -0.09055538 +H 9.82911240 7.24565060 11.67576620 -0.95060333 -3.85872018 -0.02399104 +H 12.18368600 7.74800800 11.66329340 1.51627154 -1.41675633 0.01658636 +H 9.19148280 12.67137940 11.50051880 0.53282345 0.82609568 -0.11217021 +H 8.02941740 11.65334120 10.73086600 -0.09821856 -0.29596227 -0.48202001 +H 8.09133900 11.77406980 12.41319880 -1.16298846 -0.14123719 1.85824954 +H 7.23347220 9.38064680 12.37968040 -1.38179499 1.45005144 2.16955395 +H 7.27678520 9.29201520 10.72239840 -1.92965321 1.70439612 -4.26779889 +H 7.57401160 7.95518600 11.67138760 -0.55054779 -2.77349097 -0.03421426 +H 13.65575680 10.99357240 11.06887900 0.07543991 1.42267659 -0.96343948 +H 13.80320680 10.31547740 12.58232800 1.45348785 0.75730997 4.44066516 +H 14.03907500 9.32674980 11.22359400 0.31741813 -0.26927791 -0.02416200 +H 7.44623720 11.05557700 6.96249740 -1.27849231 0.99590721 -1.05480471 +H 7.80657660 10.60181620 8.54826380 -0.97166754 0.14280236 2.39762816 +H 9.25964280 8.69805320 8.92204940 -1.06508324 -0.34886688 2.49877971 +H 9.87820300 7.97368100 7.49242400 0.35470955 -1.63625780 -0.95107869 +H 9.71045940 11.81626600 6.68167580 1.11253767 0.51629588 -2.88891233 +H 9.13766420 12.52544040 8.04995100 -1.00956970 4.64272665 2.63894407 +H 11.56354200 9.44443500 8.65581160 0.05601231 0.10249073 0.14747883 +H 11.25051600 9.87400880 7.02853300 0.77509285 -0.05298253 -2.16921886 +O 10.46603020 11.02225240 8.38938820 -2.57975762 8.38293777 2.84591326 +O 8.54163940 9.50191140 7.12933180 1.79094316 -3.89328858 -0.76276851 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=5.0 energy=-204.04335057 stress="-0.0007388538034020974 0.00048011895818071844 0.0005186745513644184 0.00048011895818071844 -0.0015202389539199549 -4.3215741074431244e-05 0.0005186745513644184 -4.3215741074431244e-05 -0.002289660629405684" free_energy=-204.04335057 pbc="T T T" +C 9.36226100 10.83009560 11.37505180 -0.78312626 -2.07156401 0.37198929 +C 8.85323100 9.47200280 11.39967980 3.22561310 0.36006568 0.27227892 +C 11.63956100 10.06453580 11.72467040 2.64229700 -4.72655192 1.11416582 +C 10.73624120 11.04203620 11.55084640 -1.31881403 1.05578047 -0.28658015 +C 9.81581760 8.40734880 11.58155380 1.99650964 4.53129911 -0.00075264 +C 11.22249060 8.65304320 11.75129320 -5.19535053 5.79624235 -1.04654078 +C 8.40113660 11.96189020 11.23262100 3.43772088 -1.34413840 -1.38029230 +C 7.43623880 9.15663960 11.22964420 0.19419677 1.37016720 1.27319695 +C 13.16649560 10.27675960 11.99447300 -3.39833730 0.23640612 -3.59341000 +C 9.77787960 10.37328240 7.50227940 2.22244679 -4.52052475 -2.12993138 +C 8.85285740 9.18773800 7.08297760 1.69161442 0.84797245 0.87153827 +C 11.16986240 9.89764620 8.02704140 -2.39930277 0.66287515 0.61326515 +C 7.61574580 9.61947180 6.45281940 -1.39291960 0.42083802 -1.89936492 +H 11.10115580 12.05048260 11.55957240 0.14415126 0.88860226 0.02689635 +H 9.48200200 7.45791980 11.59379420 -1.25762269 -3.47467642 0.03393300 +H 11.85024960 7.90226060 11.86822720 3.14861280 -3.46702052 0.59527315 +H 8.92796360 12.85667100 11.18011340 1.03928956 2.01902431 0.13449851 +H 7.91888100 11.87850820 10.32853800 -1.55577928 -0.26808693 -2.48121952 +H 7.71901060 11.99303500 11.95325420 -3.08468497 0.13027740 3.38840128 +H 6.84229900 9.67542640 11.98302820 -0.33303130 0.08363873 0.36024180 +H 7.08523540 9.51690120 10.31459800 -0.78744235 0.64348887 -1.95578052 +H 7.24425620 8.13702420 11.29201560 -0.40715241 -2.13085754 0.14864525 +H 13.37785820 11.25400080 11.69758760 0.65464119 2.12922839 -0.25961731 +H 13.44694100 10.11791520 12.94079860 0.96550700 -0.71931272 3.91400153 +H 13.72565980 9.67894060 11.31865040 0.67255136 -1.01907608 -0.66606687 +H 9.96344060 10.93816660 6.64842320 0.31724557 1.46451144 -1.79478769 +H 9.33338320 10.93311640 8.18479420 -2.19550707 2.70884486 3.39074638 +H 8.63940160 8.62807820 7.96319180 -0.28693760 -0.76908617 1.17218210 +H 9.37521260 8.50613540 6.43804480 0.66380446 -0.51093628 -0.61126803 +H 10.98654220 9.17909300 8.80606000 -0.10693776 -0.66229688 0.93522287 +H 11.66207780 9.36389820 7.27428100 1.16651839 -0.68238945 -1.55951058 +H 7.04962120 10.30965420 7.03361740 -0.59840329 0.82261647 0.95379802 +H 7.77218660 10.15288900 5.49734920 0.21317465 -0.05304136 -0.01433485 +H 6.91720180 8.81591000 6.20517280 -0.04382249 -0.41946737 0.01950803 +H 11.66609300 11.21363680 9.29415380 -1.52934624 1.26853234 4.11622972 +O 11.96441420 10.94987300 8.48569840 2.27862313 -0.60138483 -4.02655487 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=5.0 energy=-203.18690372 stress="-0.000693729446286026 0.0004913139661262495 0.0002783456481703768 0.0004913139661262495 -0.0030053075968589243 -0.00013907740701442646 0.0002783456481703768 -0.00013907740701442646 -0.0019271178782138926" free_energy=-203.18690372 pbc="T T T" +C 9.32840920 10.81354500 11.63120460 1.94243994 1.17144782 0.10017297 +C 8.83504760 9.49315180 11.63393480 -1.06754215 1.98528198 0.08966329 +C 11.61993720 9.94643640 11.86264460 3.67425450 0.11369966 0.76962918 +C 10.76532760 10.99559000 11.75594120 -4.15089066 0.37961950 -0.40602628 +C 9.72912100 8.50303460 11.74653520 4.87658513 -2.39586869 0.45297461 +C 11.21956980 8.63456300 11.87164080 -7.89863608 5.32981996 -0.88594301 +C 8.43583460 12.05203660 11.48796000 -1.19708425 -4.77806753 0.26818842 +C 7.36361000 9.22079960 11.52450000 2.21755544 -0.37937774 -0.35480974 +C 13.13913760 10.28488200 12.05867180 -3.45578123 -2.07653204 -5.21721246 +C 10.10461520 10.36077560 6.94150340 -0.43322249 -6.51823749 1.49723748 +C 8.75920860 9.53887260 6.72285120 4.54297981 0.42584267 -5.23823028 +C 10.71021300 9.88532560 8.29437520 -0.32687388 2.55194659 -2.09123415 +C 8.21779720 9.85971460 5.29052660 -0.76615400 0.56679461 3.32606071 +H 11.05086220 12.02344200 11.75360000 0.75999314 0.73703545 0.04863649 +H 9.44766380 7.47396100 11.74487820 -0.78095632 -0.87600998 -0.01780508 +H 11.82282780 7.88856720 11.93094280 3.71820784 -4.96926903 0.41694951 +H 8.90891500 12.93449260 11.50144680 1.99186334 3.37159770 0.11279837 +H 7.86157020 11.92978580 10.59192040 -0.39507318 0.15930317 -1.14456781 +H 7.66195560 11.99106680 12.23853640 -0.39304022 0.28692072 0.79776328 +H 6.81412780 9.68230280 12.26775240 -1.32702499 1.11749111 1.82051786 +H 7.02450240 9.54828140 10.59570280 -0.87468240 0.88533305 -1.93872109 +H 7.19559140 8.18496800 11.53598380 -0.37101528 -1.77715487 0.23954433 +H 13.33380100 11.23561520 11.74867260 0.53211291 3.05278198 -0.82443773 +H 13.42618400 10.16126820 12.97285800 1.77070454 -0.87878356 5.83129899 +H 13.70202080 9.63909820 11.39336740 0.44919833 -0.43681348 -0.14037329 +H 10.81541080 10.09247360 6.17985620 0.43633752 -0.02631344 -0.74640829 +H 9.93916060 11.33212660 6.94362520 -0.82263089 4.88703328 0.10085152 +H 8.11404200 9.74197360 7.43438580 -3.51692280 1.10550320 3.64378642 +H 8.99422480 8.48797360 6.71372220 0.19747304 -0.81070563 0.35680673 +H 9.99889620 10.01578780 9.05725760 -1.29062434 0.26607912 1.42529209 +H 10.98724320 8.89250940 8.26973280 0.47649703 -2.78679140 -0.30679949 +H 8.02474920 10.90631160 5.22403140 -0.21931463 1.22106045 -0.17718359 +H 8.84671880 9.60127460 4.52785080 2.08368942 -0.86990080 -2.01370366 +H 7.29817060 9.36949440 5.14616840 -1.56650984 -0.84078044 -0.35889262 +H 12.03124580 10.65500420 9.39972980 1.17780586 -0.02694820 5.22399528 +O 11.84894920 10.66813200 8.52664740 0.00628183 0.83296230 -4.65981895 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=5.0 energy=-202.79819769 stress="-0.0012560179782146526 -0.000742651792912743 0.0004335917781980407 -0.000742651792912743 -0.0028778401894902998 0.0002985690115495162 0.0004335917781980407 0.0002985690115495162 -0.002197668486912426" free_energy=-202.79819769 pbc="T T T" +C 9.30256860 10.73424800 11.41852000 2.67015570 6.00455073 -0.38800026 +C 8.82249860 9.48871700 11.55293600 -1.03133199 -1.46104924 0.08920499 +C 11.70555140 10.01470720 11.65296640 -2.52844615 3.27526113 -0.74884919 +C 10.74221800 11.12031360 11.43859880 -4.30825734 -12.37503559 1.54782910 +C 9.73577580 8.50881440 11.75668620 3.67709119 -0.63582479 0.22183165 +C 11.17591860 8.76567720 11.80466540 -2.20562842 -1.67372770 0.17716312 +C 8.33599420 11.94832160 11.22970900 5.26097638 -1.70994593 -2.54044455 +C 7.36211140 9.15601400 11.47849840 3.01845664 2.64656115 0.09374623 +C 13.13945360 10.33664380 11.66363000 -1.85941324 -3.61992068 2.07218929 +C 9.89195660 10.09895460 7.85488140 2.21270866 -0.92501461 -5.29964177 +C 9.35500440 10.76296260 6.56128600 0.06920521 1.45749997 1.44307616 +C 10.49977380 8.70258060 7.49039260 -0.28198314 2.17158394 1.68311979 +C 8.67271140 12.13077240 6.81651480 2.36322383 -2.75918146 0.08606898 +H 11.05893640 11.98444800 11.34333040 2.69818389 8.54269116 -0.98945545 +H 9.42376860 7.49418360 11.87326500 -0.23859489 -0.87491783 0.12081257 +H 11.82076400 7.89601300 11.96981460 0.04448197 0.06062118 -0.02951371 +H 8.89782060 12.85542480 11.13106400 0.54026182 0.78770045 0.24200644 +H 7.87360740 11.85086020 10.30872540 -1.43331292 -0.34747888 -2.16638767 +H 7.67431820 12.02238060 11.93530680 -4.00957625 0.42900298 4.31150167 +H 6.86271400 9.67512840 12.20556660 -1.57844784 1.35401171 2.28426097 +H 6.98045520 9.50117300 10.59729380 -1.22979516 0.91848750 -2.85384006 +H 7.19227540 8.18668580 11.56406940 -0.76232821 -4.66900833 0.45650289 +H 13.34020380 11.24237400 11.35384560 1.11025739 4.91661692 -1.67001662 +H 13.50642360 10.18095460 12.64624280 0.64602756 0.08176527 1.44117714 +H 13.62633600 9.62485620 11.10009320 1.48794613 -1.64771084 -1.69931606 +H 10.68340220 10.70155980 8.17645640 1.47660289 1.06269883 1.01437798 +H 9.18951840 10.01906740 8.55946380 -3.01290684 -0.36871367 2.98038607 +H 8.65803380 10.13760880 6.10351680 -1.57242813 -1.43550449 -0.89202496 +H 10.11581160 10.90374080 5.81167780 0.90833849 0.00829034 -0.28983091 +H 9.73310380 8.04373220 7.19861520 -1.46120210 -1.25324697 -0.53909219 +H 11.20416740 8.77943860 6.70565860 0.78536145 0.33305835 -1.37540184 +H 7.91299420 12.01061680 7.47794680 -2.77495325 -0.45638302 2.14122822 +H 9.34049040 12.76863800 7.28568960 1.69639709 1.62313066 0.93252514 +H 8.32009800 12.56744680 5.97227100 -1.13115825 1.39926174 -2.90962644 +H 10.80316460 8.32652960 9.39507100 -0.42712822 0.11365458 0.62390772 +O 11.25224540 8.20583760 8.55438460 1.18121605 -0.97378459 0.42852556 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=5.0 energy=-202.12888525 stress="-0.0008686946007894213 -3.543890184319934e-05 0.00030635239812382115 -3.543890184319934e-05 -0.0025545299356299284 0.0006991483869242091 0.00030635239812382115 0.0006991483869242091 -0.003023240825709595" free_energy=-202.12888525 pbc="T T T" +C 9.29352660 10.87346400 11.35558680 5.66163755 -6.51257749 0.63905451 +C 8.92884620 9.41394000 11.43417740 -3.94155659 4.50262218 -0.73061267 +C 11.65399440 9.97341800 11.47785460 0.76970263 -1.27608901 -0.16925222 +C 10.73675460 11.02566700 11.38279160 -2.96800696 -2.26593918 0.12826307 +C 9.77424940 8.37925940 11.53078160 4.75644682 3.55923652 -0.01822832 +C 11.20887260 8.63663400 11.55839600 -4.28819975 3.58176456 -0.31824940 +C 8.41980480 11.93579760 11.26317220 -2.51896877 2.54972738 0.71623604 +C 7.36987340 9.21007880 11.33783640 4.98640362 -1.88338563 4.21907213 +C 13.17894280 10.22174940 11.46680660 -4.13925767 3.42801831 4.31480182 +C 9.79280880 9.69980260 7.71786280 1.10495843 1.85814785 -2.78639469 +C 11.32243180 9.72600140 7.61282240 -1.30077275 -3.19173206 2.81813585 +C 9.17038200 11.11153880 7.58995920 -2.14649174 -4.09523161 2.71252993 +C 11.99793860 8.32316720 7.82096280 -7.31282516 2.06724912 -0.02542698 +H 11.06653560 11.98570240 11.32263160 1.30788149 2.97787206 -0.19184540 +H 9.44733480 7.44598700 11.57742080 -1.54776145 -4.25753085 0.18413942 +H 11.84242380 7.86759520 11.62718760 2.64017501 -3.01237234 0.26087399 +H 8.91226240 12.88945880 11.25995920 0.58256080 0.78854074 0.04463477 +H 7.82196600 11.93707160 10.38084940 -0.82214428 -0.14119679 -1.16310403 +H 7.69092120 11.98576880 12.09147580 -0.06035998 -0.11039724 0.08451529 +H 6.89122820 9.61983820 12.17586240 -0.79228816 0.95825949 1.51849810 +H 6.95897980 9.56157980 10.53950760 -2.44113732 2.35998071 -5.30651557 +H 7.21313640 8.18145180 11.40796020 -0.58640425 -2.11353837 -0.08349882 +H 13.35765440 11.21018880 11.12234720 0.37754703 1.14411983 -0.66968338 +H 13.52545040 10.24100260 12.52771560 0.03708133 -0.22910400 -0.38676311 +H 13.67262580 9.56245200 10.95562260 2.95061742 -4.02908564 -3.09820143 +H 9.37644260 9.08312020 6.93583620 -0.27615120 -0.46925187 -0.65266299 +H 9.50515500 9.28442020 8.60077140 -0.84618872 -1.25248809 3.00486264 +H 11.68223080 10.33869520 8.37866580 0.74163667 1.42114661 1.48012729 +H 11.61693460 10.10715400 6.73987220 1.21812383 1.68590683 -3.86746789 +H 9.54596900 11.68608900 8.36155800 1.04021793 1.66446906 1.90715208 +H 9.38196920 11.53344940 6.71009740 0.57403911 1.74297612 -3.76845023 +H 11.66867960 7.93099060 8.73485700 -0.31141474 -0.58614266 1.87103411 +H 11.56910620 7.68692220 7.11245920 -0.49615399 -1.40729047 -1.62495592 +H 12.94260440 8.33853720 7.75743620 7.41646112 0.21219611 -0.50327788 +H 7.51024420 10.51598120 8.37090640 -2.50541601 -7.06849437 8.39703006 +O 7.71718660 11.03616360 7.74956520 3.13600870 7.39961418 -8.93637018 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=5.0 energy=-203.88983045 stress="-0.000658209498446827 -0.000398443949132927 -0.000644794916233495 -0.000398443949132927 -0.002259444834610334 -9.755837026379359e-05 -0.000644794916233495 -9.755837026379359e-05 -0.0023809755681587835" free_energy=-203.88983045 pbc="T T T" +C 9.31698560 10.76972420 11.77736460 0.78070760 2.93261936 0.41727853 +C 8.86527880 9.50403620 11.48443160 -2.10377815 -0.10639555 0.05409055 +C 11.63059000 9.97703100 11.50020920 1.39227113 3.99573999 0.57356626 +C 10.70167680 11.04254020 11.78601800 -0.53876893 -2.17455056 -0.40683452 +C 9.76043040 8.53934620 11.21429480 2.87689267 -1.99186453 -0.57169399 +C 11.18411920 8.73681780 11.20660240 -4.04698515 1.83184159 0.66732847 +C 8.33817880 11.93565820 12.05454600 3.56735611 -2.05412216 2.79936530 +C 7.37794860 9.18765180 11.46041760 1.73652779 1.61445550 -1.04676655 +C 13.14359460 10.39890080 11.52043940 -2.63766032 -4.90263049 2.11613076 +C 9.64670120 9.88675220 7.46809840 1.01695691 -1.36886651 0.73576186 +C 9.95529000 11.21953660 8.08685420 -4.35084068 0.74611476 -3.79888696 +C 10.89569760 9.00257580 7.23748680 -0.94982892 0.90831487 0.05299648 +C 8.65830700 12.10463140 8.25302160 1.12886130 -6.44595034 -1.00001320 +H 11.06362120 12.03212560 12.00038600 0.18582044 0.50974420 0.10151752 +H 9.44341280 7.53324260 10.97388200 -0.35776737 -0.34816120 -0.08261235 +H 11.82858120 7.99492880 11.00697160 2.25125562 -2.94738306 -0.84198184 +H 8.87198540 12.84515700 12.20130800 0.63538019 0.99160612 -0.00218002 +H 7.67237640 12.03852280 11.33136260 -3.24346067 0.50979069 -3.50247609 +H 7.82813000 11.74210000 12.98171380 -0.59370009 -0.17546572 0.71649049 +H 6.93833020 9.47223480 12.35822680 -0.99692322 0.49702488 2.03985864 +H 6.87817540 9.77597880 10.69943580 -0.26986751 0.24441710 -0.54807044 +H 7.19992640 8.18067560 11.28460240 -0.35290126 -2.16618940 -0.39955317 +H 13.34847680 11.29807400 11.15775160 0.70129771 4.13403131 -1.69616770 +H 13.49946220 10.29598300 12.54495660 0.14381520 0.28146748 0.44821510 +H 13.66061440 9.62890940 10.99927200 0.88313759 -0.65744487 -0.86632678 +H 8.99977800 9.31737900 8.10966380 -0.64081956 -0.51327899 0.73880494 +H 9.12818660 9.92868300 6.54440420 -0.73837790 0.56103210 -1.37253596 +H 10.53612840 11.72398040 7.38701060 1.67895851 1.26988686 -1.29952285 +H 10.44073060 11.13538660 8.93740900 2.43028076 -0.48109793 4.44679606 +H 11.57059880 9.53295960 6.58951560 0.73412258 0.49353261 -0.75091457 +H 11.39313580 8.88184120 8.16581040 0.70113147 -0.21088328 1.27443876 +H 8.15785160 12.22052840 7.35914800 -1.04854052 0.29751388 -2.42163140 +H 8.00380900 11.55240960 8.87793220 -0.98933258 -0.51204430 1.04285925 +H 8.85724780 12.96110080 8.63274800 1.40524613 5.96680229 2.76103467 +H 10.21342880 7.76118220 5.98089780 -2.54905475 0.22974790 -4.67626817 +O 10.64221580 7.70656840 6.76136020 2.15858791 -0.95935460 4.29790293 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=5.0 energy=-202.56279976 stress="-0.0014840173169002966 -0.00029285347439767114 -0.0005970565277143758 -0.00029285347439767114 -0.001402539083910717 -0.0005383499227253236 -0.0005970565277143758 -0.0005383499227253236 -0.0029194463639498395" free_energy=-202.56279976 pbc="T T T" +C 9.33064200 10.77060420 11.43115760 3.07951233 7.39619507 -1.63218884 +C 8.89615800 9.59937480 11.69102180 -2.79760669 -7.15290958 1.36116234 +C 11.64554260 10.08171840 11.64919500 0.09401669 -0.45013850 0.47495702 +C 10.75392080 11.11557320 11.38823100 -2.57043133 -7.11745009 1.57656575 +C 9.80116700 8.49923620 11.96283460 -1.47361782 3.57820498 -0.80306710 +C 11.09609620 8.75416460 11.93709160 3.61153310 2.18520791 -0.37161537 +C 8.40576460 11.94437560 11.13125780 -0.00619402 -0.34636642 0.31081116 +C 7.39106580 9.24667040 11.68808100 2.70918309 -0.51750304 4.09832010 +C 13.17216380 10.33577620 11.69880340 -3.58463352 0.86497577 -3.89037964 +C 10.28901800 9.84349100 7.54286380 -4.26140821 1.51252329 0.92175176 +C 9.15603440 8.85758380 7.96095440 5.61772422 -0.29943784 3.54208843 +C 9.61379220 11.15212200 6.99022300 7.24664328 0.02992609 4.93754752 +C 9.83598580 7.52629720 8.51066080 -6.07752472 -0.84450252 -7.59768551 +H 11.07416380 12.00732920 11.18290120 1.65117748 5.36980538 -1.21591035 +H 9.47247400 7.56200280 12.16058020 -1.34754558 -2.92628526 0.59999160 +H 11.83963520 8.00423200 12.12305520 0.38918745 -0.73295782 0.18169629 +H 8.92255820 12.89512820 10.98150860 0.27467565 0.02823868 0.01911694 +H 7.81728940 11.76065020 10.24029160 -0.34230356 -0.12380815 -0.55991845 +H 7.68209100 12.09118940 11.93655480 -0.20076872 0.05327169 0.26310038 +H 6.88772020 9.79177020 12.49634260 -0.14951527 0.11088033 0.11390672 +H 6.95633160 9.49881420 10.83728940 -2.12506307 1.25936562 -4.19928035 +H 7.21672620 8.18991980 11.87322540 0.10902673 -0.37752383 0.03377656 +H 13.36346080 11.29741860 11.21410600 0.12658060 0.27546950 0.08324225 +H 13.54797500 10.33588600 12.61465840 1.65102248 -0.02201296 4.40523072 +H 13.66640140 9.62247100 11.10744500 0.91304020 -1.36476752 -0.89690306 +H 10.90142580 10.07575440 8.37641900 0.70549042 0.40305019 1.09031921 +H 10.86473880 9.43211880 6.81766760 1.99987649 -1.49973070 -2.59073864 +H 8.51118640 8.70741480 7.22825300 -3.04418695 -1.02972606 -3.59984526 +H 8.66269460 9.26975340 8.79616600 -0.99122037 0.84665778 1.17288443 +H 9.03732280 10.97278620 6.25937720 -4.48818921 -1.32209822 -5.88894684 +H 9.13691140 11.61548180 7.77515700 -1.68788264 1.00299196 1.95388105 +H 10.30748100 7.03580320 7.62329580 0.12605590 0.12597097 0.55392386 +H 10.44653680 7.65203940 9.21826280 4.92253489 1.23743653 5.74622806 +H 9.01587720 6.84815380 8.78287380 0.08742420 -0.17171431 0.35546836 +H 11.16694320 11.77867340 6.05639080 3.67530511 -2.31718561 -4.40138940 +O 10.65083500 12.12676500 6.68264600 -3.84191863 2.33594668 3.85189830 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=5.0 energy=-203.40142873 stress="-0.00035964886924406687 -0.0007704094317539552 0.0002202553859659965 -0.0007704094317539552 -0.0019160961158371688 -0.00029838993016967634 0.0002202553859659965 -0.00029838993016967634 -0.0021672556601569906" free_energy=-203.40142873 pbc="T T T" +C 9.32197520 10.79196080 11.53288400 0.49706567 4.07705872 -1.11355127 +C 8.86423840 9.56229260 11.67621000 -2.09089183 -6.76792497 0.53113263 +C 11.61255640 10.00295580 11.96488800 1.38555639 5.45598248 -0.25022193 +C 10.67101660 11.04792040 11.67017060 1.34488920 -1.29064479 0.44103482 +C 9.72938860 8.42101140 11.97246220 3.25045839 9.20988812 -0.95469344 +C 11.14587740 8.79990520 12.09720140 -3.71568917 -6.66904630 0.60342976 +C 8.36407020 11.93547000 11.13686900 3.04935739 0.04130850 7.36963085 +C 7.35513120 9.22359960 11.48409860 3.11055848 0.76848905 5.08339644 +C 13.11243160 10.31072540 12.15116440 -2.12792660 1.04604267 -2.44587713 +C 10.03392780 10.25555320 7.40456740 2.02862678 -1.99382797 -3.22544531 +C 9.25830100 10.10504920 6.05564620 -2.26876091 2.06898671 2.57521182 +C 10.63935320 8.88501120 7.84446660 -0.55873563 1.45236048 0.18741111 +C 8.63684880 11.43620720 5.51538800 4.15220224 -0.21120274 3.83282519 +H 11.06174960 12.02738240 11.55207120 0.27634945 1.12692414 -0.17028649 +H 9.40841860 7.51134300 12.06517520 -1.87530381 -5.33534780 0.53989700 +H 11.78341640 7.93351280 12.30543760 0.35536082 0.17084303 0.03144288 +H 8.90729400 12.85489020 11.14428520 0.55492774 0.91926450 -0.27605516 +H 7.90449680 11.80425880 10.31135260 -3.32031508 -1.07026557 -6.03261592 +H 7.62262980 12.05888900 11.97214660 0.16377623 -0.13463645 -0.59032739 +H 6.78469480 9.74426480 12.26346700 -0.21295585 0.25137325 -0.02930874 +H 7.02081100 9.47573400 10.60332260 -1.91684745 1.54116896 -5.02410601 +H 7.18505880 8.21263780 11.65824940 -0.23543476 -2.17107044 0.20892983 +H 13.32684320 11.34358660 11.83303140 -0.01502330 -0.00358472 0.25982082 +H 13.43634600 10.14219480 13.11519920 0.75007739 -0.36317280 2.41638083 +H 13.64912640 9.68952360 11.47122260 0.75562878 -0.78997936 -0.61263165 +H 10.89239780 10.89224320 7.19950560 0.33448995 0.49741672 0.10958323 +H 9.47414940 10.66947200 8.15311220 -1.77529489 1.20601299 2.15357463 +H 8.43147680 9.42277400 6.23257540 -0.39841940 -0.53025475 -0.02817215 +H 9.84339200 9.71027380 5.32482580 2.10860952 -1.42190327 -2.20329051 +H 9.82380260 8.26077900 8.15736340 -0.81810581 -0.77187539 0.46753167 +H 11.08127180 8.39353880 6.99900820 0.60326149 -0.28617091 -0.68599764 +H 8.03998020 11.85457580 6.27339680 -1.37967023 0.58236395 1.13390326 +H 9.46321760 12.17391600 5.44942120 -0.13225042 -0.11216101 -0.48429883 +H 8.13805700 11.35171220 4.66099140 -2.14070251 -0.45770703 -3.86133785 +H 11.24166960 9.25209180 9.62453980 -2.21856284 1.46618258 4.46027396 +O 11.62270780 8.99293960 8.85786320 2.47969459 -1.50089057 -4.41719330 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=5.0 energy=-203.4823218 stress="-0.0007004344873286519 0.0006522372043340703 0.00017642132354850053 0.0006522372043340703 -0.002153994500479482 0.0002629637859711303 0.00017642132354850053 0.0002629637859711303 -0.0025788401018714954" free_energy=-203.4823218 pbc="T T T" +C 9.31718140 10.70646500 11.49539680 0.77290299 1.97335436 -0.28707146 +C 8.85821620 9.42568860 11.42745460 1.39769282 -1.95305525 0.12957223 +C 11.58865740 9.96607360 11.78813520 4.08612320 -5.20560754 0.36462241 +C 10.72337920 10.93343440 11.68524140 -3.78799143 3.14251130 -0.44073682 +C 9.76497400 8.32429640 11.53331320 2.71339222 3.38714357 0.39446568 +C 11.16316800 8.58268720 11.71147560 -3.89446193 3.01277099 -0.41820198 +C 8.34245320 11.89564580 11.30545280 5.49355496 -0.72688770 5.52225276 +C 7.46325660 9.13197620 11.24229780 -2.11047814 -1.15928034 -1.14186266 +C 13.11558720 10.17077580 11.98578580 -4.63693294 2.42532825 3.02159139 +C 10.16446860 9.78639980 7.52151660 -2.86634368 1.84223099 3.07150362 +C 10.69385680 11.14000500 7.90021400 2.01934616 -1.22115138 1.45661810 +C 8.64777120 9.83368620 7.26530840 0.67975217 -1.86241082 1.29411439 +C 12.23552600 11.12670700 8.17118140 -4.23913577 -0.55539955 2.43526502 +H 11.04781260 11.97011700 11.73201360 0.12013342 0.27493635 -0.01710011 +H 9.42972740 7.35237700 11.47784900 -0.91880658 -2.28084474 -0.14197277 +H 11.81503940 7.79980480 11.78186920 1.95059244 -2.04234720 0.20861975 +H 8.89482600 12.82143060 11.44044380 0.24986638 0.40887372 -0.25326752 +H 7.86783180 11.88731560 10.48181880 -3.47788759 -0.14897445 -6.33441152 +H 7.66739140 11.88650300 12.10175480 -1.58659135 -0.09327737 1.51773491 +H 6.82240100 9.54556940 11.98285000 -0.65821831 0.70306188 1.16298855 +H 7.02348960 9.51490680 10.31045600 0.17848859 0.17414871 -0.32353772 +H 7.19439800 8.06009940 11.23764420 0.39922756 0.01144788 0.00726888 +H 13.35260660 11.13804980 11.68429160 0.65514538 2.04306269 -0.75921517 +H 13.34753140 10.14265720 13.04928080 0.09017451 -0.19135523 0.44976557 +H 13.67613900 9.52638380 11.51409020 2.94597952 -3.77028403 -2.72121555 +H 10.62833000 9.41840360 6.72145040 2.05216704 -1.59887469 -3.64308295 +H 10.34391440 9.12205620 8.34748440 0.13639139 -0.71423418 0.72943475 +H 10.18733700 11.55650100 8.75621460 -0.34638104 0.00947302 0.79246187 +H 10.52979420 11.82073720 7.15744300 -0.61337396 2.03935752 -2.54147298 +H 8.12224700 10.24247980 8.14014280 -0.04449289 0.10945962 0.22883163 +H 8.43097600 10.45640800 6.44491900 -0.43466855 0.81661497 -1.42465640 +H 12.40130420 10.50313640 9.02073500 0.33142229 -0.87916559 0.82984920 +H 12.75800940 10.79324560 7.39745380 2.35260759 -1.54961772 -3.65192209 +H 12.55696160 12.05380820 8.45520800 0.97735028 2.88627693 0.63652115 +H 8.30044220 7.96365240 7.59780460 1.82082220 -5.26748634 6.44671054 +O 8.12614720 8.51177300 6.95922460 -1.80736897 5.96020139 -6.60046470 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-butanol perturbation=5.0 energy=-203.95875677 stress="-0.0010067250133725084 0.0005628194471778926 -0.00027888654359273495 0.0005628194471778926 -0.0028598973611985937 2.097496590807824e-06 -0.00027888654359273495 2.097496590807824e-06 -0.002365929349354291" free_energy=-203.95875677 pbc="T T T" +C 9.33803380 10.75170040 11.42983600 1.88752533 -0.33972668 0.34994508 +C 8.88155140 9.42550680 11.34432920 -1.36248743 1.75005089 -0.04018023 +C 11.65412340 9.87571500 11.51060600 2.58920471 0.18662398 0.01875291 +C 10.77707980 10.90945300 11.51787900 -4.15776613 0.49794286 -0.19955343 +C 9.76592080 8.42631880 11.34645960 4.36100150 -2.32110071 0.10217886 +C 11.20941100 8.58430120 11.42324180 -6.04656124 4.18329470 -0.06501175 +C 8.36622940 11.89715540 11.44818960 3.55322938 -0.18760353 -2.48333288 +C 7.44201500 9.12328580 11.23867280 -0.80795724 0.63787936 0.96458686 +C 13.15368160 10.19041540 11.59842340 -3.06893041 0.79783849 1.63563934 +C 10.25349460 10.08401820 7.84567680 -0.57642210 0.61850383 -2.19853246 +C 9.58576240 11.47097580 7.46415040 -2.16480760 -5.10901779 0.89802704 +C 9.42819640 8.79506580 7.57727300 -1.30728796 5.23040759 0.17169136 +C 10.31789940 12.60111280 7.84505680 1.70384010 2.07179234 -0.96856554 +H 11.06044560 11.91674520 11.56586000 0.96969532 1.56387862 0.12915950 +H 9.47459720 7.39878180 11.29744760 -0.71116458 -0.78888923 -0.07071697 +H 11.83956880 7.84968420 11.41432440 3.51341689 -4.68362840 -0.06521073 +H 8.90455980 12.83110400 11.47521540 0.29686177 0.67082604 0.18878237 +H 7.81719220 11.90676280 10.53897520 -0.82616144 -0.02116312 -1.20498395 +H 7.71304240 11.85017680 12.20116080 -2.72270511 -0.24253278 3.31041411 +H 6.85901080 9.51596380 12.09473540 0.15871076 0.02111200 0.00850927 +H 6.97772260 9.56090640 10.37986640 -0.33004235 0.56738044 -0.97998558 +H 7.22234980 8.08429140 11.19166280 -0.02459258 -1.28850704 -0.03047157 +H 13.37060140 11.14390060 11.22392520 0.29217058 1.71177761 -0.81576486 +H 13.46081680 10.20486080 12.62320980 0.32442835 -0.11404691 1.08113296 +H 13.69897640 9.50505800 11.10456040 2.10664846 -2.63913149 -1.86732275 +H 11.19504920 9.99470280 7.28764380 0.25694491 -0.01322464 -0.02946938 +H 10.48739860 10.11138720 8.85997260 0.56009533 0.03154623 2.20767669 +H 8.56901080 11.40789520 7.90818440 0.09054167 0.33764446 0.22310736 +H 9.37607040 11.39687980 6.44514920 -0.25214480 0.17866210 -2.29477245 +H 8.44362240 8.96374980 7.99547440 -1.07498524 0.19078926 0.53582286 +H 9.27082260 8.70396220 6.56300980 -0.39268221 -0.18583786 -2.83269251 +H 10.49668140 12.64053320 8.85120480 0.49002573 0.04604942 3.13050944 +H 11.29233220 12.64247940 7.38618400 0.78990829 -0.00685846 -0.48951343 +H 9.83687900 13.50932300 7.59794620 -0.75216623 1.40643876 -0.45959891 +H 10.18486700 7.77690560 8.88711600 0.97190628 0.13644245 4.06543861 +O 9.98675640 7.70621100 8.00434720 1.66270929 -4.89561279 -1.92569525 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=5.0 energy=-187.89933828 stress="-0.000329247395793731 0.0004500937041759635 0.00018691148410995462 0.0004500937041759635 -0.0017698405052147918 -0.0005525324165309404 0.00018691148410995462 -0.0005525324165309404 -0.002314184679681977" free_energy=-187.89933828 pbc="T T T" +C 9.12688020 10.82215940 8.69853600 5.00925343 -2.54543644 0.09544489 +C 8.76836640 9.48588640 8.76660600 -3.41649802 -0.61395974 0.65444620 +C 11.52044080 9.94880060 8.63439140 0.60966940 0.64092992 -0.10316471 +C 10.60899340 10.96886000 8.62066160 -4.16611727 0.74632311 0.14827371 +C 9.64907280 8.44862400 8.75717740 2.90629630 -1.47358531 -0.15358238 +C 11.05311060 8.65952580 8.69281660 -2.85990227 1.22921766 0.05655852 +C 8.17921300 11.88329940 8.76485160 1.69430478 1.54793776 -3.13307980 +C 7.26033220 9.11560840 8.94218880 3.51392391 -1.65828724 -1.40145900 +C 12.97074460 10.29509240 8.61526800 0.24558815 -1.23261862 -0.31663363 +C 9.66884320 9.50293960 12.48436280 0.64260574 0.38697913 3.54582224 +C 10.70059720 10.58803900 12.67375880 0.30505111 -0.53592156 -0.82147711 +C 9.80163260 8.42105380 13.60367340 1.37962359 -1.43099440 -5.89314369 +H 10.88701360 11.98249380 8.55888480 0.90247921 1.43328259 -0.09600281 +H 9.37492920 7.38476060 8.80373440 -0.50599995 0.36062312 0.03958164 +H 11.72880860 7.89221920 8.69402280 1.63795848 -2.31258042 0.01413530 +H 8.69917020 12.82260700 8.64358660 0.19319781 0.76886353 0.23965217 +H 7.54607800 11.83244640 7.90086440 -0.94894681 -0.07289482 -0.70861038 +H 7.61958380 11.89229920 9.59549180 -2.26759527 0.04434770 3.36964684 +H 6.86879780 9.49525020 9.79702040 -1.26754126 1.20446922 2.95080468 +H 6.75412800 9.50656280 8.14000600 -1.64627304 1.20419819 -2.18923221 +H 7.11211340 8.03847480 8.88684520 0.06663742 -0.31738157 0.23084988 +H 13.20163860 11.17037960 8.05920680 0.03050719 1.07711620 -0.79798498 +H 13.35969960 10.47611600 9.59345540 0.27554029 0.12232110 1.20152656 +H 13.58178840 9.48455980 8.19781280 -0.00146319 -0.15240037 -0.07393586 +H 8.69804800 9.93424960 12.52190880 -1.25157042 0.63985245 0.10390877 +H 9.78278860 9.11057620 11.55506960 0.37555578 -1.61424744 -3.03979613 +H 10.61930840 11.01699620 13.62731520 -0.18727527 0.66760404 1.84735629 +H 11.71892960 10.17860580 12.61145600 0.28698934 -0.33319725 -0.06306327 +H 9.65424140 8.76954240 14.50824880 -0.76832796 1.89459574 4.77708416 +H 9.11860740 7.62033940 13.37223000 -0.63763034 -0.53943610 0.10257552 +H 10.80023920 7.95583960 13.50744540 -0.00526398 0.14188772 0.29374081 +H 10.56145000 11.35834100 10.95064160 -0.01339486 -1.72948193 -4.98863794 +O 10.56624860 11.67006300 11.78954540 -0.13138200 2.45187404 4.10839574 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=5.0 energy=-186.28347554 stress="-0.0015722764127853639 -0.00020748086427201475 -3.189934825942006e-05 -0.00020748086427201475 -0.001775156573299562 0.0001907164578693121 -3.189934825942006e-05 0.0001907164578693121 -0.002538248915384498" free_energy=-186.28347554 pbc="T T T" +C 9.20310200 10.77552180 8.67614160 -3.14730290 1.08395693 0.13736256 +C 8.78454400 9.47690860 8.61721820 -2.09083712 -3.57514998 -0.01085074 +C 11.48736000 10.05888360 8.50639560 2.15249474 -3.94958405 0.25329084 +C 10.49671760 11.00039340 8.62055840 4.93338568 1.67791158 -0.19518602 +C 9.70330920 8.40965480 8.48778760 2.10951252 2.17541366 -0.06049338 +C 11.11084080 8.64248440 8.42291760 -6.05977384 7.58119209 0.83317973 +C 8.29095100 11.97558800 8.80315520 -2.55002525 -6.00491759 -0.15328771 +C 7.27799080 9.01908520 8.70677000 3.08831125 5.52962287 1.48383997 +C 13.04321140 10.32385560 8.58271200 -4.46246865 1.01562336 -3.35993765 +C 10.26768420 10.01392120 13.57881120 -0.23578067 1.20063025 1.91902925 +C 10.24315160 9.93849540 12.11493720 -2.56909863 -3.44317674 0.24133159 +C 10.05477560 11.47892220 14.11926960 -1.59876385 -3.72080798 -1.39976467 +H 10.90695240 12.00915320 8.66243160 -0.28091777 0.46141113 0.08713344 +H 9.38517280 7.41782620 8.43870800 -0.87460962 -1.71194161 -0.06922624 +H 11.73415640 7.92724320 8.33456820 4.62726570 -5.04496820 -0.60334418 +H 8.73591240 12.83841660 8.81350180 2.75423072 4.98571705 0.04760684 +H 7.55829160 11.90652900 8.02080940 -0.55911854 0.30943287 -0.91437389 +H 7.68356280 11.82340640 9.67407960 -0.45374483 0.20258634 1.06974331 +H 6.88466220 9.42448600 9.63462840 -0.27501256 -0.10701322 0.63365498 +H 6.75513700 9.54964760 7.98153280 -1.30112232 0.85422241 -1.80687317 +H 7.12772360 8.05102980 8.64765820 -0.52611818 -4.99191928 -0.33873969 +H 13.21773920 11.19890080 7.98511240 0.38824252 1.01216922 -0.20931903 +H 13.37680040 10.44422740 9.51251100 1.35665805 0.55940264 4.10965948 +H 13.55277320 9.57413380 8.08939340 1.16098112 -2.06220290 -0.96178404 +H 9.54763080 9.34632960 14.06598060 -0.33989844 -0.08680386 -0.22075428 +H 11.20991740 9.68695540 13.96663960 1.13237505 -0.42824722 0.16594804 +H 9.23414640 10.19017740 11.77264280 -0.34647072 0.22582606 -0.28964419 +H 10.89699620 10.58237080 11.69979600 2.60155459 2.41839078 -1.68121561 +H 9.09014320 11.79034020 13.83381300 -1.53230177 0.74028457 -0.67651908 +H 10.03670300 11.49402740 15.14349960 0.26537223 -0.06824064 2.92071276 +H 10.74552940 12.11799280 13.76190300 2.61080856 2.38278772 -1.33803036 +H 10.50200020 8.51839760 10.85642820 -0.38156796 -0.52534073 -11.83682438 +O 10.52727280 8.56377260 11.68797540 0.40374091 1.30373249 12.22367551 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=5.0 energy=-187.18394848 stress="-0.001216772280091431 -3.237064461351551e-05 0.00029874755615957123 -3.237064461351551e-05 -0.002164227329861185 -0.00030715104290704177 0.00029874755615957123 -0.00030715104290704177 -0.0021466702767655318" free_energy=-187.18394848 pbc="T T T" +C 9.20650720 10.73808120 8.67313600 0.67369661 -1.86019679 -0.06716600 +C 8.73541220 9.38016820 8.79666760 2.17964802 1.22338261 0.18847101 +C 11.51944400 9.98667520 8.62610160 4.78815578 -1.12527634 -0.21754392 +C 10.63145160 10.93862640 8.59202000 -5.11402393 2.83982782 -0.04118142 +C 9.76997500 8.37680240 8.81961420 -2.52977229 0.52553077 0.08421629 +C 11.10618760 8.70336060 8.73475280 -1.00249599 -2.36518012 0.21624897 +C 8.22511820 11.86299020 8.62475160 2.48641322 -0.76129032 -0.34385200 +C 7.27529640 9.10173280 8.95163120 3.02447824 -2.18192341 -5.02128741 +C 13.03743460 10.31523860 8.55150540 -3.72240777 -4.16720605 1.72946590 +C 10.70677860 9.65049400 12.69986680 -1.15619628 2.33080273 0.14162222 +C 9.47120540 10.61500120 12.63423180 3.43190147 1.14743982 1.74966910 +C 10.52343080 8.55625420 13.68012620 1.59849414 -1.27541892 -5.08332816 +H 10.91230720 11.95206560 8.49356080 0.56006154 1.37251777 -0.13065394 +H 9.38787880 7.34288060 8.90230760 0.53767930 0.15445238 -0.00282951 +H 11.76686860 7.86347200 8.76199360 0.89280856 -0.44856277 -0.02602029 +H 8.73504940 12.78382800 8.51785560 0.63366547 1.32363267 -0.26422652 +H 7.53552860 11.75329220 7.85760700 -1.51804574 -0.26457701 -1.82420691 +H 7.70987020 11.91084900 9.50958740 -1.54804086 0.14064313 2.57778321 +H 6.87682580 9.50653200 9.73407940 -2.46073734 2.57961880 4.98822700 +H 6.76359860 9.45515340 8.06442940 -0.47378174 0.31161314 -0.43682734 +H 7.14450860 8.04533500 8.95253140 -0.37332134 -1.23710568 0.22493365 +H 13.20824060 11.13195020 8.06043560 1.05480894 5.00716720 -3.09080643 +H 13.39821160 10.39265600 9.51226220 0.94292372 0.45915745 2.64576171 +H 13.55136700 9.50178140 8.15076500 1.00487158 -1.54422777 -1.12389454 +H 10.87886780 9.36242920 11.70452880 0.25144404 -1.09746091 -1.67675949 +H 11.57659480 10.25514000 12.93337640 0.49944721 0.46830380 0.42795112 +H 8.64804640 10.12360780 12.27297040 -2.38243909 -1.36057625 -1.09210911 +H 9.29488140 10.94792420 13.67239420 -0.34792418 -0.08312107 0.13230658 +H 9.71695760 7.97749300 13.38068920 -2.04344648 -1.37147540 -0.42102980 +H 11.36155080 7.90157880 13.61793960 1.04638329 -0.77870137 0.19273090 +H 10.41122860 8.86796120 14.58539860 -0.75739028 2.04329868 5.90698220 +H 10.56973940 11.92057540 11.69860360 4.43059907 0.49847082 -0.68760137 +O 9.69239880 11.78701360 11.85198840 -4.60745689 -0.50355942 0.34495429 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=5.0 energy=-186.17565758 stress="-0.0026279764386385935 -0.0007454042485051846 9.608173531026476e-05 -0.0007454042485051846 -0.0019564453751889374 -0.00020564934335109728 9.608173531026476e-05 -0.00020564934335109728 -0.0024498454097027856" free_energy=-186.17565758 pbc="T T T" +C 9.29568580 10.73508240 8.44588080 -10.11896377 -0.89978082 -0.05878976 +C 8.79963900 9.48209140 8.65581300 0.68102661 -5.16679700 1.10270671 +C 11.56793280 9.99745200 8.59109820 -1.87495803 -0.34027409 -0.04304849 +C 10.50731440 10.97918000 8.39793060 12.23605544 1.15731516 -0.04493228 +C 9.81503540 8.42009540 8.86161580 -4.44627317 1.47937483 -0.29635408 +C 11.13076140 8.65305820 8.83351540 -1.63817898 6.66873220 -1.18389426 +C 8.26049000 11.76373240 8.23023360 0.47548877 1.72640339 1.52454086 +C 7.29544200 9.06374880 8.69540400 3.65363379 -0.86780484 0.60033396 +C 13.02080340 10.34560020 8.54841060 -2.22527512 -3.16393107 2.42603896 +C 10.27299560 10.67538740 12.28679160 -2.03183135 -1.81211083 0.27367526 +C 10.08624440 9.35179140 13.07599360 3.66521317 2.36831541 -0.47156861 +C 9.00148820 11.46565780 12.06324760 0.80153549 -3.17118665 3.91177176 +H 10.90028880 11.98758860 8.22497660 -0.22064872 0.14651798 -0.07008746 +H 9.42802180 7.43433140 9.02937260 -0.19341447 -0.75627486 0.13446148 +H 11.76904760 7.95091960 8.96715340 4.43136449 -4.79506345 0.88421925 +H 8.68539840 12.72790020 8.03777060 0.66821469 0.94128266 -0.20973624 +H 7.59007740 11.63115540 7.45784200 -1.43766763 -0.93423740 -2.22151690 +H 7.59288780 11.96377880 9.06780540 -0.04329221 -0.30195461 0.73525943 +H 6.77766460 9.62668760 9.38629880 -1.33729552 1.42961576 1.85108937 +H 6.88211180 9.24111980 7.77831960 -1.34909601 0.58376977 -2.82869814 +H 7.14354440 8.00664340 8.91213080 0.28273821 -0.25232937 0.17133443 +H 13.19953220 11.12244060 7.98244680 0.98919419 4.35684841 -3.13973351 +H 13.37541480 10.54620440 9.52739040 0.51119283 0.38574413 1.40413807 +H 13.57671280 9.52432420 8.20217780 0.97265950 -1.38334089 -0.66747382 +H 10.97684700 11.23334300 12.76700060 2.19423339 1.81638930 1.68712704 +H 10.69777400 10.41691760 11.36956180 0.78627741 -0.51620459 -2.07206567 +H 9.76715460 9.58902200 14.02898540 -0.73182856 0.45173841 2.46399815 +H 9.38221140 8.78494560 12.64023140 -2.74566133 -2.48202135 -1.90906026 +H 8.56767020 11.71318880 13.02454140 -0.23593664 0.41942656 0.56383570 +H 9.14111620 12.27998020 11.53547000 0.77536917 4.32906199 -2.81136257 +H 8.31184880 10.85336860 11.61571980 -2.03989723 -1.59125976 -1.55299680 +H 11.63593660 8.40939280 12.46369760 2.57337509 -1.92409075 -6.76884714 +O 11.33495560 8.63161920 13.24886320 -3.02735349 2.09812638 6.61563558 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=5.0 energy=-187.8290443 stress="-0.0009439813066581978 0.0011386409689894785 -3.0779858699583395e-05 0.0011386409689894785 -0.0023013319456371387 0.0003169660843923856 -3.0779858699583395e-05 0.0003169660843923856 -0.0016887042757177649" free_energy=-187.8290443 pbc="T T T" +C 9.23655360 10.79134940 8.71833760 -0.05815555 -1.70770959 -0.18858757 +C 8.74443080 9.45765620 8.63756040 -0.70598154 0.39119966 0.06628448 +C 11.50810880 9.97729960 8.59872660 3.56580386 -0.16406596 0.40030365 +C 10.62516720 10.97980000 8.68549240 -2.83222028 2.95988709 0.34109799 +C 9.66328600 8.45434060 8.52965520 2.57492525 -0.76712375 -0.23156611 +C 11.07927240 8.68380580 8.50671000 -4.67825323 2.64743440 0.29299487 +C 8.25645320 11.86420660 8.81623160 1.47863378 1.58089277 0.81657887 +C 7.26888080 9.08697040 8.67173500 0.97340392 4.19137160 0.28730093 +C 13.01859820 10.33835780 8.69561400 -3.01301468 -2.26134919 -2.87278645 +C 10.84695940 10.45566400 12.75999340 -1.78491830 -2.18477253 -1.07245372 +C 9.52904220 9.60451820 12.70809980 3.36748409 -1.87091130 0.34450483 +C 10.86726180 11.45326740 13.81254000 2.72030500 -1.20257116 0.85871253 +H 10.89799060 12.04715760 8.76132120 0.44866651 -0.36488863 -0.03668063 +H 9.37253760 7.42494100 8.45955580 -0.48947418 -0.67664332 -0.02413718 +H 11.72300560 7.93953400 8.44471660 2.96056465 -3.67746236 -0.29081451 +H 8.70817220 12.85352140 8.85924900 0.43904134 0.36758763 -0.02804786 +H 7.57363680 11.92412460 8.04436780 -1.54423988 -0.18258645 -2.30032188 +H 7.62906880 11.84390680 9.66479260 -0.78958837 -0.45023585 1.62410893 +H 6.81744160 9.44975660 9.60154060 -0.13506743 -0.01596506 0.23791384 +H 6.73428560 9.61188160 7.87047040 -0.13774659 0.00200529 -0.18643172 +H 7.11445360 8.09489200 8.58854760 -0.45225051 -3.61165280 -0.30139008 +H 13.20392740 11.17805440 8.12267240 0.38964103 2.27336578 -1.14157864 +H 13.34298380 10.46116160 9.63603200 1.18698998 0.42439648 3.76597041 +H 13.55409100 9.56253860 8.19529940 0.80879387 -0.95960405 -0.19592383 +H 11.64517080 9.76047480 12.78829920 1.19605665 -1.03557656 0.51579160 +H 10.95035000 10.84662380 11.79195040 0.11723721 1.21094658 -1.79180938 +H 9.41180660 9.15869720 13.68935480 -0.25976408 -0.32724084 0.47249451 +H 8.73528240 10.21409720 12.52595080 -2.73117983 1.99043273 -0.72525976 +H 10.85684360 10.97337300 14.76923260 -0.05393908 -0.37743510 1.07903249 +H 11.77350380 12.03706020 13.77162700 0.58965498 0.50326297 0.01562214 +H 10.08296020 12.07351020 13.76278060 -3.21648742 2.65751103 -0.17011356 +H 9.66267880 8.78423140 10.95369720 0.60523101 2.01140678 -5.44816419 +O 9.56827820 8.48529880 11.78464400 -0.54015221 -1.37390630 5.88735502 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=5.0 energy=-186.70222723 stress="-0.0013064716728638961 -0.00029195746207208667 -0.00031551661872808174 -0.00029195746207208667 -0.0023475402843676297 -0.0005322442538040561 -0.00031551661872808174 -0.0005322442538040561 -0.0016339738490833934" free_energy=-186.70222723 pbc="T T T" +C 9.13337440 10.81911360 8.66059440 4.33241272 0.63507875 -0.30009449 +C 8.75472620 9.52811940 8.78638820 -2.84743704 -3.09468970 0.26016233 +C 11.49583820 9.98391640 8.59419200 0.99530791 1.18443910 -0.29364778 +C 10.56487360 11.07530360 8.55722700 -2.56654220 -6.16690161 0.65358351 +C 9.63353560 8.47745220 8.80854900 3.60788795 -1.93297614 0.16225592 +C 11.07531840 8.66630920 8.72543920 -4.16997485 2.47379905 -0.03713131 +C 8.19127080 11.89360660 8.61168460 0.99773512 1.76566307 -1.49676244 +C 7.26106720 9.09595760 8.86514640 2.09537752 3.44373819 0.28400767 +C 13.02669440 10.25616220 8.49473060 -5.23956880 4.40582092 4.20859324 +C 9.97816400 9.42767660 13.17694140 6.91312755 1.89222056 -0.28668058 +C 10.40242920 10.61851120 12.24961080 -3.09562254 -1.72281228 1.74121889 +C 11.07999620 8.31008620 13.14967580 -2.12617195 1.66622034 0.66787260 +H 10.85855500 12.00950580 8.46602780 1.65776711 4.61411205 -0.46937575 +H 9.35953260 7.39592060 8.91588820 -0.41610128 0.96104476 -0.09200711 +H 11.75484020 7.89398120 8.74790440 1.44421672 -1.95490504 0.06998699 +H 8.68580060 12.86497900 8.54671300 0.10458712 0.23837612 -0.03628442 +H 7.53476560 11.81909780 7.77852940 -0.82538283 -0.11009585 -1.17156070 +H 7.58573160 11.92149780 9.43229160 -1.91232999 0.08845952 2.66004304 +H 6.78290580 9.58847040 9.68834700 -0.50089673 0.43015317 0.86344370 +H 6.75169260 9.42551000 8.00654140 -0.89656911 0.56968638 -1.53789024 +H 7.11554380 8.09992180 8.95473500 -0.15046484 -3.47995090 0.35559191 +H 13.15383620 11.15440440 7.98011800 0.46221341 1.61554547 -1.37739889 +H 13.36937360 10.51700780 9.51061500 0.21528019 -0.36265445 0.06357444 +H 13.52051240 9.53323380 8.11937200 3.61359641 -5.32048511 -2.71684106 +H 9.95639260 9.81769720 14.14075040 -0.32275181 0.79300303 2.17170166 +H 9.09974800 9.09662900 12.93387260 -5.30074252 -2.17986093 -1.62652941 +H 11.32050780 10.96672380 12.51770340 2.71845639 1.44062603 1.22063141 +H 10.53076000 10.22903080 11.31054600 0.19347574 -1.03684286 -3.02108296 +H 12.04753500 8.63968340 13.41967120 1.23031787 0.65521864 0.39148672 +H 10.78025340 7.53487960 13.79919060 -0.28655769 -1.19298913 1.13221115 +H 11.09690860 7.89980320 12.20318320 0.30705651 -1.02242625 -2.47536190 +H 8.72203320 11.39459740 11.89986020 -7.01507935 -2.60596552 -3.44574115 +O 9.45870600 11.66533240 12.25495620 6.78337729 3.31035062 3.47802499 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=5.0 energy=-186.94442796 stress="-0.0005987235723868079 -5.963325064142642e-06 7.63542847972133e-05 -5.963325064142642e-06 -0.0021003213605249984 0.0003431983358522866 7.63542847972133e-05 0.0003431983358522866 -0.001300938400261545" free_energy=-186.94442796 pbc="T T T" +C 9.23913080 10.79132000 8.60837700 -2.25707234 -0.79065653 0.45650214 +C 8.74071760 9.44275080 8.41280300 -0.22459955 -0.33377576 0.35434018 +C 11.48642160 9.95733340 8.21370720 0.87951792 2.94443600 0.12517294 +C 10.57214340 11.05760340 8.51667520 -0.19904491 -5.41610929 -1.02784085 +C 9.62085140 8.37820740 8.11564260 3.08395994 5.53607091 0.71516041 +C 11.07354720 8.66473700 8.01610240 -8.26484394 6.06367602 1.89997208 +C 8.21109680 11.89256080 8.96328720 2.85019709 -1.84684305 -1.08322834 +C 7.21322180 9.16160200 8.58574020 3.31670211 -1.64144827 -4.77041644 +C 12.98326600 10.39429480 8.12684060 -2.28364100 -4.02762392 0.52444041 +C 10.46989340 9.40095840 13.04355220 2.69821347 -2.62259294 -1.33526688 +C 9.87569700 10.67341500 12.87903280 -1.34037633 2.86084950 -1.07020006 +C 10.91355340 8.65949640 11.73370300 -2.97941883 4.49920776 0.34218697 +H 10.90356200 11.98924920 8.66034160 1.56872537 3.65131365 0.53282270 +H 9.29919480 7.44513120 7.98012700 -1.45205756 -3.86614746 -0.52397799 +H 11.67172560 7.97960880 7.83330080 5.69957927 -6.52813236 -1.79798523 +H 8.72739740 12.79391900 8.99744420 1.06972173 2.01926452 0.42677864 +H 7.53781540 12.00724180 8.19196040 -1.95194513 0.06984509 -1.95494121 +H 7.70311720 11.72786920 9.84498180 -1.17778867 -0.51562181 2.23976727 +H 6.84728360 9.42184700 9.46891360 -1.64139416 1.13411241 4.13326003 +H 6.69361120 9.68331040 7.78818980 -0.43449469 0.41596966 -0.22548701 +H 7.06806440 8.09058020 8.35420680 -0.18065342 0.13167132 0.39135800 +H 13.15384160 11.28045660 7.66726300 0.34978339 2.93239441 -1.63071020 +H 13.37617360 10.40744400 9.09999040 0.70854348 0.28594331 1.79778512 +H 13.50664660 9.58297140 7.64048620 0.54589864 -0.24309893 -0.55054294 +H 11.33174040 9.45843760 13.67309540 1.05391196 0.32794229 0.71654223 +H 9.85191260 8.75219280 13.55300420 -1.95226628 -1.69073392 1.37869507 +H 10.52779840 11.37070180 12.36400580 0.51398051 0.27138452 -0.44686166 +H 8.97386600 10.63766840 12.25602540 -0.38618914 -0.22699169 -0.35416416 +H 11.58847060 9.29493320 11.22475160 1.16785242 0.73539712 -0.78938144 +H 11.30982580 7.75809780 11.86183540 1.69433004 -4.00114139 0.84830942 +H 10.04745560 8.61188160 11.07637380 -0.31502070 -0.31629056 -0.32826746 +H 9.00280100 10.83181160 14.60429020 -0.99611459 -0.92838985 0.95982990 +O 9.56620660 11.36935240 14.07201620 0.83600390 1.11611925 0.04634834 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=5.0 energy=-186.70964474 stress="-0.0011681474599632355 0.0006796355007703781 -0.00034377016419387266 0.0006796355007703781 -0.002197249600510461 0.0002509445305719443 -0.00034377016419387266 0.0002509445305719443 -0.0017075976608833063" free_energy=-186.70964474 pbc="T T T" +C 9.11170120 10.85480340 8.66472780 3.20710562 -3.67204097 -0.31847227 +C 8.73391880 9.43364540 8.71936580 -3.38987366 4.60559933 -0.04254023 +C 11.55534520 10.05408680 8.50807120 -4.21262832 -3.21673810 0.38900111 +C 10.56506500 11.01795180 8.56152920 -2.67061698 1.23751145 0.07085554 +C 9.63435900 8.44515980 8.67237300 3.72044791 2.19216137 -0.28477884 +C 11.02365280 8.69176080 8.57186700 -2.51704350 5.05944910 -0.00954289 +C 8.13870480 11.96009720 8.68703620 1.89743969 0.55095527 1.27345633 +C 7.20081100 9.18799180 8.80939440 2.98664081 0.66366325 1.99588692 +C 12.95209180 10.32715000 8.48535820 -0.67811032 2.48003452 2.15112213 +C 9.82478900 9.72858120 13.31783180 -2.96989788 3.67100360 -5.31910317 +C 10.88843520 10.05481860 12.22229720 -2.66417578 1.19920085 1.90891366 +C 8.85165860 10.93695000 13.63628000 6.97113411 1.13213075 -4.68278789 +H 10.84268720 12.05186100 8.51184960 0.55792432 0.91450246 -0.04287913 +H 9.31527620 7.50023080 8.71997960 -1.21201822 -3.93658020 0.16422673 +H 11.66872220 7.94572460 8.55853800 3.01216228 -3.72003750 -0.05863458 +H 8.67554620 12.91555080 8.66587780 -0.01497062 0.19237524 -0.18509208 +H 7.45211620 11.92132100 7.90614060 -1.44512643 -0.07577553 -1.66587011 +H 7.59942100 11.95569380 9.61785280 -0.63790833 -0.04500324 0.74175917 +H 6.80131860 9.57841960 9.74641820 -0.08923344 0.33419222 0.27785551 +H 6.65863660 9.58409500 8.03031320 -1.25899439 1.10615965 -2.11052534 +H 7.06558180 8.16979260 8.85746220 -0.63901918 -2.76661715 -0.04679365 +H 13.14229920 11.26792520 8.04757540 0.42438371 1.46911428 -0.66915958 +H 13.33759980 10.36295440 9.49218040 0.37733348 0.03618881 0.80984972 +H 13.45606640 9.63278700 7.99535160 2.55696726 -3.37950994 -2.39350107 +H 9.21695680 8.97412220 12.89320920 -0.78773592 -1.40008822 -0.40181252 +H 10.24382500 9.40856980 14.12818940 2.77341252 -2.01732401 5.16181770 +H 10.43876240 10.32029560 11.29592480 -0.86930909 0.36583313 -1.02205408 +H 11.42560120 10.90112800 12.54884420 1.02014546 1.78376302 0.61011132 +H 8.43317280 11.31070940 12.72103400 -0.59131007 0.09404532 -0.78315630 +H 8.18161120 10.71904200 14.27219520 -5.08559666 -1.63075527 4.91324387 +H 9.50256300 11.76421300 13.97114260 -0.27551436 0.05220994 0.37087749 +H 12.11378380 8.72164660 12.70440040 1.99113458 -1.44609471 3.52284133 +O 11.69912720 9.03275700 11.96452760 0.51285140 -1.83352873 -4.32511478 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=5.0 energy=-186.7297545 stress="-0.0017404922801879399 -0.000148343563945731 0.0005508156020647384 -0.000148343563945731 -0.0017369273049374907 -0.00035960074096719717 0.0005508156020647384 -0.00035960074096719717 -0.0022416870920302476" free_energy=-186.7297545 pbc="T T T" +C 9.30239600 10.78817100 8.64626620 -11.99403751 -2.45855757 1.05853253 +C 8.71177080 9.42268760 8.75050240 4.90212840 -0.03096753 -0.28070001 +C 11.56445120 10.02334680 8.57344000 -1.21402635 0.23625955 -0.03782052 +C 10.52372480 11.02546360 8.56558580 9.31585092 0.28035674 -0.52895833 +C 9.79562480 8.43939840 8.72975920 -5.50764848 0.55046662 0.26707029 +C 11.10084280 8.71103740 8.65250180 2.79200280 0.76502062 -0.18519802 +C 8.20401440 11.90962820 8.71514880 4.46594129 -1.27066863 -2.95947641 +C 7.28241560 9.02755200 8.88025540 2.16148355 4.73987245 -0.04965261 +C 13.02028240 10.36867320 8.55221780 -3.03130262 -1.39138500 3.02615618 +C 10.03830100 9.52640580 13.13237080 -0.50050973 -2.52133039 -0.25400080 +C 10.33708120 10.53172260 12.09561380 -2.30000862 0.89352121 0.84476061 +C 8.89107000 8.50423980 12.77843240 2.78038848 0.55798920 2.30294470 +H 10.89527460 12.02273000 8.50726420 0.17296470 1.13428896 -0.03343442 +H 9.41316720 7.43356900 8.79067360 0.21977819 -0.81190089 0.03295043 +H 11.80710800 7.88480500 8.65568060 0.25348749 -0.15904245 0.00259694 +H 8.70525180 12.83110160 8.61852520 0.66181868 1.61864845 -0.02866335 +H 7.53956920 11.85275080 7.91456400 -1.35020359 -0.33468237 -1.72273516 +H 7.68326340 11.90662220 9.54924760 -2.53305885 -0.22242607 4.45428533 +H 6.89415000 9.51014060 9.74103800 -0.69599008 0.34231961 1.41442397 +H 6.76084380 9.49162800 8.09383060 -1.13798383 0.45420282 -1.51524930 +H 7.14533420 8.05424040 8.90099040 -0.67604110 -4.92976161 0.11973561 +H 13.21520100 11.15239500 7.98720600 0.89846789 4.05984000 -2.77309183 +H 13.35499440 10.56794380 9.55066720 0.33090265 0.33242444 1.00338024 +H 13.56199760 9.58672740 8.21527820 1.96480585 -2.90598369 -1.23896044 +H 10.93145060 8.96408000 13.39949420 0.52039070 -0.34406994 -0.18773476 +H 9.76730760 9.95372420 14.03348080 -0.74449791 1.48199049 2.24644347 +H 10.56302940 10.02614280 11.23127000 1.01302332 -1.12249470 -2.51311211 +H 9.37192820 11.05037560 11.85753860 0.25001517 0.21292883 0.03107275 +H 9.20490880 7.97087960 11.96091260 0.61829989 -1.48393396 -2.51883488 +H 8.74516700 7.76329240 13.56920800 -0.02921924 0.10550098 0.35040612 +H 8.01005140 8.98243680 12.57994480 -2.62426860 1.39622139 -0.58252274 +H 11.15219700 11.86188000 13.15580880 -1.05375821 2.42420264 4.00493828 +O 11.36141360 11.41394520 12.40613640 2.07080476 -1.59885017 -3.74955175 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_1-propanol perturbation=5.0 energy=-185.99976343 stress="-0.0030298764424462137 0.00018669867361479852 -0.0009398936736750566 0.00018669867361479852 -0.001994783564126765 -0.0001914676359756304 -0.0009398936736750566 -0.0001914676359756304 -0.0021770374281571843" free_energy=-185.99976343 pbc="T T T" +C 9.13093620 10.76728600 8.37417100 4.82597361 -3.27997382 0.11116039 +C 8.76892320 9.49139280 8.62526320 -1.96638660 -4.29379469 0.82258718 +C 11.54120780 9.94629380 8.29911680 -3.72530994 -0.14033051 0.51984718 +C 10.52164840 10.95175960 8.21270340 1.07447548 -3.09525531 0.42371548 +C 9.71645940 8.38806580 8.73175720 -4.04841823 2.56886069 -0.10199326 +C 10.98494660 8.62653020 8.57772560 5.56031965 2.35903716 -0.86647710 +C 8.24587400 11.79223600 8.29474900 -2.90876618 4.54682907 0.57582988 +C 7.26232020 9.10490760 8.81191820 3.77974214 -0.16376880 0.37819117 +C 12.99262180 10.25339480 8.19544220 -3.64744697 -0.84549194 -2.90940453 +C 10.40974140 10.82685620 12.98377780 -1.96648656 -2.18532750 1.48046680 +C 10.06253680 9.30311740 12.76487300 -2.38015302 3.14514768 4.19367118 +C 10.69869320 11.58000240 11.77447960 -0.87419288 -1.50635794 0.00040230 +H 10.84588660 11.88997540 8.01767320 1.05456536 3.33454885 -0.65812719 +H 9.38073960 7.41737940 8.91843400 -0.81550303 -1.58329614 0.34075978 +H 11.73760040 7.86796360 8.63815220 0.39974100 -0.96057482 0.13583984 +H 8.68065080 12.76498200 8.11004180 0.56915165 0.54152059 -0.11093088 +H 7.52092340 11.70257780 7.53675240 -1.27589566 -0.41316511 -1.41611293 +H 7.63929020 11.95609780 9.18906820 -0.17621565 -0.15455279 0.51718913 +H 6.89189060 9.57122400 9.65572240 -0.99289236 1.29001299 2.13788385 +H 6.71282380 9.41619340 8.01592880 -1.84396104 0.99886075 -2.66151404 +H 7.11677740 8.06849080 8.95516980 0.03195140 -1.49584317 0.05663711 +H 13.13368860 11.07339660 7.57632860 0.36244413 2.00078061 -1.24834632 +H 13.39324700 10.41564760 9.06872420 2.34086980 1.01350947 5.11426282 +H 13.47959640 9.46776540 7.74577760 1.41173711 -2.21809537 -1.12674208 +H 9.58796220 11.23890000 13.58958300 -0.26378782 0.16008578 -0.20747474 +H 11.20049900 10.81326760 13.66851940 1.89982315 0.17698180 1.20624183 +H 9.19254160 9.27439960 12.18135880 -1.64715053 -0.40945224 -0.88408161 +H 10.79753500 8.86777960 12.27779400 3.91179703 -2.47779978 -2.45614325 +H 9.86142780 11.56405780 11.14793660 -1.62661172 0.20438405 -1.30742288 +H 10.95898320 12.54156280 11.96816100 0.88846292 3.20175341 0.57367729 +H 11.44761000 11.10933120 11.23598240 1.95136848 -0.91776769 -1.34434412 +H 10.39804580 8.64596500 14.54731480 11.23619937 0.82012696 8.83502327 +O 9.76641140 8.60554760 14.03347320 -11.13944406 -0.22159222 -10.12427153 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=5.0 energy=-202.69882176 stress="-0.001941106891478116 9.06514288839634e-05 -0.0008519215623795977 9.06514288839634e-05 -0.0032649039201358946 0.0009331377955406002 -0.0008519215623795977 0.0009331377955406002 -0.001675816202248256" free_energy=-202.69882176 pbc="T T T" +C 9.36911980 10.65308240 8.14440240 1.15954850 0.11564730 -0.65144611 +C 8.98842680 9.28891920 8.28853860 -3.10868305 2.47028238 0.26054931 +C 11.68235540 9.86852280 7.95734100 3.38663668 1.68968334 0.07291786 +C 10.79291580 10.88577740 7.98182240 -4.25597314 1.80050789 0.20883840 +C 9.90027300 8.30866200 8.26885860 3.85816037 3.42572326 -0.66195837 +C 11.28075620 8.59481120 8.10199260 -4.05437863 0.82583966 0.25626641 +C 8.31571480 11.80311540 8.08668760 6.28607975 0.14252659 5.56944465 +C 7.48360960 8.97096820 8.48371900 2.33855897 3.36698631 0.49753591 +C 13.18428580 10.26760920 7.87000120 -2.95393171 -0.87295589 0.64291912 +C 9.33275500 10.36887180 12.90602140 2.75177443 3.24929296 1.56035532 +C 10.89576700 10.44636220 12.89813660 -2.32837136 2.44512579 -6.87570118 +C 8.80304680 11.33520840 14.02080780 -0.28472416 -4.68941343 -1.19859348 +C 11.53850300 9.69873380 11.66549820 -7.58934065 0.57060290 2.37958972 +H 11.05154280 11.94314980 7.87401080 0.43360764 -0.08535170 -0.04082568 +H 9.61320000 7.38305400 8.36241820 -1.55322251 -5.31960305 0.56913181 +H 11.93135480 7.84507440 8.08989600 2.88967635 -3.30737198 -0.02450345 +H 8.86957520 12.76348220 8.03263200 -0.23102487 -0.22384965 -0.33042229 +H 7.66850540 11.71346620 7.38738780 -4.52132779 -0.67944308 -4.92260014 +H 7.84252180 11.84805520 9.07331800 -0.45014040 -0.07457495 0.09831838 +H 7.08237500 9.49119620 9.35607100 0.02389556 0.00611726 0.42393593 +H 6.91850040 9.34679680 7.68023240 -0.89264567 0.51037987 -1.49338561 +H 7.34046760 7.98243180 8.56621180 -0.65528173 -3.91619368 0.41303165 +H 13.33693660 10.98874280 7.14726260 0.21181770 1.93061035 -1.71985084 +H 13.56691940 10.62103880 8.78668140 0.44230525 0.45435559 1.48180499 +H 13.70831120 9.43874200 7.56397860 1.65743543 -2.26365311 -0.61638560 +H 8.99348020 10.77658560 12.00490160 -0.70874830 0.72504429 -2.20120973 +H 11.18822280 11.51243480 12.81207320 -0.13848745 -0.14281485 0.21773705 +H 11.22947380 10.08417740 13.71871500 2.38270763 -2.53225129 5.92052862 +H 9.14696600 10.96070840 14.93031000 0.86662069 -0.53773446 2.02104605 +H 9.04482800 12.28893660 13.90241580 1.29793530 4.33182817 -0.74645879 +H 7.75944720 11.23931180 14.05866960 -2.04786559 0.01017168 0.00917890 +H 11.13161280 10.07461940 10.78266700 -0.65671182 1.00796684 -1.81455127 +H 11.18977920 8.70857220 11.69996980 -0.24812619 -1.85627111 0.10663423 +H 12.47812720 9.74734340 11.65554120 7.89051843 0.38192673 -0.00498882 +H 8.08288740 9.02482940 13.10750860 -4.76673447 -0.59034118 0.30447642 +O 8.97769400 9.08116260 13.05005160 3.56844079 -2.36879575 0.28864060 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=5.0 energy=-203.30769219 stress="-0.001542794919055656 -6.328109440853976e-05 -0.00018396092925936671 -6.328109440853976e-05 -0.002455499798789724 -5.622624798695353e-05 -0.00018396092925936671 -5.622624798695353e-05 -0.002284912332681568" free_energy=-203.30769219 pbc="T T T" +C 9.26475320 10.68279380 8.28686820 2.98846735 -1.44847707 -0.08527550 +C 8.86440620 9.37679800 8.46853280 0.27107670 -2.66788715 0.57033556 +C 11.60058060 9.78181500 8.40837340 3.16553515 4.22861720 -0.46212482 +C 10.73562440 10.83064640 8.26451880 -3.97132205 1.08532185 -0.19588677 +C 9.88858040 8.30347380 8.61237360 -4.34998105 0.85067747 -0.08483577 +C 11.21285180 8.51871680 8.58306780 -3.14012936 1.59538851 -0.25767512 +C 8.28442980 11.76114360 8.08160220 3.22738941 -0.55791606 5.21315094 +C 7.36102140 9.01008620 8.54958840 3.61338678 0.32843971 -3.15194354 +C 13.07690940 10.19431260 8.41141840 -1.44135717 -0.44745157 -1.56671598 +C 10.20286340 10.36492220 12.02905040 1.40408366 0.88150865 1.34298123 +C 10.27974180 9.68239660 13.42352480 1.02779283 2.99604376 -1.30362509 +C 11.37573960 11.37102760 11.84125460 -4.49837735 0.27871786 0.46145748 +C 9.31848780 8.66429920 13.61908580 -0.85257091 -4.00718060 0.52555482 +H 10.99897320 11.87278840 8.11696360 0.84510385 0.12126614 -0.02932546 +H 9.47492580 7.30837140 8.74135880 -0.00961720 -0.32452829 0.06752995 +H 11.85376080 7.78982180 8.68237280 3.53473815 -4.03123709 0.54232524 +H 8.78671780 12.65575860 8.05957200 1.27193014 2.64023369 -0.25748988 +H 7.76127660 11.65767120 7.28976960 -3.82602278 -0.85680177 -5.76583606 +H 7.63535280 11.82103000 8.92732780 -0.92913157 0.01759532 0.86048734 +H 6.90753140 9.46466560 9.30933520 -1.95841852 2.09953203 3.45767385 +H 6.87584920 9.31290500 7.64000560 -0.46842291 0.34690712 -0.78135076 +H 7.22263980 7.99344640 8.62690560 -0.22847834 -2.66753642 0.30493998 +H 13.34407820 10.97370940 7.69983140 -0.26168395 0.25565694 -0.33673008 +H 13.38654400 10.52927820 9.33843320 0.57295250 0.85465233 2.42391335 +H 13.67697540 9.36032020 8.18573060 1.07079481 -1.41722114 -0.43112586 +H 10.34738940 9.60041560 11.32787980 0.12987830 -1.56528758 -1.56426385 +H 11.27447640 9.31461720 13.55896100 1.13188903 -0.32373171 -0.05624455 +H 10.17170460 10.48390340 14.14817680 -0.12156013 0.44325830 0.54329238 +H 11.30172200 12.12282340 12.58210780 -0.09161673 1.11400287 1.08705529 +H 12.27292480 10.95305120 11.89419400 4.11591589 -2.19866105 0.26960765 +H 11.26873880 11.83138660 10.90509340 -0.12375625 0.82811652 -1.69401441 +H 9.37763760 7.80972800 12.90197040 0.27885604 0.33666905 0.06039505 +H 8.33435560 8.97616380 13.53887100 -2.30663088 1.06390327 -0.29782526 +H 9.35111800 8.17786040 14.60331740 0.28970859 0.01496751 0.24931097 +H 8.86722380 11.19801060 10.99276100 -0.73705148 2.30269402 -8.80971504 +O 8.94404820 10.97456520 11.81325240 0.37662942 -2.17025265 9.15199274 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=5.0 energy=-204.44978751 stress="-0.0016164256526891897 0.0001366655755410209 3.9843697112572425e-05 0.0001366655755410209 -0.0019567548916264903 0.000251383957780443 3.9843697112572425e-05 0.000251383957780443 -0.0012426759722694363" free_energy=-204.44978751 pbc="T T T" +C 9.35165460 10.67094680 7.98824300 -3.90130212 0.68180619 -0.68346638 +C 8.84244380 9.36330800 8.08136500 -2.72668895 1.29166978 -0.74935683 +C 11.60548340 9.93718500 8.44293760 -1.67327890 -1.63484157 -0.14155951 +C 10.65692780 10.91644460 8.15540400 2.28710964 0.95017061 0.25911395 +C 9.70931300 8.38913900 8.35095140 1.41397998 -3.15701800 0.57928727 +C 11.04182100 8.59889540 8.53002380 2.46882762 3.65845122 -0.03492899 +C 8.34508700 11.83564520 7.70744780 -0.80471519 -4.83959946 0.48733112 +C 7.35008160 8.99913680 7.90270320 2.92479062 1.20030070 3.33955619 +C 13.03476540 10.28719980 8.66471740 -1.30809742 -0.89516711 -1.52421915 +C 9.65469940 10.61273740 12.61758440 2.26802417 -1.08441518 0.74678198 +C 9.82459900 9.24090580 13.34378720 5.10002728 2.54055768 -1.16627809 +C 8.68889380 10.59960180 11.50569480 0.41923971 -1.22411027 1.41568698 +C 10.79195600 9.25880120 14.57365460 -2.09923862 1.73111447 -1.29361399 +H 10.97653880 11.95001900 8.06097640 0.25951981 0.35492438 -0.00518210 +H 9.44942960 7.33213480 8.44431220 -0.64168225 -0.01054043 -0.09298016 +H 11.77640820 7.87979860 8.74306680 0.62313826 -1.63226937 0.31686325 +H 8.80893960 12.71579360 7.64188740 1.89321027 3.76300214 -0.27775831 +H 7.77838640 11.61697220 6.80776320 -0.07125259 0.04393849 -0.61382976 +H 7.58212200 11.83879140 8.47865660 -0.24157965 0.20392995 0.58460418 +H 6.79292920 9.45846580 8.70698500 -0.52688296 0.48727016 0.39785050 +H 6.98398800 9.29818380 7.02255900 -1.56584709 1.32169276 -3.66585599 +H 7.21408140 7.98077740 8.02423960 -0.17138520 -2.41766869 0.10877164 +H 13.33926980 11.11900760 8.08154560 0.32908099 1.04994791 -0.81377761 +H 13.18946640 10.51722960 9.65094340 0.44877199 0.74104231 2.94158040 +H 13.66145740 9.46466580 8.44372780 0.95849785 -1.15307932 -0.39918301 +H 9.38460280 11.29661460 13.37726140 -0.65802124 1.29882805 1.11883149 +H 8.93687320 8.90679920 13.59618700 -4.73808214 -1.80730495 1.39153615 +H 10.25877840 8.58762560 12.60634980 0.18763754 -0.70705075 -0.63673873 +H 8.98191800 9.88521540 10.80834340 0.63249454 -1.40468905 -1.66133240 +H 7.74914440 10.29803800 11.87225260 -1.67215611 -0.35497694 0.57028367 +H 8.59884900 11.51393700 11.05669560 -0.28962289 2.70154382 -1.35014216 +H 10.37900540 9.93129220 15.32207180 -0.17004338 0.17714219 0.49854740 +H 11.73218920 9.65651840 14.31029580 1.42142706 0.46922219 -0.53270800 +H 10.90628380 8.31058340 14.98423200 0.18836499 -2.00264259 0.84348250 +H 10.88728160 11.71056700 11.56130080 -0.32979602 2.17273806 -1.97548007 +O 11.00377520 11.02890880 12.17234340 -0.23446961 -2.51391942 2.01828259 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=5.0 energy=-203.13808961 stress="-0.0023314410730415273 -0.0008714522368344374 -0.00012125543306392504 -0.0008714522368344374 -0.0025789790253816195 0.0004423982791897696 -0.00012125543306392504 0.0004423982791897696 -0.0016052510295124637" free_energy=-203.13808961 pbc="T T T" +C 9.30702180 10.61962100 8.04639900 -0.05164148 1.08077089 -0.49754301 +C 8.89353980 9.29048220 7.97459580 -0.08878902 0.49597595 0.27073505 +C 11.64489200 9.85582200 8.04638940 -0.68704724 2.17735267 0.11698826 +C 10.70361360 10.90025280 8.08337800 -1.62090908 -3.23768765 -0.17589197 +C 9.93020600 8.31492860 7.93868640 -9.10898323 -1.44221305 -0.16150722 +C 11.16126800 8.56159320 7.96712480 6.34663744 2.35662543 0.17940045 +C 8.26527440 11.78862520 8.01743940 6.54910757 -2.84172934 6.88999115 +C 7.39393120 8.98335540 7.98816480 3.16058144 -1.55720986 -3.26681821 +C 13.07277740 10.21540640 8.11988640 1.17224104 -1.10994221 0.24841785 +C 10.27462420 10.20757220 12.54356480 -0.94656024 1.99237440 2.79426437 +C 8.90232080 10.34372460 13.28104120 2.18998687 5.29129361 -1.99377728 +C 10.30364420 9.17254640 11.53229460 2.20145767 3.96733829 -3.04127686 +C 8.84310040 11.50730140 14.33470960 1.46157199 -5.20401218 0.67885550 +H 10.99536980 11.87607340 8.14325300 0.98834677 2.79034455 0.12464009 +H 9.52890180 7.31892220 7.88545640 0.09328624 -0.89457533 -0.04397108 +H 11.87503600 7.81659680 7.93465740 1.57096415 -1.91589630 -0.09086542 +H 8.78744780 12.66525080 8.09637640 1.39600444 2.63044951 -0.16778577 +H 7.69184140 11.75780940 7.29939460 -5.90696797 -0.34312969 -7.57966914 +H 7.73294580 11.72503060 8.92709120 -1.15195828 -0.13847725 1.29878972 +H 6.92815060 9.33652480 8.79527520 -1.89142371 1.51880804 3.62199608 +H 6.91385200 9.41116520 7.12159200 -0.30945086 0.35029262 -0.63590558 +H 7.25337700 7.91749960 7.91483800 -0.21506503 -0.75687188 0.07519461 +H 13.36871440 11.04668160 7.51411420 -0.04004598 0.84412059 -0.71131614 +H 13.40524580 10.47959000 9.12501140 -0.08239156 0.04523466 0.51418161 +H 13.73487000 9.38403680 7.81811880 -0.12706074 -0.05418939 -0.00623807 +H 10.50753640 11.21374800 12.18149820 -0.01121095 0.28007358 -0.74727428 +H 8.19649680 10.57053420 12.50929380 -0.89687998 0.14530272 -0.81434763 +H 8.67472060 9.46774860 13.65499780 -1.28467935 -4.69949989 2.35445957 +H 10.09701440 8.29375720 11.89526860 -1.27295656 -5.22402061 2.05628368 +H 9.63790920 9.44398460 10.73554240 -0.68357631 0.00585487 -0.71650197 +H 11.30404780 9.15748440 11.05416780 -0.10291638 -0.20151320 0.04219409 +H 9.06087260 12.40910320 13.96460040 0.93053918 3.67859751 -1.66864997 +H 9.54764560 11.23773440 15.14522760 0.03209445 0.32003443 -0.18130191 +H 7.90656260 11.49051560 14.77573260 -2.29013448 0.20376851 0.91837902 +H 12.02256380 9.83506540 13.26630400 3.88022861 -0.77424358 -1.59561843 +O 11.20410620 9.99758780 13.61769220 -3.20239941 0.22059859 1.91148881 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=5.0 energy=-202.2200912 stress="-0.0005158754592157884 0.0005726778172195884 0.0003012827885099046 0.0005726778172195884 -0.004105697321132699 0.0005832891067486484 0.0003012827885099046 0.0005832891067486484 -0.0021920791343505793" free_energy=-202.2200912 pbc="T T T" +C 9.30801500 10.66459220 8.18531680 4.40208881 -4.18631779 0.34757102 +C 8.88370100 9.27877080 8.34120160 0.61297741 1.04473654 -0.21224185 +C 11.72503700 9.82016620 8.17808020 0.47023900 0.57047896 -0.02996703 +C 10.78320220 10.79690980 8.12154960 -4.24864673 1.62789177 -0.08382247 +C 9.83843600 8.23832720 8.39990440 2.36085519 5.52497861 -0.55406350 +C 11.25176420 8.57859140 8.32016500 -3.51408469 -3.34413432 0.36303493 +C 8.40307280 11.77216780 8.14308120 0.25976819 0.22577079 1.53531122 +C 7.42734080 8.97504480 8.44744160 1.19650803 1.68755368 -1.64256369 +C 13.17881760 10.09076560 8.13050380 -2.33232005 1.82846058 2.75661685 +C 9.64082700 9.78795780 13.08230360 -3.51456185 4.58358195 -1.34904662 +C 10.16782740 10.34492940 11.71964660 2.08286100 2.13552874 4.83332228 +C 8.10335860 9.49951900 12.92010460 6.75360685 -6.49802865 3.36942768 +C 11.68352100 10.69445380 11.84216100 -2.50819289 -1.47845890 -3.59425793 +H 11.06715420 11.80709740 8.00886440 0.72316856 1.43950703 -0.15287337 +H 9.51018480 7.29554600 8.49414360 -0.96247213 -3.64641377 0.36804404 +H 11.87785100 7.73041760 8.36239060 1.16775979 -0.99949098 0.06884504 +H 8.90357720 12.69164780 8.03353400 0.77363269 1.48363314 -0.12932294 +H 7.73458380 11.66931120 7.37047280 -1.95747293 -0.19493186 -2.23325062 +H 7.80789180 11.80834480 9.04361540 -0.44491040 0.15374682 0.71406842 +H 7.00707420 9.45805940 9.26662980 -0.96060001 1.07602735 1.88532457 +H 6.88404380 9.34036260 7.57675580 -0.22734078 0.09909618 -0.40757519 +H 7.26054000 7.97231800 8.53882940 -0.55339331 -3.03383444 0.24223811 +H 13.37297240 10.87881020 7.50927620 0.65212194 2.33428192 -1.93024603 +H 13.52878860 10.40284020 9.11640320 0.17274239 0.00426799 0.39556756 +H 13.70466460 9.30162260 7.84106580 2.39142284 -3.70446356 -1.29565240 +H 10.17718480 8.97767220 13.34330300 1.89103547 -3.24431231 1.13793674 +H 9.97018240 9.69016460 10.98372320 -0.60870587 -2.55161877 -2.80483394 +H 9.65619800 11.25912900 11.54017460 -0.86097523 1.03997256 -0.33876857 +H 7.59556540 10.22122780 12.64660980 -4.79099762 7.39021972 -2.71873633 +H 8.03887420 8.69147400 12.25786260 -0.38932626 -1.42665230 -1.51130346 +H 7.76776060 9.09915480 13.84915720 -0.66789246 -0.25173452 1.12810401 +H 12.22169120 9.80915160 11.93520980 1.27558028 -1.91846468 0.29385087 +H 11.90401700 11.30117980 12.60451780 0.62666418 2.56180589 3.18173496 +H 12.00162840 11.14114140 10.90730260 0.24647400 0.36224421 -0.42138491 +H 9.47702360 10.54930520 14.84037260 -6.08100033 -6.05499896 14.52688057 +O 9.76333500 10.82650420 14.14751020 6.56338695 5.36007134 -15.73796802 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=5.0 energy=-202.99728753 stress="-0.001383681574939631 0.00033052285442511435 0.00010753135937907703 0.00033052285442511435 -0.002766728650544543 0.000863758078874596 0.00010753135937907703 0.000863758078874596 -0.001355282695933844" free_energy=-202.99728753 pbc="T T T" +C 9.39059660 10.65039220 8.07597340 -3.53385331 -2.38364495 -0.45675178 +C 8.80543460 9.28167600 7.88363960 6.49986178 0.81271764 0.39126156 +C 11.63242760 9.79324160 8.11070640 3.96528852 2.13703866 0.42782368 +C 10.74044360 10.84961780 8.17984880 -1.13819560 -0.60293540 -0.12388651 +C 9.86948500 8.29723240 7.81913400 -0.91290677 1.19129481 0.13790039 +C 11.27762780 8.50642600 7.93119240 -7.38949163 4.79808139 0.09234134 +C 8.35503420 11.73092160 8.15737340 0.74184247 0.93353092 0.85657259 +C 7.41844560 8.92513580 7.77208720 0.46090020 4.23518023 2.98934413 +C 13.16745240 10.15113660 8.25856180 -4.19578287 3.29750136 0.80581332 +C 9.92302640 10.84638640 13.28335180 -0.08877427 -1.49912777 -2.36588989 +C 10.60686120 9.80528680 12.33465500 -4.61169422 -1.71571195 2.78323462 +C 10.88046980 11.61076080 14.09864340 -4.85415728 4.44662828 -4.45175191 +C 9.61876000 8.93420660 11.50970720 3.38459249 2.29948443 -1.15228054 +H 11.00286800 11.86685820 8.31206260 0.91566131 1.05877847 0.17660018 +H 9.54421440 7.30608840 7.68571680 -0.47362574 -1.64837615 -0.22630947 +H 11.90498280 7.80102760 7.89000540 4.80372128 -5.63845051 -0.36645924 +H 8.82342760 12.72114360 8.25029720 0.06617812 0.12089268 0.03983394 +H 7.69690000 11.80106600 7.31249440 -0.42830935 -0.20430545 -0.93988601 +H 7.67563560 11.64252460 9.02168420 0.13002085 -0.24476262 0.15460017 +H 6.89075960 9.27690960 8.68147920 -0.13352932 -0.21695841 -0.01257831 +H 6.99447980 9.45932120 7.01076900 -1.51609827 1.44470545 -2.43262674 +H 7.28154220 7.96706640 7.65661500 -0.81558245 -5.45603432 -0.65618394 +H 13.41087760 11.04788800 7.67816220 0.01860620 -0.01984689 -0.34651316 +H 13.36252360 10.45308220 9.27929760 0.16820421 -0.08996554 0.70574217 +H 13.73590880 9.38552140 7.99383900 2.77934129 -3.54194613 -1.20896670 +H 9.29943020 11.43450260 12.61001440 0.02597335 1.04955601 -0.34892749 +H 11.23464200 10.28993280 11.76614440 3.52480513 2.69576677 -3.47534118 +H 11.15896460 9.17410640 12.96833360 1.08890509 -1.18520266 1.09697022 +H 11.38847400 11.06269100 14.65255560 4.86109717 -5.10632645 5.21004719 +H 11.45568260 12.18642300 13.44489380 1.54295798 1.05424795 -1.16296792 +H 10.32557140 12.33046900 14.65095720 -0.57815108 0.86194346 1.05540197 +H 9.07850140 9.57309360 10.85784500 -0.90973998 0.77730740 -0.85268990 +H 8.99017640 8.40648560 12.08615480 -2.38147280 -2.02844256 2.30680312 +H 10.19085540 8.28072660 10.85960460 0.21617454 -0.42052323 -0.22021864 +H 8.55331880 10.65300700 14.65600680 -0.33821610 0.50524861 0.46926227 +O 9.03603620 10.10084240 14.03982080 -0.89455094 -1.71734353 1.10067645 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=5.0 energy=-201.98212929 stress="-0.0020791209637903113 0.000417100362921486 0.0008228325409852343 0.000417100362921486 -0.0033124087701080504 0.00017636772770963658 0.0008228325409852343 0.00017636772770963658 -0.0025933677885808283" free_energy=-201.98212929 pbc="T T T" +C 9.29821020 10.58738920 8.20764860 1.11579601 1.54090552 0.17922078 +C 8.89494000 9.27953220 8.26772480 -0.92517207 0.92923453 0.13870950 +C 11.57964960 9.95856080 8.41900180 9.90110076 -9.63974846 1.68357053 +C 10.75391600 10.83854760 8.28659680 -9.82743186 7.64656256 -1.28542441 +C 9.91243380 8.31305340 8.40812740 -3.17647835 -2.35760703 -0.21150682 +C 11.22219680 8.53894320 8.47958460 -2.14479694 5.73094473 -0.48058281 +C 8.29418560 11.77546460 8.12020300 5.41974608 -2.95911039 -3.07828266 +C 7.38389680 8.99974840 8.21846460 4.28096621 -3.09475669 -0.59501096 +C 13.11503600 10.24020640 8.61281620 -2.92969348 -1.71992743 -3.72386536 +C 9.45310860 9.96919660 12.69315160 0.51228265 2.60267965 0.13683108 +C 10.80938860 10.22415320 11.98914160 -0.25021651 -5.08826399 3.71135053 +C 8.23019800 10.24934360 11.83047480 4.67885690 0.14549612 -0.12473810 +C 12.07565160 9.76264560 12.80741320 -7.02162399 -0.08104206 3.56220307 +H 10.99434960 11.88034720 8.25090260 0.46592154 0.87160501 -0.00858161 +H 9.49731540 7.28433580 8.43813160 0.46531098 0.09913754 0.05741336 +H 11.86276840 7.80294480 8.56820160 3.54006955 -3.55224976 0.48667157 +H 8.80223580 12.66469860 8.02613120 1.45479526 2.33732650 -0.03851402 +H 7.76021800 11.67234460 7.25405860 -1.82648355 -0.37365896 -2.49382917 +H 7.70802660 11.80521840 8.87412660 -4.23760176 0.12948454 5.45324866 +H 6.86048500 9.46766140 8.92499320 -2.08475482 2.05977760 3.23597902 +H 7.00312760 9.25992820 7.31017980 -1.14721266 0.94505615 -2.92992925 +H 7.23806420 7.93051220 8.30403380 -0.24388939 -0.61035176 0.20783057 +H 13.38380620 11.00387540 7.94941620 0.60204086 1.53980527 -1.16258120 +H 13.31679160 10.53061100 9.53278340 0.91112769 1.41137880 4.71122106 +H 13.72339460 9.39716780 8.36342160 0.38941856 -0.94595197 -0.16895484 +H 9.41064620 8.99074000 13.02834280 0.04589802 -2.57670128 0.76256356 +H 10.78365060 9.63981180 11.13787980 -0.06119320 -1.26112845 -2.33474387 +H 10.86730520 11.16133620 11.74397420 0.40361165 5.73646786 -1.47339589 +H 8.33387800 11.20363440 11.44927720 -0.02227522 2.54524154 -0.78335298 +H 8.29702580 9.63476900 11.00926180 -0.11934980 -1.87197850 -2.19203721 +H 7.37350580 10.13496660 12.29962880 -4.34013750 -0.63717966 2.50620879 +H 11.96964920 8.71960180 13.08076920 0.05871888 -0.62353524 -0.08232884 +H 12.04561000 10.30107020 13.77504120 0.28850796 0.01444455 -0.21508860 +H 12.89589440 9.92497860 12.34091660 5.72021493 1.13850099 -3.29709935 +H 8.62503840 10.73591880 14.30166220 -2.62125658 -0.32023301 1.35377605 +O 9.43983300 10.82599580 13.87943080 2.72518319 0.28937519 -1.50695020 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=5.0 energy=-203.1429652 stress="-0.0016952180644377558 0.00037255385096179785 -0.00038829763330921774 0.00037255385096179785 -0.0024631621125700055 0.00040320136470187596 -0.00038829763330921774 0.00040320136470187596 -0.0017648362816504782" free_energy=-203.1429652 pbc="T T T" +C 9.29106140 10.64574780 8.33942300 1.44076895 1.00650977 -0.09560425 +C 8.88562600 9.30653780 8.40356360 -0.46551887 1.35118487 -0.03576103 +C 11.59940340 9.96569780 8.38727160 3.18968559 -4.20770531 0.77841518 +C 10.68978820 10.95272800 8.33350340 -3.44171812 -3.16105667 0.10595731 +C 9.80763920 8.28887980 8.46617860 3.85632015 2.34690383 -0.11865512 +C 11.23133500 8.53902360 8.46535400 -7.37996678 8.23280968 -0.50916358 +C 8.32921900 11.80493740 8.27532620 0.57895727 -2.04172151 0.87460198 +C 7.43970940 9.03475140 8.40942260 0.25797701 -0.12377642 0.16835570 +C 13.13632920 10.25706200 8.47944060 -2.47424572 -1.80089128 -3.00629866 +C 9.43178620 10.60860500 12.63774360 1.70817111 -2.77508336 -1.32488590 +C 10.81492380 10.04003860 13.14731380 -0.87047427 0.84658848 -2.48006217 +C 8.42444500 10.91880920 13.66487560 8.11661147 -4.08869509 4.73320768 +C 11.92077680 9.81304920 12.08893180 -4.93987391 2.05032062 -0.13358382 +H 11.00462840 11.89787860 8.28825160 1.11980695 4.01050382 -0.17254359 +H 9.49620400 7.32797600 8.51207600 -1.15640355 -3.23788960 0.16223381 +H 11.85318880 7.83159900 8.49548440 5.19130948 -5.56227619 0.28678984 +H 8.79358660 12.72967260 8.23013780 1.33724474 1.98161134 -0.04594256 +H 7.70824320 11.74180700 7.44324000 -1.40589860 -0.26171490 -1.86622189 +H 7.68529220 11.81413780 9.12363360 -0.79069159 -0.05133304 1.08557622 +H 6.90692680 9.47680160 9.21153280 -0.45394599 0.82821895 1.28393203 +H 6.92822020 9.35140660 7.54329240 -0.56839221 0.66997964 -1.56019931 +H 7.23608540 8.01093140 8.49042600 -0.23628311 -1.99768382 0.13498565 +H 13.34217700 11.02615020 7.78233360 0.48466712 1.31624007 -0.77012976 +H 13.43600020 10.52271760 9.41198920 0.93954221 0.83199398 3.08194771 +H 13.70517160 9.39202940 8.11247100 0.00242128 -0.13254223 0.25139882 +H 9.69427920 11.44798280 12.08403360 0.35293665 2.24809477 -1.28435454 +H 11.16259120 10.69325000 13.87297660 0.87795661 1.56853895 1.77873421 +H 10.60653520 9.14278460 13.60183700 -0.58711962 -2.52423210 1.38696135 +H 8.28824300 9.98875160 14.26837680 -0.33300011 0.35622216 -0.20774592 +H 8.88216260 11.62405600 14.36012340 -0.10279216 0.41638538 0.19425968 +H 7.62814440 11.22498860 13.32073180 -8.29413062 3.20052026 -3.55107954 +H 12.12201660 10.72201500 11.60412520 0.51841231 1.67865328 -0.83076139 +H 11.58038440 9.16862100 11.34090320 -0.61568525 -1.43079706 -1.40186135 +H 12.74651840 9.46047040 12.47900800 4.42269461 -1.93337431 2.25904886 +H 9.34562520 9.55216520 10.93472460 3.02213825 -0.28524301 -4.08715740 +O 8.85623920 9.65239520 11.67757460 -3.30148125 0.67473604 4.91560574 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=5.0 energy=-203.50646467 stress="-0.001299681148112282 0.00027130311624629593 5.7665134293289025e-05 0.00027130311624629593 -0.0022914629837544566 0.0004898861460155942 5.7665134293289025e-05 0.0004898861460155942 -0.0020233522808373763" free_energy=-203.50646467 pbc="T T T" +C 9.39479860 10.64341480 7.93650760 -3.80583425 -1.10253915 -0.59276825 +C 8.91501420 9.23718060 7.88599780 -3.69913363 5.57964015 -0.96792941 +C 11.71846740 9.90989460 8.29085240 -5.41721572 -2.33950510 -0.72735879 +C 10.68741220 10.92464500 8.11334000 2.07141962 -4.63179603 0.44190253 +C 9.79919860 8.30205940 8.02895000 3.62239362 -3.38534065 0.52432645 +C 11.17295900 8.54979220 8.22114360 -0.34211436 4.94161804 -0.01558969 +C 8.35787220 11.80334360 7.80292880 -1.46848958 -5.34505295 0.94414679 +C 7.39515880 8.97185860 7.66157100 3.42282601 -0.64616132 4.35388832 +C 13.08091460 10.22699580 8.56429400 0.51471084 -2.13106968 0.64680017 +C 10.04566260 10.57112680 13.45442440 -0.25405429 0.76600291 1.61013281 +C 9.90334220 10.41406100 11.96403720 1.47288860 -0.56621706 1.12500000 +C 11.31344200 11.29639380 13.97989460 -2.69670636 0.73754132 -4.49297828 +C 8.64737560 9.82226880 11.47035100 0.71648522 1.19946007 3.80331048 +H 10.97515820 11.86771060 8.14584720 1.41536901 4.67407965 0.15891884 +H 9.52361860 7.25611980 8.01065480 -0.28513739 -0.46182041 -0.07122985 +H 11.85136480 7.80587340 8.32822280 1.98989467 -2.69271501 0.34357675 +H 8.81007980 12.67852600 7.74005600 2.14483621 4.29244389 -0.28038748 +H 7.70506920 11.64119780 6.95117900 -0.13955306 0.00184215 -0.54484503 +H 7.66495600 11.77988100 8.66897640 0.25021632 0.11728137 -0.01525113 +H 6.85691040 9.35227140 8.52679240 -0.35441154 0.49756974 0.22989285 +H 7.00803820 9.32923520 6.81902360 -1.56166353 1.62955711 -3.77487649 +H 7.27912440 7.92862140 7.75348340 -0.37393765 -1.69488193 -0.29484539 +H 13.38611340 10.97883420 7.95812000 1.22294078 2.79206055 -1.95894996 +H 13.22484520 10.51913800 9.57106660 0.31108402 0.40778116 1.49251780 +H 13.71701660 9.38010160 8.34399440 0.47742938 -0.51236751 0.10523301 +H 9.17086580 11.13439080 13.84955060 -0.09046694 0.18623615 -0.19257136 +H 10.09116980 11.36226720 11.58227560 0.14751609 2.21955993 -1.12858433 +H 10.77439480 9.85015280 11.65666600 0.50986813 -0.65158655 -0.37506931 +H 12.14456240 10.80924600 13.64200740 2.57515521 -1.56023332 -1.09317812 +H 11.34292260 12.30202280 13.57411560 0.02339800 0.59695147 -0.15517214 +H 11.36575020 11.35463820 14.96551380 -0.12311792 0.19131870 4.80436108 +H 7.84529320 10.40870920 11.79178760 -1.75902830 1.24019471 0.43430050 +H 8.51807860 8.90466920 11.91390960 -0.39334950 -2.63150100 1.05311490 +H 8.64018600 9.72562520 10.49961920 -0.05774576 -0.48463224 -5.46710386 +H 10.01237060 9.29697280 14.96641340 0.03886829 0.27926517 1.60913175 +O 9.99194840 9.28236600 14.02536340 -0.10534023 -1.51298433 -1.53186616 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_2-butanol perturbation=5.0 energy=-203.92499024 stress="-0.0022648132876811984 -0.0016296477904516433 0.00013935594684218725 -0.0016296477904516433 -0.0018401824503766972 -2.201206754745326e-05 0.00013935594684218725 -2.201206754745326e-05 -0.001547216778610979" free_energy=-203.92499024 pbc="T T T" +C 9.29828340 10.63488300 8.09056340 -2.52849364 0.63306174 -0.66826775 +C 8.88469600 9.33502280 8.21947980 -2.01813823 -3.22240787 0.35805388 +C 11.62555540 9.86550540 8.45856200 -2.80818277 2.86997132 -0.62203889 +C 10.58241300 10.87674380 8.21037140 5.65379561 0.11595542 0.61664574 +C 9.79238680 8.30490780 8.44182720 1.64842983 1.61605034 0.00006231 +C 11.19345180 8.61786880 8.55772440 -2.05482890 -3.68294150 0.14146327 +C 8.31348660 11.72876220 7.80581880 1.15928699 -0.87207371 1.69049567 +C 7.38693560 8.96003060 8.15927700 3.46220135 -1.80962552 -1.70334713 +C 12.99436280 10.20932560 8.61758600 2.90111884 0.22904426 1.32605116 +C 10.57475980 10.26763240 12.84554920 2.11260273 -1.18067512 -0.16538370 +C 9.44920160 9.79403060 12.07222260 -2.06745618 0.77960122 -3.42653572 +C 11.40882960 9.05247760 13.34946440 3.31211969 4.12133697 -4.29755356 +C 8.55804920 10.95867780 11.44043940 -0.49632771 -3.84468621 3.72857738 +H 10.99957160 11.87443540 8.12674900 -0.16108084 0.52585676 -0.10366452 +H 9.49547040 7.28892180 8.53773100 -0.47226119 -0.89962528 0.07157734 +H 11.87933780 7.77406620 8.73072640 -0.01456873 0.21239734 -0.02177864 +H 8.82144080 12.64384640 7.76207600 0.83875514 1.68087164 -0.30305596 +H 7.76541860 11.57342200 6.94437420 -1.28259234 -0.40423268 -2.12876073 +H 7.63733280 11.80965940 8.62601740 -0.95726682 0.06153694 0.87987237 +H 6.86728220 9.43366100 8.86778680 -2.21343755 2.01729972 3.12419682 +H 6.98443200 9.24601040 7.23198100 -0.74586972 0.48492614 -1.65970229 +H 7.23409520 7.88572200 8.26134980 0.08822585 -0.25775465 0.08786912 +H 13.36736820 10.99214060 8.01075220 0.10453302 1.28523192 -1.10480276 +H 13.29263560 10.55091880 9.63278000 -0.43070353 -0.08005524 0.08482823 +H 13.71019980 9.40313140 8.42784960 -0.16962935 -0.52374917 -0.08278379 +H 11.19834300 10.84394680 12.14503180 0.39944733 0.35924675 0.00853040 +H 9.72179140 9.16674480 11.19670800 0.60046584 0.20113283 0.32623489 +H 8.82329200 9.14399780 12.61713360 -1.10579901 -0.82579832 1.22602461 +H 10.88615920 8.47586000 13.91224560 -3.64438931 -3.89773119 3.85676765 +H 11.82226760 8.47625400 12.50114060 -0.19384369 0.10253382 0.01385264 +H 12.26844080 9.42032380 13.88865740 0.59959633 0.19362942 0.51773818 +H 9.08517740 11.56771960 10.86638740 2.49749872 2.85844098 -2.69020871 +H 8.12264120 11.45048420 12.26690600 -0.47136323 1.20089073 1.10610466 +H 7.73723240 10.54276500 10.93449900 -1.16196665 -0.79723299 -1.17774546 +H 10.80841800 11.35529800 14.34550960 6.53854964 2.94347251 4.36672843 +O 10.13186700 11.05770640 13.90512000 -6.91842750 -2.19389932 -3.37604513 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=5.0 energy=-137.19045935 stress="-0.0009591109307491401 -0.000576931518036042 0.00018355784635850804 -0.000576931518036042 -0.0017124479438665394 -2.2107300493695983e-05 0.00018355784635850804 -2.2107300493695983e-05 -0.002205815485083878" free_energy=-137.19045935 pbc="T T T" +C 9.27988220 10.76968800 9.60233580 1.20657370 4.82993439 -0.36141374 +C 8.84718100 9.53648860 9.59891000 -1.71127188 -6.87645085 -0.23168387 +C 11.68613620 10.02640020 9.60146320 -8.32090651 -1.94839835 -0.09737280 +C 10.65912420 11.04825120 9.60680420 0.56436103 -4.41753829 0.02364421 +C 9.75503980 8.38031520 9.58482680 3.31256905 7.67323229 0.16682489 +C 11.17293980 8.65546700 9.58551280 -4.31447404 4.42205563 0.07841948 +C 8.28673840 11.96113320 9.54878460 2.62489270 -2.36077881 2.57699023 +C 7.33769900 9.19063860 9.56930300 4.18139716 -0.72242674 1.38580125 +C 13.00928300 10.28891700 9.61920660 5.19914643 3.57294039 0.60056296 +H 10.99554520 11.99610400 9.62090840 1.01893470 3.60307500 -0.01905149 +H 9.43237760 7.45817080 9.57715440 -1.88284360 -4.90446730 -0.06091555 +H 11.81431420 7.90216800 9.57632940 3.02492026 -3.51766165 -0.06201932 +H 8.81293040 12.84961380 9.60978660 1.25336053 2.11286767 -0.20328488 +H 7.68271880 11.93576340 8.74735980 -2.28927731 -0.12172878 -3.13871926 +H 7.70919300 11.94096920 10.43848760 -1.04241905 -0.12691003 1.08980737 +H 6.88362800 9.57510440 10.39834220 -1.45283078 1.32228084 2.58427339 +H 6.88738140 9.56907320 8.76975400 -2.02458201 1.75263468 -3.75793896 +H 7.17519700 8.15829640 9.60109600 -0.12015340 -1.94753298 -0.08475449 +H 13.32312240 11.23320820 9.09220480 -0.40707017 -0.38612762 0.23003521 +H 13.44418540 10.43072760 10.62091960 -0.12973496 0.03877220 0.38441700 +H 13.61966380 9.56220940 9.20774580 1.29020126 -1.98015610 -1.09772515 +H 9.32338340 9.64347580 12.96180840 -0.64781197 -0.61580476 0.24128287 +H 10.18011920 10.32781180 12.06943020 3.02957813 0.79941411 -13.96806019 +O 10.01589140 10.28970160 12.86843620 -2.36255925 -0.20122493 13.72088086 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=5.0 energy=-139.03272443 stress="-0.0008658539838805767 0.000386984126438203 -0.00012181499684007873 0.000386984126438203 -0.0013760012044734488 -0.0001151422868147247 -0.00012181499684007873 -0.0001151422868147247 -0.00107843007916147" free_energy=-139.03272443 pbc="T T T" +C 9.37681220 10.82835180 9.58508020 -3.86671708 -1.62538247 -0.01610005 +C 8.86072140 9.44872020 9.58928160 -2.38735066 3.04068482 0.04132413 +C 11.65407320 10.02785640 9.57380240 0.25704328 -3.23863158 0.30476965 +C 10.71911680 11.00873520 9.57838340 -0.64505428 1.21479605 -0.01490161 +C 9.74838300 8.46447160 9.58141140 3.64218108 -1.55600433 -0.08214506 +C 11.15871200 8.68185280 9.57126400 -1.18268738 2.68553476 -0.00748122 +C 8.33795200 11.98527200 9.59354340 0.44390686 -3.49744915 -0.51003924 +C 7.34276160 9.09231440 9.60283340 2.57760454 4.71599934 0.13338781 +C 13.11235500 10.32604000 9.65068240 -2.49590707 0.88507312 -1.94796934 +H 11.00014640 12.01915360 9.58899780 0.88025524 1.66920874 0.00388943 +H 9.43566200 7.45053520 9.58269000 -0.45977319 -1.13234394 0.00966518 +H 11.83915960 7.88520720 9.56713900 0.96102676 -1.34498381 0.00596066 +H 8.81598520 12.87735960 9.59644780 1.61117999 3.13376105 -0.01102377 +H 7.68177980 11.93941740 8.73530080 -0.25331843 -0.10795919 -0.65528891 +H 7.69363740 11.93826280 10.43813640 -0.63752236 -0.17475163 1.16644804 +H 6.88809720 9.57796280 10.44819540 -0.40709281 0.11435332 0.86657917 +H 6.88486260 9.57962160 8.76767400 -0.54536816 0.20377788 -1.02427412 +H 7.17450380 8.11001120 9.60318680 -0.63302721 -4.13747938 0.00028988 +H 13.32237600 11.21151140 9.09389700 0.29905162 1.10561432 -0.42664251 +H 13.44646800 10.43198260 10.59920800 1.11143386 0.45063890 3.39685187 +H 13.63338340 9.57697620 9.19567340 1.73902779 -2.38488697 -1.27682994 +H 10.78506860 10.16992460 13.00864220 3.50935853 0.28885731 0.76572227 +H 9.81835500 10.08283360 11.92223140 -0.41817119 -0.07986293 -4.48110030 +O 9.89598980 10.09428600 12.82177680 -3.10007974 -0.22856420 3.75890799 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=5.0 energy=-137.2619542 stress="-1.6416498442516784e-05 -0.0001906610457512925 -0.00039790208003514523 -0.0001906610457512925 -0.0017349987972062665 -0.0004512823683814424 -0.00039790208003514523 -0.0004512823683814424 -0.0024294587434788763" free_energy=-137.2619542 pbc="T T T" +C 9.25310040 10.85523020 9.57317080 2.95984497 -3.36085839 0.08001358 +C 8.76177340 9.46625380 9.58294080 3.47956487 0.55870467 -0.44209199 +C 11.58908460 9.91991300 9.57414100 2.55624812 4.28778249 0.28712160 +C 10.70984020 11.01382660 9.57284840 -3.50880860 -0.97050733 -0.04758508 +C 9.75325580 8.38374820 9.58870920 1.38984850 6.83569092 -0.04448207 +C 11.17449820 8.65521120 9.58678260 -5.74651257 0.79912735 0.00996670 +C 8.33875200 11.98599540 9.58510520 -0.38909170 -3.47675562 0.40745169 +C 7.32084780 9.20549800 9.52614880 2.37575393 -3.16815626 5.60608879 +C 13.10963200 10.31883220 9.65138440 -3.41506568 -1.49120163 -6.30555815 +H 11.00949260 12.03806340 9.55094580 0.80010820 0.72682204 0.02200926 +H 9.43754520 7.45657180 9.59645120 -1.72474460 -4.89557115 0.00722382 +H 11.81686240 7.90518040 9.58937320 2.96928193 -3.61992430 0.04219282 +H 8.80780120 12.84722480 9.58591420 2.48549689 4.61612164 0.00286911 +H 7.71456080 11.93093900 8.77079420 -1.78081360 0.02458189 -2.33967697 +H 7.71326200 11.92579380 10.41637880 -1.35620223 -0.00150459 1.86333508 +H 6.87811020 9.58658260 10.45635240 -0.37271544 0.25013727 0.01753505 +H 6.86666820 9.56816440 8.75656300 -2.95602647 2.39730003 -4.98970982 +H 7.18062540 8.11803520 9.59889720 -0.29199880 -0.06864603 -0.26785343 +H 13.32470940 11.21829100 9.08090740 -0.12432466 0.39995753 -0.15461003 +H 13.41280780 10.42126000 10.55333180 2.02215668 0.73422076 6.45331195 +H 13.66211500 9.52537640 9.17515940 0.60115897 -0.55582397 -0.23244857 +H 9.96997540 9.45014140 12.03875520 0.79128691 -6.62381328 -12.30286509 +H 9.89775180 10.75037160 12.55084940 -0.00900849 0.85815642 0.04836247 +O 9.92391140 9.82107300 12.76743260 -0.75543712 5.74415953 12.27939929 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=5.0 energy=-136.93987971 stress="-0.0018625350109714946 -0.000555446714455016 -0.0003805487872464155 -0.000555446714455016 -0.0016797877181956194 0.00014773271368908995 -0.0003805487872464155 0.00014773271368908995 -0.0008704125012782112" free_energy=-136.93987971 pbc="T T T" +C 9.41951100 10.83304760 9.62183800 -4.02855345 -0.21460154 -0.12083082 +C 8.87312260 9.46913620 9.59220340 0.41345223 -0.31334260 -0.25232962 +C 11.70335220 10.02333720 9.58804300 -1.61282258 2.18539840 0.01472153 +C 10.73032220 11.09838940 9.60723600 1.05451883 -5.32503054 0.02055802 +C 9.77365780 8.36112380 9.58048000 2.91466795 8.65721387 0.07098872 +C 11.20786400 8.78472820 9.57014620 -2.28579054 -5.26809774 0.03265233 +C 8.39564300 12.04763260 9.64655620 -2.00779363 -6.90926864 -0.00807380 +C 7.34809320 9.22210960 9.55046280 5.65012094 -2.19756564 3.89838058 +C 13.13946800 10.29185640 9.60875060 -1.31352700 0.68468053 2.23843066 +H 11.04216460 12.02620360 9.61640860 1.73026222 4.95838083 0.05361733 +H 9.45232700 7.43403880 9.55354600 -1.31780609 -4.74673061 -0.12530664 +H 11.86848120 7.87773820 9.55176460 -0.00292619 0.85687753 0.00935739 +H 8.86449840 12.89455140 9.62515000 2.76793166 5.23533607 -0.08901445 +H 7.69399080 11.94086860 8.80973020 0.09659854 0.17298056 -0.27699308 +H 7.75282880 11.93976680 10.52414860 0.03460714 0.20858653 0.37457378 +H 6.94354640 9.53451940 10.44167680 -1.27309126 1.25300716 2.33904820 +H 6.89686060 9.60214480 8.80442880 -3.27175115 3.00823101 -5.62042537 +H 7.20765140 8.18551680 9.57927360 -0.32013139 -1.97890259 -0.28002845 +H 13.34944800 11.16565640 9.11081740 0.66545472 2.39942458 -1.38865547 +H 13.48341500 10.43469100 10.63029260 0.23871779 0.01079319 0.51619671 +H 13.67193580 9.53933980 9.19168660 1.87791496 -2.64881015 -1.37151097 +H 9.82603760 10.00254040 11.99199000 -0.48583592 -0.05051651 -0.91253637 +H 10.67376200 10.04195800 13.08225140 16.37338816 0.14793930 3.30690667 +O 9.88399800 10.03517120 12.94707520 -15.89760593 -0.12598299 -2.42972689 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=5.0 energy=-138.46236543 stress="-0.0010736112284181949 -0.0005980660481249235 -0.00021565926347587858 -0.0005980660481249235 -0.001794852110976453 0.00016568483558788427 -0.00021565926347587858 0.00016568483558788427 -0.0011245297282520426" free_energy=-138.46236543 pbc="T T T" +C 9.27389340 10.73931740 9.63281320 0.62220600 3.59883431 0.01435790 +C 8.79168080 9.45714920 9.64774860 1.10277048 -1.56521995 0.16844408 +C 11.56684260 10.05296360 9.62975280 3.92070731 -1.91055371 -0.15601499 +C 10.65815120 11.02759980 9.62577380 -2.79243724 -1.34916429 0.00221964 +C 9.75530840 8.39376700 9.66715300 1.89730432 4.30451383 -0.11467113 +C 11.16333500 8.74010160 9.65171700 -2.94181352 -2.36408364 0.06505974 +C 8.36287180 12.02465220 9.63065640 0.57215459 -5.82507053 0.34971614 +C 7.34314260 9.17972280 9.65856960 0.16325451 0.00366636 -0.77483856 +C 13.10871500 10.31576400 9.61086040 -3.08173674 -4.90198431 1.11049163 +H 11.00990420 11.97874740 9.62445780 0.69214617 3.22839104 -0.03724554 +H 9.42513920 7.42395980 9.68122900 -0.68003673 -2.59745292 0.05362466 +H 11.82095480 7.87017760 9.65639840 0.44751411 0.24818150 -0.01151504 +H 8.85078360 12.88127000 9.62140100 2.54790058 4.00797702 -0.01951719 +H 7.74149180 11.91862280 8.82410100 -1.80119909 0.09686892 -2.54218064 +H 7.73756640 11.92937820 10.44771620 -1.48316774 0.16703762 2.20213355 +H 6.84510280 9.61464880 10.49521940 -0.55611201 0.48081396 0.93191998 +H 6.87932080 9.57107240 8.75583060 -0.31807702 0.23245301 -0.35634594 +H 7.17495040 8.12582840 9.66021300 -0.31214758 -1.07275099 0.09864817 +H 13.30432640 11.12231860 9.11232280 1.32002516 5.02027947 -3.11655503 +H 13.44606080 10.41425960 10.58434480 0.80346234 0.36209145 2.37134377 +H 13.66356260 9.47158220 9.19220040 -0.11030412 -0.16054975 -0.23495628 +H 9.71194260 9.63949880 12.02181360 -0.59111770 -0.53688679 -3.06870753 +H 10.63776840 9.88519600 13.04993880 7.96500398 0.98262877 1.48471964 +O 9.78878660 9.78621320 12.92865800 -7.38630008 -0.45002038 1.57986899 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=5.0 energy=-137.57711071 stress="-0.0007445656518220492 -0.00011379280388510835 0.00014190870535014613 -0.00011379280388510835 -0.003198495442681721 8.48969634397002e-05 0.00014190870535014613 8.48969634397002e-05 -0.0012910148376570295" free_energy=-137.57711071 pbc="T T T" +C 9.24511040 10.76762580 9.61578060 0.52690608 6.31681071 0.26262575 +C 8.82531600 9.54813140 9.61394700 -2.98016057 -6.53987561 -0.32562642 +C 11.54718920 10.10989880 9.62979560 1.87755662 -3.80264564 -0.41405265 +C 10.60345380 11.07512960 9.61775360 0.47202424 -0.50180577 0.07264877 +C 9.72699040 8.41053940 9.61941760 1.07409186 6.32377234 -0.03179612 +C 11.05836100 8.72620140 9.61548880 0.11281359 2.53837328 0.18586704 +C 8.27524880 11.99167820 9.65845880 2.12458014 -2.54707033 -2.44901714 +C 7.31031960 9.22892940 9.57351300 3.79076188 -0.84219999 4.36864395 +C 13.13107740 10.29490100 9.62636660 -7.99166140 5.84885774 3.15387973 +H 10.97285540 12.04951660 9.61543420 0.19620352 2.10076208 -0.01686731 +H 9.42131380 7.47571780 9.61711920 -1.72851370 -4.53705897 -0.03082477 +H 11.77528460 7.97860400 9.62574900 1.52214066 -1.67817819 -0.00595858 +H 8.78882500 12.89550100 9.62172640 1.22563272 1.76588084 0.10016419 +H 7.66571760 11.96490120 8.78328300 -0.84886085 -0.03696948 -0.91834772 +H 7.67718060 11.95568020 10.46798740 -2.23194819 -0.12792683 3.05166091 +H 6.86510040 9.58828200 10.49267000 -0.40671068 0.38127534 0.46630557 +H 6.85169820 9.62368820 8.80860060 -2.56505530 2.28845599 -4.37748948 +H 7.17507120 8.18771480 9.59875240 -0.26178792 -1.74060280 -0.18325103 +H 13.29432280 11.22307640 9.18174140 0.61989679 1.78707979 -1.20109686 +H 13.39972680 10.44516500 10.61541120 0.81252743 0.05110469 2.38771889 +H 13.62153580 9.62044720 9.23387180 4.65049973 -7.02712738 -4.09586739 +H 10.00908200 9.34576900 12.05370120 -0.08077214 -1.45287687 -1.33528981 +H 10.15931760 10.62317900 12.56474280 1.37347577 7.23149202 -2.07390759 +O 10.00048480 9.82308060 12.86693540 -1.28364029 -5.79952693 3.40987806 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=5.0 energy=-138.23477944 stress="-0.000921851842565596 0.00023145595509615867 -2.2240993619172405e-07 0.00023145595509615867 -0.0007442562102826061 -0.0003453514567724243 -2.2240993619172405e-07 -0.0003453514567724243 -0.0018043871833284464" free_energy=-138.23477944 pbc="T T T" +C 9.35427240 10.81383040 9.56835080 -4.42730684 -1.80763344 -0.41591262 +C 8.87539020 9.41649040 9.58416800 -2.10898209 2.23625162 0.34311848 +C 11.59887100 10.03044240 9.56925660 2.00071614 -1.17733438 0.56426889 +C 10.66288960 11.04040200 9.55881560 1.00356986 -0.49336322 -0.02856487 +C 9.74244000 8.36087020 9.59165280 3.53540647 5.18364155 -0.11202043 +C 11.15588100 8.72530140 9.58717840 -1.30996482 -1.96764728 -0.06077804 +C 8.27803120 11.95068060 9.52511300 5.73743209 -0.95630875 2.31741889 +C 7.32450920 9.19827860 9.64625860 5.18251601 -3.36528021 -5.30719385 +C 13.12400520 10.31905560 9.67486520 -3.04262503 -0.28090328 -6.03446210 +H 11.00267140 12.00753700 9.55561940 0.92373458 2.67854146 -0.03213627 +H 9.42636260 7.42020980 9.60382860 -1.21245691 -4.15705986 0.08133590 +H 11.84800660 7.86915360 9.60098000 0.13089531 0.37223022 0.00824980 +H 8.83142140 12.87246720 9.58106200 0.24699132 0.82998009 -0.24529532 +H 7.68505800 11.93519780 8.74331200 -2.97306160 -0.23611770 -4.20699228 +H 7.73027280 11.92309780 10.38878140 -1.80480734 -0.21964482 2.47888672 +H 6.89224600 9.56444760 10.40868000 -3.10376372 2.86728683 5.91519149 +H 6.87065460 9.56543220 8.76053380 -0.59459196 0.69560963 -1.12965156 +H 7.18053760 8.12355660 9.59974280 -0.29141336 -0.50112984 0.21813157 +H 13.33013580 11.22443560 9.07431060 0.11378063 0.01359466 0.29606400 +H 13.42922540 10.42858100 10.59292320 1.70773825 0.67621005 5.35321139 +H 13.66471640 9.51878800 9.17672400 0.26507641 -0.37963364 0.00007749 +H 10.26770760 9.54833600 12.00690520 0.66423412 -0.57455009 -2.03185663 +H 9.16389600 10.04525380 12.81631540 -5.17194634 1.61165989 -0.29462427 +O 10.01267260 9.78330880 12.87473260 4.52882883 -1.04839949 2.32353364 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=5.0 energy=-137.80980424 stress="-0.0008529558178908113 0.0005268129799438401 -0.0002909382361148482 0.0005268129799438401 -0.0012436549342513038 0.00013072711040772666 -0.0002909382361148482 0.00013072711040772666 -0.0017397768784119313" free_energy=-137.80980424 pbc="T T T" +C 9.23256280 10.87537120 9.57522760 5.55147830 -3.90550432 -0.07349339 +C 8.88642520 9.41306140 9.57713380 -5.03487864 8.02968869 0.07594070 +C 11.70567440 10.02009980 9.56888420 -4.52281663 -1.66515922 0.35574812 +C 10.68252440 11.05852380 9.56290960 -1.33960163 -2.03379749 0.04301080 +C 9.73722700 8.47407780 9.57720720 6.79436795 -4.18531875 -0.08167905 +C 11.17110920 8.66362440 9.57511380 -2.91249928 5.92221587 -0.03079918 +C 8.36477600 12.01556800 9.59071460 -2.28953399 -3.48630676 -0.05190656 +C 7.43766580 9.17919040 9.60068780 -1.36186180 -0.86510952 -0.16559351 +C 13.12770700 10.32060200 9.66774720 -1.55608056 -2.49457130 -3.87426936 +H 11.02050020 12.05112620 9.56239720 0.62967896 1.71102938 0.01380676 +H 9.43933520 7.45040940 9.57915580 -0.53091207 -0.91886451 0.00864036 +H 11.80371900 7.90405560 9.56506820 2.79186267 -3.68264705 -0.00849665 +H 8.83698360 12.88237820 9.58221260 2.31192790 4.14894872 -0.02696826 +H 7.70204820 11.93176200 8.76785020 -1.00351430 0.22961534 -1.33744081 +H 7.71831400 11.93664240 10.42521540 -0.96289640 0.20335990 1.39858126 +H 6.89082280 9.57934440 10.44388940 0.06752007 0.45902365 0.82230646 +H 6.86694500 9.57066080 8.76172940 0.12295135 0.39191377 -0.68058916 +H 7.18247020 8.12781660 9.60767580 0.03579737 -0.76090007 0.01363187 +H 13.31616040 11.15169920 9.10819760 0.82794557 2.78912133 -1.49698636 +H 13.43296440 10.43464440 10.58958480 1.77103486 0.63421497 5.10921345 +H 13.66392720 9.51977140 9.17715040 0.59401498 -0.52981593 -0.01662164 +H 10.68826660 9.34126120 12.97105900 1.72961620 -1.07950628 0.43219314 +H 9.79405240 9.85532260 11.98423420 -1.27898731 0.37342464 -8.97454282 +O 9.90558640 9.83016040 12.83271660 -0.43461355 0.71494495 8.54631383 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=5.0 energy=-137.64874737 stress="-0.0010124283421325032 -0.0008093956391352681 0.0004273688313202979 -0.0008093956391352681 -0.0023354866132871237 0.00010758821328570469 0.0004273688313202979 0.00010758821328570469 -0.0021195688951598513" free_energy=-137.64874737 pbc="T T T" +C 9.28890960 10.78529700 9.57383420 0.99905834 5.10891146 0.14893778 +C 8.86315100 9.55529500 9.57046900 -0.80411577 -7.15497102 0.02591222 +C 11.58719840 9.92220420 9.57339860 1.13788830 5.27766300 -0.09396788 +C 10.66839620 11.04516000 9.56621980 -0.45845150 -5.64264362 0.04671481 +C 9.85403960 8.44870780 9.56267100 -4.29096906 -0.07465831 -0.03543820 +C 11.18309120 8.64012400 9.55604800 -2.75329010 2.40454403 0.05486379 +C 8.30345420 11.95884400 9.62560240 2.90616560 -2.34047968 -4.66077949 +C 7.37280180 9.17398340 9.59570100 3.48640066 1.22340550 0.50172563 +C 13.05082100 10.29844980 9.60020460 -1.36677170 -0.37214231 2.50454359 +H 10.99796800 11.98890400 9.56506420 1.50112159 3.65045653 0.01246596 +H 9.43034580 7.42032860 9.57151240 0.21226435 0.50864401 -0.01933842 +H 11.82423900 7.89899720 9.55878300 3.31662852 -3.89665871 0.00419162 +H 8.82059320 12.84293940 9.59340680 1.40117073 2.52346983 0.04519753 +H 7.67867620 11.93443700 8.74190520 -0.46648534 -0.03458760 -0.49592989 +H 7.73356120 11.91998500 10.40629460 -3.55708394 -0.26525677 4.95612126 +H 6.90276300 9.57202320 10.42312100 -1.09608026 1.05690555 2.23455260 +H 6.88514000 9.55067520 8.78900520 -1.53279207 1.43524417 -2.83464880 +H 7.18801300 8.17417780 9.59140580 -0.15437595 -3.29051165 0.08107224 +H 13.30996560 11.16817120 9.10748280 0.19140896 2.22818229 -1.31176944 +H 13.45302620 10.43011520 10.62656460 -0.31984882 -0.05598077 0.03015264 +H 13.63214600 9.55700140 9.19972940 1.64922561 -2.29222572 -1.23789031 +H 9.99503940 10.01489960 11.94108740 0.89196377 0.41306740 -11.81610962 +H 10.70254380 10.36908260 13.11606300 1.12695860 0.56198743 0.70820946 +O 9.91714640 9.97693020 12.77031080 -2.01999051 -0.97236502 11.15121094 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_h2o perturbation=5.0 energy=-138.6241363 stress="-0.0005981140640546289 -0.0005179766695045261 0.00036891143106611486 -0.0005179766695045261 -0.0026667447424533032 -6.322175638127998e-05 0.00036891143106611486 -6.322175638127998e-05 -0.0013475073796308389" free_energy=-138.6241363 pbc="T T T" +C 9.28268300 10.77691960 9.57206460 -2.04854335 2.23567901 -0.10353667 +C 8.83124580 9.48713420 9.58250080 -2.16909026 -1.56842146 0.53300802 +C 11.61496140 9.99030960 9.57223120 0.28780886 4.51068745 -0.22328227 +C 10.57923880 11.02694580 9.55672280 5.70624641 0.81588164 0.01543847 +C 9.74581720 8.47541840 9.58620220 2.16444281 0.72643394 -0.02992603 +C 11.16552400 8.75708980 9.57979640 -3.15486872 -2.80096697 -0.01042734 +C 8.33677200 11.94618540 9.58508740 0.80764407 -0.97637067 -2.29974650 +C 7.32474120 9.20245600 9.66716980 3.81048961 -0.62338966 -4.16737234 +C 13.10608980 10.36065680 9.58220560 -3.16580229 -4.68860721 1.94014462 +H 11.02086760 12.06656680 9.54814780 -0.80728620 -0.72370961 -0.01282384 +H 9.44285300 7.46778440 9.59355840 -0.47687807 -1.40796533 0.04675334 +H 11.79971220 7.92154640 9.58986740 1.13075997 -1.28046103 -0.00434719 +H 8.82769440 12.88094040 9.58236300 0.92668855 1.22066633 -0.08876485 +H 7.66153120 11.93614720 8.72808780 -0.17073316 -0.08039888 -0.38162394 +H 7.73569340 11.93535820 10.40374720 -2.02344674 -0.16240895 2.81900254 +H 6.88377220 9.58632320 10.45103340 -2.31860616 2.16796485 4.34703077 +H 6.87285860 9.57252960 8.76982420 -0.62984364 0.61575051 -0.77737064 +H 7.18639540 8.17582660 9.61446380 -0.39916424 -2.32761027 0.19848176 +H 13.31621180 11.17697060 9.10520320 1.12374776 5.06829901 -2.95118270 +H 13.42838700 10.42756280 10.57764860 0.58877666 0.33315443 1.85895259 +H 13.64843840 9.54853400 9.17304520 0.80270906 -1.03965748 -0.71462600 +H 10.34917940 10.68150740 12.60011420 2.12346395 3.88645333 -0.71603512 +H 9.82000020 9.52076680 12.01959720 -0.71368082 -2.44573507 -4.05906624 +O 9.92083080 9.91826580 12.82210960 -1.39483406 -1.45526790 4.78131956 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=5.0 energy=-177.42998902 stress="-0.0015705338645770359 -0.00024723451513242807 -0.0011092333560032935 -0.00024723451513242807 -0.004535050852490882 -0.0006317978160825751 -0.0011092333560032935 -0.0006317978160825751 -0.0015368928481620746" free_energy=-177.42998902 pbc="T T T" +C 9.42024080 10.74369640 11.91031580 2.27831445 4.88832496 -1.07939626 +C 9.02660440 9.45431000 12.02991380 -3.83084798 3.91585986 -0.10259162 +C 11.72775860 10.06117840 11.84488640 3.25866127 -4.72127260 0.22396830 +C 10.84168900 11.07196980 11.80859460 -4.41429024 -3.81195378 0.63494030 +C 9.87982180 8.50252440 12.06791720 7.55907065 -5.68489229 0.15675997 +C 11.34524580 8.63446860 11.98198420 -9.33379876 10.94363298 -0.30184427 +C 8.43360360 11.96907060 11.75102540 6.30627859 -1.42469880 9.09575097 +C 7.60055440 9.23532880 12.09253060 -2.41436734 -0.16580629 -1.07160466 +C 13.25999880 10.27827520 11.75963740 -3.05612498 -1.20490904 -0.11938470 +C 10.61735240 9.71241900 7.34776680 -4.65024625 -3.53026996 -0.49228235 +C 9.63321660 9.62991660 8.51535160 0.52477414 -1.29555872 -1.97032090 +H 11.17213860 12.00562480 11.72500840 1.12833179 4.13682865 -0.42554342 +H 9.56935680 7.48002980 12.16031700 -0.56222706 -0.75256713 0.07958365 +H 11.93364100 7.92779520 11.99204160 6.04959814 -7.20018367 0.12955420 +H 8.99216600 12.87997480 11.78107800 0.64484535 0.78605953 -0.25691603 +H 7.90505040 11.91914180 11.00627700 -5.90651120 -0.65658280 -8.16042226 +H 7.83636260 12.00896760 12.67528120 -0.38661330 -0.04902701 -0.14397829 +H 7.06315240 9.70242900 12.88873080 -0.12500715 0.85843457 1.08964301 +H 6.99647900 9.55255780 11.20657840 0.62451492 0.06242149 0.01892497 +H 7.33043080 8.22177540 12.20920920 -0.11344432 -1.75473018 0.10201017 +H 13.44456260 11.14195720 11.25945600 0.73818017 2.87529265 -1.84532455 +H 13.66199940 10.40678600 12.69592100 1.02489011 0.21663138 2.72451537 +H 13.78169320 9.49006740 11.29136120 0.52508427 -1.25810024 -0.75136246 +H 10.97524320 8.73299600 7.12620240 0.73190603 -1.00626925 -0.07322535 +H 11.33356280 10.37874040 7.46570000 3.36125162 3.38543614 0.43414082 +H 9.21573380 10.54746020 8.69723000 -1.19283211 2.66649755 0.48711590 +H 8.82844880 8.91743740 8.35833060 -0.16914362 -0.37217160 -0.26903370 +H 10.14917540 9.34918400 9.37171800 1.12913097 -0.68707276 1.88190171 +N 9.78405100 10.04102680 6.07409120 7.96684078 8.72870644 8.72315165 +O 9.25915360 9.25299280 5.52566020 -7.53797357 -11.69605987 -7.73581436 +O 9.79361500 11.22575660 5.83589380 -0.15824539 3.80799977 -0.98291579 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=5.0 energy=-179.28325399 stress="-0.0016687711986865612 0.0005282481463107367 0.00037398863659663756 0.0005282481463107367 -0.002495539710224687 -0.000781320476000295 0.00037398863659663756 -0.000781320476000295 -0.0008541915118675536" free_energy=-179.28325399 pbc="T T T" +C 9.52990700 10.74628600 11.48959660 1.84858114 2.70128078 0.21637653 +C 9.07422580 9.48654680 11.41420060 -2.37620641 -3.77014826 -0.05852425 +C 11.88043180 9.89231180 11.50903680 -1.59045058 -1.02161510 -0.25140570 +C 10.92660400 10.95606260 11.53320880 -0.26129295 -4.03605393 -0.15063372 +C 9.94286640 8.38231880 11.37796520 1.96772381 0.01616353 0.02667118 +C 11.36048900 8.55835000 11.42436880 -2.42715015 3.05836572 0.08772230 +C 8.62380040 11.95714140 11.52399340 -0.49972246 -2.76912780 0.91799003 +C 7.55153680 9.15228460 11.40543320 4.46858801 -0.13093528 -2.70342485 +C 13.36834060 10.08580880 11.55966120 -5.54002124 7.70658031 2.46896454 +C 9.48376660 9.47020520 7.03803000 -5.77276519 3.68221904 1.18720591 +C 8.36828320 9.89578820 5.99273720 5.14147791 3.27472609 2.42318360 +H 11.27397080 11.90047900 11.57352060 1.22912868 3.44655344 0.13821319 +H 9.59530620 7.34182860 11.31851360 -0.30721409 0.30458630 0.01433768 +H 12.01492440 7.75645800 11.40058620 1.28307964 -1.78859055 -0.06934703 +H 9.14047000 12.84645980 11.58530700 1.28196471 2.14056731 0.21704277 +H 8.02058620 11.95095920 10.66241880 -0.96929719 0.19511863 -1.55683836 +H 7.92002640 11.85204220 12.35412780 -0.10343696 0.20120799 0.36119116 +H 7.12082020 9.45146700 12.22964840 -2.40831263 1.69850930 4.71157609 +H 7.10664200 9.64672260 10.61349680 -1.18585632 1.28453172 -1.93970650 +H 7.37008820 8.13887160 11.26763380 -0.14713076 -2.21256001 -0.19886778 +H 13.59678700 10.96453120 10.97132260 0.41666601 0.34518767 -0.59578461 +H 13.60837400 10.40303640 12.56142660 0.46661147 -0.04020875 0.85659127 +H 13.85714460 9.34623200 11.29779020 4.82584646 -7.33609880 -2.59072888 +H 10.22124520 8.92342140 6.67318920 3.62755759 -2.29605771 -1.64559540 +H 8.96315760 8.98930940 7.85261260 -0.09884029 -0.69886368 0.51806122 +H 7.66365740 10.51504960 6.43172500 -1.65201593 1.13047523 1.23731574 +H 8.86703000 10.51891000 5.26036860 0.15163068 0.11234788 -0.70876304 +H 7.97337280 9.10737780 5.58961080 -2.41161362 -4.75005069 -2.50921702 +N 10.04565620 10.71880460 7.77048680 -1.82394866 -3.97126034 -2.92921366 +O 11.19629680 10.62770760 7.95610540 6.48254020 -0.21225658 1.32498107 +O 9.35872600 11.62403700 8.07026820 -3.61612089 3.73540655 1.20062653 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=5.0 energy=-180.43572968 stress="-0.0017050627343669202 0.00023726159467374498 9.569243366155602e-05 0.00023726159467374498 -0.002035294216421511 0.0002572092705947941 9.569243366155602e-05 0.0002572092705947941 -0.0008289198536281625" free_energy=-180.43572968 pbc="T T T" +C 9.49089620 10.82247520 11.59742800 2.89898326 -3.62679827 0.30389108 +C 9.11504060 9.39153140 11.71080900 -2.00105500 4.26136050 -0.41997010 +C 11.79565280 10.04844680 11.64116180 4.83589902 -1.55462301 0.13108453 +C 10.91060000 11.02705000 11.58216400 -4.61231400 1.52180589 -0.10270195 +C 10.03111000 8.41174840 11.77583440 2.45683423 0.98771174 0.01759690 +C 11.41797480 8.75615080 11.74693320 -3.07204559 -1.80266450 0.08452336 +C 8.53762820 11.90346040 11.47193780 0.21470269 0.52031071 1.36668998 +C 7.64744080 9.13997480 11.68616700 -0.10501498 0.30606811 0.75467601 +C 13.33604100 10.32552580 11.60842220 -2.87269132 -1.92989188 3.17163015 +C 9.66780000 9.73676800 6.17566860 -0.29256699 -0.89138968 0.73677448 +C 8.68079300 10.72518140 5.71524060 1.16803569 0.05945757 0.05627567 +H 11.23813580 12.01196420 11.49424640 0.67183670 1.97534212 -0.18001668 +H 9.68299980 7.42274420 11.83304180 -0.20304363 -1.61429402 0.10800362 +H 12.04022540 7.91125860 11.78368200 1.51945902 -0.85993935 0.04208473 +H 9.05603980 12.84638000 11.43243980 0.28826940 0.74264772 -0.11761515 +H 7.94018620 11.80132820 10.61727280 -1.18529357 -0.15433507 -1.58662462 +H 7.87651740 11.94096760 12.33889940 -0.39122390 0.03496449 0.27095576 +H 7.07101200 9.63715520 12.47772340 0.19797716 0.30942093 0.26406909 +H 7.15379680 9.42823120 10.78202700 -0.20129147 0.45022468 -1.11115318 +H 7.42500300 8.11735060 11.81234880 -0.23414518 -1.74357718 0.16549208 +H 13.53196260 11.14636660 11.08294940 0.95305400 3.69438772 -2.34348668 +H 13.71612660 10.45355520 12.63116120 -0.05849304 0.19132351 0.17390831 +H 13.86538860 9.51517260 11.22782720 0.92614767 -1.72911439 -0.99944179 +H 10.64894900 9.81983360 5.83159960 1.75454701 0.56512266 -1.05403549 +H 9.37586140 8.72505700 5.99960380 -0.56260211 -1.08470046 -0.43563130 +H 7.74605260 10.58393340 6.15066700 -1.85273677 -0.28302452 0.83020988 +H 9.04780880 11.69610820 5.91156800 0.32034143 1.52708570 0.40424405 +H 8.63103500 10.63958660 4.67596540 -0.40958176 -0.14689913 -2.07003675 +N 9.82926520 9.75457740 7.63304320 -0.43955274 0.38126924 0.11558122 +O 10.89772980 9.93813940 8.14196780 4.13900151 0.54637996 0.30845693 +O 8.85773280 9.62141560 8.32793020 -3.85143676 -0.65363178 1.11456585 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=5.0 energy=-179.81825544 stress="-0.0022580418806720367 7.673742607641477e-05 -0.0002981664903844789 7.673742607641477e-05 -0.0024104204367129413 -0.00013951727112856396 -0.0002981664903844789 -0.00013951727112856396 -0.0008276215323488512" free_energy=-179.81825544 pbc="T T T" +C 9.50957980 10.83244880 11.71725960 -4.40248424 0.55640306 0.70807552 +C 8.95683060 9.56958540 11.48078180 0.34105366 -0.53125120 -0.25277425 +C 11.70391420 10.04188120 11.28091860 3.00862121 -1.06269864 -0.53921459 +C 10.83454160 11.02305960 11.62579400 -0.14287962 1.45997017 0.33375562 +C 9.81279420 8.57986220 11.12216780 3.63930868 -2.19332060 -0.90261987 +C 11.25856280 8.76047040 11.00629180 -6.15056883 4.81828091 1.97512463 +C 8.44147720 11.93164560 12.08938140 4.83416266 -1.83853482 3.33691409 +C 7.54162040 9.21701080 11.54216940 -0.91433667 0.21534124 1.94715787 +C 13.21098440 10.35582660 11.20797280 -3.54963053 0.92504898 3.27229576 +C 9.70443260 10.84992060 7.20295760 -0.69425460 -0.50873375 1.44267925 +C 8.47220880 11.15152200 8.07662460 3.26026543 -2.54502931 -0.23428344 +H 11.13622680 12.01746260 11.84158680 0.87540439 1.06010111 0.15116870 +H 9.50673340 7.55068200 10.87871720 -0.45115321 0.32066967 0.13297919 +H 11.86817540 8.06147980 10.73591840 3.54550161 -4.45556834 -1.67015637 +H 8.98199640 12.83418580 12.27004540 0.38728635 1.12598603 0.17745027 +H 7.77938600 12.07761340 11.38188120 -3.51763964 0.65248409 -3.91868252 +H 7.91713400 11.68795180 13.01667680 -0.07313376 -0.23845583 0.18955662 +H 7.07175220 9.37677060 12.53614800 0.30311028 0.08092776 0.03478387 +H 6.92688140 9.77397460 10.91006400 -1.09762365 1.50691563 -1.45474984 +H 7.28599540 8.21589540 11.29551380 0.30005194 -1.38292368 -0.29511560 +H 13.36392560 11.29622020 10.82081420 0.39717613 2.46771356 -1.20087286 +H 13.62812800 10.38745480 12.20903060 0.22280921 -0.13900913 0.57185556 +H 13.68852180 9.67678800 10.67557660 2.41159253 -3.33967255 -2.63705114 +H 10.45503600 11.58951520 7.25631060 0.98283794 1.14109314 0.08306795 +H 9.40505680 10.70808860 6.20385180 -0.33413781 -0.25015785 -1.66271299 +H 7.80037720 10.35849960 8.03019440 -1.43710564 -1.60868708 -0.25310346 +H 8.78197540 11.22364560 9.07551800 0.49117642 0.31806444 1.79880798 +H 8.03682920 12.00179760 7.77989000 -1.72930626 3.50102859 -1.26891775 +N 10.44658780 9.53254420 7.55884560 -7.50693227 2.35281478 -0.40079257 +O 11.58991000 9.52731080 7.55430380 8.56598676 0.03031033 -0.03651798 +O 9.70378640 8.60434180 7.78105240 -1.56515848 -2.43911072 0.57189236 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=5.0 energy=-179.88957605 stress="-0.0017351832899745183 -0.0004799111471343722 0.00014555159335901354 -0.0004799111471343722 -0.0025489336050608788 0.000474529437098125 0.00014555159335901354 0.000474529437098125 -0.0016998540077560968" free_energy=-179.88957605 pbc="T T T" +C 9.42473660 10.81684820 11.78005320 -0.09966964 5.84365362 1.74884099 +C 8.95589540 9.61792680 11.54484880 -4.45598391 -1.98538033 0.06474204 +C 11.69908840 10.11426900 11.40003060 -1.69338513 -2.47472104 -0.59806189 +C 10.76994780 11.09272180 11.71016520 1.28091542 -0.53052387 -0.20351998 +C 9.78306660 8.62794680 11.24790280 2.63730136 -4.29416059 -1.41629616 +C 11.14386260 8.79972980 11.14208660 1.17506520 2.60265583 0.56728880 +C 8.47948880 12.00071980 12.19153520 2.23486151 -1.70071014 -5.04321384 +C 7.48130900 9.31714940 11.59561300 0.85136896 2.21281376 1.55888516 +C 13.13337580 10.33105420 11.34025260 1.43043753 0.79351497 -1.73214613 +C 8.94706560 9.75981320 7.98471500 1.32780136 4.99277672 -5.12600350 +C 9.01047340 11.30063000 8.19383240 -3.56596392 -3.82681604 -0.97241997 +H 11.19548180 12.04746700 11.89369140 -0.03044023 1.30751625 0.31099313 +H 9.47141280 7.58778420 11.01228840 -0.42018054 0.56300840 0.21891760 +H 11.84930780 8.04418740 10.87624480 0.23757925 -0.90003971 -0.23422624 +H 9.03004660 12.87189260 12.27774120 1.40105300 1.94743106 0.54893435 +H 7.82392420 12.20182480 11.33784620 -0.47908272 -0.08042380 -0.06230005 +H 7.94417440 11.81429880 12.99871560 -2.63932523 -0.96295378 3.96639777 +H 7.04702160 9.53482920 12.57852920 -0.00198325 0.12033815 0.22269052 +H 6.93523260 9.90323620 10.90657960 -0.78711865 1.02011527 -1.05492577 +H 7.26504800 8.34496440 11.39357680 -0.45634202 -3.20687249 -0.66417566 +H 13.43361220 11.29251480 10.87865840 -0.33919336 0.01160544 -0.03410098 +H 13.60900760 10.36388380 12.27287600 0.59313340 0.05073055 2.07576858 +H 13.73693800 9.59029480 10.79750680 -0.43918499 -0.33674530 -0.24058037 +H 8.19709180 9.49867420 7.26924300 -0.90176010 -0.24744952 -0.57249432 +H 8.84405940 9.26200020 8.79693380 -0.66642817 -3.43577904 5.55687103 +H 9.73322340 11.53359200 8.81677900 3.72250960 1.25471450 3.25340360 +H 9.09990620 11.79382840 7.30811420 0.45445788 1.41954599 -2.77747674 +H 8.06072440 11.56871480 8.60161940 -0.93244420 0.42217294 0.63973543 +N 10.20433600 9.26680740 7.32338720 -2.34426941 -0.32601145 1.90767954 +O 10.90316900 9.99813000 6.72076200 2.61509176 3.92005428 -2.60517434 +O 10.43262360 8.09995320 7.45157340 0.29117924 -4.17406063 0.69596740 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=5.0 energy=-178.8269119 stress="-0.0018069980814939127 0.0003427699124243768 0.00026102502344041195 0.0003427699124243768 -0.0030562742374526603 -0.000449557402504322 0.00026102502344041195 -0.000449557402504322 -0.0013256777763611715" free_energy=-178.8269119 pbc="T T T" +C 9.44852440 10.85602100 11.69453540 5.68301321 -3.62680476 0.68312788 +C 9.09208700 9.40516140 11.75547080 -1.32663577 5.26764231 -0.33560447 +C 11.81016360 9.93599240 11.89718460 -0.65501299 4.18913882 -0.36577143 +C 10.91611860 11.11587960 11.77660980 -4.39780943 -10.23302286 0.40323732 +C 10.01237360 8.42589200 11.87397420 -4.57460596 -0.61214777 -0.23834441 +C 11.26686900 8.65742820 11.93958980 7.39900780 1.46538277 0.36616460 +C 8.58026920 11.97245400 11.54719140 -2.63501811 -3.44295638 0.83352880 +C 7.65807400 9.16530120 11.68554100 -0.65707110 0.33068057 -2.25388162 +C 13.30754740 10.29892880 11.94400260 -3.74566576 0.09166645 -0.94064455 +C 9.44504180 9.46200700 7.99383700 1.39573535 4.82184012 0.15864291 +C 10.86100160 9.92334520 8.41476760 -1.92326929 0.53137856 -2.62418505 +H 11.22974700 12.00979180 11.73394920 2.64154848 6.76484652 -0.30364899 +H 9.64639960 7.45717780 11.90883320 -0.74535659 -2.17512110 0.08278672 +H 12.01374540 7.87871100 12.02485540 0.08995488 -0.60234399 0.03463833 +H 9.03443980 12.83636720 11.59511340 2.54411278 4.73334558 0.34522482 +H 8.07777060 11.89793540 10.64637500 -1.35394830 0.01264956 -2.40733866 +H 7.79910560 11.91711700 12.27579340 -0.89839685 0.21658727 0.90244538 +H 7.05894260 9.57080940 12.43105120 -0.92156544 1.26238989 2.00293068 +H 7.13760560 9.53088260 10.76172180 0.57825186 0.10787766 0.10566695 +H 7.39877780 8.16288140 11.69510860 -0.31101611 -2.60314913 0.04861398 +H 13.54108740 11.19472180 11.43438380 0.08824879 1.21753486 -0.78269737 +H 13.61162600 10.38939860 12.90460220 1.04276302 0.42606419 3.48587590 +H 13.83094700 9.53670840 11.54375020 2.14591316 -2.77852225 -1.62287344 +H 8.72507000 9.87663440 8.65360540 -0.92421201 0.39296295 0.81283952 +H 9.36783120 8.48423620 7.93516580 -0.32182403 -5.04877048 -0.35571607 +H 11.54294400 9.60142740 7.66447000 0.96153991 -0.50296135 -0.72408814 +H 10.90460500 10.99481520 8.44062180 -0.02519070 0.87805857 0.21882797 +H 11.09859440 9.53187360 9.32808740 0.68241027 -1.09814976 2.61534311 +N 9.09408840 10.02197380 6.61914940 2.12505794 -3.24314216 3.03855337 +O 8.48313220 11.01333420 6.56891840 -3.47736316 5.57371079 -0.03567034 +O 9.51273840 9.41439920 5.68016760 1.51640416 -2.31666543 -3.14798368 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=5.0 energy=-178.58935753 stress="-0.0016361647873073247 0.001339811954644645 4.664129349402625e-05 0.001339811954644645 -0.0035454268251421985 0.00015686035904987285 4.664129349402625e-05 0.00015686035904987285 -0.0017367861719331363" free_energy=-178.58935753 pbc="T T T" +C 9.45894400 10.85106760 11.39304280 1.84226580 -4.46741449 0.06037391 +C 9.00692280 9.44108020 11.39488740 1.73119822 2.03037939 0.24496311 +C 11.78165900 10.06825380 11.46178740 3.66065177 -4.17825828 -0.22227144 +C 10.87224600 11.03038820 11.44518620 -3.45303520 1.23101258 -0.09403199 +C 9.98925280 8.41162420 11.41202300 1.03134869 4.39251074 0.06570637 +C 11.37250340 8.71934300 11.43329360 -2.78690011 1.21853400 0.01471594 +C 8.50903980 11.92725340 11.28159600 3.46173632 0.35152381 3.01488717 +C 7.54885740 9.17050140 11.38158140 3.12159898 -1.44225228 -3.75071668 +C 13.33751720 10.26471600 11.46899980 -4.09291271 0.54953156 0.51151468 +C 10.14996620 10.63752000 6.98538780 -1.73073925 -0.84735909 -0.35685700 +C 10.53981020 11.69908660 7.94594780 3.00929649 -3.05398938 -3.06865121 +H 11.21038320 12.00985600 11.45545980 0.69734150 2.31614190 -0.02215938 +H 9.66791440 7.45601640 11.38546660 -1.01400151 -3.40592917 -0.05605834 +H 12.02736600 7.90878780 11.42982140 1.47354301 -1.24372985 -0.01667369 +H 9.01988920 12.84231940 11.33104020 0.80837023 1.75688368 -0.10131947 +H 7.99250100 11.87609860 10.46576960 -3.37545379 -0.30156150 -5.20809002 +H 7.87821500 11.91995260 12.08672020 -2.14182209 -0.02126203 2.33505518 +H 7.05751980 9.60613780 12.10362480 -2.75471552 2.47872463 4.13535994 +H 7.15343420 9.48185700 10.43568540 -0.52845533 0.47982648 -0.90992903 +H 7.40820300 8.13699400 11.39784120 -0.50203992 -2.07908821 0.26378959 +H 13.53286960 11.16428660 11.01905300 0.78379517 2.51731733 -1.52620211 +H 13.64255740 10.38948960 12.44662660 0.85230157 0.10986187 2.58346133 +H 13.88275280 9.51657780 11.03581580 1.21665163 -2.28057755 -1.34741673 +H 10.91684340 10.09854660 6.49301200 1.49139897 -0.29149149 -0.47647044 +H 9.45734560 10.98600440 6.21181920 -0.21079279 0.06279082 0.05920394 +H 9.79139660 12.11004560 8.39285620 -4.86906553 2.61311129 2.84249643 +H 11.21282340 11.28738460 8.61008120 1.53234335 -0.88393887 2.02704373 +H 11.08801120 12.38837580 7.39976280 1.11098619 1.90183244 -1.19025097 +N 9.39296180 9.46607180 7.70872200 -7.97991257 15.57157514 -3.20521990 +O 9.89528380 8.53003860 7.92871260 7.47193865 -14.51013011 3.32467766 +O 8.21009460 9.82947640 8.01996160 0.14307977 -0.57457538 0.06906942 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=5.0 energy=-178.74443529 stress="-0.0009200276741424289 -0.0005495824171746647 -0.0002290342870043707 -0.0005495824171746647 -0.004771374622969408 -0.0001758099864541476 -0.0002290342870043707 -0.0001758099864541476 -0.0011438706733124739" free_energy=-178.74443529 pbc="T T T" +C 9.52821360 10.75095900 11.28926340 1.34524839 4.68288815 0.20030034 +C 9.05021020 9.49595060 11.24125380 2.21589823 -4.19129372 -0.18701354 +C 11.86181980 9.94926120 11.24795100 3.48993019 13.03848051 0.37154025 +C 10.88710060 11.06671360 11.29509620 0.31228755 -4.90809295 -0.17676975 +C 10.02628600 8.43099940 11.19087540 0.87629776 5.22935694 0.25979574 +C 11.43694880 8.80160820 11.20252200 -4.89547085 -11.29099830 -0.47162399 +C 8.60679220 11.95293920 11.32544740 -0.60610186 -1.97133738 1.48020549 +C 7.63719440 9.19776660 11.22597160 0.47491649 1.09740987 -0.25990582 +C 13.38148420 10.40697420 11.27532960 -2.67607498 -4.86777612 2.20194370 +C 10.35901020 10.21753560 7.69297480 0.27017836 -2.53159581 -1.15248811 +C 11.00165860 8.96835740 7.05246500 -0.53376710 0.97895366 5.04575316 +H 11.26274700 12.01830740 11.32331800 0.67695390 2.60929348 0.09859098 +H 9.70141760 7.46855680 11.15597000 -0.72011587 -2.96308318 -0.13467443 +H 12.08874640 7.93005700 11.16315380 0.42198665 -0.15015084 -0.01922348 +H 9.07154260 12.87844540 11.32091820 1.47938963 1.89700039 0.07070181 +H 7.96064740 11.96188700 10.50561460 -1.37250500 -0.13412180 -1.70070821 +H 7.95060280 11.94229780 12.21001960 -0.01867644 -0.11564695 0.12716385 +H 7.13498100 9.64148900 12.02087960 -1.09378875 1.02929159 1.82741389 +H 7.16920000 9.55373300 10.35911100 -0.85288256 0.74878496 -1.73587796 +H 7.45529560 8.19933040 11.26523760 -0.53145389 -3.30712166 0.13678309 +H 13.60042400 11.24927740 10.79437160 0.65355017 3.70735429 -2.14762015 +H 13.69182940 10.45328660 12.31388440 0.14602768 0.29691520 0.51218012 +H 13.92434720 9.56918980 10.87104740 0.69398353 -0.41495145 -0.48933399 +H 10.60009280 11.06254880 7.16677740 0.52918253 2.47378740 -1.64700359 +H 10.73194140 10.37410740 8.64396480 0.71384773 0.23858514 2.50147639 +H 10.81714980 8.10466460 7.69746820 -0.07038939 -0.16563571 -0.01507427 +H 10.63841380 8.80291560 6.15436940 -1.90356952 -0.92780656 -4.63759920 +H 12.03842400 9.10356440 6.99832740 1.90013302 0.39973884 -0.07176462 +N 8.86833600 10.23304180 7.82760400 7.32366599 -12.54234806 -2.50603086 +O 8.35961180 11.18940880 8.00944720 -7.17849528 13.12656386 2.54103300 +O 8.36264760 9.10325860 7.73264280 -1.07018630 -1.07244378 -0.02216983 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=5.0 energy=-180.0449314 stress="-0.0013492395731755271 0.0006100300536853271 -0.00016785070166965702 0.0006100300536853271 -0.0014802365414718203 -0.00012804072743089175 -0.00016785070166965702 -0.00012804072743089175 -0.001467739105333973" free_energy=-180.0449314 pbc="T T T" +C 9.38682320 10.78941720 11.81374960 3.63169504 -2.27867290 -0.13655807 +C 8.99999460 9.45556720 11.70584160 -2.19283272 -1.29086787 -0.04899726 +C 11.82967540 9.97465340 11.62601480 -3.64022508 -1.78290324 0.09310873 +C 10.82763900 10.96610720 11.76286800 -0.99244499 0.03012715 0.04417230 +C 9.89863380 8.41173620 11.57746000 3.01278890 0.35621887 -0.11016156 +C 11.31866260 8.61562900 11.53130160 -3.92638116 5.58762696 0.68894789 +C 8.43737860 11.85798560 11.98427360 1.61537601 1.12829621 -2.55067427 +C 7.50135360 9.04222080 11.69262080 2.97680887 5.47018446 -0.96475859 +C 13.25156900 10.27398920 11.62743440 -1.29582507 -0.40652898 -3.75295282 +C 9.40134920 10.04857320 8.27453860 5.63656862 0.79697704 -1.17806981 +C 9.88600020 11.49615040 8.22712120 0.25360324 -1.47657495 0.28003159 +H 11.14710620 11.98924480 11.83402760 0.38671636 0.78035479 0.06871211 +H 9.59702700 7.38699420 11.49809980 -0.60223507 -0.60707180 -0.04524860 +H 11.95829500 7.87807600 11.42857680 3.10728332 -3.93726373 -0.51678902 +H 8.96044980 12.79327620 11.97364780 0.34336149 0.98026359 0.24273054 +H 7.78607640 11.89773740 11.13729100 -0.95494759 0.02331750 -0.83085171 +H 7.88073620 11.77687220 12.81977040 -2.10151463 -0.28797508 3.14232502 +H 7.02560240 9.46923520 12.50582380 -1.21205067 0.91861341 2.08038784 +H 7.02808860 9.48977160 10.84042960 -0.48178472 0.33944811 -0.93082225 +H 7.34157500 8.08732240 11.68091480 -0.66886133 -5.91148307 -0.08043307 +H 13.42745680 11.16838040 11.08242700 0.36600552 1.24274167 -0.57260803 +H 13.61223740 10.37142060 12.53922960 1.89206115 0.52395145 4.65150650 +H 13.78628420 9.50508720 11.11888720 0.70212140 -0.89781462 -0.46421142 +H 8.42920260 9.93943340 8.44210220 -4.28656465 -0.48449198 0.71112735 +H 10.05483260 9.49837480 8.94275140 -0.10981943 -0.31746332 0.54453277 +H 10.93394640 11.61996240 8.02964840 0.85778078 -0.34443331 -0.15785431 +H 9.36765680 12.04681340 7.52084640 -1.31517194 1.21821759 -1.75070078 +H 9.70339300 11.93502780 9.15708740 -0.33874529 0.81937745 1.85357419 +N 9.72590120 9.46438640 6.91050620 -1.69716927 0.75917467 1.93711909 +O 8.84004100 9.52664000 6.09903660 -2.70378508 0.36695527 -2.17954226 +O 10.79748120 8.99438320 6.68987600 3.73818798 -1.31830133 -0.06704207 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_nitroethane perturbation=5.0 energy=-179.88302402 stress="-0.000880310935566986 -0.0002979637287190154 0.0002595520959433039 -0.0002979637287190154 -0.002768501788389097 0.00011418796006937714 0.0002595520959433039 0.00011418796006937714 -0.001036518863426421" free_energy=-179.88302402 pbc="T T T" +C 9.64239000 10.82998400 11.32427560 -3.87272445 -0.98343235 -0.25899281 +C 9.18195140 9.42423460 11.29196680 -1.74798865 3.54794759 -0.07062724 +C 11.90372900 9.95344320 11.44283980 1.62190630 2.27030541 -0.10772178 +C 10.93903920 11.05076380 11.39377080 3.83320563 -2.65682973 0.19324059 +C 10.12929440 8.46154340 11.33924300 -1.50114447 -1.73254056 -0.10590107 +C 11.48266780 8.66427140 11.41332340 -3.13165058 4.17610888 -0.08778325 +C 8.67340760 12.04328560 11.28694020 0.02882852 -4.31576056 -1.42738479 +C 7.65370120 9.18093700 11.20602120 2.98711485 2.90450354 0.96040879 +C 13.44533580 10.23889900 11.50907860 -4.52080505 2.64959638 3.59048640 +C 10.27515040 10.63047660 7.49596220 -0.26646054 -1.22920975 2.78590834 +C 11.40248020 9.65470300 7.81011100 -1.00941231 2.90499621 -4.99964293 +H 11.31191160 12.01839340 11.41391380 0.85596405 2.03547033 0.04156106 +H 9.72683260 7.46228720 11.29708940 0.05343890 -0.77978896 0.00766070 +H 12.09263400 7.91430820 11.43709800 3.80723965 -4.53787076 0.14384188 +H 9.16090900 12.93114080 11.26352980 1.64794691 2.88991795 -0.10793845 +H 7.99861240 11.92888180 10.44084700 -0.10105328 0.17777240 -0.54427355 +H 8.04655740 11.97129820 12.10794460 -1.40229716 0.08883031 2.12109633 +H 7.13057060 9.58545800 12.04889800 -0.30003065 0.44159263 0.93132610 +H 7.21782780 9.61940440 10.36139760 -0.57480937 0.88838208 -1.70191872 +H 7.48233040 8.20551560 11.17550880 -0.87361111 -4.62271353 -0.14759981 +H 13.64330680 11.16815180 11.07008340 0.48186331 1.58436428 -1.12670306 +H 13.70302740 10.41675160 12.58741980 0.05226750 -0.40703556 -0.49254679 +H 13.98504060 9.51187140 11.12080620 2.67573052 -3.61421400 -1.86880033 +H 10.21485720 10.99237380 6.53660560 0.13918883 0.70551700 -2.75017726 +H 10.27298660 11.49392700 8.13891600 0.01070771 0.52271213 0.57042032 +H 11.38874420 9.32189300 8.72808820 -0.06298592 -1.78237663 5.02984621 +H 11.36134900 8.89268180 7.08346120 -0.04211695 -1.50225365 -0.79231808 +H 12.28677600 10.20125760 7.57275660 1.21495191 0.51990934 0.13733908 +N 8.88919140 10.00420060 7.72177700 0.80819346 5.51038783 0.02258626 +O 8.79937160 8.84459460 7.73041580 -0.53179906 -6.02237530 0.03192454 +O 7.95162020 10.80927460 7.87181540 -0.27965848 0.36808704 0.02268335 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=5.0 energy=-191.78089626 stress="-0.0006378095190839524 -8.494866810129903e-05 0.0004226976172338865 -8.494866810129903e-05 -0.002887500503964413 -0.0004120021047806816 0.0004226976172338865 -0.0004120021047806816 -0.0025399028528877658" free_energy=-191.78089626 pbc="T T T" +C 9.27807880 10.79929040 8.35295400 -0.42143923 -1.45633258 -0.29402830 +C 8.87310620 9.41677880 8.41271360 -1.60815211 0.91197823 -0.21625339 +C 11.59600520 9.96738080 8.68519280 0.97721982 4.12917652 -0.41826434 +C 10.61487660 11.03893880 8.47907540 1.92000657 -0.95090424 0.39895198 +C 9.79507460 8.44076380 8.58915420 2.15162274 -0.08910055 0.27124580 +C 11.19806460 8.68471060 8.73082500 -4.62358789 2.69049771 -0.69457672 +C 8.28488400 11.89030100 8.14023420 3.45332704 -0.21985978 2.75042447 +C 7.38724940 9.02903880 8.31666300 3.43855518 3.63735823 -0.06407518 +C 13.09217040 10.42341540 8.84005000 -3.85828323 -6.21346150 1.56996535 +C 9.22784120 9.87755380 12.94308100 1.31694940 1.66747711 -1.51357661 +C 10.78236080 10.09419000 12.78483540 -1.68912993 -6.28606115 0.71343418 +C 8.47376620 10.73051240 11.90482660 1.29840790 -1.11052151 1.48891615 +H 10.99097160 12.06544860 8.44458620 0.01298335 0.02085090 -0.02693199 +H 9.49820160 7.43145060 8.62851400 -0.62285367 -1.42263231 0.04355701 +H 11.84832740 7.96294740 8.86097620 3.22033725 -3.92130074 0.64451520 +H 8.79895860 12.82065640 8.15428800 0.55380624 1.18679994 -0.22702049 +H 7.76266920 11.79285120 7.30971040 -2.61777651 -0.51216954 -4.16772252 +H 7.64821200 11.92037020 8.95818800 -1.75219421 0.03054518 1.81373756 +H 6.88081880 9.49579920 9.08387100 -1.36686054 0.93995622 2.23814720 +H 6.97146800 9.45058220 7.46808960 -0.96106474 0.80422149 -2.27632956 +H 7.24510580 8.05492260 8.32470120 -0.64499008 -4.87785008 0.10785075 +H 13.36367040 11.16746440 8.30290200 1.58112477 5.21341754 -3.94508864 +H 13.26795980 10.62043520 9.83062060 0.44096544 0.76438302 2.87662515 +H 13.69546540 9.56346560 8.62626740 0.72236917 -0.67418569 -0.38655877 +H 8.94959400 8.84987360 12.85541900 -0.01227998 -1.12104673 -0.18736765 +H 8.96965980 10.18980400 13.91931420 -0.50346002 0.45666546 1.50567628 +H 11.03501000 11.05198360 12.82010220 1.09390275 4.46794740 0.20259115 +H 11.03650060 9.67023040 11.79222920 0.28533816 0.23963477 0.22693116 +H 8.69944020 11.74933160 12.01627820 0.50532347 1.80320662 0.21888761 +H 8.72951760 10.44471860 10.93208440 0.50878893 -0.56426337 -1.80501024 +H 7.44999100 10.63313660 12.02115820 -2.48640379 -0.28908491 0.23026418 +H 11.37819220 8.37673500 13.74625460 -0.38256577 -2.43080995 -0.24792516 +H 11.36447760 9.58604320 14.64253940 -2.61936860 3.67126549 10.74102754 +N 11.55601300 9.32424460 13.84507900 2.68938211 -0.49579720 -11.57201915 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=5.0 energy=-192.4758771 stress="-0.001985134222225695 0.0009782691431468927 -0.0007373425904880112 0.0009782691431468927 -0.0019540230018066187 0.0005429724280745166 -0.0007373425904880112 0.0005429724280745166 -0.001255215663424066" free_energy=-192.4758771 pbc="T T T" +C 9.17057400 10.83004000 8.33377560 3.03877240 -5.44085805 -0.49914115 +C 8.70695780 9.44320860 8.18703680 4.59027068 1.14685276 0.16171144 +C 11.53142500 10.03913960 8.28123300 0.21290264 -1.38016831 -0.17718668 +C 10.59730020 11.03008800 8.37095420 -2.01466624 0.70971609 0.02865637 +C 9.80225600 8.44896220 8.08366980 -5.07334395 0.29515258 -0.00105053 +C 11.11219300 8.68951740 8.11875080 -0.95577574 4.38232115 0.46709401 +C 8.26337360 11.86669600 8.42602580 -2.19196331 3.60198068 0.88127198 +C 7.29268160 9.09851160 8.13891360 2.05373161 -1.05429726 -0.52714219 +C 12.96776600 10.32327100 8.41670200 -1.17990405 1.47132334 -0.60814502 +C 9.46811000 9.87982180 13.69082640 4.73886877 -0.94553962 3.08474618 +C 10.77836720 10.06685000 12.86898960 -2.99122397 -2.51652331 -1.49950390 +C 9.61849980 10.62024520 15.06661240 -1.28050500 -3.04208888 -1.24638236 +H 10.92118260 12.06375980 8.48639360 0.16321806 0.19174878 0.03357477 +H 9.40500540 7.44060420 7.97135400 0.21050102 -0.39081363 -0.05695051 +H 11.76804740 7.94463220 8.04108900 2.87089092 -3.03619347 -0.29121378 +H 8.72370340 12.85476580 8.54423340 0.25230309 0.14889655 0.00831470 +H 7.61242820 11.97359900 7.57827240 -0.61186794 -0.06468505 -0.94692184 +H 7.56979820 11.79686520 9.27018740 -0.22064069 -0.22962616 0.37013640 +H 6.82014740 9.43369500 8.97002840 -1.73315136 1.02994600 3.06681397 +H 6.83720440 9.58742900 7.36076940 -1.39475522 1.25538312 -2.42136070 +H 7.13640220 8.05911280 8.04452920 -0.24669296 -1.51583928 -0.16635761 +H 13.25039320 11.27509120 8.01898920 0.09842290 1.06782602 -0.44375996 +H 13.27411960 10.33311340 9.40361040 0.52224126 0.01951067 2.65918145 +H 13.57462200 9.63931540 7.95870900 1.57127446 -2.20494157 -1.51480338 +H 8.66720640 10.18792480 13.18639100 -3.51223664 1.40822833 -2.24557107 +H 9.38080580 8.81288780 13.91161000 -0.23645035 -0.34067508 -0.08183959 +H 11.59968200 9.76876000 13.41908540 1.95138376 -0.91881614 1.45505149 +H 10.90947740 11.05672620 12.67283860 0.38918323 3.29189734 -0.68280227 +H 10.45629640 10.27771700 15.61532500 1.21561767 -0.57981603 0.60972474 +H 9.71361480 11.61722180 14.92327540 0.31408555 3.55245260 -0.48245140 +H 8.74917060 10.44057100 15.67469760 -0.69027204 -0.06418130 0.49811263 +H 10.21539580 9.68315480 10.98524420 -6.06345291 3.40072016 -6.01169898 +H 10.63600240 8.38495860 11.71236880 -0.18371558 -1.11201236 -0.01899167 +N 10.80194740 9.35448160 11.55890740 6.38694996 -2.13688065 6.59888443 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=5.0 energy=-192.53744256 stress="-0.0014176926691551934 -6.0709786135458765e-06 7.316349426037013e-05 -6.0709786135458765e-06 -0.0011573459666850733 1.027537774941423e-05 7.316349426037013e-05 1.027537774941423e-05 -0.0024334206724682225" free_energy=-192.53744256 pbc="T T T" +C 9.33467420 10.81996320 8.58880620 -2.23237475 -3.89779574 -0.01474529 +C 8.90690240 9.41339560 8.62092180 -3.28459863 2.84051736 -0.17607976 +C 11.70014780 10.08255660 8.81830660 -6.07579699 -2.34486229 -0.00662694 +C 10.62550220 11.07045420 8.67860660 5.56766055 -0.82040019 0.47935116 +C 9.78120540 8.38059980 8.71627860 1.31931637 4.93649346 -0.01607469 +C 11.09161040 8.71487560 8.83668040 5.45971077 1.62614034 0.17212272 +C 8.37644740 11.88670380 8.49669820 -2.06439859 0.50511237 -0.05350787 +C 7.35218560 9.17276920 8.57009720 5.00986773 -2.93029993 -2.00751161 +C 13.10160060 10.39397000 9.02443460 -0.53413780 -1.69341300 -3.98780884 +C 9.29612140 9.91266080 12.24793400 -1.94242193 -0.48320173 3.24499528 +C 10.59202000 9.98601640 12.89726880 2.52344966 -0.49877345 0.02650857 +C 8.58723080 8.61068260 12.54773880 -0.58491764 0.12281408 -1.58957709 +H 10.99005880 12.06620180 8.66859860 0.16754368 1.44238391 -0.06232069 +H 9.48475740 7.45334020 8.73722580 -1.66008016 -5.22518345 0.10880514 +H 11.88076420 7.92595460 8.92716960 -0.66007589 0.17404753 -0.01196979 +H 8.78714560 12.85004220 8.45357180 1.18776403 1.61313720 0.01848335 +H 7.72100040 11.87148460 7.63585380 -0.30118575 -0.45345509 -0.79334441 +H 7.65576640 11.94912180 9.30838400 -0.22093049 -0.30309272 0.69025743 +H 6.85626160 9.56942180 9.32360080 -2.34970573 1.98779184 3.86654186 +H 6.96555300 9.50131480 7.67339480 -0.99644069 1.13875726 -2.29072760 +H 7.23227500 8.09530900 8.53630420 -0.33787449 -0.53457599 0.29460708 +H 13.34812960 11.21394260 8.40384440 0.52545605 1.39037024 -0.70512485 +H 13.34328660 10.59230480 9.96570820 1.12834480 0.89387506 4.42234156 +H 13.70295400 9.56749020 8.64569520 0.35889832 -0.33446491 0.13740527 +H 8.68902520 10.74609880 12.61771040 -0.30616146 0.29999026 -0.03322168 +H 9.41108840 10.02710840 11.25864380 0.35926374 0.47290922 -4.03663886 +H 11.24871420 9.14395380 12.63328800 -0.20445847 -0.48831472 -0.31344581 +H 10.58613780 9.92242240 13.94882520 -0.67323998 -0.30596687 1.85206982 +H 9.15514900 7.75927960 12.20650340 0.50303863 -0.55117685 -0.33342904 +H 8.39563960 8.44921000 13.56548660 -0.22684269 -0.07575946 1.93960909 +H 7.61127120 8.54811500 12.04472800 -0.05154030 0.06191172 -0.11447007 +H 11.01452940 11.96789980 12.95397660 -0.94147911 1.67806128 1.10947119 +H 11.51080260 11.28412680 11.70937980 0.60379154 0.26717658 -3.66410817 +N 11.42097820 11.12962720 12.64776840 0.93455567 -0.51075330 1.84816355 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=5.0 energy=-192.23841646 stress="-0.0013942561706365402 -5.8328169807731605e-05 0.0004977676366303398 -5.8328169807731605e-05 -0.0030436830538477424 -0.0005430741334657228 0.0004977676366303398 -0.0005430741334657228 -0.002028438911046679" free_energy=-192.23841646 pbc="T T T" +C 9.29845520 10.81358420 8.54750140 4.79126811 -0.71082688 0.16334459 +C 8.90810420 9.49955900 8.48892340 2.62318263 -2.86338054 0.09768925 +C 11.68609680 10.05691860 8.70640740 0.17123221 5.45760628 0.53103944 +C 10.72470360 11.13050920 8.64795960 -2.68324011 -7.06848369 -0.31403755 +C 9.92088280 8.44398080 8.53613400 -1.53931030 3.88031208 -0.11165064 +C 11.24868440 8.81964500 8.64040520 -0.53507264 -5.45756053 -0.13330600 +C 8.37054680 11.85629760 8.53795480 -2.93633115 1.26363419 0.47428304 +C 7.52933660 9.11439900 8.41537980 -1.90616678 -0.97502491 -1.13808995 +C 13.13459740 10.41483580 8.93143920 -2.63415910 -1.20581112 -7.57152873 +C 10.33051200 9.74963820 13.41721580 1.42991078 3.91319098 -2.82825187 +C 9.48705660 10.15188140 12.19052940 1.39268022 -0.38315965 0.71127199 +C 11.40522640 10.82870800 13.75710460 -3.21990866 -1.84622724 0.52201244 +H 10.99884320 12.06581560 8.68903820 1.58032964 5.16603552 0.24742740 +H 9.56422260 7.46092120 8.48267240 -0.20561970 -1.64590590 -0.06574033 +H 11.93278840 7.93898700 8.67597500 0.09063390 0.68128844 0.03648312 +H 8.77100440 12.81105620 8.54334060 1.30285854 2.17109499 0.04650876 +H 7.70110320 11.86874700 7.70181440 -0.69208529 -0.29954859 -1.01917504 +H 7.69089520 11.85446360 9.39274200 -0.26263125 -0.27311288 0.48785716 +H 6.94982860 9.43250680 9.23220180 -0.74956671 0.74867121 1.77763799 +H 6.97430560 9.54729620 7.58623260 -0.00804348 0.39525826 -0.70432234 +H 7.28063840 8.04914720 8.34487520 0.59483530 -0.31391684 -0.03399854 +H 13.40385900 11.21374080 8.24216580 0.14379030 0.50730618 -0.03948038 +H 13.33907900 10.65400740 9.81667340 1.64719608 2.08828878 7.60055153 +H 13.71705280 9.60190600 8.62049420 1.23386024 -1.55371332 -0.31602133 +H 9.71559900 9.56006340 14.18515420 -2.46660110 -0.47446136 3.33911991 +H 10.81690040 8.88759460 13.21555240 1.73621534 -3.26730292 -0.86569212 +H 10.13415020 10.30994380 11.34252200 0.54384274 0.06963271 -0.62465970 +H 9.05803400 11.09590200 12.38137780 -0.75586527 1.63111163 0.39399471 +H 12.07777880 10.98793700 13.01101080 2.06542195 0.40467935 -2.41011192 +H 10.91166780 11.71325460 14.00593680 -0.94545953 2.02403706 0.20068832 +H 11.87357020 10.55478200 14.63587040 1.51640514 -0.78814437 2.02212115 +H 7.94370360 8.94068040 12.54745280 -1.86744952 -0.58896712 2.47827383 +H 8.81670160 8.46410700 11.42655580 1.76775944 -3.49867803 -2.13141646 +N 8.46902780 9.25378580 11.80394640 -1.22391197 2.81207822 -0.82282171 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=5.0 energy=-191.72919361 stress="-0.00021490472743765054 -0.00036245585066023206 -9.499028260942154e-05 -0.00036245585066023206 -0.0039321675639320385 -0.0002123747504380012 -9.499028260942154e-05 -0.0002123747504380012 -0.0016750283115852594" free_energy=-191.72919361 pbc="T T T" +C 9.29053800 10.75471760 8.63025460 1.67158813 6.24269899 0.05603841 +C 8.88802760 9.53149600 8.64825960 -2.21449647 -9.47275495 0.16761159 +C 11.61615860 9.94146120 8.59128100 1.24383788 5.07736566 0.10377530 +C 10.65420120 11.04541540 8.60559840 1.18445976 -2.78977213 -0.09442397 +C 9.79048640 8.35784720 8.62997020 3.36347859 8.23108031 -0.05894801 +C 11.23786640 8.66489440 8.60619700 -9.27035945 3.34829496 0.05142039 +C 8.29964980 11.91985540 8.66843700 0.79585236 -2.03083134 -1.15501344 +C 7.38300240 9.12978660 8.72475100 3.69226999 0.93714710 -2.99973431 +C 13.12684800 10.33332400 8.61947460 -2.88931761 -0.09772707 0.23918807 +C 10.60939780 9.80487620 13.13574460 1.73760732 3.10499324 -1.95096385 +C 9.43596520 10.08902100 12.30377400 -2.97637698 -1.04410457 -0.61438805 +C 11.90690800 9.92821620 12.27881920 -2.37242999 -1.37880369 2.90332425 +H 10.99881100 12.05580980 8.59091020 0.34777421 0.76107002 0.00100409 +H 9.49071960 7.42702740 8.62999000 -1.88414785 -4.82291335 0.03628992 +H 11.83255040 7.95043800 8.60397980 5.72292178 -6.59413181 -0.03951134 +H 8.78546660 12.83657960 8.62976420 1.15895412 1.94304755 0.02239352 +H 7.65539760 11.87738000 7.80877180 -0.64199851 -0.08263240 -0.66597446 +H 7.70259360 11.88037360 9.52235840 -1.23035080 -0.09427095 1.73639483 +H 6.97126660 9.49125060 9.54409580 -2.09509856 1.86628688 4.20492664 +H 6.86869880 9.53687500 7.89655880 -0.83332523 0.69187585 -1.25827074 +H 7.23513880 8.11424780 8.69403880 -0.10450589 -2.75238728 -0.03220992 +H 13.33182780 11.16236420 8.00031200 0.19877460 1.16789792 -1.08689198 +H 13.42135000 10.61799820 9.59513740 0.34693643 0.28745229 1.48831912 +H 13.70004760 9.52401920 8.32296000 1.43180181 -1.82566405 -0.70914506 +H 10.65225220 10.56087360 13.89414160 0.11307129 0.62400179 1.00674166 +H 10.53148860 8.90058940 13.58276960 -0.13405325 -3.24005905 1.53177055 +H 9.33080540 9.37672320 11.46300020 0.17662727 -0.16080617 0.16992710 +H 9.45031060 11.01772200 11.79216480 0.51773956 1.43601080 -0.47284514 +H 11.89210760 9.22707960 11.54324340 -0.10044093 -2.30961127 -2.48818116 +H 12.01592380 10.82688980 11.84304040 0.18672232 3.59607497 -1.53519830 +H 12.73723380 9.73622880 12.86168380 2.09675731 -0.39278930 1.50754501 +H 8.07121900 10.70986580 13.66626020 -0.08124714 3.76589282 4.05805669 +H 7.95385900 9.18338860 13.39688320 -0.31726903 -0.91491098 0.45185806 +N 8.07761260 10.08512420 12.98156460 1.15824295 -3.07702080 -4.57488548 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=5.0 energy=-192.73686598 stress="-0.002726551625637103 -0.0004482864440010184 0.00011529178344130784 -0.0004482864440010184 -0.001876943516064069 7.755959510753086e-05 0.00011529178344130784 7.755959510753086e-05 -0.0011653064623223343" free_energy=-192.73686598 pbc="T T T" +C 9.30614440 10.80737300 8.56857180 -5.01740138 -2.48154107 -0.09721661 +C 8.78474080 9.44821440 8.62104320 4.82802691 0.98283364 0.08395271 +C 11.58128900 10.08689760 8.72437180 -1.91999532 -2.93288314 -0.00831625 +C 10.59194700 11.05573260 8.61685500 4.67603307 1.19813690 0.18339765 +C 9.78568140 8.41769820 8.70346160 -2.02923399 5.62460624 -0.37013929 +C 11.07680540 8.72073420 8.74938140 4.63468468 1.66915812 0.20499182 +C 8.32081100 11.90060800 8.46835560 -1.07316299 -0.93114568 -1.12891623 +C 7.41245800 9.14575320 8.60271480 -1.75146487 0.53833004 -0.68529586 +C 12.99949240 10.35493340 8.87538040 1.34682417 -0.06962467 0.50401178 +C 9.49466740 10.25724620 13.03435740 -2.79187882 0.25774458 -0.33610212 +C 10.61792620 9.63622240 12.28595820 -4.62638944 -1.13885393 -1.03860571 +C 8.17157420 10.57961120 12.22955060 5.31768481 -1.45401463 -0.80436967 +H 10.97405860 12.07793440 8.59144080 -0.24143934 0.35696327 -0.03572315 +H 9.49740720 7.49202400 8.74265020 -1.79370153 -5.52010614 0.20669041 +H 11.86206220 7.93265540 8.84214180 -0.58354283 0.30131860 -0.07428263 +H 8.75462480 12.83731420 8.51233260 1.27787666 2.24909314 0.03980122 +H 7.72906900 11.88640340 7.53286880 0.13263199 -0.20258326 -0.04629383 +H 7.58352040 11.90259480 9.23712500 -0.85125968 -0.29690692 1.05277537 +H 6.86404660 9.57238380 9.39725140 -0.79130695 0.92308482 1.37190937 +H 6.89966360 9.47755740 7.71682420 -0.36906916 0.47604184 -0.89421183 +H 7.20998160 8.13271640 8.66065040 -0.25547326 -2.53601537 0.12364442 +H 13.34042320 11.19413740 8.32025520 0.19221050 1.18522910 -0.93485728 +H 13.30701500 10.61307620 9.88960340 -0.21666403 -0.00820500 0.66764534 +H 13.68971020 9.55381400 8.60430160 -0.20511839 -0.53214380 -0.18616010 +H 9.18276440 9.65720520 13.85877320 -0.15731033 -1.07736151 1.01645019 +H 9.77632340 11.15598420 13.49699460 0.90164686 1.78272406 0.71961434 +H 10.81562900 10.24033040 11.49118040 0.76224459 2.01842738 -2.78682922 +H 10.22886520 8.71841700 11.81367300 -0.00740086 -0.21677608 -0.10600275 +H 8.45297360 11.20762000 11.43457840 0.27322345 1.25654442 -1.34437737 +H 7.86009820 9.70317660 11.78327440 -1.03415047 -2.25966561 -1.05663378 +H 7.44120400 10.98753360 12.74780800 -3.49532231 2.04024019 2.88634180 +H 11.63293640 8.71647720 13.75168660 -0.15293291 0.10317114 -0.67445996 +H 12.16997720 10.16684740 13.40709880 0.16237498 0.55686666 -0.19001652 +N 11.73747880 9.37009020 12.94771200 4.85875615 -1.86268731 3.73758375 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=5.0 energy=-192.26490037 stress="-0.0006141985391776852 -0.0001761431145207234 -0.00013284993504256731 -0.0001761431145207234 -0.0014594090374583503 -0.00042428434616688675 -0.00013284993504256731 -0.00042428434616688675 -0.002521583786425952" free_energy=-192.26490037 pbc="T T T" +C 9.27260300 10.73907300 8.58791660 -0.29014015 0.37102656 0.32819196 +C 8.75656600 9.41508760 8.66694580 6.91873615 -0.35520020 0.04998513 +C 11.61573780 9.99663120 8.69550460 1.10873430 -0.12026821 0.31633435 +C 10.67132160 11.02125040 8.60215220 -2.29652988 -3.77399765 0.15706069 +C 9.79365160 8.35874000 8.73934120 1.27403629 4.31962298 -0.23135566 +C 11.22867820 8.64224960 8.75613840 -6.84119415 5.01713165 -0.44508294 +C 8.26126140 11.89936520 8.55175480 3.32189398 -2.20278677 -1.77091920 +C 7.40294260 9.10379100 8.66489580 -2.08125202 -0.52285506 0.36596240 +C 13.10547620 10.37167300 8.82041100 -2.41798765 -2.49106065 -5.15713280 +C 10.43128980 9.34306800 12.46120660 0.19777981 0.76691669 6.87204483 +C 9.62589500 10.58589760 12.75478280 -1.16297514 0.32449257 -0.32786443 +C 9.95163920 8.18829440 13.44870000 -0.03741525 1.33642935 -6.52552739 +H 10.94856740 11.99400580 8.54003980 1.05518544 3.10298988 -0.15003417 +H 9.48075020 7.38423200 8.78463480 -0.84390814 -2.65168713 0.12325844 +H 11.86184540 7.91445480 8.80983940 3.96794104 -4.44012838 0.35669648 +H 8.76433100 12.79797980 8.44197420 1.16088649 2.12496992 0.00482778 +H 7.68069620 11.80315040 7.69688160 -1.55300119 -0.29151360 -1.88670613 +H 7.66923400 11.92078680 9.35669100 -2.43105802 0.05866441 3.41375319 +H 6.88416620 9.53192200 9.48470800 -0.77379755 0.68787194 1.22980831 +H 6.90392320 9.45361720 7.80996660 -0.93783773 0.67835455 -1.62507707 +H 7.23122240 8.06781360 8.71841900 -0.28688577 -1.75175748 0.06305997 +H 13.33452660 11.17572940 8.16210680 0.27527126 1.04735538 -0.65197215 +H 13.35580120 10.59475040 9.73207120 1.43017115 1.37943911 5.51105074 +H 13.70334980 9.52184480 8.48151200 0.24458408 -0.18947924 0.03246868 +H 10.42744320 9.11413040 11.49859420 -0.16237952 -1.35882592 -4.47462235 +H 11.45194280 9.58525560 12.79114400 0.38947913 -0.04633366 -0.34261801 +H 9.57197160 10.87772880 13.80852200 0.28630373 -0.39715128 0.40322125 +H 8.56612660 10.41467540 12.49218980 -0.12494688 -0.24990866 -0.02291158 +H 9.99492960 8.38158860 14.39898580 0.42378500 1.51640505 5.56156575 +H 8.96977360 7.95341300 13.15895380 -1.90477747 -0.38698089 -0.19371776 +H 10.49412360 7.35031280 13.20714700 1.62064267 -2.38137845 -0.32800270 +H 10.08593060 11.62040220 11.10410860 -0.02068644 -0.60816226 -3.08871065 +H 10.93188480 12.10324680 12.31430120 -0.20504928 -0.02054561 0.25237434 +N 9.98804440 11.78660500 12.04844820 0.69639169 1.50835104 2.18059071 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=5.0 energy=-192.04362632 stress="-0.0004217656163666822 -0.000432716175607298 0.0002701881642635938 -0.000432716175607298 -0.0033284189525479816 -0.0005001749430096291 0.0002701881642635938 -0.0005001749430096291 -0.0014362109521052875" free_energy=-192.04362632 pbc="T T T" +C 9.23929360 10.73177060 8.57761840 3.14187726 6.19228088 -0.22540842 +C 8.83718340 9.50878200 8.60454640 -2.70901326 -7.18780593 0.68553537 +C 11.69349920 10.04335940 8.58908960 -4.85588461 -1.49825159 -0.33491192 +C 10.66102020 11.02650940 8.55010740 -0.40284442 -2.92995286 0.15401095 +C 9.75683440 8.38377660 8.61160720 3.47984501 7.95255557 -0.18255126 +C 11.16143240 8.69183700 8.59969520 -3.27654476 3.08394706 -0.01563082 +C 8.26129240 11.92914800 8.57220200 2.05976702 -3.47480717 -0.35584854 +C 7.30905200 9.16371980 8.71879340 3.37596618 -2.10230882 -5.20164469 +C 13.10472760 10.30858860 8.63180220 -2.10190311 3.55494899 3.34471835 +C 9.71845000 10.04064660 13.37858640 -0.93282655 -0.47777714 2.78206844 +C 10.44542760 9.90257400 12.14801020 2.17253442 0.74625448 -1.52292691 +C 8.24822800 10.05123940 13.26173800 -1.51476735 1.68989827 -0.74136829 +H 10.94558540 12.01308260 8.52922660 0.66358514 2.63701199 -0.07083575 +H 9.46518540 7.46219700 8.62979660 -1.93843445 -5.57888848 0.11965138 +H 11.82196220 7.93620740 8.61774440 2.48353959 -2.98156687 0.05771541 +H 8.73021440 12.81957540 8.52132360 1.99271607 3.17077337 -0.04355412 +H 7.64492760 11.88192020 7.75237680 -1.76625952 -0.28961316 -2.32105379 +H 7.66441440 11.91510780 9.39617120 -1.88550572 -0.07516516 2.73637754 +H 6.88728500 9.54189940 9.52074720 -2.23230662 1.96836265 4.18570979 +H 6.82101860 9.53543460 7.79516960 -0.15228884 0.10753345 0.32581411 +H 7.19008120 8.06590180 8.66357160 -0.04919094 0.20851235 0.29699625 +H 13.29392120 11.21643860 8.14473580 0.62975400 1.61085216 -1.01687164 +H 13.35338200 10.49808660 9.69590800 0.26810205 -0.21309406 -0.06325983 +H 13.65655260 9.59143000 8.27367820 3.24076367 -4.17500245 -2.02400926 +H 9.95059660 9.25676300 14.11297380 0.38541825 -0.44236032 -0.04079805 +H 9.97080000 10.91979320 13.91936640 0.72486110 1.39438926 0.48258540 +H 10.16798640 10.69409200 11.45571860 -0.20171272 0.38244105 -0.37595531 +H 10.16319420 8.99475840 11.64767300 0.05628807 -0.85978537 -0.51438584 +H 7.85154920 10.85434300 12.60170620 0.36258163 0.03717943 0.03082974 +H 7.86263440 9.18513900 12.83034920 -0.61643202 -2.07090042 -1.04200003 +H 7.65642160 10.16127700 14.15795240 0.14152033 0.16098653 0.96541647 +H 12.20852580 9.20716820 12.77711220 1.33870092 -2.84182761 1.89105503 +H 12.22749880 10.74506540 12.70418280 1.33620096 4.14771207 2.25152263 +N 11.93707820 9.96916820 12.27434000 -3.21810676 -1.84653214 -4.21699241 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=5.0 energy=-191.94478469 stress="-0.001484454547097583 0.001255022051810981 -0.0004395375521385214 0.001255022051810981 -0.0037582084907676616 -8.521083020911348e-06 -0.0004395375521385214 -8.521083020911348e-06 -0.0009386671047846562" free_energy=-191.94478469 pbc="T T T" +C 9.28380400 10.61882040 8.20975620 2.34730344 4.71187634 -0.76052745 +C 8.87830880 9.34750980 8.32087320 -4.63133771 0.72399892 0.25388043 +C 11.63606220 9.92723820 8.20896960 3.16623544 -2.42459074 0.16580616 +C 10.74319040 10.88949600 8.14656160 -5.36154509 3.28720351 -0.10039496 +C 9.76640360 8.39015800 8.32909840 6.22897491 -2.42566822 0.00468839 +C 11.20247640 8.59103020 8.28454420 -5.16494756 4.22311492 -0.13030116 +C 8.28608460 11.84157420 8.13026680 2.12174049 -2.31106853 3.27474631 +C 7.38611620 9.00525680 8.45707140 2.34358797 2.15167497 1.55961930 +C 13.11647640 10.28788640 8.26040480 -2.32980757 -3.25504048 3.41540420 +C 10.50141860 10.60771640 12.93167680 -1.29691209 -0.82019764 2.20479429 +C 9.50574360 9.49259880 13.42026940 -0.03389994 5.61352724 3.42651355 +C 10.43379760 10.85881020 11.48398280 4.02924166 -2.08730588 2.34836837 +H 11.01263920 11.97022640 8.08872140 0.03264348 -0.67174878 -0.00322310 +H 9.49620620 7.39219860 8.39037680 -0.86871193 -2.15145869 0.15317377 +H 11.84981960 7.85132840 8.30621480 3.03084245 -3.82053529 0.13086987 +H 8.80726740 12.75557680 8.08881240 0.90151608 1.31973822 -0.33656934 +H 7.61557780 11.75172780 7.36435920 -1.94398458 -0.27464306 -2.25077201 +H 7.73605640 11.87553380 9.09796440 -0.09802511 -0.05807642 -0.34380507 +H 6.99427680 9.48120020 9.35858140 -0.10385796 -0.06618095 0.42205267 +H 6.86144280 9.44453860 7.69003200 -1.48543318 0.96339480 -2.21232390 +H 7.22332700 7.99490480 8.48658120 -0.45858073 -2.79744733 0.10342903 +H 13.35072600 11.05521420 7.69777140 1.13326699 4.16324700 -3.04661928 +H 13.38929120 10.51421440 9.29842080 0.04459592 0.13076129 0.19162620 +H 13.69436540 9.45637160 7.98672560 1.09644288 -1.42086075 -0.55557947 +H 10.29583920 11.50037080 13.51881180 -0.38330824 0.56681422 0.18366172 +H 11.45257000 10.31218740 13.32747280 1.28661249 -0.32480750 -0.18116056 +H 9.72590140 8.64393300 13.00446380 1.40408572 -5.26007585 -2.35546926 +H 8.56417000 9.79196560 13.08339620 -2.02052568 0.40686190 -0.84336737 +H 10.69798000 9.97746900 10.99301340 0.19256884 -1.85996124 -1.29119505 +H 9.57774280 11.18223000 11.17671200 -5.49977757 2.03557384 -1.93738250 +H 11.18807840 11.51134300 11.22252840 1.73425540 1.96682788 -0.82938823 +H 9.11152300 10.11824300 15.33232860 -1.30345247 4.01472602 1.91110999 +H 10.21580580 9.04263620 15.26061720 1.77066002 -0.72496864 0.95190076 +N 9.35093180 9.32314740 14.89670900 0.11953323 -3.52470506 -3.52356629 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2,4-trimethylbenzene_propylamine perturbation=5.0 energy=-191.36801323 stress="-0.0016025980448509613 -0.0009137536405124906 0.0002584906586598471 -0.0009137536405124906 -0.0015796387783615824 0.0011485624282054185 0.0002584906586598471 0.0011485624282054185 -0.0027370852957586734" free_energy=-191.36801323 pbc="T T T" +C 9.25859740 10.76203260 8.69288720 -1.15521300 0.65559020 -0.33296197 +C 8.89934340 9.40109960 8.56985640 -4.96672984 2.74373782 0.08867431 +C 11.64549480 10.07223720 8.59193900 -6.27854275 -1.46193470 -0.09881201 +C 10.57530300 11.06347560 8.70107780 3.51906932 -1.20353849 -0.09215095 +C 9.77804680 8.40832580 8.46565820 1.99826659 1.24728686 0.11348543 +C 11.11625400 8.74358500 8.47044800 1.56715391 1.93271969 0.20155505 +C 8.23530540 11.93565800 8.75196600 3.24051394 -1.66828986 4.27407622 +C 7.34410980 9.16979320 8.52931020 3.39892332 -0.90622755 3.35400196 +C 13.01113540 10.37951720 8.63980440 2.65513211 -0.07827998 -1.50497878 +C 9.81955660 9.18443760 12.53665420 3.77563076 1.11375805 -4.41700535 +C 10.14249180 10.59678200 12.78714000 -1.11591247 1.47205649 3.89268188 +C 11.13351880 8.41737200 12.08133940 -6.31765929 -3.14593354 6.99612553 +H 10.95536740 12.05215340 8.78200900 -0.03192254 1.34433314 0.09952177 +H 9.46630540 7.43722480 8.38547540 -0.72214352 -2.65453589 -0.25583869 +H 11.83717460 7.99065580 8.39313360 1.21361347 -1.51841882 -0.17616062 +H 8.76847920 12.86596660 8.88354760 0.35024251 0.51137885 -0.19585587 +H 7.62551240 11.97319000 7.97219840 -2.85356184 0.12590586 -3.63391023 +H 7.65412720 11.82577080 9.68606140 -0.24405527 -0.03312692 -0.19582722 +H 6.87250380 9.48311100 9.46854300 0.01666284 0.26533897 0.12548077 +H 6.86500660 9.60316640 7.76186300 -1.66064468 1.81631448 -3.07826027 +H 7.21601920 8.13111520 8.49611520 -0.53465549 -1.94022709 -0.26037845 +H 13.30925280 11.23640900 8.05916800 -0.06484686 0.78896450 -0.64769031 +H 13.37462640 10.61054880 9.58535380 0.59538440 0.45970485 2.41595398 +H 13.67135280 9.58275320 8.28747140 -0.03855700 -0.42880356 -0.13937034 +H 9.33589900 8.77978580 13.29690460 -2.03430217 -2.26116966 3.75014378 +H 9.19245780 9.17679200 11.68390860 -1.25391687 -0.21468746 -1.19038948 +H 10.60915980 11.09449700 12.01188060 0.79298355 1.02780184 -2.26834690 +H 10.88297200 10.70337580 13.59997060 0.15169786 -0.30339082 0.15093091 +H 11.58941640 8.78111100 11.36050460 4.11555430 3.73920625 -6.97905449 +H 11.73395220 8.34470380 12.93471760 1.49646663 0.03152998 1.50105263 +H 10.84457960 7.39871180 11.89120620 -0.13219403 -0.79672633 -0.50662012 +H 8.61100580 11.14601720 13.95781780 -6.11917574 -5.43811145 10.65391478 +H 8.34796500 11.53028920 12.47429020 -0.02294505 0.16298190 0.69948693 +N 8.99433320 11.48476680 13.28276840 6.65968288 4.61479237 -12.34347390 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2,4-trimethylbenzene perturbation=5.0 energy=-176.26986071 stress="-0.0023396593492471963 0.00037934717815100955 -0.0002936593406069504 0.00037934717815100955 -0.0016917449142695668 0.0004993029292866336 -0.0002936593406069504 0.0004993029292866336 -0.0012240361359291158" free_energy=-176.26986071 pbc="T T T" +C 10.30885480 9.43390560 12.57788260 1.03860748 1.11147089 1.29532108 +C 11.59217240 10.20195200 12.22308620 -4.73694102 1.09839675 -0.76814620 +C 9.28905560 9.36509120 8.54721540 -2.89259456 -2.21229529 1.89992242 +C 10.36122980 9.99693960 7.95091780 -0.94310381 3.65833300 2.11296011 +C 8.62656420 11.34708860 9.84047460 -2.75422146 -2.86121419 0.85354132 +C 8.32432000 9.94994100 9.52884080 9.49175050 5.78593936 -5.04149033 +C 10.56426820 11.39591460 8.34267460 -4.81929923 -4.65371069 1.92985010 +C 9.69550320 11.99769940 9.25788740 0.67192110 0.40528108 -0.34700490 +C 9.02318660 7.85176780 8.20004340 -5.82738698 7.87185593 -0.41225882 +C 11.21466140 9.35931420 6.97967760 0.98304536 1.63460337 0.54015696 +C 7.64873140 11.98692840 10.84867380 4.33926886 -0.51436880 0.15976203 +H 9.44610260 10.06844080 12.52078820 -0.88126811 0.76436113 -0.13070567 +H 10.39330600 9.09272440 13.61824220 0.00480752 -0.10449727 0.19938739 +H 11.66243080 11.06032760 12.80673020 0.04728478 1.96421503 1.50492112 +H 11.46794640 10.56299880 11.22352480 -0.29346319 0.50707952 -1.57183829 +H 9.93244180 8.55332740 10.95423520 -1.11868899 1.04785026 -3.62131633 +H 12.55303260 8.63116900 12.04006880 -0.29010512 -2.20229100 -0.89678136 +H 7.59794040 9.46720340 9.90059040 -5.46480743 -3.71153358 2.76848400 +H 11.31166480 11.87825040 7.95007000 4.27267227 2.91774809 -2.20694623 +H 9.86149200 13.04216760 9.52924380 0.06663712 0.10950729 0.00606886 +H 8.16978180 7.52953680 8.70250860 -1.53112500 -0.74300426 1.35381511 +H 8.73253640 7.82359760 7.20994920 -0.40854739 -0.24594436 -2.69848373 +H 9.74360900 7.30701820 8.35340500 7.84108971 -5.88048034 1.66809429 +H 11.67307940 8.52628920 7.37926580 1.22344757 -2.24930823 0.95439001 +H 10.69052820 9.06041480 6.15208820 -1.47685202 -0.88204672 -2.49310546 +H 11.99411640 10.03276080 6.67572180 0.63327828 0.49173857 -0.38644975 +H 6.74412180 11.52170280 10.91746580 -2.59805571 -1.51001746 0.09352304 +H 8.13450340 12.01690260 11.84543100 -0.18783017 -0.18579761 -0.04699675 +H 7.53937880 12.97679460 10.59500840 -0.61808134 2.73088905 -0.67191109 +O 10.18930840 8.31538120 11.79613480 0.86603656 -2.91058669 2.29629453 +O 12.66140720 9.49501180 12.37240040 5.36252442 -1.23217284 1.65694255 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2,4-trimethylbenzene perturbation=5.0 energy=-176.79989414 stress="-0.0015373619849540123 -3.775442683079252e-05 -7.621717756624501e-05 -3.775442683079252e-05 -0.002569457484621411 -0.0004963315714861292 -7.621717756624501e-05 -0.0004963315714861292 -0.0022957969441367598" free_energy=-176.79989414 pbc="T T T" +C 10.09454560 9.83106960 12.79257100 -0.66988123 -0.32831476 -0.80589794 +C 11.44147680 10.42652200 12.59594020 0.06806640 -3.85645573 2.63533050 +C 9.92590300 11.13850360 8.92860200 -3.08631888 3.29528649 0.02109498 +C 8.53674000 11.01454440 8.49820820 2.75984442 1.64800480 1.05814999 +C 10.12510680 8.70090560 8.69279020 -0.16381536 1.89404121 0.04832909 +C 10.62984080 10.03094480 8.99532680 2.71000433 -4.75448228 0.15663826 +C 8.05607100 9.77575400 8.21802480 -3.08275636 2.50199605 -0.69867197 +C 8.78949280 8.67225560 8.30442240 2.97442119 -0.46704681 0.84867285 +C 10.50133780 12.51823700 9.34662980 1.53863561 -4.17638011 -5.20591918 +C 7.78005000 12.26145820 8.41244640 -1.10488745 0.58097089 -0.33224250 +C 10.95420280 7.46358100 8.80306720 -2.66665162 1.93007438 -0.08458533 +H 9.30888960 10.53459860 12.56011460 -0.56258774 0.78811268 -0.24932230 +H 9.91178160 9.50912040 13.78675500 0.10645261 -0.26292701 1.43163165 +H 11.57364960 11.17712180 13.28301200 0.55327431 2.12911094 1.91786943 +H 11.53886140 10.79460120 11.67581460 0.56003097 1.56984640 -4.21870617 +H 9.83742180 8.87830080 11.15006940 -0.42855870 1.16446539 -4.62613444 +H 12.15518140 8.70342900 12.52848360 -4.19723304 -10.50368725 -5.01342443 +H 11.69151760 10.03143080 9.28878520 -0.09382991 0.27276109 0.05081648 +H 6.99734800 9.78608260 7.89892380 0.27198216 -0.50387722 0.03650684 +H 8.35166940 7.79453660 8.06995680 -1.40009508 -3.24565769 -0.78761479 +H 11.52125840 12.36961780 9.54541580 1.73126134 -0.18011202 0.69658896 +H 10.50178640 13.15098140 8.48378740 -0.27124328 0.84236318 -0.77302738 +H 10.04650440 12.94093400 10.08565200 -3.03041568 2.61015157 4.71039056 +H 7.63353160 12.81747020 9.32054460 0.11655461 0.07582407 1.22267008 +H 8.16272920 13.03832480 7.77320220 0.87788286 0.30483488 -0.77791117 +H 6.78254940 12.13686540 8.04123680 -1.01730190 -0.49291298 -0.36052570 +H 11.93235940 7.66600320 8.75993560 4.08851234 0.90780391 -0.16450891 +H 10.76510800 6.98821240 9.69748720 -0.48036248 -1.29082887 2.40980110 +H 10.72306880 6.80479300 8.04879440 -0.65862537 -1.77762695 -2.05533945 +O 9.90906060 8.64991520 12.01869860 0.45402486 -1.63813603 4.09272983 +O 12.44211560 9.40474140 12.86684920 4.10361605 10.96279780 4.81661107 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2,4-trimethylbenzene perturbation=5.0 energy=-177.72740211 stress="-0.0019848898047283253 0.0007458235530882614 0.00047409491571579924 0.0007458235530882614 -0.0015110053277342143 -0.0005053385123019267 0.00047409491571579924 -0.0005053385123019267 -0.0009196433969085664" free_energy=-177.72740211 pbc="T T T" +C 10.41291200 9.82511940 12.63203940 -1.87683184 -1.63323750 -1.33749634 +C 11.52962100 10.55048560 12.19231940 3.76999769 2.69154940 -2.07774347 +C 8.37109460 10.39563800 9.26174060 5.97852728 -0.93947561 -2.86148226 +C 8.89010000 9.02898740 9.25880040 -2.71368590 2.59772748 0.76885548 +C 10.43412060 11.09132100 8.05503300 1.73278599 3.39751150 -1.74371117 +C 9.24288440 11.38488520 8.61066740 -4.36907592 -1.70464242 2.64661969 +C 10.07682840 8.83889380 8.70671440 5.08370389 -0.37859623 -2.46067697 +C 10.92559900 9.84862120 8.06948580 -4.48533074 -2.10750434 2.78193293 +C 7.14772980 10.68281100 9.82312480 -3.40523764 1.25187589 1.36757843 +C 8.08539740 7.93187520 9.82460900 -0.02617825 0.93207024 0.79944906 +C 11.21700220 12.27123520 7.39531560 -2.58837714 -1.78942160 0.13842263 +H 9.49659520 10.27288400 12.30662880 -1.02374509 0.68505327 -0.42424440 +H 10.38273280 9.77024520 13.64557400 -0.12082617 -0.10908466 3.51180358 +H 11.57398220 11.59473080 12.53477100 -0.43610958 0.09968195 0.21410388 +H 11.58270920 10.64706660 11.07640220 -0.36045523 -0.18385171 0.18225947 +H 10.36452540 8.44583040 11.25912220 -0.05303335 0.01054695 -0.79844117 +H 12.72843920 9.13477760 12.51976200 -0.21445721 -5.32854023 -0.51427483 +H 8.79210880 12.35751640 8.63266680 0.11043727 0.93135769 -0.26044304 +H 10.54626760 7.84607220 8.65610620 -0.37658746 -0.17179649 0.20162123 +H 11.81313140 9.64362660 7.66486560 3.57471958 -1.20907885 -1.57662470 +H 6.83408420 11.70273360 9.73845940 -0.05445816 1.18450803 -0.28673394 +H 6.31145820 10.13635160 9.42496180 -0.62309719 -0.76567631 -0.57638731 +H 7.05696380 10.50136260 10.87688800 0.23975582 -0.43298939 1.17270058 +H 7.84898780 8.11824520 10.87284340 -0.22313419 0.07825573 0.35922729 +H 7.17005960 7.79168320 9.29972140 -1.13162260 -0.13421425 -0.59446256 +H 8.63133940 7.04024100 9.79507040 0.90615628 -1.76632379 -0.09177471 +H 10.54486680 12.98586120 6.94238660 -0.49061957 0.23798053 -0.40327583 +H 11.72925540 12.79349260 8.11477040 1.57655091 1.35747246 2.06454189 +H 11.88768800 11.91185760 6.67990940 1.27698483 -0.62255338 -1.38892105 +O 10.46409020 8.47038380 12.21519860 0.11420545 -0.97501450 0.37754974 +O 12.79873420 10.02134460 12.61363680 0.20903820 4.79641013 0.81002787 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2,4-trimethylbenzene perturbation=5.0 energy=-176.30131456 stress="-0.0004359259590564112 0.00010630973376390439 0.0003760306711373528 0.00010630973376390439 -0.002099440190508115 -0.00043728524115535516 0.0003760306711373528 -0.00043728524115535516 -0.0018172068748239722" free_energy=-176.30131456 pbc="T T T" +C 9.95602680 9.55073000 13.66287460 2.23643798 2.69997416 -7.41550294 +C 11.45679720 9.90993160 13.57720220 -1.19016418 -3.24509770 -1.61680547 +C 9.98583040 10.99129840 9.01830020 0.35362218 -1.03332899 -0.49642832 +C 10.43869420 9.62717500 8.73311180 2.08698355 2.08513567 3.11714964 +C 8.24579980 10.67102620 7.37629720 -1.69083839 0.05216135 -1.16589782 +C 8.87823200 11.46658040 8.30655400 2.59778757 -3.95484538 0.30405844 +C 9.83974460 8.80919120 7.83588120 -5.35395860 9.88052299 0.22015874 +C 8.69030200 9.39013860 7.14224740 1.56599275 -2.08171062 0.25780595 +C 10.70816520 11.89532560 10.02772760 -4.32106938 -2.32836503 0.27643066 +C 11.69182080 9.14246300 9.56024360 -1.23908741 1.71877410 -4.08488172 +C 7.03672580 11.25223140 6.59659120 3.61303371 -4.95576501 -2.57272940 +H 9.37855180 10.45494180 13.51435900 -0.48167343 0.57718009 0.09959231 +H 9.74552260 9.13591060 14.49615400 -1.57530204 -3.19454906 5.94320040 +H 11.70521540 10.54242100 14.34721660 0.95524501 1.45700382 2.26840912 +H 11.67976800 10.41528620 12.64393420 0.05023445 0.29638673 -0.61133929 +H 9.53438480 9.00915220 11.79573300 -0.51907809 2.79526191 -4.72308540 +H 11.83991020 8.06279960 13.16992480 -3.39931276 -4.86578394 -4.14086129 +H 8.55344920 12.38237920 8.47346020 -1.58583160 4.50292053 0.80701159 +H 10.14517900 7.95527900 7.67996420 2.94455796 -8.79662929 -1.75234664 +H 8.22415640 8.71361180 6.41741260 -0.28854013 0.32495305 -0.06197076 +H 10.26545040 12.84408480 9.98876920 -0.61149711 1.77804046 -0.10143467 +H 10.52654320 11.52564880 11.04690680 0.12636759 -0.09631073 0.15096423 +H 11.69019000 11.95045700 9.87830560 4.34381966 0.21493447 -0.70251480 +H 12.55003220 9.76430900 9.33935400 0.42883347 0.49811120 -0.06949239 +H 11.56542880 9.11514080 10.56008760 -0.65535050 -0.06681344 3.61195483 +H 11.92761380 8.19956940 9.19446360 0.60408775 -2.20212671 -0.50354397 +H 6.50509160 11.87715520 7.11870420 -3.08656726 3.65685867 3.08281681 +H 7.40826120 11.71299280 5.69515720 0.23979926 0.60463120 -0.56321389 +H 6.41781160 10.41282360 6.22249340 -0.05767390 0.21519839 0.26861279 +O 9.62245200 8.60157200 12.58220800 0.64876752 -2.51045703 5.78291547 +O 12.22760300 8.67250580 13.65981900 3.26037437 5.97373414 4.39096778 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2,4-trimethylbenzene perturbation=5.0 energy=-176.35290297 stress="-0.0009297127549247535 -0.000561772203086188 -0.0003395573015716296 -0.000561772203086188 -0.003197236012245773 -0.0005520579619732272 -0.0003395573015716296 -0.0005520579619732272 -0.0014944402189594104" free_energy=-176.35290297 pbc="T T T" +C 9.87058560 9.57810540 12.60318700 3.60812641 -0.68066010 1.59614302 +C 11.21531280 10.32881000 12.46596100 -0.08920401 -2.04698847 2.68865106 +C 8.71101560 10.83821300 8.95672080 0.81009894 6.11192888 1.50924959 +C 8.56193740 9.59342540 8.64559000 -0.66366107 -6.22105228 -1.81976069 +C 11.24352740 10.71250560 8.77091680 -6.70395968 -1.49707516 -0.13012975 +C 10.01001440 11.45146040 9.02858580 2.07499820 -2.73780767 -0.78000810 +C 9.74897820 8.77511000 8.37002300 -6.13175294 0.96004662 0.62072347 +C 10.91386500 9.28803180 8.43007880 6.65548185 4.83275292 0.95058907 +C 7.51050140 11.74879280 9.25630060 3.55914128 0.73195126 -2.62174335 +C 7.16018580 8.93226260 8.49959880 3.23655702 1.44179583 2.71235763 +C 12.52823800 11.31785320 8.88562120 1.40113519 -5.29781100 0.31637907 +H 9.10663540 10.20545100 12.44082400 -3.29495969 2.76993840 -0.59961189 +H 9.77928140 9.13618500 13.60250480 0.07187529 0.22530993 0.33721461 +H 11.28702100 11.05611740 13.29051080 0.30334923 -0.01277930 -0.05602903 +H 11.25957480 10.82314320 11.55290240 0.18768392 1.06200521 -2.08953252 +H 9.78192460 8.75549800 10.85381740 -0.16929998 0.58661246 -1.63646043 +H 12.07812580 8.66170300 12.20756960 -3.52483087 -10.45639142 -6.04587628 +H 10.12199120 12.47054780 9.27621020 -0.14368073 1.42346820 0.36549092 +H 9.59714620 7.78245940 8.13539220 -0.31523817 -2.31619356 -0.58364564 +H 11.79686000 8.72674000 8.25867640 0.92665820 -1.03579500 -0.34311369 +H 7.81187900 12.75117640 9.50809420 0.36109245 0.62270865 0.19546637 +H 6.88867960 11.82234300 8.40955940 -1.01801152 0.09910176 -1.43841773 +H 6.96250840 11.38790560 9.99355300 -2.70474776 -1.82624484 3.73091242 +H 6.66531680 8.98662660 9.44429120 -0.70366376 0.18482151 0.97914325 +H 6.59905240 9.39709980 7.80229780 -2.04239017 1.72993050 -2.54725119 +H 7.24403900 7.93822360 8.28791520 0.36533442 -2.98271526 -0.83384905 +H 12.50551120 12.28392920 8.80865920 -0.10259452 5.88978750 -0.42144438 +H 12.97098580 11.02592860 9.82568420 0.48262777 -0.04049766 0.81931156 +H 13.18087320 10.89490340 8.14016180 0.69847894 -0.11835443 -0.63427402 +O 9.85982060 8.51054040 11.76226080 -0.13161407 -2.89944454 -0.23714759 +O 12.29988200 9.35429000 12.60384080 2.99696983 11.49765108 5.99666328 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2,4-trimethylbenzene perturbation=5.0 energy=-177.79895391 stress="-0.0016471266998530406 -1.0943737271141187e-05 0.00027398935566842097 -1.0943737271141187e-05 -0.0009164603770505849 2.0708509641985157e-05 0.00027398935566842097 2.0708509641985157e-05 -0.0009361582490518889" free_energy=-177.79895391 pbc="T T T" +C 10.15568260 10.11296940 13.21344260 1.52514445 -0.32070768 -0.82500092 +C 11.45406240 10.56885380 12.50363960 -1.24573941 -0.26927857 -0.14006907 +C 9.79059600 10.77499240 7.84910320 3.75618970 1.00354261 -3.03663628 +C 8.55543860 11.01095340 8.30936380 -3.43171487 -0.28030536 2.00988289 +C 10.02392340 8.80553640 9.28324360 3.77197418 0.15008073 -2.09694267 +C 10.57694040 9.73663820 8.27344300 -0.73741729 -2.95109005 2.70825385 +C 8.02600240 10.11787180 9.28482880 1.14995492 1.50028134 -1.71226729 +C 8.77145280 9.06344080 9.71382400 -0.02641991 -0.10232480 0.13795700 +C 10.43268800 11.66616440 6.72819120 -0.61609707 -0.65737925 2.24591212 +C 7.69888400 12.15052440 7.83927020 4.37248779 -1.69977368 -2.94334445 +C 10.89144680 7.58704240 9.80453340 1.98182294 5.37370557 -3.38581634 +H 9.33996900 10.69587060 12.87505380 -1.27471391 0.87821563 -0.61252766 +H 10.26718900 10.30303260 14.26626180 0.02502123 -0.35417316 0.89885939 +H 11.64023160 11.61686520 12.70429220 0.20297997 0.56076920 0.27738462 +H 11.28385120 10.49245080 11.41554180 0.07578414 -0.11177629 -0.24494634 +H 9.69607700 8.59413160 12.13304520 -1.61823199 -0.68480519 -5.88652064 +H 12.24995460 8.95967220 13.03725120 -1.34120916 -4.12320790 0.54146483 +H 11.58412440 9.51670600 7.91687140 -0.01751671 0.29016272 -0.22534433 +H 7.05950960 10.26783240 9.65486760 -1.62531634 0.28247939 0.59745928 +H 8.38749020 8.38194060 10.39009560 -1.26234384 -1.43286518 1.63409600 +H 11.43199740 11.36869700 6.49235020 0.82345245 -0.51017616 -0.17864292 +H 9.84346880 11.65902980 5.85777420 -0.96682006 -0.02636995 -1.47765149 +H 10.49474280 12.67862280 7.07736660 -0.02668636 1.00051951 0.23875752 +H 8.21529920 13.04963600 7.96135480 0.92746706 1.91785181 0.36023264 +H 7.55058040 12.07035840 6.75936320 -0.23647044 -0.05371949 -0.33454908 +H 6.83867280 12.18552920 8.29216360 -5.00831900 0.16866312 2.63408472 +H 11.41660400 7.14245660 8.96534320 -0.04899425 -0.42134197 -0.43324135 +H 11.70230220 7.99430180 10.40740480 0.13779740 0.06478642 0.54442825 +H 10.35043180 6.93754800 10.29380240 -2.92575327 -3.66086127 2.73851360 +O 9.92715860 8.71919600 12.97636600 1.71844640 0.74262288 6.33242613 +O 12.55236780 9.80602080 12.92368320 1.94124125 3.72647500 -0.36621200 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2,4-trimethylbenzene perturbation=5.0 energy=-177.05451776 stress="-0.0004460813874834442 -2.5782681799072723e-05 -0.0003037969932159929 -2.5782681799072723e-05 -0.0015959495955715796 -0.0005385393400442758 -0.0003037969932159929 -0.0005385393400442758 -0.0019218499696135375" free_energy=-177.05451776 pbc="T T T" +C 9.78749080 9.83831020 12.79504480 4.00726400 -3.39375682 0.01935575 +C 11.29494700 10.16193260 13.06981460 -2.52872259 -4.46618430 1.86713665 +C 10.59104520 10.08583940 8.80432440 2.16930385 -0.16185696 0.50011216 +C 10.14446280 11.36859660 9.14062220 -3.13130414 -1.56796322 -0.95383607 +C 8.32955920 9.29314080 8.04706560 2.38470205 3.29973439 1.73730108 +C 9.76573580 9.11886120 8.28971220 -3.93913347 -0.02330397 -0.80638299 +C 8.72286840 11.55661680 8.90909020 1.64520624 0.15916674 0.34763041 +C 7.83407560 10.61644240 8.39867240 8.36411834 -3.41614340 0.64481796 +C 12.08158620 9.71863300 9.01090720 -2.58036104 -0.32989184 -3.38213756 +C 11.02599140 12.38894200 9.68687400 -0.38770561 1.21675553 -1.97960038 +C 7.43332460 8.26867640 7.53852700 -0.77579080 1.54552818 -0.20127943 +H 9.30410360 10.67093760 12.60388220 -2.76689447 4.51244885 -1.13139720 +H 9.34681700 9.34220300 13.62275060 -0.36567025 -0.49864471 1.24753978 +H 11.32458440 10.66956040 13.98410220 0.41845860 1.01444750 1.69490345 +H 11.69113240 10.71893720 12.32880200 1.65243516 1.91304449 -2.87093236 +H 9.79326580 9.34888620 10.89256100 0.03757241 0.47266529 -0.93063864 +H 11.69166940 8.35485620 12.68195760 -4.05380920 -7.10769735 -8.04182518 +H 10.10266960 8.14784000 8.03845260 0.86779879 -1.09140003 -0.18141231 +H 8.36069620 12.53412460 9.15687040 -0.47661725 0.75872273 0.16268682 +H 6.92355340 10.82326360 8.26313120 -7.35058966 1.76759133 -1.01872614 +H 12.26614880 8.69369640 8.73988040 0.03188663 -0.74750121 -0.06315697 +H 12.67860440 10.31180320 8.35279440 0.70778310 0.72348294 -0.64038206 +H 12.38245660 9.88339860 9.94998760 1.25560993 0.65466749 3.93827640 +H 11.41762020 12.13371400 10.60921100 0.97969290 -0.56334396 2.24692605 +H 11.86259720 12.56313320 9.00392380 0.34096214 0.05672513 -0.08494991 +H 10.49712900 13.32966680 9.76280880 -0.22377281 0.55790628 0.22797378 +H 7.96685560 7.51264640 7.10404660 1.48283224 -2.41030861 -1.25179811 +H 6.82112980 7.86121960 8.30000020 -0.90594624 -0.57309310 1.08354903 +H 6.78666180 8.68361660 6.77078120 -0.42831297 0.16052814 -0.29643753 +O 9.70401980 8.89917200 11.73298280 -0.30487090 -0.81580561 0.32708168 +O 11.98533040 8.87517440 13.26792820 3.87387502 8.35348007 7.78960186 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=5.0 energy=-104.17669573 stress="-0.0008287131660534589 -0.000990154536899856 -0.0003515835724270731 -0.000990154536899856 -0.002071555967620321 -4.019393939717136e-05 -0.0003515835724270731 -4.019393939717136e-05 -0.0017696079715507982" free_energy=-104.17669573 pbc="T T T" +C 7.04534820 9.17625840 9.87365460 0.20297211 1.95014638 -2.19986088 +C 8.29916300 9.39948800 8.99150140 0.38760224 -2.15043346 4.88529945 +C 11.20875960 11.36826000 10.38578600 -2.51325045 1.35167656 -2.39723991 +C 12.22563480 11.74248480 11.25322520 3.63426948 2.93294519 1.27479666 +H 6.30267680 9.95753800 9.57408980 -0.09974026 -0.27921447 0.00879997 +H 7.29330060 9.40359480 10.86668840 0.44080006 0.02618448 1.84984759 +H 8.68987420 10.36732920 9.09859220 0.71641469 1.61363728 0.34991381 +H 8.07243500 9.24701020 8.03319140 -0.91978121 -0.81037594 -4.39267316 +H 6.20556700 7.75149460 8.98452580 -2.49431267 -1.01754589 -5.63892805 +H 8.97287260 7.74240880 9.58614160 -7.56947372 -15.26063349 2.95699818 +H 10.39886280 12.11071680 10.36429620 -0.29092286 0.31429167 0.24621270 +H 10.79113500 10.46947240 10.64500400 -1.30185314 -2.66383663 0.98348045 +H 11.93005680 11.89133780 12.23989420 -1.29031827 0.46993615 2.08398603 +H 12.71818580 12.72795760 10.98496680 -0.63095455 -0.09073135 -0.27336642 +H 11.97292020 11.92017880 8.70625620 1.16255253 3.01499903 -1.38187261 +H 13.46840380 10.45830120 10.51134920 -0.11479495 0.20086594 0.38471316 +O 6.55104200 7.88356360 9.78505280 2.06367300 -0.12189300 5.65085509 +O 9.31758720 8.44798280 9.44700200 7.29951749 16.06442664 -3.47296887 +O 11.66391600 11.14785760 9.08801440 -0.44459903 -3.29444006 -0.44453571 +O 13.25547600 10.84358020 11.39387180 1.76219950 -2.25000506 -0.47345745 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=5.0 energy=-104.76183328 stress="-0.0004802421967784091 -5.769858878220376e-05 -5.1953210975227836e-05 -5.769858878220376e-05 -0.0025008707017577774 0.00039357288192430476 -5.1953210975227836e-05 0.00039357288192430476 -0.0015554713491922154" free_energy=-104.76183328 pbc="T T T" +C 7.11495400 9.31571820 9.98387060 3.29940639 -1.70157816 -2.29571203 +C 8.44764980 9.63950860 9.21083680 -1.63447710 -0.63212582 6.20051092 +C 12.67725480 11.65135080 10.91572880 -3.83703705 2.42534491 -1.59940021 +C 11.27608800 11.73225000 10.22715880 3.73142088 1.43621395 -3.04981875 +H 6.37662020 9.96175640 9.71665640 -2.59044248 2.10436610 -0.88368499 +H 7.29615260 9.33227560 10.99494380 0.56358896 0.57763036 2.74452996 +H 8.68954160 10.60183840 9.47565460 0.59159919 2.91191023 0.20633685 +H 8.33950820 9.54612500 8.25102100 -0.73404980 -0.62626697 -6.00034163 +H 6.47130200 7.84980200 8.90005640 -0.98844940 -0.33937063 -2.43120777 +H 9.28809700 7.95639240 9.71738120 -0.20622697 -0.32733573 -0.05485426 +H 12.61957540 12.28232560 11.73480620 -0.15994627 1.76653091 2.43104146 +H 13.37708320 12.06795920 10.29296880 1.90964880 1.22941272 -2.03316982 +H 11.04540840 12.79079060 10.02061700 -0.05635050 -0.05834916 0.02960376 +H 10.57728360 11.33831100 10.83171240 -2.92644810 -1.65467379 2.40480402 +H 12.49249060 10.02139940 11.78828540 -1.93605816 -1.54519251 2.06471134 +H 11.26127440 10.20894240 9.08427900 -0.48015884 -7.86754734 1.29780085 +O 6.81075520 7.96619600 9.75484320 0.18336586 -1.11484275 2.10139843 +O 9.50104580 8.90057360 9.72741100 1.50529083 -0.87382306 0.43953526 +O 13.06047760 10.44337160 11.20339740 3.53249671 -3.83859432 -0.77257353 +O 11.30567680 11.06180520 8.94071740 0.23282704 8.12829107 -0.79950988 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=5.0 energy=-105.2063464 stress="-0.0008512640193931859 -0.0003437749951219361 0.0005932479463627435 -0.0003437749951219361 -0.0014963473620048968 -0.0003912388508621534 0.0005932479463627435 -0.0003912388508621534 -0.0008860576927474787" free_energy=-105.2063464 pbc="T T T" +C 7.22413540 9.28378320 9.88087040 -2.56859552 0.74078732 0.61598156 +C 8.34890660 9.50596040 9.02758980 2.80291685 0.42305239 -0.50760229 +C 12.57035640 11.12958200 11.41480560 -0.68966517 -4.34044902 -3.64754473 +C 11.18048800 10.90012740 10.80372760 3.67399536 1.79901941 -2.80132286 +H 6.43163420 10.05698480 9.76081600 0.28738894 0.17325894 -0.15622360 +H 7.47080580 9.29718080 10.90529960 0.71694944 0.23951468 1.66575206 +H 8.84241200 10.47622500 9.21079260 -0.08582596 -0.01571572 0.09872011 +H 8.06077000 9.51370280 8.00070300 -0.45085347 -0.00943028 -1.40423982 +H 6.19060400 7.95248720 8.89529260 -0.52876394 -0.03254061 -1.02487878 +H 8.93684240 7.70986440 9.28172760 -2.07831689 -3.95543002 0.35804175 +H 12.73346080 10.39225960 12.14478160 0.34668093 -1.27819763 1.51057225 +H 12.63823440 12.02056020 11.80861240 0.47003963 5.05698274 2.09768220 +H 10.45733100 10.98351200 11.50977200 -2.59803955 0.66637587 2.15920272 +H 11.14010660 9.93806620 10.37518140 -0.15975542 -1.69870076 -0.60891713 +H 13.67986220 10.17801220 10.12011800 0.27375845 -4.49584701 -1.39093650 +H 11.69633460 11.95028840 9.24702740 8.02007146 0.42712089 -5.12930687 +O 6.64770560 8.01763200 9.72761220 -0.02295736 -1.54633385 0.62472745 +O 9.37369300 8.49850380 9.20943140 1.96653892 4.00533952 -0.29124772 +O 13.61340540 11.02961200 10.40198100 -0.63946421 4.78037039 1.67422023 +O 10.99851800 11.88165580 9.72938560 -8.73610252 -0.93917726 6.15731997 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=5.0 energy=-104.73618748 stress="-0.0005538196091994803 -0.00021519958881177555 -0.00040013370665706826 -0.00021519958881177555 -0.0021467299892833393 0.000416453667677935 -0.00040013370665706826 0.000416453667677935 -0.0015911699352641059" free_energy=-104.73618748 pbc="T T T" +C 7.11418660 9.21181280 9.86812100 2.68712842 1.79023284 -0.05147200 +C 8.51498040 9.29484600 9.11619060 -4.04017525 2.96171216 -0.04057629 +C 12.51686140 11.73435760 11.24022580 -1.01328902 -5.19750855 -1.64932105 +C 11.14773260 11.50347360 10.67315040 1.65634465 -0.07319716 -2.02759569 +H 6.46192860 9.97179080 9.47788360 -0.79047069 0.57150928 -0.59928252 +H 7.33192240 9.52252900 10.89063580 -0.14262963 -0.26449920 0.56822291 +H 8.87193920 10.32206460 9.11504380 0.20468920 0.53306408 0.27249501 +H 8.28333220 9.11131340 8.10274620 -0.31038148 -0.58094915 -2.10799502 +H 6.29582420 7.77014540 9.07937620 -3.85382116 -2.23523184 -9.27044975 +H 9.02325020 7.69081720 9.79800380 -1.63184754 -3.98437127 0.91553254 +H 12.47088380 11.63724580 12.25432080 -0.10244648 -0.11752773 3.33978996 +H 12.86241180 12.62903300 10.99079480 1.88724014 3.98660161 -1.36181436 +H 10.48459960 12.19365100 11.04481160 -1.82391610 2.06176412 1.06153953 +H 10.76539120 10.55213960 10.90967660 -0.46400824 -1.83122264 0.57179217 +H 13.24599500 9.90992980 11.03138880 -1.97887680 -6.62437533 2.77663498 +H 11.80951480 11.14010280 8.90239280 1.74162090 -1.34915762 -0.90191494 +O 6.60682080 7.94240480 9.84539000 3.01684273 0.37360797 9.26589446 +O 9.41344320 8.48769400 9.62000760 4.88022587 0.86247536 1.03118450 +O 13.44506660 10.70152560 10.73159900 1.70041954 7.76637905 -2.77361901 +O 11.11769820 11.66841780 9.23916980 -1.62264905 1.35069402 0.98095456 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=5.0 energy=-104.47123314 stress="-0.000399539408882629 -0.0005213200649394971 -0.0004620856592142329 -0.0005213200649394971 -0.0010540372878220944 0.00022101796106797867 -0.0004620856592142329 0.00022101796106797867 -0.002030478729851655" free_energy=-104.47123314 pbc="T T T" +C 7.09076100 9.25458640 9.83409580 -2.79531635 -1.08181968 -1.18065220 +C 8.21289660 9.59331360 8.95036060 0.14427842 -3.59707436 -1.11708915 +C 11.33474500 11.07054740 10.36940420 -0.78770645 1.26580423 1.37483258 +C 12.55963480 10.25306220 10.41825300 0.25409434 1.65400961 -4.39963735 +H 6.21420280 9.91218700 9.68707860 0.08712252 0.19438206 -0.24438034 +H 7.32681660 9.35501640 10.83758060 0.77747387 -0.00637592 2.31077508 +H 8.53454000 10.57263020 9.10194440 0.99051793 1.82811380 0.36281482 +H 7.87611420 9.47017280 7.89853120 0.19669851 0.23243875 0.00204296 +H 6.19043520 7.77101920 8.97419780 -6.17982077 -1.12120550 -10.80198090 +H 8.98153340 7.86077540 9.29273300 -4.83611538 -10.99941459 1.25473490 +H 10.46020780 10.50807240 10.64634600 -0.63966015 -0.73436975 0.28924456 +H 11.11608840 11.49053240 9.41130440 0.16613933 0.31822470 -1.06004554 +H 12.45209860 9.45834320 9.66976160 0.06470154 -0.25686371 -0.00177072 +H 12.69792300 9.84740940 11.32266080 0.72573253 -1.71311780 3.88522700 +H 11.37761860 11.97623480 12.10353400 -0.24408199 -1.59237968 4.82488933 +H 13.61075220 11.84733860 10.42659520 -0.28476078 3.45550662 1.81998797 +O 6.59980700 7.85580300 9.68903680 6.98166461 2.23792621 10.88849411 +O 9.28964460 8.62751660 9.20209240 4.62360958 12.33051223 -1.48173874 +O 11.41636760 12.24803380 11.25127640 0.42595699 1.24055410 -5.14849357 +O 13.69182900 11.04723240 9.99709260 0.32947171 -3.65485131 -1.57725480 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=5.0 energy=-103.96534098 stress="-0.0011875698504762505 -0.0006155605800236628 0.00021528768771308736 -0.0006155605800236628 -0.001675515186746133 -0.0006285703067475444 0.00021528768771308736 -0.0006285703067475444 -0.0018295249112650143" free_energy=-103.96534098 pbc="T T T" +C 7.34661620 9.37566300 9.96596540 4.92588411 -2.41423518 0.58478864 +C 8.65022100 9.68231780 9.15474140 -6.01523369 -9.42775803 -3.55520451 +C 12.21560400 10.23577140 10.64257180 2.09436605 1.92686352 -1.14422470 +C 12.60471740 11.56124260 9.94780320 -3.88181325 -1.62490559 -0.43333125 +H 6.69096400 10.10329040 9.87716460 -3.46692359 3.92052203 -0.46626041 +H 7.66182880 9.25622060 10.99543740 0.07688987 0.30679989 0.75888606 +H 9.04142720 10.46989080 9.40385560 4.58366778 8.62763831 2.82872633 +H 8.30916000 9.72614860 8.08646060 0.13412550 0.44568101 0.16779218 +H 6.40490520 8.12969820 8.82104340 -0.74961873 0.05921564 -1.51629788 +H 9.14376200 7.80306360 9.25726900 -2.44542523 -3.79047835 0.09070841 +H 13.11767100 9.71469160 10.85377820 1.38447468 -0.80114862 0.56580451 +H 11.70314920 9.64262240 9.98143680 -1.63794102 -1.57433108 -1.90368547 +H 13.12728540 11.39231600 9.04677060 0.54247659 -0.26496870 -1.44998410 +H 13.19467280 12.10953140 10.56485640 2.03587463 2.07929627 2.19842102 +H 11.93058700 10.77710080 12.43449440 0.97475366 0.74176611 1.60988569 +H 10.88912500 12.23528560 10.31132280 -8.68090209 -0.98922802 12.05773708 +O 6.83142200 8.13020020 9.66183840 -0.06551984 -1.71026490 0.77192052 +O 9.55994180 8.60306560 9.23452880 3.07235702 3.99139242 0.30215062 +O 11.42187780 10.43192280 11.72767740 -2.46187808 -0.29051597 0.71447268 +O 11.36554620 12.28845220 9.65567420 9.58038563 0.78865925 -12.18230541 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=5.0 energy=-104.56137084 stress="-0.00011638080195359197 -0.0005015236831996594 -0.0005087338246098068 -0.0005015236831996594 -0.0012266124748585522 0.0005077720455025628 -0.0005087338246098068 0.0005077720455025628 -0.00231943032481928" free_energy=-104.56137084 pbc="T T T" +C 7.28470520 9.20916480 10.08624220 -1.77315772 -0.72339809 -11.12156442 +C 8.49455660 9.74339680 9.26170840 -0.93479564 -4.82328914 0.98331200 +C 12.11405020 12.08146860 10.78636880 -3.12494836 -1.68998081 -2.29708296 +C 12.62458580 10.92797680 9.97531320 -1.39991807 1.37174669 -0.84349490 +H 6.39761160 9.80239560 9.75552000 0.23795206 -0.02181607 0.57801567 +H 7.42873740 9.23971240 11.01411220 1.18899571 -0.26193260 7.87029469 +H 8.71054940 10.66009320 9.57312080 1.32818543 4.25746756 1.46961731 +H 8.30696740 9.75663560 8.21366820 -0.50248347 -0.08051038 -1.26612999 +H 6.69219800 7.74438080 8.80427700 -2.98712714 0.17697460 -6.98365591 +H 9.36359660 8.03782780 9.53528880 -1.80929271 -5.24367035 -0.06458935 +H 12.61827840 12.94163320 10.56829800 1.54884622 2.73584505 -0.68307839 +H 12.22845880 11.82929120 11.76897060 0.08991352 -0.51542445 3.07772067 +H 13.64868760 10.91952760 10.01465520 3.22017225 0.30383458 0.17208015 +H 12.38348640 11.06269660 8.93325740 -0.30703262 0.51767828 -1.16328285 +H 10.53324420 12.66845160 9.78490480 -0.71885900 3.03827559 -5.97369909 +H 11.32318200 9.47904700 10.15488340 -0.24929397 0.12630782 -0.11197836 +O 7.02862020 7.80527180 9.60169480 3.52382376 1.01529132 8.62334446 +O 9.63020060 8.88801860 9.53285480 1.82868106 5.74824910 -0.04267458 +O 10.65476580 12.27590180 10.55941360 1.68460397 -3.13854953 6.41428407 +O 12.25161020 9.69884580 10.37017260 -0.84426528 -2.79309918 1.36256179 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=5.0 energy=-104.94225562 stress="-0.0011726261547006591 -0.0009315210324656861 -0.0005189352155100427 -0.0009315210324656861 -0.0010636092412515126 0.00016827716526370126 -0.0005189352155100427 0.00016827716526370126 -0.0016915595664145646" free_energy=-104.94225562 pbc="T T T" +C 7.14069540 9.32030380 9.91818880 1.29181695 1.04410265 -1.45511451 +C 8.48411520 9.46382100 9.15593060 -1.57611177 -3.68828472 2.03752341 +C 11.60612200 11.74399480 11.21433020 0.40727544 -0.62289436 -4.56949940 +C 11.78132780 10.33542620 10.71287820 0.88422432 -0.09376242 0.03723705 +H 6.55462180 10.20034840 9.71583940 -0.79672225 0.76647732 -0.28308238 +H 7.36318640 9.34648360 10.93796880 0.28585358 -0.24976751 2.08507859 +H 9.00437680 10.31870600 9.40152680 1.47355951 1.96041007 0.90716282 +H 8.26788400 9.49101700 8.15068980 -0.47230258 0.15580439 -2.97398930 +H 6.16360800 8.15844260 8.81463400 -2.69178670 0.16192916 -6.88403294 +H 8.76834960 7.59523600 9.45775640 -6.58249696 -8.51201462 0.19945833 +H 11.43921220 11.79224660 12.19914560 -0.64611060 0.18650999 4.23002855 +H 10.78945300 12.18311320 10.66184340 -0.89750387 0.27598455 -0.09163895 +H 10.93628080 9.74681700 10.91434720 -1.59261209 -1.03104996 0.47927201 +H 12.61469660 9.85405600 11.23444780 0.47818522 -0.12889577 0.38417348 +H 13.43554540 12.30320700 11.26347760 3.33226449 -0.88289812 2.15344628 +H 12.58214280 10.88868440 9.08502720 2.00329156 2.20913742 -0.87848146 +O 6.47352380 8.13219520 9.62757980 2.20994251 -1.05563664 6.61480315 +O 9.26462240 8.27392500 9.43665520 6.85949047 9.42320618 -0.24602412 +O 12.69847020 12.51414140 10.77626040 -2.05144308 1.80344367 -2.09381675 +O 11.98686780 10.22319360 9.31953040 -1.91881417 -1.72180130 0.34749614 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=5.0 energy=-105.27179556 stress="-0.0005807431577271459 -0.0007932288884389144 -0.00040788283358778125 -0.0007932288884389144 -0.0007904928667400014 -0.0001154079753751953 -0.00040788283358778125 -0.0001154079753751953 -0.0012656441204263015" free_energy=-105.27179556 pbc="T T T" +C 7.21303140 9.35709380 10.00033080 1.95440849 -0.05806512 -2.82731588 +C 8.49545220 9.66789000 9.20965380 1.30403369 -0.89990220 6.46605699 +C 12.39343080 10.24416340 9.98039980 3.99911448 6.26789990 -0.52935184 +C 11.64763400 11.57539080 9.51730540 1.37629019 -2.08028843 4.73123037 +H 6.50314700 10.08380600 9.80604740 -1.89138221 1.95781395 -0.47934936 +H 7.38949640 9.31574240 10.99735980 0.88482845 0.21863451 3.40454567 +H 8.91157760 10.59979520 9.61146880 0.17914199 0.16415546 -0.12610598 +H 8.32905920 9.74502340 8.24570380 -0.85394042 0.22899339 -5.29987936 +H 6.44256060 8.05339960 8.83852440 -1.40558205 -0.15106453 -3.53612019 +H 9.06462620 7.82673920 9.49539280 -1.85113343 -3.29179323 -0.14353201 +H 13.18457320 10.09831000 9.24477980 0.23629032 -0.55979358 -0.35027691 +H 11.75675680 9.50431240 10.03144360 -3.35996930 -4.14878379 0.59538946 +H 11.17580600 11.44064920 8.63537100 -1.89380664 -0.51712602 -3.11152950 +H 12.33148820 12.37045760 9.46294860 1.54055192 1.32437159 -0.45833190 +H 13.74060400 11.08646620 11.24073480 1.17734500 1.09303281 -0.50298347 +H 11.06626700 11.71080160 11.38764080 1.02133432 -0.50097954 1.48640697 +O 6.77005240 8.09411900 9.68709300 0.30856103 -2.16914784 2.90192933 +O 9.49541220 8.63135280 9.52707640 1.37202835 4.01818109 -0.35625240 +O 13.03290940 10.46669160 11.28925560 -2.20894186 -1.65021235 -0.15823274 +O 10.71631140 11.90741520 10.53701100 -1.88917233 0.75407391 -1.70629725 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,2-ethanediol perturbation=5.0 energy=-105.24104872 stress="-0.0014833449440882019 -0.0006769474762766429 -0.0004968318534086052 -0.0006769474762766429 -0.0012321344877784402 0.00012067861151503829 -0.0004968318534086052 0.00012067861151503829 -0.00045698923607711157" free_energy=-105.24104872 pbc="T T T" +C 6.90098240 9.26775240 9.90037080 0.63622517 0.94252122 -4.32581792 +C 8.11082880 9.45510800 8.92010040 -2.86296398 3.19845430 -0.04557913 +C 11.83564100 12.01867520 10.86703640 -5.07993018 -2.88749583 -1.77708788 +C 11.81402520 10.49900420 10.49453160 -1.16046378 1.00982273 2.07769740 +H 6.08254260 9.92996960 9.67967740 -0.48961743 1.06211301 -0.29085265 +H 7.20476980 9.39935900 10.84250980 1.39202070 0.83492678 4.05641120 +H 8.39792280 10.53548820 9.00978180 0.34928070 -0.50838400 -0.02629504 +H 7.69547520 9.38219440 7.88798060 0.13330689 -0.28292140 -0.09016082 +H 6.00166040 7.75459880 9.00816880 0.33165519 0.40823056 0.38837745 +H 8.80403180 7.83800380 9.32596520 -2.57107007 -6.99562337 1.23903367 +H 11.05624540 12.23615340 11.60004900 -0.63111174 -0.09311740 0.48285687 +H 11.55798500 12.55832480 9.97891220 -0.29223324 0.53050913 -0.89418271 +H 10.81981620 10.20042300 10.19372860 -0.54019114 -0.17883349 -0.47502665 +H 11.97905160 9.95036820 11.45577700 0.26071111 -0.12868059 -0.05919690 +H 13.28300660 12.05810380 12.06148360 0.30051780 -0.39813061 0.93729171 +H 13.49363520 10.65131160 9.72748320 3.27530486 1.79006449 0.65364713 +O 6.48674000 7.98505760 9.83299800 -1.37731514 -3.90099871 -0.17926409 +O 9.13598980 8.63095720 9.18797800 4.43969912 5.24107220 -0.72993930 +O 13.00398960 12.41521000 11.22315920 5.86565204 2.52980606 0.94502893 +O 12.72859340 10.19586040 9.52408120 -1.97947688 -2.17333506 -1.88694129 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=5.0 energy=-129.80604475 stress="-0.0008753639840904113 0.0006142193670936382 -2.7788871352878003e-05 0.0006142193670936382 -0.0016584879566356485 -0.0006027086074429379 -2.7788871352878003e-05 -0.0006027086074429379 -0.0006829582867422155" free_energy=-129.80604475 pbc="T T T" +C 8.19814280 11.32893840 11.97502040 -0.28977033 4.93037209 -1.49772302 +C 9.48983400 12.18467740 11.81152460 -1.77588724 -2.54832985 0.06683543 +C 11.54629680 10.23810940 8.27249400 -7.23794833 -2.36438848 2.12102721 +C 11.28681320 9.72244020 9.75128680 -1.93014942 -3.94849077 -6.38239439 +C 9.89475740 8.62112580 7.45187940 0.28314322 3.39367933 3.87627132 +C 9.61689540 8.07020420 8.88904960 6.41112431 2.46390814 -2.11033540 +H 7.50187000 11.66389600 11.19417380 -0.36815091 0.05310591 -0.50719150 +H 7.74780940 11.62347220 12.87468880 -0.85923389 0.52708206 1.85596862 +H 9.35383760 13.18988920 12.01754640 -0.58671246 2.38469577 0.49433514 +H 9.81229000 12.06944960 10.82132140 0.57391391 0.04358425 -2.31381258 +H 8.82878520 9.70169280 11.20710020 0.22567477 -0.23635826 -0.46495348 +H 10.24948760 10.77044200 12.85811220 -0.52104818 -1.54278635 0.24692279 +H 12.45739860 10.55346400 8.12864380 5.18881144 1.64202928 -0.97310087 +H 10.78091080 11.01679300 8.13728900 0.17991601 0.63297699 -0.16105566 +H 9.15520540 9.41088960 7.27525460 -0.30029002 0.27341834 -0.22222731 +H 9.80100680 7.89501140 6.77495500 -0.12495399 -3.00758657 -3.05772093 +H 11.95516100 8.93327160 9.87265500 1.64127388 -1.63165467 0.68896354 +H 11.38413800 10.41671940 10.42432800 0.11832144 4.02143678 4.08986787 +H 8.69342880 7.76976560 9.03488480 -4.82781879 -1.45741991 0.80619419 +H 10.35477300 7.29611780 9.04857640 0.23130506 -1.08644357 0.09637708 +O 8.39830320 10.04131180 12.01561800 0.89221833 -4.67641000 0.39891703 +O 10.43542120 11.67212820 12.64378020 2.76169728 0.99513239 1.60321119 +O 9.93901020 9.09012940 9.81642820 -0.07985303 1.95840093 1.41563271 +O 11.21561020 9.20510800 7.32830000 0.39441696 -0.81995382 -0.07000899 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=5.0 energy=-129.32294227 stress="-0.0003337858217734892 0.0002359079798650873 0.000797962486409039 0.0002359079798650873 -0.003376236726821673 -0.0007103811185508969 0.000797962486409039 -0.0007103811185508969 -0.0017370921744010509" free_energy=-129.32294227 pbc="T T T" +C 8.08254820 11.18223420 11.73573980 1.47708596 -0.89399616 -1.79610138 +C 9.18800060 12.12416120 11.83042640 3.29637038 -0.58262371 -1.13041410 +C 10.88805980 7.94017360 9.29240680 -1.59778370 1.22794886 -0.20162798 +C 9.57425340 8.25782140 8.52462560 5.30457596 2.35811787 -0.01467746 +C 11.72704480 10.00964400 8.98952520 -2.62856168 6.14736564 0.56622676 +C 10.48003180 10.49694200 8.19915160 0.87313959 -6.39032742 2.40425979 +H 7.32549680 11.55717940 11.10931080 -1.41622845 0.65172178 -1.15887594 +H 7.70515140 11.01724080 12.65682200 -1.57669907 -0.57998765 3.40520543 +H 8.94249180 13.01973820 12.28239580 -0.77570908 2.10081472 1.39759877 +H 9.57619000 12.43933620 10.82584760 -0.19220902 -0.35713235 0.10874766 +H 8.76428440 9.97019520 10.42890720 1.27208468 0.15054463 -5.32731190 +H 10.31044640 10.73339780 12.40804800 -0.05824090 -9.91002613 -2.00364603 +H 11.10507420 6.93332260 9.16733320 1.00420962 -2.11438761 -0.43324570 +H 10.68479640 8.10072560 10.33802020 -0.02363617 0.30156782 1.04049193 +H 11.58892680 10.33649360 10.02407420 -0.21655385 0.17441199 0.83635848 +H 12.54419300 10.56574220 8.64131660 1.71696672 1.09104710 -0.73270600 +H 9.74637460 8.05463660 7.51946260 0.24833977 -0.95237203 -2.44505193 +H 8.77124340 7.78965420 8.86364640 -3.70493633 -2.31483729 1.79057125 +H 10.23472140 11.43007620 8.34769480 -1.51720987 5.11833906 1.13556025 +H 10.62796140 10.30886540 7.21036700 0.53361985 -0.50740313 -3.42229161 +O 8.55866940 9.91575980 11.30024780 -1.22879423 -0.80503136 4.82801507 +O 10.32493040 11.56367920 12.58001960 -0.80683390 10.19632274 1.64951880 +O 9.35305700 9.62870740 8.61578180 -0.92565062 2.75801363 0.43817918 +O 11.97384740 8.76631460 8.87572760 0.94265435 -6.86809100 -0.93478334 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=5.0 energy=-130.2181558 stress="-5.431065393811044e-05 0.00047167155617503816 -0.00028349968667823916 0.00047167155617503816 -0.0014223407958993484 -0.00023964565767304948 -0.00028349968667823916 -0.00023964565767304948 -0.002184792403381948" free_energy=-130.2181558 pbc="T T T" +C 8.50039140 11.02553140 12.25357180 0.93693236 3.02166054 0.34517200 +C 9.63165760 11.96695620 11.69382880 0.57767109 -4.46228074 0.65404796 +C 11.69076040 8.81691260 8.89062320 -3.79237497 -3.72090211 -1.89345440 +C 10.38185600 8.10373240 9.35126900 0.63802478 2.35958779 -3.46225902 +C 10.46695820 10.46558040 7.81794720 -0.40337157 -1.91186169 3.21067096 +C 9.14490940 9.83996000 8.32921200 1.96640094 -0.24957139 -0.91701089 +H 7.61261280 11.34856580 11.76739600 -1.53726155 0.12466127 -0.84970062 +H 8.35646380 11.33224540 13.30361680 0.15665616 -0.64472822 0.18103554 +H 9.48865880 12.96277460 11.87748320 -0.43631493 2.82058005 0.81755750 +H 9.67359840 11.80748420 10.62587380 0.13780428 -0.01708934 -0.93331328 +H 8.86589740 9.49291440 11.25678000 0.60951887 -1.76015716 -7.19237590 +H 10.80205280 10.62838300 12.45183600 -0.44874168 -3.73927751 0.56888532 +H 12.36729280 8.07792080 8.64170540 1.99369175 -1.86646208 -0.16597572 +H 12.02569260 9.41978240 9.58548260 1.89317143 3.42178905 4.04630606 +H 10.78172760 11.20329280 8.54768800 0.38900461 0.51030545 0.60939054 +H 10.32192740 10.96237460 6.94225420 -0.25853822 1.17957332 -3.06164622 +H 10.05019200 7.38511780 8.60971040 0.10001442 -0.60096093 -0.53181806 +H 10.50300640 7.66997940 10.24187600 0.41924977 -1.89963149 3.83035690 +H 8.43322160 10.59157300 8.51825300 -1.12956265 1.18295850 0.65909485 +H 8.75525580 9.22792800 7.53523100 -0.42534914 -0.81189115 -0.72767158 +O 8.78965360 9.70074500 12.10253040 -0.26131387 0.26428394 7.35750257 +O 10.87728820 11.52445160 12.29605100 0.25803010 4.42449780 -0.89293489 +O 9.36386980 9.06937700 9.48818160 -0.95083993 0.57774771 0.97401845 +O 11.46097520 9.44461980 7.70400520 -0.43250203 1.79716837 -2.62587807 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=5.0 energy=-130.43785233 stress="-0.00024315923409584685 -0.00013991956135776364 0.00013803248476411672 -0.00013991956135776364 -0.0012795901047266114 -0.00030487354743455265 0.00013803248476411672 -0.00030487354743455265 -0.0013211389571663383" free_energy=-130.43785233 pbc="T T T" +C 8.26739480 11.60536240 12.36218160 1.64767698 0.28739083 -1.11681538 +C 9.58289100 11.99819240 11.66382120 0.37351716 0.49399667 5.45712816 +C 10.19953700 10.12183240 7.58296620 0.81481851 1.55303458 3.11179700 +C 9.24889980 9.33303440 8.37593320 -0.90422340 -2.49820832 0.05502000 +C 11.97690860 9.00056100 8.63175420 0.44804217 0.05431028 2.08378455 +C 11.03200940 8.19880180 9.37755920 -0.56189871 -3.56999027 0.27047044 +H 7.47345680 12.10365380 11.88741500 -1.61215534 1.06776840 -0.77521100 +H 8.27021720 11.85173740 13.40102840 0.20488821 0.40353654 1.01355755 +H 9.76545440 13.07027540 11.85355480 0.17370511 -0.07792873 -0.10806050 +H 9.56406580 11.82830120 10.67509120 -0.08287485 -0.83813905 -4.04779570 +H 7.92951520 9.92587700 11.41313140 -0.21648836 -0.16624230 -0.96074012 +H 10.37235120 10.41372640 12.45369380 -1.53016116 -4.06449859 0.56961657 +H 9.80227720 11.13803620 7.48948560 0.26187406 0.25827487 -0.18643612 +H 10.38679480 9.69712480 6.65920960 0.61227678 -1.03208994 -2.30011469 +H 12.22891800 8.54067220 7.76451720 1.10730043 -1.87963547 -3.21462720 +H 12.86144000 9.17876800 9.20968340 0.98719586 -0.03444085 0.59500680 +H 8.93868460 9.77324780 9.30543420 0.03910804 0.91431895 0.86091955 +H 8.31920080 9.10739420 7.84642440 -0.17238624 0.00483074 -0.38756169 +H 11.37212900 7.15211040 9.56506380 0.25142413 0.35696469 -0.17036247 +H 10.80953100 8.57346400 10.32377440 -0.15071365 1.27751348 2.20157392 +O 8.10789000 10.23197460 12.29855700 -0.15445850 -1.82572143 1.16075246 +O 10.66076940 11.26146880 12.32104180 1.23664586 4.67244624 -1.21858780 +O 9.79044660 8.00922980 8.72410240 -0.71312228 0.91189307 -1.15168699 +O 11.44830500 10.21417740 8.39139740 -2.05999082 3.73061563 -1.74162733 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=5.0 energy=-130.77127561 stress="-0.00044938325815820074 0.0005970337649305937 -1.0258419569119206e-05 0.0005970337649305937 -0.0013538392658088648 -0.00030829457476003137 -1.0258419569119206e-05 -0.00030829457476003137 -0.00044897285396713736" free_energy=-130.77127561 pbc="T T T" +C 8.08362020 10.99312840 12.03061900 1.22102233 0.28974332 -0.09548069 +C 9.23481540 12.00297400 11.81180580 -0.02532497 -2.41960245 0.80313618 +C 11.27938200 9.24842980 9.87459480 -2.46558133 -0.75900208 -5.50336469 +C 11.79953880 10.10098200 8.75044420 0.14497371 -1.39574331 -0.77624341 +C 9.45408060 8.53809280 8.37591580 4.78926461 0.67807639 -0.27312965 +C 10.06285340 9.48514620 7.29494600 1.33081914 -4.84390559 0.66403492 +H 7.37260360 11.10751720 11.24412680 -0.98860789 0.15826574 -0.96900845 +H 7.60054960 11.19302300 12.97046760 -0.36924881 0.13860565 0.75766779 +H 8.89865240 12.99362460 11.90011720 -0.54594579 1.70899369 0.17827930 +H 9.64169420 11.83216560 10.82970300 0.32345151 0.02306910 -1.03266789 +H 8.89457040 9.38373280 11.22680200 0.18817942 -0.12219093 -0.64960698 +H 10.23756920 10.88931700 12.97409500 -0.12805468 -5.10322436 1.07135073 +H 11.41254160 9.64919180 10.76580120 0.42963921 2.02503410 4.42203563 +H 11.71093920 8.30953240 9.79205760 1.17751624 -2.31138480 0.09492398 +H 9.92303200 7.53703120 8.28622480 -0.24725535 -0.05380498 -0.28994857 +H 8.44039700 8.49154900 8.32988740 -3.28335834 -0.12939072 -0.00316545 +H 11.42112260 11.06817080 8.82179200 -0.97135731 2.22328767 0.22512200 +H 12.86428300 10.17877120 8.78754060 1.13969412 -0.07617883 -0.03632602 +H 9.91450500 9.03379700 6.34005500 -0.30511605 -0.35167550 -1.16110680 +H 9.62887380 10.37439560 7.33633380 -2.14078512 4.42447428 0.25521256 +O 8.56172680 9.65614580 12.09868720 -0.01192876 -0.05471978 0.70583709 +O 10.24968880 11.76440240 12.78373820 0.35410102 5.34941502 -0.85538385 +O 11.46477660 9.58416960 7.42939000 0.68012783 0.04949291 1.00121278 +O 9.83540200 9.05297820 9.65115780 -0.29622474 0.55236545 1.46661947 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=5.0 energy=-129.82683007 stress="-0.0010133148611227072 0.00023756296594188827 -0.0013617746456134033 0.00023756296594188827 -0.001539677235315204 0.00015583228887420302 -0.0013617746456134033 0.00015583228887420302 -0.0012422135326167906" free_energy=-129.82683007 pbc="T T T" +C 8.39576760 11.66876560 12.44244360 1.45817607 2.70527317 -0.75751123 +C 9.69760900 12.22172600 11.71524240 -2.59168295 0.08337551 1.30421299 +C 9.34432960 9.07867520 9.33923220 1.95993545 -5.85456395 0.43579949 +C 9.57596680 8.10857440 8.13631540 0.47499859 0.81605999 1.84880219 +C 11.61338320 9.80952960 9.06198820 -2.93756594 -1.52536703 -1.42172219 +C 11.75948160 8.79784920 7.87398220 -1.35266844 5.75307385 0.35043674 +H 7.69274420 12.51554860 12.56231460 -0.22879044 0.07465928 -0.28674491 +H 8.71334700 11.47055360 13.42043140 0.39999622 -0.98286981 1.83238899 +H 9.91176100 13.19653940 12.12356320 0.44790731 0.57493516 0.62660994 +H 9.36761220 12.43637500 10.73468740 -0.31078657 0.21146979 -2.09752525 +H 7.43769740 10.80774620 11.09643240 -2.66904179 1.46905874 -4.83618790 +H 10.60194920 10.65769460 11.37314720 -1.59663883 -7.70099530 -4.24609518 +H 8.74008620 8.59698680 10.11305060 -0.48643216 -0.04557071 -0.04863294 +H 8.95399560 9.92746480 9.04460620 -2.28990685 4.78409383 -1.76096370 +H 11.23452880 10.78372180 8.70906940 0.18287648 0.03453774 -0.19853488 +H 12.51041840 9.92355660 9.56922080 1.74625224 0.19317303 1.51695277 +H 9.88311800 7.12705000 8.51095660 0.28919867 -0.30140476 0.26876516 +H 8.64967180 7.97122420 7.67287240 -1.56510480 -0.14365647 -1.51678499 +H 12.32627580 9.29392800 7.12664680 1.34693096 0.38517449 -0.85274141 +H 12.15682060 7.94659060 8.16717520 2.17881277 -4.51116913 1.63074190 +O 7.84779100 10.56597600 11.84502440 1.92026639 -2.95690154 4.14916573 +O 10.77086500 11.39410100 11.78294300 3.15635298 6.57032872 4.38103393 +O 10.54720780 8.64231760 7.25928800 -2.28638879 -0.65208625 -1.28050439 +O 10.56677180 9.25834500 9.96549440 2.75330343 1.01937164 0.95903916 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=5.0 energy=-130.02244038 stress="-9.606551362804658e-05 7.94792773448514e-05 -0.0004741708187082791 7.94792773448514e-05 -0.0014214355960723304 -0.0005826947652836453 -0.0004741708187082791 -0.0005826947652836453 -0.0021326714268829258" free_energy=-130.02244038 pbc="T T T" +C 8.25330220 11.51984920 12.06325600 0.57915142 4.72832705 -0.43275370 +C 9.61907960 12.26353820 11.80801380 -3.09022178 -0.24034554 7.67966780 +C 10.67674740 8.69633380 9.95972180 -1.70382665 -1.00836255 -6.63901563 +C 11.83080220 8.70119340 8.91456980 -0.38662683 1.66397089 3.60640579 +C 9.20941300 9.41175460 8.13873060 3.64748462 -3.83357995 -0.61692898 +C 10.44701920 9.42130880 7.21347640 -1.18245605 -2.37908641 1.76771398 +H 7.52456540 12.04009380 11.44061780 -0.67177333 0.07039642 -0.73486524 +H 7.91702180 11.74501700 13.05412040 -0.07269560 0.08078022 1.20736738 +H 9.55604980 13.29853360 12.15377560 -0.23808980 0.35582048 -0.17844407 +H 9.86492360 12.21403080 10.89198400 2.01389107 -0.41903917 -7.21343933 +H 8.61985460 10.01665940 10.99571560 0.20216677 -0.35241683 -0.82896894 +H 10.32996380 10.74669460 12.74797500 -0.45378160 -1.69371693 0.13058332 +H 10.94862540 8.95399340 10.87420440 1.08417377 1.66611733 4.27387016 +H 10.22889500 7.70414600 9.93777860 -0.22661674 -0.55824235 0.22815302 +H 8.75171840 8.42159960 8.09568620 -0.48668881 -0.49559274 -0.43605038 +H 8.55907780 10.13145600 7.91095660 -2.88478285 3.11259042 -1.10078349 +H 12.32403480 9.67239640 9.00824260 0.35217945 0.65409286 0.04618940 +H 12.52781720 7.97344240 9.20651360 1.34358964 -1.40249610 0.43138115 +H 10.15544740 9.15134420 6.24927540 -0.32520828 -0.68381548 -1.95858264 +H 10.85867260 10.35723140 7.20522800 1.37471641 2.92301169 0.03182157 +O 8.33193240 10.21469880 11.89880260 0.15156041 -3.84027535 0.03589837 +O 10.56316960 11.65686600 12.66394960 1.63900956 1.28079351 0.20515106 +O 11.43513000 8.46242500 7.67179620 -1.68957463 -0.52566536 -3.50743011 +O 9.63223960 9.61639520 9.41896580 1.02441984 0.89673389 4.00305952 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=5.0 energy=-128.84394722 stress="-0.0006152589216460998 0.0001287478841733452 0.0003928970887652089 0.0001287478841733452 -0.0017530668364125466 0.00010486275846174176 0.0003928970887652089 0.00010486275846174176 -0.0016506239672124917" free_energy=-128.84394722 pbc="T T T" +C 8.10041780 11.77028900 12.35150500 2.10450613 -1.49913478 -8.19896344 +C 9.47328160 12.25368600 11.74143620 -0.85761372 -1.32130463 7.85442229 +C 9.37425620 8.47225000 8.77318540 5.27888277 1.02299173 -0.30896336 +C 10.46344580 8.65717820 9.86725520 -2.26645490 0.57634920 -0.96142094 +C 10.97446920 9.35500680 7.20252340 -0.24288656 -3.89702852 4.67285322 +C 12.05623040 9.47661080 8.33837360 -8.96518711 1.87332600 2.15918322 +H 7.36869320 12.34747720 11.85791100 -1.50272249 1.10108248 -0.34823672 +H 8.03639620 11.81014120 13.32003380 -0.14401940 -0.01613996 5.66777647 +H 9.59470760 13.25519440 12.06488480 0.42379619 1.46443320 0.26952855 +H 9.52948780 12.19497140 10.77336420 0.12168191 -0.60329289 -5.89400443 +H 7.80373900 10.32467580 10.96443040 -0.37252565 0.33873190 -2.80852796 +H 10.30023240 10.66917260 12.37663040 -2.44266646 -9.18515529 -0.45195856 +H 8.44390220 8.61397640 9.08470380 -4.26998253 0.80042337 1.68278664 +H 9.47080840 7.51171820 8.39522620 0.15745247 -2.55376450 -0.96593983 +H 11.11584240 8.36035280 6.79232960 0.04854413 -0.62582967 -0.58813098 +H 11.09062220 10.04724420 6.50827160 0.22955922 3.48866481 -3.30825724 +H 10.26867620 9.61752760 10.31309120 0.02702641 1.18294818 0.43429926 +H 10.27105880 7.94972340 10.62829340 0.22651600 -1.27201264 1.11783791 +H 12.94546240 9.33895200 8.04220340 6.94478510 -1.20517432 -2.27404431 +H 11.89037120 10.48054000 8.77290740 0.45205582 0.31804092 -0.07897026 +O 7.92003220 10.37786220 11.87884060 0.36462189 0.16541309 4.08431292 +O 10.52005280 11.49160740 12.41377500 2.32200725 9.56511145 -0.19006783 +O 11.74109560 8.56108060 9.38622980 1.82171112 -1.10194835 -0.40150550 +O 9.61781540 9.40182140 7.74256220 0.54091242 1.38326922 -1.16400913 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=5.0 energy=-129.30899385 stress="-0.0013192430925278423 -0.0005992812075366416 -0.00038311963988933023 -0.0005992812075366416 -0.0011472321379163643 -0.00021747806420119748 -0.00038311963988933023 -0.00021747806420119748 -0.0010177495532207933" free_energy=-129.30899385 pbc="T T T" +C 8.24837980 11.60955540 12.14808780 1.69369148 -1.24715028 0.00509215 +C 9.57301360 12.36064780 11.99672940 0.21939399 -8.71630770 -3.59658679 +C 10.74537000 10.31358720 9.02002500 3.85650628 0.92383077 -1.03108567 +C 11.48318560 9.72214740 7.76168720 2.15036585 -1.37850589 5.37201916 +C 9.51552800 8.29990860 9.35228100 6.36504965 3.88123688 -2.61587166 +C 10.27274260 7.74472000 8.18103560 -0.24840677 -0.68288528 -0.95761482 +H 7.48973660 12.14731780 11.70332120 -2.08055147 1.44718265 -1.33836606 +H 8.00160060 11.52455040 13.17912600 -0.20872808 -0.29131704 1.27421255 +H 9.58335180 13.19740580 12.45090780 0.37803784 6.08809673 3.59166258 +H 9.73399220 12.46982760 10.91617880 0.16229088 0.45465056 -0.23540011 +H 8.55196880 10.25880400 10.75418700 1.20009377 0.16648516 -3.86848765 +H 10.36405120 10.64547580 12.39430440 -4.06458372 -11.21439492 -1.34052043 +H 10.67375540 11.39875500 8.86296060 -0.31561470 0.21565596 0.05495693 +H 11.40393980 10.18658100 9.91813140 -0.09817157 -0.13218301 -0.20536798 +H 10.10799000 8.13196760 10.17981440 1.14227593 -0.61986870 2.53252177 +H 8.61328740 7.98402640 9.42849140 -6.23871828 -1.86961958 0.51711270 +H 10.98726880 9.94945600 6.93384420 -2.40879669 0.92252489 -4.06104649 +H 12.52463520 10.08344240 7.72223100 -0.15275474 -0.05709547 -0.03424754 +H 10.43367960 6.67280780 8.27022160 -0.08763554 -0.52020199 0.23470796 +H 9.71534420 7.89537400 7.25603860 -0.64016843 0.05960709 -0.42937087 +O 8.28083260 10.25328260 11.62729740 -1.01609519 0.58187202 4.22209739 +O 10.62019320 11.43254800 12.47751180 3.71042753 12.76349640 1.36076675 +O 11.56038440 8.27748540 7.96657420 0.59927652 0.97073891 0.06162913 +O 9.53158400 9.78834320 9.18150440 -3.91718454 -1.74584817 0.48718699 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1,4-dioxane perturbation=5.0 energy=-130.10900544 stress="-0.0008002443259718798 -0.0005521556540740656 0.00042858566969797095 -0.0005521556540740656 -0.001036859381439802 -0.000520401957671607 0.00042858566969797095 -0.000520401957671607 -0.0010429161231710316" free_energy=-130.10900544 pbc="T T T" +C 8.36190220 11.42765080 12.26276500 3.69873930 -2.45980740 0.49424587 +C 9.64563040 11.99527220 11.60926860 -0.35647559 -3.38826618 -0.57934467 +C 11.80699460 9.47235660 9.15000760 1.50678206 -0.03509135 -5.23356029 +C 11.10279040 10.17203700 7.94728100 1.16066922 0.65050768 3.64371232 +C 9.87195680 8.14658700 9.49613320 5.24579051 2.00579558 -5.99802618 +C 9.21298740 8.87119520 8.27738920 2.38349901 1.08686984 1.84990593 +H 7.61304060 12.09240900 12.18246420 -3.10044495 2.66702095 -0.33562747 +H 8.58166740 11.23746320 13.32179760 -0.04833551 0.09037232 0.12474453 +H 9.84075760 12.94756760 11.98563600 0.68333948 1.81671185 0.82648264 +H 9.45290260 12.06325360 10.53227580 -0.03986684 0.24710190 -0.45057427 +H 7.71389520 10.25708500 10.85267300 -0.49597688 0.16241281 -1.44712886 +H 10.68273780 10.35000340 11.40182080 -1.07546871 -5.42870066 -3.03916264 +H 12.45858480 10.11988480 9.61914120 1.62289105 1.83381781 1.20648479 +H 12.42716880 8.65831200 8.72556640 0.22319375 -0.31381310 -0.21604582 +H 10.39648460 7.25313680 9.07679260 -0.25728541 0.06511636 0.33964497 +H 9.23620940 7.91894820 10.19067280 -3.63777859 -1.14174313 4.51968349 +H 10.66400080 11.07119500 8.36103760 -0.74041074 0.89202546 0.41063364 +H 11.79842320 10.50716280 7.26946180 1.94849548 0.62106834 -2.05608690 +H 8.56792680 8.24174320 7.76880400 -1.35550502 -1.41600154 -1.33319376 +H 8.67458340 9.72347820 8.67804760 -0.53584570 0.65354004 0.15612655 +O 7.99577860 10.14136000 11.74804500 0.37668274 -0.22601093 1.16098634 +O 10.79538020 11.12574640 11.81213360 0.33552436 6.59800766 3.29282834 +O 10.21254240 9.37655900 7.35825520 -2.74620804 -2.56305358 -1.47123859 +O 10.95440060 9.02504640 10.01859600 -4.79600499 -2.41788073 4.13451002 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=5.0 energy=-130.96563577 stress="-0.001035840230380673 -0.00023422785923103644 -0.0003621273600349368 -0.00023422785923103644 -0.0017014472840321702 0.0003637915648207167 -0.0003621273600349368 0.0003637915648207167 -0.0025730150262344913" free_energy=-130.96563577 pbc="T T T" +C 8.03724500 10.86603880 12.26438520 -0.73453033 -0.57712749 -3.10905837 +C 9.24000740 11.70171740 11.92205180 -2.91923930 -0.64316293 -0.63433057 +C 11.12587840 9.37313360 8.18825100 -0.67881567 1.09754068 -0.71981716 +C 11.42580940 8.28078700 9.15892740 -2.77445947 0.71029464 0.95459452 +C 9.77481520 10.13728580 8.37814340 5.12922603 1.70302353 1.58531239 +C 12.67754140 7.56423300 8.94128700 -2.97386304 -2.54366394 0.89844107 +H 7.07114960 11.36482980 12.08255300 0.09504551 0.28790394 -0.14663950 +H 8.04444420 10.59385020 13.25277240 0.14103255 -1.05773990 2.72041517 +H 9.20878740 12.53935060 12.50967700 0.05840378 2.57381227 1.92523142 +H 9.09237760 12.05591960 10.93972240 -0.08671381 0.63782233 -2.05921214 +H 7.92040280 9.75094200 10.68945500 -2.50136323 2.74927952 -13.55289865 +H 10.27708160 10.19114720 11.87065420 -0.46956311 -4.80230948 -1.27284799 +H 11.92302200 10.11186240 8.14622340 0.37399248 0.47560279 0.27712315 +H 11.10750180 8.99930720 7.17872880 -0.04433447 -0.64312558 -0.98973980 +H 10.51440960 7.62779920 9.16527920 0.56700932 -0.15933603 0.00040920 +H 11.37608460 8.75542640 10.14843280 0.26555558 -0.05479689 0.40895946 +H 9.01776280 9.50613020 8.36312040 -3.98031707 -3.38267194 0.00490420 +H 9.85629040 10.63209720 9.35342680 -0.25514261 -0.19347741 0.40318961 +H 12.66589020 7.09635480 8.01845640 0.05884387 -1.15069348 -2.30439839 +H 13.45242000 8.15969120 8.97862720 4.36173801 3.32577787 0.26046519 +H 12.79316420 6.79268920 9.67034800 0.26915982 -0.81240606 0.80850974 +H 9.60201540 10.92610160 6.60304500 0.00396815 -0.40479472 -0.78922198 +O 8.06270920 9.60477040 11.48082300 2.59467963 -1.98016454 14.39854048 +O 10.38664280 11.05398480 12.09323100 3.81857220 2.80763587 1.74423920 +O 9.60459360 11.19075760 7.52191320 -0.31888482 2.03677695 -0.81217025 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=5.0 energy=-130.54835255 stress="-0.001091455403416657 -0.0005232608684436997 4.01249332722756e-05 -0.0005232608684436997 -0.0024282094492537485 -0.0008040323602754697 4.01249332722756e-05 -0.0008040323602754697 -0.002198910141530384" free_energy=-130.54835255 pbc="T T T" +C 7.86523700 11.13370680 12.39338800 -0.32492338 -0.76641761 -2.53626545 +C 9.05361800 11.95670000 11.98166680 0.74720833 -4.63630783 -0.56554250 +C 11.27280940 9.10346320 8.27843420 -2.81845065 1.06680223 1.15265243 +C 10.40329520 9.05494320 9.57452420 3.23448196 -6.73349531 -2.36468508 +C 10.59673480 9.91956320 7.18565400 3.33330996 -0.68909287 2.42291968 +C 11.12785360 8.24741500 10.69043900 -5.67648198 -1.01679408 -1.26482814 +H 6.93338740 11.57493980 12.02941920 -0.30267821 0.28731414 -0.20426849 +H 7.79220800 11.07290840 13.41879620 -0.07587130 -0.31581728 2.64793037 +H 8.99830260 12.88588500 12.34450500 -0.08532887 3.87634071 1.67054732 +H 9.06725580 12.00029800 10.91422300 0.12174690 0.20082971 -1.37992431 +H 7.91004660 9.72953120 11.08649720 -0.62274672 -0.20900324 -12.80416089 +H 10.19825460 10.46435820 12.36066480 -0.72517172 -7.10303459 -0.83709608 +H 12.19698660 9.49889220 8.52816720 2.17649077 1.25044359 0.40421538 +H 11.47137840 8.14116280 7.93685320 0.19674705 -2.26539666 -0.75594605 +H 9.49567540 8.56478580 9.30079180 -1.14256470 -0.55091671 -0.05256555 +H 10.21275140 9.94091740 9.86661280 -1.39639680 6.67779013 2.22898051 +H 9.70459320 9.55458520 6.95329340 -4.48056415 -1.92079793 -0.92615726 +H 10.48284980 10.88973220 7.51440220 -0.58171035 2.55770023 1.14840433 +H 11.31188300 7.24968760 10.37906120 0.41175218 -1.20105967 -0.55987465 +H 11.95493700 8.67669660 10.99370120 4.44407439 2.34809318 1.60630491 +H 10.41702880 8.13611660 11.53296320 0.26049795 0.13807387 0.10924185 +H 11.58486120 9.20960280 5.67523240 0.01215143 -0.47886499 -0.11190966 +O 7.94702540 9.75104500 11.91116640 0.77232877 0.98242559 13.20060510 +O 10.26844960 11.32998080 12.45281740 0.49370682 7.66272589 0.80525839 +O 11.38030680 10.05032400 6.09728820 2.02839231 0.83845950 -3.03383615 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=5.0 energy=-131.56226117 stress="-0.00023120656935752488 3.4841033925540105e-05 0.00019549356539955325 3.4841033925540105e-05 -0.0022876086646239496 0.00010729436927756723 0.00019549356539955325 0.00010729436927756723 -0.0013850277436279017" free_energy=-131.56226117 pbc="T T T" +C 7.96038400 10.85345660 12.17319460 -2.01490242 -1.77099024 -0.11379848 +C 9.07694320 11.66860660 11.93812260 4.47148928 2.27969180 -1.01774585 +C 11.15064740 9.34654120 8.10273600 -2.39595183 -4.16119154 6.35532428 +C 11.60360020 9.92589560 9.51078380 2.35849770 1.90958687 -5.83794457 +C 9.60700640 9.05702420 8.06784120 3.07564375 0.60010992 3.89285561 +C 13.14273360 10.19488140 9.46742620 -3.90183703 2.07406317 1.09066322 +H 7.06067620 11.29291700 11.77799560 -0.85557120 0.54567533 -0.34238994 +H 7.80643800 10.69818880 13.21030860 -0.22115463 -0.13546746 1.50657135 +H 9.01476060 12.66741260 12.38292240 -0.25524732 0.11746132 0.28367907 +H 9.26963020 11.88280540 10.85062820 -0.33839647 -0.28791502 0.24545407 +H 8.07980240 9.56979080 10.69242880 -0.01199988 0.03907873 -0.70036968 +H 10.31715500 10.22370180 12.26502860 -0.05380168 -3.65967576 -0.83618851 +H 11.39766860 9.89525700 7.35307840 1.71801098 3.97840386 -4.87722651 +H 11.64005600 8.37971040 7.99824300 0.34469768 -0.49503411 -0.21547427 +H 11.35300220 9.33870840 10.26469380 -1.23759476 -2.96404545 3.53566710 +H 11.10682960 10.85659720 9.58759540 -0.69053164 1.35974348 0.50023188 +H 9.34910460 8.46143820 8.97558840 0.10358674 -0.20956953 0.04038192 +H 9.13949340 9.97589160 8.22817700 -1.12579511 2.06846275 0.23814366 +H 13.66520980 9.35770540 9.37398200 2.40331166 -3.94710309 -0.41313354 +H 13.40193480 10.85860920 8.70429260 0.32881033 1.18140845 -1.68148012 +H 13.40317660 10.68736860 10.36164940 0.61291398 0.62805645 1.53927537 +H 9.51100220 7.71746220 6.78778320 1.10199761 -2.66335731 -0.63950829 +O 8.13615600 9.54633660 11.65162880 0.14977226 -0.98638611 0.27706051 +O 10.33649540 11.11356160 12.47239780 -0.85357464 3.86196679 0.70023035 +O 9.15043660 8.55002100 6.95197260 -2.71237338 0.63702672 -3.53027863 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=5.0 energy=-130.95696086 stress="-0.0007107504286458753 0.0003965686440254915 -0.0009193109554079945 0.0003965686440254915 -0.0021884007571208223 -0.0007832391034225733 -0.0009193109554079945 -0.0007832391034225733 -0.0029817206405212825" free_energy=-130.95696086 pbc="T T T" +C 8.16280840 10.91562800 12.53545520 1.50207735 -0.18948584 -2.58135183 +C 9.28016540 11.61528620 11.72771100 0.03313321 -2.55006398 3.25921139 +C 10.76268140 9.69303180 8.25233320 -2.78169409 -0.56586226 2.13698530 +C 9.81131540 8.63905280 8.95410380 1.71226048 2.62655262 0.92855316 +C 12.19250020 9.40517860 8.26151360 -1.42268787 1.37963997 -3.15434501 +C 8.34372780 8.93100700 8.90772540 1.30941599 -5.02908626 -0.54311698 +H 7.26987540 11.39900760 12.31127520 -2.27621773 0.92513567 -0.62677012 +H 8.32618420 11.07189360 13.53502760 0.63094856 -0.00147051 2.87625177 +H 9.35873740 12.60690620 11.99222260 0.07808794 2.66296414 0.77067585 +H 9.07759520 11.55384300 10.74188340 -0.83262061 -0.24687474 -3.91152197 +H 7.83587700 9.39256660 11.48095720 -3.69048496 -1.76836895 -10.35396549 +H 10.38600660 10.13156520 12.11498880 -0.72427150 -4.92676327 0.50144151 +H 10.34847160 9.84203000 7.31245740 -0.40106236 0.11160866 -2.55976602 +H 10.53214340 10.62184500 8.73188540 0.12488376 1.17800344 0.78209177 +H 10.16551140 8.57022680 9.97602640 0.05892773 -0.00444131 0.80948153 +H 10.08899380 7.73785040 8.54596760 0.16142028 -2.70578937 -1.23378623 +H 12.52743740 9.27875040 9.18353840 1.79486868 -0.59066560 4.61280719 +H 12.34145360 8.54381640 7.71503880 0.56895414 -2.49386759 -1.19998920 +H 8.08996400 9.82249300 9.24714540 -1.27109956 4.32075268 1.73341040 +H 8.05125640 8.81343200 7.91073660 -0.86018444 0.19711855 -1.99718995 +H 7.80372000 8.09913460 9.41174520 0.00438780 0.47030549 0.21516598 +H 12.89721140 11.16818180 7.99090920 -0.07648735 3.20824994 1.79627704 +O 8.11124700 9.52445520 12.26127420 3.78735649 1.47175542 10.50644494 +O 10.52430340 11.01278800 12.01624740 1.53557559 4.60774559 -0.45331877 +O 12.91216540 10.37081440 7.54737500 1.03451248 -2.08709250 -2.31367626 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=5.0 energy=-132.17805798 stress="-0.0005506764476187768 -0.00016213923398176203 1.0994955095028187e-05 -0.00016213923398176203 -0.002120868558363625 9.532283645715772e-05 1.0994955095028187e-05 9.532283645715772e-05 -0.0005484284432769075" free_energy=-132.17805798 pbc="T T T" +C 8.09615920 11.00783840 12.42258720 -1.74194304 -2.47278942 -0.30083218 +C 9.22063280 11.77938120 11.89897760 -2.26507338 1.77775038 -1.95971913 +C 11.24749860 9.46684520 8.14980680 -2.01187889 -4.16971171 0.12321895 +C 10.04551800 9.20304400 7.24234380 1.02857948 0.50640333 -1.26148950 +C 10.88080980 9.10833480 9.55755380 0.87321135 2.65217167 1.16360184 +C 10.35244460 9.43916020 5.74641400 -1.31905048 -3.18852594 1.42802952 +H 7.07684160 11.35097740 12.19603640 0.11817977 0.60549570 -0.42542022 +H 8.10134920 10.93163440 13.48012720 0.32943407 -0.10113092 1.49060384 +H 9.07116120 12.80566500 12.25939580 0.44531865 0.30059824 0.23821307 +H 9.01828840 11.87128060 10.79130980 0.47085179 -0.04192095 0.10092754 +H 7.96657620 9.52772040 11.12124600 -1.02500254 -0.18109724 -4.81711334 +H 10.37544300 10.34357800 12.18196660 0.00147052 -2.52111324 -0.05180947 +H 12.02723080 8.78718820 7.85601140 0.91507853 -0.30517071 -0.34488038 +H 11.56009000 10.41507740 8.07601420 1.29885326 3.88520956 -0.30793189 +H 9.24339480 9.83992560 7.51250920 -1.12947390 1.08775556 0.48636786 +H 9.64318880 8.21926100 7.35618080 -0.11804220 -1.17649976 0.27222145 +H 9.98255500 9.64657740 9.88135400 -0.35249147 0.36700478 -0.04943966 +H 10.65278400 8.11723740 9.70942420 -0.45833367 -2.76400793 -0.02046565 +H 10.70876640 10.36201540 5.58968260 1.50034454 3.79662679 -0.60019270 +H 11.08265940 8.72785800 5.39995480 0.58541152 -0.52588370 -0.27737271 +H 9.47405780 9.31896060 5.13231540 -0.65734823 -0.14347991 -0.34295387 +H 11.96390060 10.25064120 10.66962840 0.29265989 5.92832178 0.92156350 +O 8.14615080 9.58041360 11.99924900 1.29340135 1.00404954 5.06319872 +O 10.42804680 11.27543380 12.20904240 2.35141641 1.63913696 0.70334014 +O 11.92839880 9.37606760 10.53496140 -0.42557334 -5.95919286 -1.23166573 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=5.0 energy=-131.76104484 stress="-0.0005000225815303571 0.00030339603242823706 6.48892005102962e-05 0.00030339603242823706 -0.0010355448447197813 0.0003751047495000372 6.48892005102962e-05 0.0003751047495000372 -0.002639485107383737" free_energy=-131.76104484 pbc="T T T" +C 8.10927920 11.18929140 12.51856180 -3.05925734 -1.38901790 -1.53721648 +C 9.24291700 11.81951400 11.85475360 1.80251678 0.57994726 6.30703095 +C 10.75639320 9.22293360 8.02221120 2.94278410 -0.48615589 -0.18539406 +C 9.87295500 8.98880360 9.14666260 -2.65155979 0.22971917 -0.94189746 +C 12.13689040 9.86647060 8.37507980 -3.29739082 -0.44631525 2.79076115 +C 8.50853500 8.37314580 8.74767900 0.40509253 2.54932070 1.83270940 +H 7.13696880 11.70421620 12.31775200 0.35933872 0.12006804 -0.16482422 +H 8.14874160 11.11990940 13.55767240 0.63286131 0.06377232 2.06812089 +H 9.37153540 12.82681500 12.31630960 -0.13147201 -0.10909933 -0.50281771 +H 9.11078740 11.88027840 10.89270240 -0.58700159 0.45127751 -5.88322991 +H 7.70300160 9.74684920 11.26374200 -1.60615573 -0.17720660 -5.99752862 +H 10.24475920 10.23951600 12.14837180 -0.81397677 -4.42077714 -0.36255656 +H 10.99144700 8.31173960 7.48576720 0.08380805 -0.76260178 -0.24320962 +H 10.33614220 9.83842920 7.30847040 -1.36497300 1.70941381 -1.84526201 +H 9.71366480 9.89170700 9.68398760 -0.34145219 1.28894406 0.62760422 +H 10.30293780 8.36376160 9.82394240 1.55553977 -2.15003050 2.22785883 +H 11.93503820 10.81175880 8.88949360 -0.15593264 0.57723166 0.30503688 +H 12.60529360 9.24293100 9.11344380 0.43969647 -0.63177524 0.77076329 +H 7.97008060 9.06729780 8.13354700 -0.53111779 0.58081114 -0.68319265 +H 8.61865640 7.49741000 8.23612960 0.40534360 -2.68281281 -1.55964223 +H 7.88310680 8.18167020 9.61882040 -0.14980000 -0.14340539 0.37407515 +H 12.67977740 10.57712900 6.70542360 -0.45113479 0.83655137 -0.96408782 +O 7.92659200 9.77602120 12.11761920 1.97156728 0.77859787 6.05021175 +O 10.43002560 11.12129540 12.22438760 1.43247104 4.11203917 0.03454380 +O 12.99338320 9.99319020 7.38176940 3.11020481 -0.47849625 -2.51785695 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=5.0 energy=-131.00661525 stress="-0.002232449115512646 5.6781068216171546e-05 -0.00023744991972860028 5.6781068216171546e-05 -0.0010283978236914242 -0.0003257834331269753 -0.00023744991972860028 -0.0003257834331269753 -0.002377583888409215" free_energy=-131.00661525 pbc="T T T" +C 7.99549120 10.74875880 12.31276760 1.94320681 1.46315606 -1.62126371 +C 9.25417480 11.65899080 12.04118520 -4.01089167 -0.17813358 -1.34696372 +C 11.01285720 9.43732240 8.00967760 -2.29598590 -2.49844849 2.49131362 +C 10.37655960 10.56832480 8.62370040 0.14714927 4.28722585 1.12705163 +C 11.14280660 8.26347580 9.01057500 -1.05975078 -0.38832019 -4.61873303 +C 10.20437940 11.84324920 7.71459280 1.02399661 -0.35193395 4.58695303 +H 7.11654760 11.30688180 12.13084080 -1.44846887 0.84944243 -0.59041942 +H 7.99533680 10.55985340 13.32774760 0.03613637 -1.15278848 2.44284489 +H 9.18395260 12.53286780 12.61105600 -0.12057739 1.65539016 1.40296612 +H 9.15120440 12.00534620 11.01366400 0.02380590 0.21559347 -0.97147330 +H 7.95917020 9.71105640 10.74404020 -1.51821486 1.96601755 -10.43292732 +H 10.30117360 10.16551700 12.01098500 -0.19316970 -4.12409827 -1.21474386 +H 10.44334480 9.12494600 7.19480760 -1.12221900 -0.89769222 -1.77210944 +H 11.90965000 9.68816960 7.67621400 4.51754355 1.13565451 -1.65453001 +H 10.88898980 10.92480760 9.55409320 0.19646144 -0.26738514 -0.40778706 +H 9.41335780 10.39235840 8.99307820 -1.98397782 -0.91487877 0.55259266 +H 11.68834440 8.53820660 9.79480480 2.67612279 1.25245723 3.65163154 +H 10.19574840 7.97934480 9.34044500 -2.01727387 -0.41311461 0.77638557 +H 11.13944040 12.16236240 7.41110540 2.30884404 0.81201944 -0.85437252 +H 9.66398760 11.62598640 6.91781580 -2.73417804 -1.07117203 -3.98663463 +H 9.74594880 12.69773740 8.22977420 -0.13338759 -0.14754535 0.25871116 +H 12.49764320 7.25545160 8.07620220 2.66275373 0.44989915 -0.95414183 +O 8.07356640 9.56493560 11.56416920 1.55909888 -2.69982524 10.39176246 +O 10.39210920 11.02992800 12.26852840 3.73903720 1.99886737 1.94347834 +O 11.64289620 7.08922880 8.38507880 -2.19606110 -0.98038690 0.80040882 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=5.0 energy=-130.05660367 stress="-0.000399834469985046 0.0005071983010176752 -0.0007353451515300004 0.0005071983010176752 -0.0012894534929416442 0.0001957441994400122 -0.0007353451515300004 0.0001957441994400122 -0.0034076014898244606" free_energy=-130.05660367 pbc="T T T" +C 7.99662600 10.94275280 12.39835800 -0.48939173 0.34142998 -12.36603331 +C 9.25517880 11.61641220 11.75870300 -0.39441224 -5.08494088 2.67062885 +C 11.01608240 9.19795500 8.14403680 -0.67621332 2.02266717 4.76398720 +C 9.68134960 8.95294620 8.89671840 1.40459027 -2.89049887 -3.57425145 +C 11.56970100 10.61625600 8.51711420 6.48303832 -8.48945025 1.84385113 +C 9.04601460 7.58767800 8.46433720 0.03678417 1.80113873 4.53455375 +H 7.10966760 11.50231880 11.98917980 0.25571165 -0.17540361 0.58060254 +H 8.01594660 10.94101160 13.31326620 0.26510745 -0.26125282 9.98329982 +H 9.34401320 12.55581260 12.10820220 0.75333153 3.49368054 1.49886738 +H 9.18800700 11.63480520 10.73880260 -0.39867475 0.03633669 -3.16473174 +H 7.78356460 9.53425440 11.03166480 -0.84629381 0.13192117 -6.02285341 +H 10.18819840 9.96597380 12.12306400 -2.35246007 -7.96763740 -0.30538479 +H 11.71426980 8.44317160 8.41303300 0.97872559 -0.76114196 0.43095022 +H 10.87435440 9.14413940 7.16458160 -0.76487030 -0.20642995 -4.73352985 +H 9.03210160 9.71736100 8.69243320 -1.99545422 2.28744644 -0.67915792 +H 9.86829020 8.95850180 9.89220660 0.59772774 -0.12301298 3.45637378 +H 10.97571480 11.28961440 8.30602560 -6.05084270 7.01953400 -2.35525846 +H 11.79457740 10.61012020 9.57615660 -0.20514241 0.16877980 0.66905390 +H 8.83020880 7.53866160 7.48497640 -0.84906579 -0.14482371 -3.75353366 +H 9.69551400 6.80656320 8.75893820 1.03249024 -1.15949170 0.13169245 +H 8.14327140 7.42394440 9.08340960 -0.13089830 -0.01238421 -0.35266688 +H 12.78444000 10.76261220 6.99948300 -0.09614553 -0.00673358 -1.73718214 +O 7.90031040 9.56242220 11.90681560 0.99602903 0.46250113 6.96699596 +O 10.39978080 10.80153500 12.14387480 2.22776710 9.00812157 0.15022475 +O 12.87592360 10.78609880 7.93666120 0.21856207 0.50964472 1.36350187 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-butanol perturbation=5.0 energy=-131.6823095 stress="-0.0006036766218177986 -6.75735549966652e-05 -0.0001443020619565391 -6.75735549966652e-05 -0.0011697135045349927 0.00023658202540162795 -0.0001443020619565391 0.00023658202540162795 -0.0022516285365584083" free_energy=-131.6823095 pbc="T T T" +C 7.90070280 11.11884940 12.51601660 5.13434210 -2.90158309 -0.20914449 +C 9.27480820 11.85851780 12.30553700 -1.42376543 -4.93629803 7.63943270 +C 10.76259860 9.46629780 7.89109060 2.21745092 -1.20294130 -3.90281412 +C 11.94111080 8.44304800 7.83119900 -0.39940317 1.96183062 -2.07568979 +C 10.06810840 9.43173060 9.09799060 -1.85713094 -1.38816089 3.37539313 +C 12.69476980 8.44031600 6.47438440 -0.23988849 0.94134579 1.44423296 +H 7.15692000 11.69896440 12.22152460 -3.84187498 2.73151220 -1.57477131 +H 7.78694980 10.82858600 13.53745980 -0.09285327 -0.11566211 1.03102756 +H 9.28755200 12.63521680 13.00059800 0.17848718 1.85334171 1.21676500 +H 9.36399060 12.16519560 11.42248460 0.94172291 2.51164297 -7.73459579 +H 8.13278160 10.04778740 10.92731860 0.99553193 1.14889684 -5.46194185 +H 10.10202060 10.14234120 12.47922040 -1.37954978 -4.43819858 -1.27215960 +H 11.16261740 10.43247960 7.68661860 0.45197513 1.29824694 -0.13975246 +H 10.08890740 9.26182020 7.03004540 0.02163935 -0.11603897 0.09772706 +H 11.53511860 7.50367620 7.96596780 -0.95511499 -2.45537849 0.50698889 +H 12.61213760 8.62940060 8.62309640 1.05926464 0.32801047 1.23402263 +H 9.69678180 8.43538180 9.38280740 0.19644173 -0.60705896 -0.24508868 +H 10.63931720 9.72804880 9.94317500 1.27625105 0.29216021 0.97805952 +H 12.03162840 8.25041180 5.66537740 -0.85565847 -0.27607752 -0.94929415 +H 13.14724000 9.41899580 6.29772940 0.21154007 0.20710031 -0.07875502 +H 13.46615960 7.69521000 6.45952160 0.67383749 -0.59149302 0.02929543 +H 8.38305500 10.16737320 8.50328460 -1.63516359 -0.37326480 -2.03715062 +O 7.97534180 9.85488540 11.78537600 -1.39725274 -0.72818789 5.68722521 +O 10.36601000 10.97025840 12.71751780 0.89494851 4.85472446 0.73508921 +O 8.97709900 10.28743340 9.20588740 -0.17577713 2.00153115 1.70589857 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=5.0 energy=-115.33168281 stress="-0.001596197264895204 0.0003592650039498068 0.00013762773538032145 0.0003592650039498068 -0.0010155241056929048 0.0003472877663900562 0.00013762773538032145 0.0003472877663900562 -0.0016870337794907863" free_energy=-115.33168281 pbc="T T T" +C 8.16047680 11.06734280 12.17453680 -0.63391660 0.77340771 -1.80877484 +C 9.30337920 12.03410020 12.00926620 -2.14272646 -1.75163491 4.49665731 +C 11.18147900 9.35457280 8.79664880 1.03305648 -2.84654416 -1.65972833 +C 10.51315480 8.60835980 7.62360540 2.39656618 -1.48842773 1.67568780 +C 10.98309460 10.78936100 8.78903480 -1.39479974 -0.18196441 0.39396036 +H 7.22006440 11.51930980 11.86511680 -0.55985457 0.41465889 -0.22054718 +H 8.01886000 10.74708800 13.15507600 0.02979516 -0.40937366 2.20320206 +H 9.15004220 12.84584540 12.68132160 -0.43545045 1.28192196 0.59461218 +H 9.37352280 12.36355160 11.09319220 0.21244774 2.00844444 -5.52644282 +H 8.34806760 10.04450900 10.51344020 -0.05837496 0.17490356 -0.79899300 +H 10.50202060 10.58922040 12.13599420 0.17813238 -3.83299259 -1.38300372 +H 10.81323560 8.85644060 9.63934400 -0.78401229 -0.58956475 1.99269320 +H 12.24689500 9.04563340 8.77193060 0.06888217 0.38530613 -0.02221358 +H 9.51086200 8.74813420 7.64184120 -3.59125074 0.39980223 0.25652766 +H 10.84006140 9.01511040 6.73724700 1.07015292 1.11290049 -2.59050469 +H 9.93430020 11.03687520 8.81824440 -0.85484439 0.26209160 -0.01978004 +H 11.42143860 11.22281040 9.62503180 0.96578889 1.10214364 1.81468130 +H 11.38206040 11.22469020 7.94373440 1.00267706 1.21789161 -2.16926619 +H 11.56202800 6.99049140 7.54259360 5.59425159 -1.13772049 -0.27258225 +O 8.37798080 9.87361660 11.45528400 0.38117831 -1.14281677 0.19387217 +O 10.44186740 11.44692280 12.42830720 3.04171811 2.46507663 2.23910952 +O 10.69173960 7.16369860 7.58145960 -5.51941679 1.78249054 0.61083308 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=5.0 energy=-114.74554819 stress="-0.0019546224425845775 0.000643769660978441 -0.00010118284582073963 0.000643769660978441 -0.0009637170458953686 9.836312548444847e-06 -0.00010118284582073963 9.836312548444847e-06 -0.001585152246655477" free_energy=-114.74554819 pbc="T T T" +C 8.18868080 11.33048180 12.04148280 6.79575978 -5.25994540 1.56557155 +C 9.48327640 11.92557100 11.64881960 -0.17780926 1.73796798 0.20364113 +C 10.18539020 9.24291000 8.50198360 -3.97560056 2.23184381 1.26569488 +C 11.40221940 8.66808980 8.08960280 3.39724211 -1.34073559 -1.57064608 +C 9.88017260 10.67455560 7.92577400 5.94302553 -5.51658550 -3.27683908 +H 7.43886760 11.81693580 11.77003400 -6.83654337 4.44567102 -2.52978830 +H 8.22573000 11.18312900 13.07812800 -0.31911372 0.03020843 2.02528061 +H 9.61089780 12.91212760 12.07237200 -0.26337529 0.83475670 0.43110806 +H 9.53697060 12.09032200 10.61288280 -0.34692895 0.29344445 -2.28945970 +H 8.07492200 9.97655840 10.67301560 -0.62934075 -0.04683620 -4.89899650 +H 10.46347180 10.33614180 11.92516060 -0.40037412 -2.49232111 -0.25659771 +H 9.33277020 8.59963260 8.24174140 -0.03924365 -0.24722721 -0.09092217 +H 10.13749440 9.32535980 9.60305660 0.11504232 -0.04505153 0.13016359 +H 11.46330800 8.53017420 7.00379460 -0.18388964 0.21859383 -0.36099628 +H 12.28294540 9.27841320 8.33211240 0.13674713 0.46443929 0.16700674 +H 9.93846640 10.60525740 6.82201960 -0.26220608 0.05872916 0.09760283 +H 9.06168020 11.05602040 8.18564140 -7.05628267 2.93053047 2.30522947 +H 10.65817480 11.29279440 8.18232240 2.10396827 1.86995508 0.85150624 +H 11.74652360 7.35416700 9.46080980 0.39189994 0.02978731 3.97388317 +O 8.18250200 9.96389060 11.56443240 0.18111280 -0.33546956 4.46064122 +O 10.61387820 11.25091140 12.01336080 1.99284654 0.78386148 1.28643334 +O 11.65285040 7.34645680 8.55675540 -0.56693637 -0.64561694 -3.48951701 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=5.0 energy=-114.1985548 stress="-0.0009426177428839937 0.00019745948473647834 -0.0008931729195283487 0.00019745948473647834 -0.0008421403561152251 -0.0006093155631696508 -0.0008931729195283487 -0.0006093155631696508 -0.0020321021151677512" free_energy=-114.1985548 pbc="T T T" +C 8.25515660 11.31147300 11.88074860 5.07607626 -2.84921281 -0.64034430 +C 9.62418440 11.98416800 11.50668840 -0.66986251 -9.06874737 -3.22899340 +C 10.26634180 8.60093540 8.92223240 0.68104924 -1.27398741 -3.98716810 +C 11.13292980 9.20877660 7.75467380 0.22217317 3.42484055 6.35023688 +C 10.45186880 7.09465240 9.00316640 1.29612555 2.28699334 3.85491622 +H 7.49039320 11.83013700 11.52750740 -3.78693912 2.38025012 -1.82377645 +H 8.25249700 11.26723580 12.91068780 -0.39137867 -0.19232899 2.62167617 +H 9.65849660 12.88586160 11.78608740 0.54552778 7.23919985 2.46281967 +H 9.69154220 11.91118200 10.38710900 0.05096417 0.38560732 0.33542965 +H 8.22584860 9.86397060 10.58371760 -0.13516288 -0.21410930 -7.43749446 +H 10.59990620 10.33155060 11.93448260 -0.85691730 -3.28719894 -0.54150862 +H 10.46236400 9.10196480 9.78289680 1.02174165 1.43116774 2.87745279 +H 9.25638680 8.82429900 8.69508640 -1.64551524 0.24647419 -0.43907362 +H 12.16684600 9.09261020 8.06509840 0.51162308 -0.18520646 -0.27739150 +H 10.94120000 8.79454200 6.88741980 -1.01819798 -2.15415911 -4.76604024 +H 11.48689580 6.90137080 9.30742460 0.25416988 -0.25345609 -0.19240478 +H 9.85928620 6.73077540 9.83304260 -0.47070602 -0.45531237 0.27895715 +H 10.23030320 6.60829420 8.15633080 -0.90630667 -1.92936765 -3.38717190 +H 10.19376680 10.86256860 7.42712440 -9.03851140 2.06317693 -3.60100078 +O 8.23836160 9.89547940 11.45375960 0.05491652 1.34359441 7.64400011 +O 10.74817520 11.22942100 12.04473480 0.12220615 4.25566022 0.61277573 +O 10.96559660 10.68670660 7.73068880 9.08292433 -3.19387819 3.28410377 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=5.0 energy=-115.46538706 stress="-0.0014048456086421506 0.0006331803914935769 -0.000266151873934522 0.0006331803914935769 -0.0015440067829505554 -2.1112535010721835e-05 -0.000266151873934522 -2.1112535010721835e-05 -0.0012257591856629346" free_energy=-115.46538706 pbc="T T T" +C 8.24639580 11.17608240 11.89246200 2.30050868 2.56489964 -4.64459761 +C 9.56721520 11.98805040 11.62422300 -3.17382220 0.50992389 0.77340792 +C 10.89743920 8.98873440 7.68267660 -0.60735419 -3.57463860 1.32229057 +C 10.68384920 8.67776380 9.18653520 4.20626733 -1.54725889 -3.52435923 +C 9.97538980 8.14400800 6.84595960 1.06813130 1.38337694 0.90511947 +H 7.45976820 11.84048740 11.86160800 -2.21246841 1.96012446 0.31235219 +H 8.30694120 10.72037400 12.75813540 0.36378020 -2.43906695 4.68815085 +H 9.49169780 12.88633160 12.23421420 0.06531260 0.55370768 0.43077531 +H 9.56780960 12.33177400 10.61066320 -0.16749696 0.35364511 -1.42265160 +H 7.78064360 10.57375780 10.07667660 -0.28015140 0.72772530 -0.80521656 +H 10.91271500 10.66562620 11.29598260 0.16007692 -0.58403094 -0.56433147 +H 10.74258820 9.97460000 7.51995120 -0.57884050 3.54479582 -0.52018827 +H 11.90616980 8.75970660 7.40543880 1.12990654 -0.15582479 -0.07247195 +H 9.76594420 8.86382180 9.48911500 -4.83892878 0.89425969 1.37863225 +H 10.93021060 7.64243520 9.38250400 -0.17676886 -1.01572231 -0.09069709 +H 8.98531900 8.32124860 7.05922760 -2.73402980 0.68235880 0.68843663 +H 10.08747800 8.31757440 5.84069100 0.41224043 0.62739610 -2.84327768 +H 10.09665100 7.13440360 6.96747540 0.67040514 -2.93491933 0.59416467 +H 12.45003440 9.36321260 9.80861600 -0.04208738 -0.30146581 -0.30828917 +O 8.04624400 10.21295140 10.91430280 0.12420116 -2.54986693 -0.16592919 +O 10.67197800 11.32862240 11.95672780 2.84588693 -1.16749571 1.29511183 +O 11.49538100 9.45737240 9.94308760 1.46523129 2.46807684 2.57356812 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=5.0 energy=-115.80990749 stress="-0.0008772006792223941 0.0003204971557652628 0.00030026520406956623 0.0003204971557652628 -0.001533180592020782 0.0002676471210682642 0.00030026520406956623 0.0002676471210682642 -0.0010976288551270315" free_energy=-115.80990749 pbc="T T T" +C 8.31901500 11.00681940 11.78718220 -0.46598500 1.24835965 -1.66935465 +C 9.46016800 11.85175120 11.47553840 2.16319054 3.20386061 0.06210543 +C 11.06526320 9.85697480 8.58303740 -1.15046932 -3.00257881 1.98263319 +C 10.30941760 8.49879640 8.32804100 3.92298741 1.25693122 -1.76184149 +C 12.15060920 10.15420000 7.70225200 1.20161263 0.78694029 -1.54580925 +H 7.46698580 11.33498260 11.21491160 -0.95488466 0.60165906 -0.35459784 +H 8.09521000 11.04754180 12.79252140 -0.68639951 0.25714442 2.67691745 +H 9.33988120 12.90917920 11.84715880 -0.24170035 -0.60777614 -0.15294795 +H 9.65892300 11.98116580 10.39881540 -0.28821160 -0.29638357 -0.31362367 +H 8.68137620 9.48177380 10.57473500 -0.06026485 0.24476466 -0.47649125 +H 10.61527180 10.52467620 12.06405140 -0.09295997 -5.61333100 0.03448520 +H 10.32896140 10.56590120 8.54722540 -2.16740678 2.34772273 -0.17115148 +H 11.37694220 9.83637740 9.62250040 0.34889148 0.02409147 0.62909297 +H 9.99092800 8.53954500 7.31233800 -0.76590031 0.04409135 -1.26653376 +H 11.09200980 7.72366740 8.30645060 0.05582234 -0.40201370 0.25194276 +H 11.87662180 10.19337020 6.66291780 -0.47622238 0.01711323 -0.91695186 +H 12.61673820 11.10354380 7.89724760 0.22792974 0.85425331 0.32439748 +H 12.94249540 9.46018520 7.74026420 1.25506357 -1.32045458 0.21902016 +H 9.57281400 7.70336580 9.83789240 0.86112907 -1.85842140 2.60603677 +O 8.61079180 9.72530080 11.51321480 0.67207076 -4.05387442 0.00983717 +O 10.69146660 11.41368960 12.08504200 -0.07227223 5.02985214 0.10487897 +O 9.27914060 8.21387240 9.13493120 -3.28602056 1.23804948 -0.27204435 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=5.0 energy=-115.52993392 stress="-0.0005143639779168098 0.0003754578566373249 0.0003121670754066217 0.0003754578566373249 -0.0015223215457869702 -0.0005578559182530796 0.0003121670754066217 -0.0005578559182530796 -0.0012655420155785113" free_energy=-115.52993392 pbc="T T T" +C 8.49829540 11.14246680 11.70436880 0.95259501 0.86668313 -4.54298163 +C 9.79139100 11.88330000 11.28300240 0.18472030 -2.87489254 3.70113218 +C 10.57249400 9.50391240 8.06329800 -1.02175086 -4.61814752 -1.21873548 +C 10.55828860 8.40734380 9.16791780 1.05767965 3.38620564 -0.10193989 +C 9.52606980 9.12040200 6.96404920 0.81795018 4.22509055 2.22158159 +H 7.69750500 11.83660140 11.68802920 -1.26084983 1.06395565 0.08811989 +H 8.58848880 10.74404880 12.62082960 0.46426357 -1.61758471 3.53483172 +H 9.83630020 12.77302800 11.86240020 0.26679702 1.16442894 0.71250096 +H 9.76127920 12.13122600 10.30212520 -0.11034557 0.82213867 -3.63271186 +H 7.96129780 10.39159880 9.96084340 -0.59529264 1.01931674 -2.01786191 +H 10.99452920 10.35901560 11.16999060 0.05528356 -6.45967310 -3.87274230 +H 10.40400740 10.40831900 8.48204940 -0.75455746 3.19503518 1.36846917 +H 11.52916680 9.50053520 7.60154840 1.35161656 0.12474535 -0.47021056 +H 9.60907340 8.34004780 9.61729140 -1.48719444 -0.07271121 0.70938954 +H 10.83513240 7.50120140 8.78309900 0.67876151 -2.78997329 -1.32799381 +H 8.56111060 9.15985560 7.38847400 -1.57215458 -0.11950575 0.66063747 +H 9.53142380 9.88659360 6.20768740 0.05962905 0.42834034 -0.75138882 +H 9.66863620 8.22586260 6.54793740 0.82641735 -3.83980240 -1.69255320 +H 12.31580520 8.84949500 9.91689440 3.18824443 0.30053978 -1.33606653 +O 8.19512620 10.05160840 10.79553720 0.63219783 -1.05924737 2.42338581 +O 10.97563900 11.11127100 11.61327220 -0.63642156 7.15882857 3.68188615 +O 11.45999480 8.74942420 10.22470920 -3.09758908 -0.30377066 1.86325152 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=5.0 energy=-115.18921953 stress="-0.0014125755054832467 -0.0006422733340636199 0.0005665313725192014 -0.0006422733340636199 -0.0005869123714528241 -1.524577857577486e-05 0.0005665313725192014 -1.524577857577486e-05 -0.002041888739062045" free_energy=-115.18921953 pbc="T T T" +C 8.50794800 11.36099440 11.59792700 -4.53804070 -1.57389490 -2.17987723 +C 9.71249880 12.02553740 11.77894640 3.11338595 -0.12336375 2.13896954 +C 10.20170180 8.09277520 8.32496700 -0.36733168 1.25033740 -1.07646230 +C 10.85186560 9.44185100 8.48828860 -0.92331720 0.76222359 -0.61508588 +C 11.17164120 6.96426700 8.53588700 -7.91502756 0.35340891 7.02786631 +H 7.68199680 11.99289680 11.17584440 0.50537173 0.26538852 0.14051911 +H 8.07782480 10.95533500 12.46206460 -0.49684892 -0.50938637 2.00410759 +H 9.63310180 12.80661920 12.50033580 -0.15025044 0.84237696 0.97688946 +H 10.03609820 12.47191440 10.91572180 1.04984999 1.31233021 -2.76270720 +H 8.88765440 10.42575000 9.94362420 1.54565222 1.27561196 -4.44461256 +H 10.56737040 10.31425380 11.84246440 -0.65165793 -3.00320643 -1.48879239 +H 9.33286340 8.10930700 8.96949500 -0.38288137 -0.51272668 0.62855290 +H 9.77652460 8.07579700 7.30609920 0.03556213 -0.21198285 -0.18065968 +H 11.25355640 9.56200640 9.45459040 0.50861275 0.13381873 1.66738067 +H 11.67556280 9.57112820 7.82492000 1.01048065 0.03878880 -0.99683203 +H 11.44832460 6.96872620 9.60294460 0.44683080 0.03928129 -0.07710525 +H 10.61115220 6.06835020 8.44474840 -0.46797404 -1.37149897 -0.36490690 +H 11.89865580 6.96800780 7.98170540 8.04392443 0.12573882 -6.07969529 +H 9.57961280 10.55220260 7.52475740 -2.38711469 -0.29329103 -4.95824899 +O 8.59424840 10.19323320 10.76609280 -1.13026786 -1.55922750 3.95876994 +O 10.74020280 11.12065660 12.24685700 0.73039559 3.07116468 1.65512354 +O 9.96886240 10.60241780 8.32432620 2.42064615 -0.31189140 5.02680665 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=5.0 energy=-114.18539264 stress="1.7827934591716646e-06 -0.0005987739600899812 0.00015358620067563528 -0.0005987739600899812 -0.001026426436792505 0.0004881612487950742 0.00015358620067563528 0.0004881612487950742 -0.003581625917830894" free_energy=-114.18539264 pbc="T T T" +C 8.20302800 11.36447200 11.77303800 2.40504691 0.01957206 -5.41974174 +C 9.59161820 12.03857980 11.69607900 -0.97468098 -1.82462770 -0.44811975 +C 10.90924260 8.21520260 7.91912780 2.83573611 0.65247060 4.90821764 +C 10.70262360 9.44869360 8.87895040 -2.40797314 0.20662845 -8.56086437 +C 12.29295280 7.55376540 8.19927860 -1.61299783 1.54851954 -0.02223533 +H 7.47891780 11.95077480 11.20960640 -0.37246959 0.36856026 -0.21580907 +H 7.90629180 11.27884420 12.70691540 -1.50314112 -0.68011076 4.80016827 +H 9.54493280 12.95370200 12.18757700 0.11260624 1.97132007 1.28662983 +H 9.83253380 12.25154760 10.66200020 0.20606175 -0.00083727 -0.82096023 +H 8.48141220 10.06346060 10.33966480 1.26188307 0.52212656 -6.59936136 +H 10.30823580 10.38249060 12.12906320 -1.89204655 -6.46983268 -1.24839763 +H 10.17753200 7.55169580 8.17711200 -2.29336548 -2.15611294 0.58829192 +H 10.82084540 8.44084440 6.94847800 -0.36066926 1.33029277 -3.89117507 +H 10.81389740 9.26007040 9.82378160 0.05438492 -1.18427379 5.68118501 +H 11.39246300 10.16428300 8.54147120 1.41001277 1.44092468 -0.09709217 +H 12.37769120 7.27011440 9.21871840 0.01307417 -0.47480437 1.27524988 +H 12.44358000 6.71636500 7.59219120 0.29588397 -1.57671308 -1.12065099 +H 13.06734340 8.25965420 8.01723460 1.02746136 0.79582047 -0.33500280 +H 9.18888640 10.14257680 7.77447440 -2.32783810 1.76101337 -14.12716471 +O 8.30222920 10.03371700 11.20163480 -1.49295726 -0.21393588 7.16657389 +O 10.56473480 11.20506820 12.29686320 2.23900101 6.29933520 1.44195393 +O 9.35588080 10.02912240 8.56251160 3.37698703 -2.33533555 15.75830484 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=5.0 energy=-115.11523875 stress="-0.0005223721337177561 3.830455344514786e-05 9.161661585518999e-05 3.830455344514786e-05 -0.00267563701426344 -0.00036606575853487825 9.161661585518999e-05 -0.00036606575853487825 -0.0019105920347729994" free_energy=-115.11523875 pbc="T T T" +C 8.22111920 11.11947200 11.79651140 -0.30757619 5.13931335 1.56262110 +C 9.47796640 11.99770400 11.52688500 -1.17659951 -2.86704336 0.70559129 +C 11.52171460 8.83933100 8.42992920 -0.06366695 -0.21259462 1.06931098 +C 10.06548200 9.12957520 8.35788960 2.55744416 -3.43389995 -1.69857068 +C 12.10099940 9.11535280 9.75008580 0.09574853 1.14242364 2.04003331 +H 7.33449640 11.65637800 11.37959520 0.03894115 -0.07719132 -0.06601691 +H 8.06949040 11.11287400 12.88233520 -0.04665746 -0.09600651 0.29809217 +H 9.36020980 12.92863500 11.91486820 -0.47349301 3.09094819 1.41927729 +H 9.57591940 12.10018100 10.49922700 0.33511850 0.22165236 -2.74535124 +H 8.33977340 9.83417540 10.46530420 -0.06553517 -0.34163481 -3.18937218 +H 10.56193000 10.55736800 11.94871180 -0.15312748 -6.33600599 -0.92852786 +H 11.74365980 7.83779500 8.17534780 -0.08883041 -1.61258442 -0.49244156 +H 12.05143220 9.40897000 7.74929640 1.11206539 1.57146589 -2.00814961 +H 9.59090420 8.49694340 8.99852940 -1.59373875 -1.89762151 2.45303805 +H 9.87709420 10.05422300 8.59680300 -1.05249475 5.74303051 1.59196545 +H 11.64937000 8.55404940 10.55302420 -0.63175350 -0.61872379 0.48996349 +H 13.14154400 8.90787720 9.88479840 1.12978559 -0.30407746 -0.38991500 +H 12.00448800 10.16077300 10.09386200 -0.13156300 0.14305658 -0.29635995 +H 9.93216060 9.28242420 6.45441040 1.13513281 1.38605355 -1.90871245 +O 8.36325700 9.88746640 11.38263800 0.54943083 -4.38828135 1.48449814 +O 10.61532000 11.42632760 12.08942660 1.28948259 5.65221967 1.45482389 +O 9.53930960 8.80369740 7.14382620 -2.45811338 -1.90449866 -0.84579773 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_1-propanol perturbation=5.0 energy=-114.29331681 stress="-0.002574181938780666 -0.00015013761084585665 -0.0002218849940666916 -0.00015013761084585665 -0.0010413380761772255 -0.000115861533360355 -0.0002218849940666916 -0.000115861533360355 -0.0018048267603331639" free_energy=-114.29331681 pbc="T T T" +C 8.43863800 11.02140480 11.65402080 2.70692254 -0.41787338 -2.26759970 +C 9.71623900 11.81481440 11.32492980 -2.77333614 0.08741271 -1.17298096 +C 10.48037140 8.48214020 9.09914660 1.69604472 -0.98065652 -5.68880169 +C 10.80895740 9.61448040 8.07803360 -3.94159808 0.12275529 3.96193505 +C 11.16815720 7.18657380 8.62148140 -1.56747260 2.41721264 0.16077691 +H 7.58105780 11.51048000 11.39227200 -2.55395594 1.80897983 -0.94083575 +H 8.39155260 10.82925080 12.64542140 -0.06739669 -0.85258417 3.57059111 +H 9.69393500 12.71140020 11.88134940 0.24804515 1.40502377 1.05499441 +H 9.61323420 12.12051700 10.26836200 0.24479420 0.17462926 -0.18350236 +H 8.55397580 9.88596100 10.08797580 0.07254780 0.29500129 -2.40148819 +H 10.60740320 10.21454380 11.44991360 -0.85241702 -4.21337102 -0.58958738 +H 10.81126020 8.73931500 9.98796140 1.72342472 1.31049231 4.58355672 +H 9.46413460 8.31322980 9.13841120 -2.61319595 -0.31015486 0.07804424 +H 11.80312680 9.70201040 7.92224980 3.44175130 0.65449458 -0.39055776 +H 10.29805860 9.42576860 7.20778640 -1.06910102 -0.72396793 -2.69502855 +H 12.18663300 7.31637360 8.58091240 2.78650450 0.30768134 -0.10391956 +H 10.95193660 6.43197540 9.27109260 -0.57371974 -2.46606661 2.00019675 +H 10.82796460 6.90454820 7.67353580 -0.65375805 -0.49247001 -1.83180465 +H 9.45020360 10.82104860 8.74958320 -11.56573316 -0.92126729 1.71032474 +O 8.49109860 9.75233180 11.00446720 -0.27161007 -0.98307959 2.52530349 +O 10.82750000 11.08626000 11.55610100 2.99062196 3.00114807 1.24611875 +O 10.26680720 10.87074500 8.60064500 12.59263756 0.77666030 -2.62573562 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=5.0 energy=-131.41094039 stress="-0.0004965676628103248 0.0004346355395276531 -0.0008402530236197041 0.0004346355395276531 -0.0011628562830168594 8.953773144459556e-05 -0.0008402530236197041 8.953773144459556e-05 -0.002473471568959247" free_energy=-131.41094039 pbc="T T T" +C 11.04948300 10.05472220 12.02115480 1.08451777 -0.04701913 -6.35628577 +C 12.34821940 10.74756880 11.52180140 -1.26829182 -4.06603462 1.47367374 +C 8.14696020 9.71317280 8.48367500 1.49931618 0.70353798 9.37631269 +C 8.51193440 11.13754040 9.10285360 -1.14889533 -0.23426235 -7.76943203 +C 6.89357720 9.20204380 9.16412360 0.46180136 -0.52011988 -0.54270434 +C 9.72813480 11.72209580 8.31680840 -3.60843101 1.11205593 1.60363885 +H 10.25068220 10.69287700 11.77725080 -1.56845663 1.21014200 -0.06667599 +H 11.09261800 9.86392760 12.98740740 0.22024341 -1.21930575 4.73318493 +H 12.49144760 11.59125360 12.04708120 0.65131309 3.40720011 2.12957205 +H 12.29573980 10.97091160 10.52850260 -0.52574411 0.75831503 -3.28482762 +H 10.39443340 8.92876520 10.51653060 -3.41818766 1.26561159 -5.33778670 +H 13.21433560 9.05075040 11.46089360 -0.62436481 -2.12926703 -0.78340903 +H 8.09692500 9.68952820 7.52291260 -0.24298172 0.11621211 -6.43971125 +H 7.62295060 11.75262980 8.81812420 0.31101765 -0.00073187 0.48372285 +H 8.63023200 11.13185960 10.08271840 0.58382733 -0.35710394 4.71808204 +H 6.91639640 9.21369300 10.24122360 0.41596373 0.14329271 0.68451849 +H 6.05470580 9.77621500 8.86746400 -1.21274019 0.87303007 -0.47363090 +H 6.67637660 8.18576260 8.86564020 -0.12874029 -0.73707479 -0.22173198 +H 9.56206400 11.82340160 7.28901880 -0.62127412 0.04432152 -1.87291098 +H 10.52711220 11.14713740 8.44917040 3.68105906 -2.62494364 0.62648859 +H 9.94164400 12.68798520 8.68921620 0.41906892 1.44764113 0.53239263 +H 9.09506280 8.02199680 8.74861600 -0.96371835 -4.78095109 -1.08223118 +O 10.85308460 8.81029880 11.26184940 3.87584888 -0.75111007 6.52474245 +O 13.44787220 9.90643340 11.75233320 1.58162880 1.57659776 1.01430882 +O 9.29160400 8.87396760 8.94940320 0.54621985 4.80996621 0.33069964 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=5.0 energy=-131.72368235 stress="-0.0010700487934619599 -8.691234049493877e-05 0.00010570104931093001 -8.691234049493877e-05 -0.0021102273158322697 4.272949006447018e-05 0.00010570104931093001 4.272949006447018e-05 -0.0010665314596506688" free_energy=-131.72368235 pbc="T T T" +C 10.82362980 10.20302940 12.42381100 1.35374175 0.00202406 1.95619536 +C 12.09458940 10.77699260 11.97614580 2.77268460 1.01240972 -1.00827417 +C 8.71906420 9.39073720 8.31351340 -2.20398681 1.49454816 0.46758434 +C 8.99816280 10.85845020 7.88036480 5.02241748 -3.26477653 2.11941040 +C 7.53837500 8.82285000 7.50306640 0.35488510 2.64532488 3.94489490 +C 10.19215440 11.52632020 8.66462540 -3.36124833 -5.00864141 2.01840700 +H 10.12029480 10.96272840 12.47107440 -1.93118293 1.88093434 0.07314629 +H 10.97091820 9.86335200 13.45388380 -0.04657246 -0.28973629 0.39434260 +H 12.55111560 11.53267320 12.65389220 -0.47440846 -0.27697057 0.08811690 +H 12.01095920 11.30615960 10.99888000 -0.26577542 -0.13676625 0.07796106 +H 9.86382400 9.39993760 11.00243540 -2.72347109 1.05722821 -3.06669509 +H 12.69413880 9.08121040 11.46702340 -2.99073439 -5.25850238 -2.66301351 +H 9.57244960 8.77884460 8.17706480 1.37059524 -0.76473624 -0.14820783 +H 9.30951440 10.78574400 6.88845440 0.41179378 -0.06865780 -2.22367591 +H 8.18907980 11.40637260 7.94457060 -4.47830466 2.88200492 0.39342449 +H 6.65712080 9.42447540 7.66379000 -0.50900157 0.51939597 0.04892121 +H 7.74656980 8.77937040 6.54027100 1.08304116 -0.10419936 -4.85958315 +H 7.31886640 7.88430140 7.82689020 -0.69435390 -3.16923265 1.04049521 +H 11.01633940 10.85851160 8.70022480 1.16115864 -0.75145503 -0.20634195 +H 9.87431660 11.62064120 9.70531240 -0.03051904 0.35604094 0.25109983 +H 10.44261960 12.38953020 8.29031260 1.44452506 4.99405760 -2.13063946 +H 8.00213020 8.60854940 9.98020880 -2.38901088 -5.27139423 1.34283103 +O 10.43930080 9.15150420 11.66338860 1.76496409 -3.25900276 1.39967740 +O 13.12938320 9.76086880 11.82006400 2.50376946 5.25087359 2.75968854 +O 8.35925600 9.38605320 9.75160800 2.85499359 5.52922911 -2.06976551 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=5.0 energy=-130.62848542 stress="-0.0009107444279591376 0.00035566749171228455 -0.00011192483879240487 0.00035566749171228455 -0.002449344503629397 -0.0008300448419575392 -0.00011192483879240487 -0.0008300448419575392 -0.0019407783009886747" free_energy=-130.62848542 pbc="T T T" +C 11.15289300 10.40311480 12.16469200 1.88797451 4.21314759 1.75784251 +C 12.40335260 11.21180800 11.65667920 -4.81400532 -5.90662188 -5.01388450 +C 8.13856140 9.77587040 9.17125360 1.15042729 4.77416165 -4.98777547 +C 8.28888900 9.20509860 7.72558180 2.00938280 -3.56120606 4.33220577 +C 6.90948600 10.59301420 9.27255040 0.49667183 1.82208859 0.54313542 +C 9.58859260 8.33073320 7.55252420 -1.37626043 2.91290431 4.93641852 +H 10.38635460 11.12742320 12.30701340 -1.46281889 1.07177376 0.15590139 +H 11.39614820 10.07378340 13.13769140 0.44957236 -0.76433762 1.58851300 +H 12.70924740 11.89647440 12.23052280 2.27807048 5.55445915 4.86727967 +H 12.11044920 11.60743180 10.67582900 -0.29613327 0.74456918 -0.34549834 +H 10.37546800 9.70094820 10.62508320 -0.70976512 0.53197784 -1.37106781 +H 13.05419620 9.43105780 11.10203940 -0.05872983 1.17124135 0.38424828 +H 8.14873220 9.06970980 9.84514140 0.28458211 -4.12920196 3.80728835 +H 7.47232600 8.54066060 7.61950180 -1.38645308 -0.81183265 -0.37310063 +H 8.24338920 9.92652860 7.04817440 -0.20756456 3.45555785 -3.08322139 +H 6.84581360 11.41516420 8.55337340 0.35136235 0.11898612 -0.27688882 +H 6.04575540 10.04873460 9.12736280 -2.13513027 -1.66900965 -0.40661299 +H 6.78195220 11.04707200 10.25653140 0.12956851 0.13879188 0.46665720 +H 9.66503220 7.58599300 8.34860580 -0.19109919 -0.34688508 0.02258174 +H 10.42196700 8.98424220 7.71361580 0.91801800 0.54009105 -0.07783113 +H 9.63367840 7.92645840 6.66214520 0.25732580 -2.29714501 -4.76945884 +H 9.04588880 11.34936000 9.84221220 -4.67385754 11.72016757 7.50983912 +O 10.80539720 9.38713500 11.41696860 -0.22008398 -3.97238598 -1.57084033 +O 13.38901140 10.30685180 11.44921820 2.96642026 -2.58579663 -0.48385461 +O 9.29476200 10.69794580 9.42442180 4.35252516 -12.72549538 -7.61187610 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=5.0 energy=-131.68128424 stress="-0.002462455760982229 0.0004954289993344534 -0.0006845862720505379 0.0004954289993344534 -0.0004529943269535444 -0.00022760959388978745 -0.0006845862720505379 -0.00022760959388978745 -0.0010987621072144908" free_energy=-131.68128424 pbc="T T T" +C 10.99763880 10.44630980 12.25009160 -1.07150505 -0.08066818 -0.32087945 +C 12.23189420 11.07327580 11.64306340 -2.90850671 -2.70488408 -0.54191065 +C 8.52194000 10.36957460 8.76107540 -5.82318970 3.23386869 -0.85223057 +C 7.99409480 9.21725280 8.07839040 -1.92030096 -3.89598702 -1.17118099 +C 8.30539780 11.64558280 7.86517240 8.40747524 -2.74232375 1.91959109 +C 7.94749200 7.88167660 8.94036400 0.49077919 1.04550220 -3.91203578 +H 10.14704560 11.14402460 12.20669160 -0.16718469 0.18498530 -0.00442984 +H 11.17352020 10.22590360 13.29990420 0.09462565 -0.31095469 0.36487457 +H 12.51053440 11.89759220 12.13721720 1.12229826 3.46055335 2.20925671 +H 12.01800620 11.33757820 10.65637240 -0.81268083 1.03246989 -2.40835014 +H 10.30471880 9.37888640 10.78017720 -1.90106512 1.09416871 -4.62221571 +H 12.92630720 9.27052500 11.43605080 -0.18723958 0.67652994 0.06706016 +H 7.87473020 10.53287140 9.65178240 -0.19811044 0.12888449 0.26530704 +H 6.95716940 9.33811840 7.69326180 0.25136135 0.48398162 0.30700363 +H 8.56131120 8.99221720 7.16686980 0.39183473 0.07516243 -0.14566813 +H 8.96442440 11.50686460 6.98654440 -0.30957780 0.04865365 -0.15618526 +H 7.41537720 11.82207500 7.61910520 -7.54347814 1.28764752 -2.00497825 +H 8.73192400 12.46997540 8.39220120 0.26152340 1.12717410 0.61469505 +H 7.36403300 8.00266080 9.75515260 -2.14330821 0.42108364 2.94021158 +H 8.91586440 7.65987500 9.22923240 2.26927100 -0.60834875 0.87204222 +H 7.59668800 7.02327960 8.35531640 -0.18473477 0.09050696 -0.16053592 +H 10.26911460 10.95167120 9.19396240 0.43884688 0.71866565 0.07357843 +O 10.63181300 9.20173020 11.59880560 2.38234149 -0.70415505 5.11899747 +O 13.23296740 10.18958020 11.62780140 3.44605297 -2.73899371 0.22188625 +O 9.74515520 10.15418940 9.12057740 5.61447185 -1.32352293 1.32609650 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=5.0 energy=-130.77552146 stress="-0.0019372889603458132 0.00013889406268385363 -0.0005709253762192959 0.00013889406268385363 -0.0018446632734687325 -0.0013103824589274645 -0.0005709253762192959 -0.0013103824589274645 -0.0016165676407802942" free_energy=-130.77552146 pbc="T T T" +C 10.86155480 10.91970400 11.83708020 3.10462735 1.33701793 3.43889502 +C 12.28140320 11.32807680 11.37373420 -3.28897417 -0.52449581 0.98218266 +C 8.19711260 9.63677340 8.16410480 -2.05454335 1.60442889 -2.25024139 +C 9.41507160 8.89280980 8.51558940 -1.86738770 3.29539393 6.85133332 +C 8.36861100 10.50895420 6.84603720 -5.62514257 -7.52663461 -0.29359056 +C 9.22517660 8.05261500 9.81746080 -1.92477460 2.35636786 -3.41203665 +H 10.35815040 11.79712400 12.20257160 -0.66806311 0.74332913 0.15625564 +H 11.30069600 10.37718440 13.64791240 2.79928378 4.05523813 6.65330105 +H 12.77353740 11.85539100 12.11541360 1.06865632 1.53015146 2.28474540 +H 12.18823580 11.96349600 10.57136580 -0.33388543 1.88897634 -2.33340160 +H 10.33135360 10.47251000 11.10526640 -1.87074580 -1.74141665 -2.54438778 +H 12.84543480 9.53314320 11.59270240 -0.09590575 -0.31391219 0.38992921 +H 7.33472460 8.95378400 8.02513940 0.14106671 -0.30192578 -0.32739221 +H 9.72185560 8.36907220 7.78000200 2.22453533 -3.91929330 -5.34164671 +H 10.14137620 9.65477240 8.74904080 0.91376289 0.50377728 -0.01854298 +H 9.05864560 11.13554380 6.93005920 6.17981779 5.49810608 0.75619058 +H 8.54328580 9.77934560 6.03116440 0.31721180 0.30465988 -0.08481744 +H 7.43503180 10.96452380 6.58262060 -0.83242825 0.57778037 -0.01597400 +H 8.52010260 7.32401900 9.61779600 -1.67343874 -2.02302707 -0.46578257 +H 8.83163300 8.60904920 10.59254880 -0.76457344 1.62484826 1.80199334 +H 10.06780660 7.62944020 10.09578440 4.37557562 -2.17664052 1.45014544 +H 7.03033080 10.97314320 9.01859220 -3.89696114 1.95323943 -1.21654026 +O 11.00445900 9.97124260 12.94788520 -3.06170087 -4.02034980 -7.38387050 +O 12.98629680 10.27081720 10.98555320 2.31280249 -2.95943317 -1.66351662 +O 7.80020080 10.53678460 9.17775900 4.52118484 -1.76618605 2.58676960 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=5.0 energy=-132.29608212 stress="-0.0014723224826624559 0.00037802694293315707 -0.00032631876112319315 0.00037802694293315707 -0.0009282167400853889 0.00066153881303721 -0.00032631876112319315 0.00066153881303721 -0.0012292373914535154" free_energy=-132.29608212 pbc="T T T" +C 11.16668260 10.56180400 12.37182840 -1.54722433 -0.91508781 2.17865342 +C 12.25843580 11.02821820 11.59573460 2.57336371 1.55250180 -0.76968380 +C 8.63502080 10.31573740 8.25181600 -0.95775541 1.54590216 -0.67408109 +C 8.93178720 9.08332940 8.97931880 -1.62379719 -2.35589572 0.31766941 +C 9.20106980 11.58902140 8.88878880 -0.38681044 -3.18803053 2.17134201 +C 8.37944800 7.74877920 8.32361420 4.87125243 2.69370405 0.49624042 +H 10.30483840 11.19681200 12.28050520 -0.80486505 0.76929873 -0.12127953 +H 11.42364960 10.52658840 13.43979480 0.09471462 0.08524708 0.14611188 +H 12.61108280 12.02208400 11.88170960 -0.21565914 0.44373564 0.40019778 +H 12.02183600 11.14016660 10.57162500 -0.82870692 0.10835874 -1.82371186 +H 10.37273400 9.20164780 11.29049860 -2.96602054 -0.17733175 -5.00738676 +H 13.11385060 9.32550960 11.66152980 -0.35811076 -1.39565694 -0.02366152 +H 9.04623020 10.21956680 7.24756740 0.20064084 -0.00060576 -0.68081516 +H 9.96489640 8.96758720 9.12340180 1.96836291 -0.09247941 0.02073285 +H 8.50830900 9.11170460 9.97611980 -0.41378294 0.31111955 0.69600016 +H 8.81994600 11.63065400 9.92778760 -0.08191099 0.22891386 -0.16483841 +H 10.25495560 11.48769800 8.97997120 1.40218736 0.05809990 -0.06040014 +H 8.96344600 12.44184300 8.38834280 -0.77941294 2.65275496 -1.64386032 +H 8.87552680 7.63647080 7.39088020 0.37551090 -0.12256023 -1.39891132 +H 7.41001940 7.79212280 8.20411840 -5.29024460 0.20349477 -0.64545482 +H 8.67279440 6.92417160 8.87689640 0.48766898 -1.80927469 1.53722941 +H 6.97305520 11.16647640 7.68118880 -0.90528234 3.30389064 -2.05558822 +O 10.82094060 9.22761980 12.05584000 2.72146737 -0.82500880 4.66014779 +O 13.40645820 10.22866160 11.67274640 1.32224956 0.34612266 0.34415575 +O 7.18482140 10.41575440 8.14622380 1.14216491 -3.42121290 2.10119208 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=5.0 energy=-131.7058622 stress="-0.0015663766762161959 -0.0001814103552796019 -0.000894921135026963 -0.0001814103552796019 -0.0017885056321500906 -0.00012330978834365478 -0.000894921135026963 -0.00012330978834365478 -0.0006548070645770342" free_energy=-131.7058622 pbc="T T T" +C 11.46489660 10.18469900 12.51379720 -0.09995739 1.10160257 -4.22421726 +C 12.38137320 11.04131240 11.60056200 -1.36392574 -5.94469101 -1.99883623 +C 8.38083180 9.31710140 8.33868600 1.74102580 4.34051332 -3.98331634 +C 9.10202980 10.62034600 8.85782480 -1.23325478 -4.14656517 3.64871956 +C 8.97374960 8.95672600 6.93419300 0.35474265 0.88441560 3.06221206 +C 8.54094640 10.99219220 10.26563360 -0.95766664 -3.10478061 -2.75747442 +H 10.62870180 10.75329000 12.73612260 -2.09451731 1.45355695 0.81701878 +H 11.94931380 9.92639800 13.34415200 2.17644273 -1.11179028 3.68954107 +H 12.68622840 11.85781120 12.05534440 1.87113954 4.13828833 2.34323665 +H 11.82000060 11.29317480 10.70651400 -0.41573015 0.37113820 -0.53626494 +H 10.42556060 9.14650260 11.19491640 -0.22185604 0.24239676 -0.20147017 +H 13.22251800 9.37471400 11.03558560 -1.49195928 -3.49909420 -0.65707459 +H 8.43295680 8.52568080 8.97250540 0.40176710 -2.60477426 2.40310308 +H 10.09996560 10.31386440 8.99175900 1.94705856 -0.19467731 0.09964051 +H 9.06641920 11.39572700 8.20987640 -0.41213509 2.48432342 -2.39625909 +H 8.93573600 9.75417500 6.26293540 -0.28629331 1.74046378 -1.08950527 +H 9.98442780 8.68989660 7.05010440 1.77000187 -0.56801391 0.11439105 +H 8.47871100 8.16046440 6.53619120 -1.60656656 -2.58218636 -1.28611382 +H 8.51236100 10.15679860 10.95435400 0.14423886 -0.61804844 0.25542764 +H 7.54320940 11.30055880 10.15233020 -1.68796769 0.58318773 -0.10969707 +H 9.06664780 11.72538680 10.67134880 2.51937700 3.55721303 2.00551545 +H 6.56062020 9.11894080 7.74026900 -1.41619530 -1.73564871 -1.04718379 +O 11.07434900 8.98174580 11.89214040 0.23225635 -1.10198050 -0.19329105 +O 13.51396640 10.22178540 11.20313100 1.39478022 4.34945584 0.94183360 +O 7.09397100 9.76421200 8.14479080 -1.26480541 1.96569524 1.10006457 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=5.0 energy=-131.37281974 stress="-0.002212098387898284 0.0003684184142602613 -0.0006311409284546215 0.0003684184142602613 -0.0013786077148579998 2.5424144548845488e-05 -0.0006311409284546215 2.5424144548845488e-05 -0.001205766970332763" free_energy=-131.37281974 pbc="T T T" +C 10.91409340 10.59329260 12.37266360 4.03097149 -3.25338935 -1.73516591 +C 12.09762960 11.12531040 11.47308700 -4.67803638 -6.99376382 -2.43317284 +C 8.90392440 9.15557960 8.58118320 2.14298074 3.89983462 2.07965168 +C 8.64161980 10.45812480 7.81712200 1.95521562 0.42114717 1.37962306 +C 8.20509360 8.02597380 8.11204100 0.41706766 -1.99465861 -0.37765328 +C 9.44014960 11.73179520 8.21450540 1.52102308 -6.34767737 2.99059281 +H 10.14044360 11.20767940 12.33885140 -3.94899915 2.85151556 -0.21804833 +H 11.31380640 10.53338740 13.34011020 0.44235342 -0.17098407 1.87618731 +H 12.44494320 11.95949140 11.77767220 2.58915142 6.13205415 2.26749803 +H 11.67116820 11.19161320 10.45639700 -0.13130922 0.61440042 -0.20704942 +H 9.95853880 9.24451180 11.35554860 -4.04523293 0.22400997 -4.29172301 +H 12.76411400 9.30947220 11.42587080 -1.62373761 -2.84733396 0.03126759 +H 10.00134480 9.02295600 8.57063300 -0.05022329 -0.25525606 0.15565467 +H 8.80030300 10.28096700 6.80720520 0.47021144 -0.53578595 -2.41987068 +H 7.64106640 10.67562980 7.89260800 -2.99615926 0.57473375 0.29175534 +H 7.19191240 8.14211160 8.11701120 -3.31629002 0.59808174 0.09863599 +H 8.44129220 7.78258660 7.11713840 0.61771817 -0.32448522 -1.74519909 +H 8.39628640 7.15780940 8.68830840 0.43829396 -1.16221777 0.85432008 +H 10.50480660 11.50773480 8.12765560 0.39139269 0.08048654 -0.12807113 +H 9.27602420 11.91988640 9.25043160 -0.23839677 0.40798611 1.12300949 +H 9.22228640 12.50159680 7.68100740 -1.58043645 5.04720265 -3.62602776 +H 7.74820200 9.48749460 10.15163060 -5.69109246 0.37252988 0.71989219 +O 10.56483220 9.20880500 12.00753860 4.30304477 0.97361111 4.46651694 +O 13.09729580 10.16597900 11.41834100 3.07370759 2.45234945 0.27739034 +O 8.62519220 9.42481780 10.02675520 5.90678147 -0.76439092 -1.43001409 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=5.0 energy=-132.42401112 stress="-0.0010439183784649569 -4.384892345072472e-05 -3.3457022967439374e-05 -4.384892345072472e-05 -0.0006933349080111606 0.00021292603797305396 -3.3457022967439374e-05 0.00021292603797305396 -0.0012340498508914455" free_energy=-132.42401112 pbc="T T T" +C 10.97628120 10.72356140 12.28995960 3.63988006 -3.84751797 0.07599371 +C 12.08830920 11.14626920 11.44430800 2.58681408 1.69863111 -0.87319592 +C 8.75018380 9.43795740 8.22905980 1.22503766 -2.85858761 0.20741009 +C 7.86327060 10.53914160 8.53514160 4.01185820 3.60300098 -2.41184533 +C 8.13075940 8.31426700 7.48695260 -1.49060564 -1.61253068 -0.97287721 +C 8.59769440 11.74873280 9.17317800 -0.03942743 -1.46414454 0.09474048 +H 10.20454140 11.33674480 12.27355180 -3.93223071 3.18123703 -0.09685279 +H 11.36289740 10.58480760 13.27073700 0.22314547 0.28498317 1.50123199 +H 12.50843260 12.12469800 11.74573700 -0.22981941 0.03897948 0.19984605 +H 11.79641000 11.29718380 10.41779500 -0.61793219 0.01339782 -0.93766570 +H 10.18616560 9.37304640 11.15538980 -2.63922912 -0.03732171 -4.18698230 +H 12.90211660 9.42109060 11.40022040 -0.60512732 -1.99400917 -0.03415340 +H 9.61561920 9.69520700 7.67856720 1.22483728 1.15439950 -1.05174848 +H 7.48164020 10.85793620 7.58239040 -0.58123422 0.38044175 -0.77309754 +H 7.12203120 10.22866980 9.08343460 -4.42601163 -1.73498328 3.33728803 +H 7.23071040 7.90711460 7.99544580 0.19994476 0.20911225 0.09194966 +H 7.78210120 8.61013820 6.49945720 -0.16686172 0.34315423 -0.46015495 +H 8.75898280 7.41762800 7.26849380 0.22833595 0.57186310 0.40429310 +H 9.43450900 12.07611580 8.57384960 0.45088988 0.14171239 -0.48211748 +H 8.99881920 11.46050000 10.14536300 0.06069442 -0.00081496 0.30330074 +H 7.93657540 12.56887380 9.30782080 -0.79500235 0.99082718 0.19369575 +H 9.73315680 8.03103880 9.34101760 -0.35246344 0.44765084 -0.44036815 +O 10.65996760 9.39481840 11.92250700 1.70580674 -1.03196286 3.80580781 +O 13.26482240 10.28883080 11.41487400 -0.17764271 1.70860859 0.50073311 +O 9.25358540 8.88135480 9.44407800 0.49634338 -0.18612664 2.00476872 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_2-butanol perturbation=5.0 energy=-131.78638956 stress="-0.0010867497861319435 -0.0003648100979704422 -0.0002737678195435069 -0.0003648100979704422 -0.0004266516756802247 -0.0003095613889012754 -0.0002737678195435069 -0.0003095613889012754 -0.0022587315611889377" free_energy=-131.78638956 pbc="T T T" +C 10.95645400 10.44099800 12.10771880 -1.83084914 -0.30235901 -0.35502790 +C 12.17257980 11.12524200 11.58225620 -0.91324304 -4.62663502 -2.94055283 +C 8.62778420 10.33119940 9.01477720 3.70014553 1.23165240 -5.85934129 +C 7.75535220 9.47254940 8.24436620 -1.55712470 -3.31545563 -0.85906501 +C 8.68076920 11.75168020 8.40579760 -0.32476655 -1.93854694 2.46151486 +C 7.63039220 7.96767200 8.72796360 3.80627909 4.68428526 3.22181487 +H 10.05307300 11.07281840 11.97286180 0.09075353 0.11178399 -0.08986044 +H 11.03384560 10.28393440 13.16305660 0.20905808 -0.32485972 1.02722190 +H 12.39607040 11.97052900 12.05600260 1.02430610 3.71399443 2.23267983 +H 11.98576500 11.32207080 10.51836440 -0.05895659 0.50941118 -0.41839620 +H 10.47576800 9.23094000 10.69444440 -1.99454755 1.00683359 -7.91529177 +H 12.93095080 9.31261060 11.52484180 -0.34969017 -0.02931160 -0.07322777 +H 8.35166140 10.34857860 9.94804720 -1.36227184 0.21365543 5.67342768 +H 6.74861840 9.83506780 8.25030020 -1.03664741 0.76235717 0.20311118 +H 7.98768800 9.41138260 7.18784340 0.57071910 0.31225403 -0.56893962 +H 8.97008480 11.76498880 7.42572280 0.90774832 -0.24417063 -2.87812057 +H 7.73426960 12.17646140 8.47451540 -2.08829978 0.98706563 0.08483191 +H 9.32292960 12.35010520 8.97888420 1.24950930 1.13939248 0.99138693 +H 7.35979080 7.97352460 9.78411800 -0.24500581 -0.12269026 0.35646707 +H 8.60734700 7.53738180 8.68544940 0.97353658 -0.56429840 -0.08241281 +H 7.01198100 7.41625980 8.22507100 -3.90595062 -3.04830401 -3.22282369 +H 10.59317440 10.40088820 8.63848920 2.48845173 3.01934705 -1.40997540 +O 10.69049380 9.13027100 11.52871980 2.62398726 -0.28903317 8.25021360 +O 13.25916920 10.21982000 11.65157220 1.24924413 0.18125486 0.38276436 +O 10.01284380 9.77521800 8.94061440 -3.22638556 -3.06762312 1.78760113 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=5.0 energy=-66.37507667 stress="-0.0006477052071087118 0.0002274009652057457 0.00017455081192007367 0.0002274009652057457 -0.0011389881903836605 -0.00038485731347903093 0.00017455081192007367 -0.00038485731347903093 -0.0006642414738698451" free_energy=-66.37507667 pbc="T T T" +C 8.93738020 10.53887880 10.58940100 -2.33979782 -1.03646482 -0.83981891 +C 10.16374640 11.35059840 10.61361120 2.33043302 -10.11373528 -2.44477153 +H 8.20502240 10.89963100 9.83199740 0.27482215 0.09849546 -0.07189142 +H 8.40164180 10.59857760 11.51096820 -0.40729028 0.15669312 1.17003145 +H 10.04150980 12.22659720 10.87478640 -1.28118613 8.93876350 2.63771428 +H 10.59786720 11.24487860 9.62830500 0.39541261 0.56673583 -0.90427567 +H 9.43252500 8.97443280 9.57469820 1.76236456 -0.77890197 -4.48950749 +H 10.93231260 9.81442820 11.49175420 -0.98202779 -4.85601324 -0.28320447 +H 11.15314060 8.42964800 7.97750020 4.67727330 -2.38924723 0.65688152 +H 9.96850660 8.47745260 7.12301140 -0.74277644 -0.43692095 -1.10483874 +O 9.10158000 9.09566240 10.40565220 -1.20805322 1.64698242 4.43427223 +O 11.07495920 10.70026420 11.51298700 1.42156140 5.40358098 0.84528295 +O 10.37148740 8.85360180 7.89229220 -3.90073536 2.80003218 0.39412580 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=5.0 energy=-65.97153268 stress="-0.0003317783215027675 -0.00026002351088607277 8.336746290387513e-06 -0.00026002351088607277 -0.0006540330737548609 -5.762935796297946e-05 8.336746290387513e-06 -5.762935796297946e-05 -0.0020705298822445532" free_energy=-65.97153268 pbc="T T T" +C 8.86515600 10.44918960 10.89168760 0.98478304 -0.45391642 -0.59407386 +C 10.07263400 11.21135980 10.31572580 -0.11223186 -4.86305053 0.84353495 +H 7.98435740 11.02326980 10.68953320 -1.08309593 0.47721121 -0.24571968 +H 8.96962040 10.38951040 11.98073800 -0.02092711 -0.45823792 0.10512074 +H 10.28717540 12.05105820 10.84359660 0.90631036 2.66025928 1.96447495 +H 9.87642920 11.45870400 9.34091300 -0.44976686 0.74489262 -2.87257943 +H 8.91517900 9.09354240 9.52381180 2.20629185 0.02937772 -13.43782751 +H 10.95939360 9.51132900 10.66771040 -2.24642271 -5.99018436 3.03593676 +H 10.56979520 8.55407220 7.48073580 1.38644069 -3.50387271 -2.49342115 +H 10.86030120 9.49948680 8.48233680 3.89699319 1.98461843 3.77591371 +O 8.78331280 9.11149120 10.33490060 -2.38506465 0.79826723 14.37486362 +O 11.20652740 10.26685240 10.30353380 2.19620343 7.08618423 -2.97159414 +O 10.20771800 9.25097880 7.92520980 -5.27951346 1.48845122 -1.48462895 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=5.0 energy=-66.81394267 stress="-0.0003099767426090756 -0.00029994256173832196 -4.840516893903736e-05 -0.00029994256173832196 -0.0008584553301703004 -0.0001709397556077483 -4.840516893903736e-05 -0.0001709397556077483 -0.001180797900455795" free_energy=-66.81394267 pbc="T T T" +C 8.88162200 10.48421760 10.75760740 2.22033169 0.06278962 -1.76852550 +C 10.17581940 11.25270320 10.35770040 -0.89005916 -3.05646795 3.85297522 +H 8.03851260 10.99725880 10.39198540 -1.57257954 0.84888307 -0.76039120 +H 8.80857740 10.39477340 11.78426800 -0.11627829 0.10185758 2.57475002 +H 10.19538780 12.12473540 10.90223380 0.02993271 2.58414501 1.26532856 +H 10.18239740 11.45253720 9.38171500 0.09615071 0.79233218 -4.47832801 +H 9.15827080 9.14162140 9.42396980 0.93264034 -0.12296051 -4.80271439 +H 11.08081980 9.62068680 10.77096320 -0.71490960 -2.69550207 -0.03751370 +H 10.60684460 8.17965000 7.68906280 -0.04941171 -0.05734679 -0.04076839 +H 10.89045300 9.62200960 7.81657380 5.29672841 4.41898313 0.73196965 +O 8.97320140 9.15741020 10.30652780 -1.12489584 -0.90389189 4.30185288 +O 11.32195060 10.51717420 10.77505740 1.11315953 2.39867275 -0.12857465 +O 10.21796800 9.06835480 7.72390580 -5.22080925 -4.37149412 -0.71006048 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=5.0 energy=-65.75628076 stress="-0.0009333255151690703 0.00021273291319768087 -2.6536163022258475e-05 0.00021273291319768087 -0.0001955125271042777 0.00016737103545182375 -2.6536163022258475e-05 0.00016737103545182375 -0.0015971815259183193" free_energy=-65.75628076 pbc="T T T" +C 8.91059100 10.59786640 10.84321380 -3.39034326 -2.23174137 0.74809319 +C 10.12800480 11.30069200 10.52125700 0.57069993 -3.71031984 -3.18865319 +H 7.98296600 11.08437540 10.47044140 0.33361443 0.20421441 -0.12097186 +H 8.73279540 10.50317320 11.94697720 0.37453510 -0.07209934 -0.54460427 +H 10.14810200 12.19885940 10.93465080 0.16372687 4.42155509 1.99229775 +H 10.17108360 11.39912140 9.41475720 0.04806554 0.31419336 -0.09726396 +H 9.03407400 9.16274440 9.55560620 3.22294876 -0.31674623 -15.53135111 +H 10.99044200 9.61432840 10.96876520 -0.21270113 0.06349518 -0.08955247 +H 10.44807680 9.38139760 7.28817640 0.27762131 0.88347123 -0.93021597 +H 10.88525580 8.47264020 8.32264720 7.70121313 -2.96492655 4.38959642 +O 8.86724380 9.18602680 10.34542960 -2.86013898 1.71472000 16.24830573 +O 11.22754240 10.56114460 10.94928580 1.67742562 -0.40245094 0.69967696 +O 10.17811100 8.73572360 7.92495680 -7.90666731 2.09663501 -3.57535722 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=5.0 energy=-66.46415969 stress="-0.00016992084796747523 0.00043612119970337795 -0.00014013446899998605 0.00043612119970337795 -0.0011157761302916648 0.00017129931022396306 -0.00014013446899998605 0.00017129931022396306 -0.000737920448127413" free_energy=-66.46415969 pbc="T T T" +C 8.85775900 10.50221780 10.75411480 4.84265457 -2.61217393 -0.01133220 +C 10.16569060 11.26750900 10.39781760 -0.37059071 -2.31883423 3.34226586 +H 8.05759960 10.95096920 10.35727240 -3.48729150 1.74787727 -1.77078991 +H 8.77860480 10.42224200 11.81290440 -0.19957946 -0.04078593 1.15347013 +H 10.14322780 12.19140840 10.91782700 0.21800573 1.31835819 0.62719962 +H 10.20793640 11.43955920 9.39288860 0.29516074 0.45575213 -3.23381723 +H 9.20126780 9.10814060 9.39063680 0.58857789 0.02773775 -3.69008884 +H 11.11763600 9.64941560 10.83322880 -1.38843961 -4.97384211 -0.28435989 +H 10.73494360 9.49725280 7.52736180 -0.06169985 0.03942166 -0.01473104 +H 10.56084740 8.08274840 7.80288940 5.88547907 -9.22746817 1.31181724 +O 9.04301580 9.11358540 10.29417460 -1.21429710 0.71367687 4.09076136 +O 11.33061820 10.51958820 10.87171640 0.65213269 5.66836073 -0.15489388 +O 10.10421480 8.78015340 7.70333800 -5.76011247 9.20191977 -1.36550120 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=5.0 energy=-66.76584885 stress="-0.00012099740283515191 -0.00021567622165617363 0.00022435095190723685 -0.00021567622165617363 -0.0011047025696307052 0.00021317208450430535 0.00022435095190723685 0.00021317208450430535 -0.0014596517884727831" free_energy=-66.76584885 pbc="T T T" +C 8.83556860 10.44545420 10.73550760 2.28169332 2.39684153 0.43364305 +C 10.14744060 11.12375180 10.39501280 0.52852073 -1.44879219 -0.60977467 +H 8.08823360 11.10661220 10.46117820 -2.09205538 2.00328979 -0.80093052 +H 8.76704640 10.36847840 11.77619520 -0.09924623 -0.15361524 2.32953067 +H 10.29943780 11.97946320 10.97924280 0.17335134 1.63103642 1.26113475 +H 10.17376380 11.44684880 9.36590240 -0.07128558 0.10308097 -0.80908553 +H 9.08746120 9.11660840 9.35349060 0.06793567 0.08014198 -0.20139441 +H 11.09800220 9.64596740 11.17618400 -1.08267912 -3.61862916 3.83832762 +H 10.98543160 9.11937600 7.40721060 3.19519321 2.79474940 -7.84065459 +H 11.16376740 9.25689100 8.85983360 0.86598939 0.68920459 1.27280972 +O 8.67537460 9.24780440 10.23012560 -0.59439054 -4.58186768 -1.73200206 +O 11.29771800 10.24174540 10.54190080 0.92482129 3.56032298 -3.82400313 +O 10.67277020 8.84797620 8.15575640 -4.09784811 -3.45576342 6.68239910 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=5.0 energy=-66.19692765 stress="-0.0005333194161660806 8.522380006507708e-05 -0.0002920396190567107 8.522380006507708e-05 -0.0008809415277169923 0.0003190695728319543 -0.0002920396190567107 0.0003190695728319543 -0.0010526595745467017" free_energy=-66.19692765 pbc="T T T" +C 8.77913340 10.61985820 10.84509860 8.61480916 -6.62176766 1.75630772 +C 10.21064260 11.10704580 10.35297200 -2.40363646 1.16937010 -0.53984640 +H 8.09036680 11.19201120 10.59218100 -6.51274672 5.29347520 -2.69271089 +H 8.85986500 10.53421960 11.91288120 -0.29605294 0.09996288 0.97849509 +H 10.42400320 12.01875360 10.90306820 0.45950158 0.42322117 0.42952351 +H 10.06331100 11.42553540 9.30745360 0.29833626 -0.09390696 -0.19135812 +H 8.84340660 9.15319240 9.55302040 1.02963370 -0.31688248 -4.75748928 +H 10.89808500 9.47294600 10.83786780 -3.20774362 -7.16465212 4.07175760 +H 10.54615000 8.40961560 7.61629000 0.04500560 -0.79066819 -0.65471829 +H 10.87036280 9.37094120 8.65258800 4.02653269 1.46243894 3.96270038 +O 8.64272000 9.22500640 10.42983140 -1.60032188 0.94109164 4.82386296 +O 11.22983820 10.16029640 10.44324140 3.62025342 6.36022154 -3.65672469 +O 10.22915220 9.19337120 8.05827280 -4.07357079 -0.76190405 -3.52979959 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=5.0 energy=-66.74210033 stress="-0.0008769845420028739 0.00018213465120611505 -0.00019185698131490297 0.00018213465120611505 -0.00040143576660034614 -4.0108624208929665e-05 -0.00019185698131490297 -4.0108624208929665e-05 -0.001363411968219378" free_energy=-66.74210033 pbc="T T T" +C 8.91031880 10.45579920 10.83499760 -0.22501074 -1.55494086 -5.10814648 +C 10.09979140 11.09824120 10.33404600 1.92093603 2.83165425 -1.02297960 +H 8.10742040 11.05299680 10.54334240 -1.99287135 1.24328944 -0.41283437 +H 8.92382640 10.37339460 11.80493760 0.01886244 -0.79254292 5.70238447 +H 10.41272900 11.97925780 10.92279840 -0.54763013 0.23703888 0.37924315 +H 10.05262680 11.50186340 9.31199380 -0.84731833 0.07580376 -0.23246622 +H 8.97810720 9.12656280 9.38095700 0.84547028 0.21722249 -3.82062771 +H 11.01649520 9.45825480 10.70489060 0.00827361 -0.47183321 0.22600339 +H 10.87278020 9.51920100 8.48638900 4.66975578 1.64419773 4.68923528 +H 10.56770180 8.57970320 7.41190740 0.79925501 -2.12939321 -1.41876684 +O 8.78053000 9.12975640 10.27406660 -1.07457406 -0.21575234 4.36817911 +O 11.22857580 10.29853900 10.27496240 1.86232155 -1.52972384 0.11613976 +O 10.26898720 9.32070220 7.87690460 -5.43747009 0.44497981 -3.46536394 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=5.0 energy=-66.46987378 stress="-0.0003140569794039027 -0.0005168819212868645 9.997552574448352e-05 -0.0005168819212868645 -0.001499223455651613 -0.00035953549223079515 9.997552574448352e-05 -0.00035953549223079515 -0.0003952651984671877" free_energy=-66.46987378 pbc="T T T" +C 8.89420800 10.49802840 10.82009640 1.18669945 2.61884974 1.48150500 +C 10.17260180 11.25378140 10.42000020 0.10225439 -3.17447396 -0.63276888 +H 8.05137440 11.07424100 10.54345560 -1.37773254 1.04189009 -0.36045215 +H 8.87832300 10.39288080 11.91169220 0.04537258 0.11677663 0.30961975 +H 10.21860540 12.21080560 10.85154600 0.34465050 1.43023948 0.86041520 +H 10.17778620 11.33372200 9.31597580 0.11539300 0.17042057 0.00033598 +H 8.38569680 9.21437740 9.46678340 -0.25346491 0.10417449 -0.43386244 +H 11.13781680 9.60785680 10.80526380 -2.54014839 -10.13875914 -0.59296948 +H 11.54042500 9.42667660 7.95988900 4.02843706 2.43578746 0.37785707 +H 10.43178180 8.87493760 8.71045300 -1.99338145 -0.53462783 4.91210435 +O 8.84708460 9.26001160 10.30971440 0.22340285 -3.55245823 -1.02521508 +O 11.31258640 10.43171300 10.84531760 2.12310070 11.41275551 0.38520544 +O 10.77492100 8.96220540 7.89154560 -2.00458323 -1.93057480 -5.28177474 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_h2o perturbation=5.0 energy=-66.88651259 stress="-2.163310807936613e-05 -0.00024076907314212636 4.5821677240142635e-05 -0.00024076907314212636 -0.00043747241153102215 0.000278511360237669 4.5821677240142635e-05 0.000278511360237669 -0.0013786770642658978" free_energy=-66.88651259 pbc="T T T" +C 8.86118640 10.51175800 10.98185300 1.44298464 -0.81457851 -5.40373529 +C 10.12212160 11.19986780 10.40080420 -0.45917077 -4.55578740 1.00390522 +H 8.03424720 11.05799420 10.63202820 -1.62867288 1.06307541 -0.42039924 +H 8.86804380 10.49357480 11.97126700 0.11556446 -0.28381859 4.70592756 +H 10.30745180 12.05452440 10.90187540 0.95522399 3.13448013 1.99331347 +H 10.00408940 11.41022920 9.39604600 -0.41802337 0.47955800 -2.49878825 +H 8.96223920 9.07914120 9.56986820 0.22467917 0.17061730 -1.01243860 +H 10.93243540 9.51683280 10.88135580 -2.10274969 -4.83165139 2.42613228 +H 10.68636060 9.18978680 7.28981180 1.50152137 1.27977379 -4.84752389 +H 11.02154960 9.41783920 8.75497340 0.59553346 0.41386241 0.48644715 +O 8.76013340 9.14408400 10.50618340 -0.18396510 0.19451305 1.63803023 +O 11.24491660 10.26419920 10.51474500 2.05354910 5.42061167 -2.48102173 +O 10.44082260 8.97920280 8.12074580 -2.09647437 -1.67065589 4.41015110 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=5.0 energy=-108.49688126 stress="-3.0278834037521366e-05 0.0007611546905428419 -0.00020799751767292796 0.0007611546905428419 -0.0011332107936348687 0.0002817781349066107 -0.00020799751767292796 0.0002817781349066107 -0.0011905630535586954" free_energy=-108.49688126 pbc="T T T" +C 7.82442020 10.67678260 12.18624260 1.18480945 2.58103032 2.37484458 +C 9.17303920 11.49832000 12.09407720 -3.22017514 0.62338381 0.76138688 +C 10.61233740 9.99612020 9.08844640 2.06424158 -0.64742830 0.24148565 +C 11.85827400 10.83217000 9.43259320 -0.20017346 -2.62897220 -2.30599014 +H 7.00495160 11.28423280 11.84396620 -0.73239189 0.54629333 -0.57502262 +H 7.63299160 10.52111220 13.26515500 0.02224150 -0.22940076 -0.07396274 +H 9.05409140 12.44080380 12.65960660 0.11516672 -0.16628643 0.26871085 +H 9.23371760 11.81082040 11.08890840 0.49679768 0.48442506 -2.07424761 +H 7.81363340 9.55763040 10.69548900 -0.58502163 0.25242768 -4.49166038 +H 10.04970640 9.87219980 12.32046800 -0.13316271 -1.69125115 -0.29236666 +H 9.79467040 10.59505400 8.83458460 -1.46120088 1.02202650 -0.57028786 +H 10.38774620 9.32759140 9.89090400 -0.33337281 -0.58596676 0.80938455 +H 12.71452240 10.17655220 9.56374460 0.29725357 -0.29544426 0.23896731 +H 12.08261920 11.46308920 8.61289460 0.27146978 1.04156552 -1.01396052 +H 11.69956100 11.36679560 10.28105480 -0.53556915 1.72193202 2.75103448 +N 10.89707700 9.07395860 7.90006620 -1.93646507 4.51047401 0.56284922 +O 7.93231180 9.47169800 11.58504480 0.76208815 -2.77214145 3.08151100 +O 10.23195000 10.77632480 12.52814540 2.05868255 0.37757595 1.01692489 +O 10.59458460 9.53896380 6.81177180 -0.43094727 0.65647730 -1.78759600 +O 11.38612200 8.02907480 8.10109100 2.29572902 -4.80072020 1.07799511 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=5.0 energy=-108.16277591 stress="-0.001165928647159548 -6.746174460218413e-05 0.0004907582159121717 -6.746174460218413e-05 -0.0012041620286761335 -0.0005490626929512614 0.0004907582159121717 -0.0005490626929512614 -0.0009218434102867668" free_energy=-108.16277591 pbc="T T T" +C 8.29575700 10.67535260 11.80817740 -1.40273635 0.73736167 0.80654899 +C 9.56609140 11.47263220 11.91041200 0.48993970 -4.70612472 -1.73234504 +C 10.54503200 8.53055140 8.04427900 2.50473986 1.54541670 1.29533172 +C 11.42314080 8.02898380 9.19214860 -0.47057104 3.91135470 -1.40524721 +H 7.46458700 11.29430720 11.43370160 -0.06428738 0.37001880 -0.01600855 +H 7.98413880 10.31705520 12.78831500 -0.02092140 0.05790458 0.56484550 +H 9.49135740 12.24684080 12.54161080 -0.20921256 3.02193527 2.60108221 +H 9.79573560 11.77879860 10.93003600 0.52468269 1.03268319 -1.68765488 +H 8.41101280 9.70610620 10.14984960 0.09383965 0.75375266 -3.06017961 +H 10.47326700 9.77460060 11.98436880 -1.08573386 -4.94555853 -2.27025180 +H 9.64858640 8.08590700 8.03471980 -3.64931455 -1.88798161 -0.00453439 +H 11.02332720 8.39645020 7.11164800 0.70540272 0.00709864 -1.29419230 +H 12.33962980 8.59502460 9.22429700 0.60590668 0.33962327 0.02050353 +H 10.92528020 8.14129380 10.09404640 -1.12582446 0.26264444 2.09931220 +H 11.63418220 7.06467520 9.05961800 0.91350315 -4.22490909 -0.67933440 +N 10.23819660 10.02703160 8.16265700 6.47908368 -2.87884604 -1.28717115 +O 8.37087500 9.50909720 11.04987060 0.47177709 -1.80488821 2.14466999 +O 10.62110360 10.57870600 12.33661940 1.16976071 5.47101378 2.65509952 +O 9.15342340 10.37531400 8.38245940 -6.29641472 2.12117692 1.29383492 +O 11.23596660 10.73987580 8.00906420 0.36638038 0.81632355 -0.04430925 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=5.0 energy=-108.22737168 stress="-0.0005302362105220403 -0.0001999228273846998 -7.8741481034099e-05 -0.0001999228273846998 -0.0020876918041219743 0.00011582520777724235 -7.8741481034099e-05 0.00011582520777724235 -0.0005741723590627993" free_energy=-108.22737168 pbc="T T T" +C 8.09029500 10.72250500 11.98210860 -2.76840713 -1.53104344 0.32413844 +C 9.31748640 11.35690180 11.71670200 3.15511405 -1.01373198 -1.33649124 +C 9.93090880 9.40789360 8.21757440 2.91829336 4.22965253 -2.50894703 +C 10.17501620 9.69275560 6.70699960 -1.12317725 0.01878145 1.92565840 +H 7.23513160 11.28356860 11.69052340 -0.97145194 1.28394805 -0.52618999 +H 7.91828740 10.53733320 13.01195480 0.16936325 -0.06965399 1.61862667 +H 9.38240420 12.28126540 12.16563160 0.13149417 2.41320218 1.36428690 +H 9.43932380 11.55707440 10.65189180 0.07869495 0.02731760 -0.74973005 +H 7.69628220 9.48103500 10.52790540 -0.75685937 0.26572936 -2.72598144 +H 10.36075340 9.74440420 11.87755080 -0.34351478 -3.64907568 -1.32826754 +H 9.59951600 8.49901640 8.40782180 -1.43075392 -4.46786569 0.99131219 +H 9.30591360 10.15105240 8.62607020 -1.10324643 1.10172025 0.58752425 +H 10.54144380 10.68081400 6.56487540 0.51622813 1.06080150 -0.05209816 +H 10.83901660 8.99303400 6.29271560 1.07782251 -1.16671613 -0.69685725 +H 9.22593640 9.63153260 6.21513160 -0.83466955 -0.17618844 -0.57575060 +N 11.24926460 9.60917020 8.97178260 -2.39191024 0.49523953 -1.87060630 +O 7.94529240 9.43715540 11.41597680 1.06835515 -1.52747119 2.06930754 +O 10.44566820 10.59500120 12.19399960 0.22087768 3.79018087 1.31631352 +O 11.57427820 8.70247220 9.66268880 1.34756452 -3.48616689 2.75569990 +O 11.85657660 10.63881160 8.82808100 1.04018285 2.40134010 -0.58194822 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=5.0 energy=-107.37043056 stress="-0.0017537305959420477 0.00027347104826758937 0.0010828847752963043 0.00027347104826758937 -0.0005681616297368456 -0.0004248820518053087 0.0010828847752963043 -0.0004248820518053087 -0.0027482057239116594" free_energy=-107.37043056 pbc="T T T" +C 7.90494500 10.51808040 11.88265960 -1.19867919 3.35742427 -0.82102554 +C 8.98003280 11.66810480 11.74714540 -2.35824510 -3.05166763 4.15003298 +C 11.38792280 10.40331260 9.14106720 2.95314886 -2.03330486 -2.53862518 +C 12.35722840 9.41741800 9.82453780 -1.42326440 1.33432986 -1.35151534 +H 6.96978560 10.94703300 11.41711960 0.24656647 -0.48610122 0.01308451 +H 7.63988140 10.40478500 12.92801540 0.25846662 -0.59289942 0.48851388 +H 8.74399560 12.48778280 12.37719800 -0.73673488 1.23322885 0.65705209 +H 9.04858440 11.95512420 10.80931380 0.30545477 1.60907038 -5.15709567 +H 8.48763640 9.44473400 10.46234260 1.66536090 1.12685520 -9.71866652 +H 10.13512580 10.22361880 12.14665360 -0.06495499 -2.49958461 -0.28535454 +H 11.95107600 11.03097820 8.43016300 -0.09375816 0.11948200 0.21612112 +H 10.83341580 10.94644620 9.78983040 -1.80182697 1.74703889 2.20454859 +H 11.82521180 8.80295120 10.47013720 -1.16440824 -1.47296158 1.40802749 +H 12.90855040 8.83113620 9.14145900 0.68144677 -0.71117993 -1.10042087 +H 13.00488160 9.98690080 10.39996360 1.58105012 1.21331846 1.28783679 +N 10.45538880 9.61983240 8.24880320 3.60396994 3.46306024 3.84333526 +O 8.33603540 9.35498640 11.29315840 -1.24455418 -2.40698300 9.61752774 +O 10.14307340 11.15110000 12.22600700 3.12583187 1.70273831 1.07527311 +O 10.85547560 9.15434040 7.27844860 4.06289965 -3.27150316 -7.29547397 +O 9.35470240 9.51955400 8.58889520 -8.39776987 -0.38036103 3.30682408 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=5.0 energy=-107.54408505 stress="-0.0011773543412823718 -0.0006414884393250036 8.002169569543628e-05 -0.0006414884393250036 -0.0023495949392397975 0.00017792594542894984 8.002169569543628e-05 0.00017792594542894984 -0.0011217417709556933" free_energy=-107.54408505 pbc="T T T" +C 8.32627140 10.63982800 11.79422580 -0.86716429 -1.59267638 -0.84460999 +C 9.60025420 11.38870680 11.72861780 -0.42712446 -3.95758536 -4.76936911 +C 11.44937400 9.47478100 7.69540580 -1.06652672 1.21477411 3.56376871 +C 12.14486620 8.88710600 8.83406080 1.78124821 -2.44772955 -0.14675676 +H 7.52348540 11.15409140 11.35877240 -1.39648825 1.28147579 -0.92174690 +H 8.01804660 10.45090940 12.78380360 -0.18761109 -0.41922714 1.71347523 +H 9.61009500 12.18796140 12.31082960 0.03800503 3.90903608 2.77579291 +H 9.75279400 11.64663460 10.64384180 -0.13107667 0.58067972 0.43045281 +H 8.41086040 9.36915740 10.26606400 0.30146644 0.44319774 -3.68028093 +H 10.34104640 9.56899700 11.89548400 -0.21313697 0.93123179 -0.02222449 +H 11.24455980 8.82839640 6.97347400 -0.94009861 -3.03952804 -3.38855100 +H 11.93982100 10.29996840 7.36821540 1.44152372 2.69999054 -1.32540250 +H 12.31579200 9.49969220 9.65612720 0.19911897 1.82779487 1.51966441 +H 11.65438880 8.02222760 9.24816740 -0.59659231 -0.70558584 0.05625342 +H 13.15982580 8.50877480 8.55345220 -0.44488722 0.22765112 -0.13950365 +N 10.08519600 9.98419720 8.21375080 8.25281297 1.86753428 -3.62925994 +O 8.32473840 9.29176540 11.17430140 0.33213377 0.53889903 4.26477457 +O 10.60019460 10.51337440 12.07033120 2.51478326 -1.71590814 1.13457321 +O 9.32517320 9.20441580 8.50315280 -7.89940776 -8.24597547 2.99690549 +O 9.96960160 11.14672500 8.27979540 -0.69097802 6.60195087 0.41204452 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=5.0 energy=-107.7193913 stress="-0.0010281655396877953 -0.0001759191005166863 0.0001540646310746616 -0.0001759191005166863 -0.00055884078470258 0.00034512437194589724 0.0001540646310746616 0.00034512437194589724 -0.0019499861060511615" free_energy=-107.7193913 pbc="T T T" +C 8.04873880 10.89501500 11.75381780 4.93815300 -4.08620094 1.56903095 +C 9.38523720 11.60586320 11.75818240 0.38206188 -1.49542840 0.33099162 +C 11.48698880 9.42962440 9.28734600 1.40949621 -1.20615413 2.94249267 +C 11.24091440 8.04381060 9.92007420 0.36739469 1.20779979 -4.09938765 +H 7.35033900 11.41298760 11.31084780 -4.02164903 2.89303206 -2.64957219 +H 7.78748180 10.68729120 12.77909240 -0.40166797 -0.34237220 0.58275589 +H 9.34514380 12.48990260 12.33321260 -0.00528732 1.27230854 1.11027639 +H 9.63938460 11.90669820 10.77136520 0.35966383 0.31782048 -1.47026175 +H 8.48832120 9.68173280 10.26178020 1.53513883 0.98282963 -6.07793460 +H 10.17782100 9.94561040 12.18080080 -2.74439224 -8.01579855 -0.94780208 +H 12.47039200 9.48829620 8.88451200 1.02573083 0.08303003 -0.45391652 +H 11.37702200 10.19316100 10.05307080 -0.11998686 0.34752082 0.41116612 +H 10.31316660 8.00876740 10.30857240 -3.50767054 -0.12074803 1.49987767 +H 11.31403700 7.27527160 9.15767360 0.12895115 -0.35135598 -0.34646491 +H 11.91211720 7.86097780 10.64169980 2.78031829 -0.59112771 2.78423272 +N 10.60310180 9.71598800 8.26431860 -4.88478883 0.50724709 0.26182668 +O 8.26718180 9.56696340 11.11175280 -2.11962692 0.02870398 6.75406269 +O 10.45458520 10.75616840 12.27698700 2.06693232 8.43293067 0.79385038 +O 10.97033340 9.85322860 7.15133300 2.87551705 0.37697603 -4.50472938 +O 9.36003160 9.83303800 8.48015880 -0.06428836 -0.24101317 1.50950530 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=5.0 energy=-107.57909357 stress="-0.0029235918057905048 -0.00034460695708087073 -0.0006738310970115987 -0.00034460695708087073 -0.0008512225133574988 -1.3523777415489298e-05 -0.0006738310970115987 -1.3523777415489298e-05 -0.0009611174011708561" free_energy=-107.57909357 pbc="T T T" +C 7.82145800 10.64498900 12.33311180 -0.00364476 -1.21085436 0.12686213 +C 9.03661160 11.49161440 12.09682280 -3.14000156 1.38733207 0.22894967 +C 10.86327360 10.16828020 9.08309080 0.94070842 -1.72953502 0.83409986 +C 10.74088320 11.40572320 8.30491540 -2.44089960 0.02153478 3.01214980 +H 6.91340040 11.14363780 12.07627160 -0.99569402 0.67884928 -0.35511434 +H 7.74683580 10.35836020 13.38956320 0.10027950 -0.09600573 0.11001020 +H 8.98002420 12.39138080 12.71006060 -0.19800394 0.47994426 0.26733721 +H 9.03349660 11.81074260 11.08697460 -0.19470594 0.72875404 -1.89914333 +H 7.66752840 9.50710260 10.75084260 -1.46458122 0.79012584 -4.87197939 +H 10.08774980 9.96112960 12.18711900 -0.24607120 -3.15538679 -0.76683641 +H 10.01162420 9.84537360 9.65198840 -0.98374727 0.21743531 0.30506792 +H 11.70160320 10.14618180 9.77453700 0.41965486 0.22014982 0.11352932 +H 11.56985960 11.61977760 7.79139020 3.43370595 0.98171372 -2.14263356 +H 9.90450360 11.32174440 7.69246560 -1.67105957 0.02967974 -1.60318668 +H 10.50591460 12.20140980 9.02365960 0.16813490 0.28571248 -0.04764605 +N 11.10493700 8.94553480 8.16374900 7.16105695 7.65333587 5.08620985 +O 7.91488780 9.38235980 11.60147500 1.61608084 -0.39368030 5.16908367 +O 10.14401780 10.85581100 12.39115680 4.53898847 0.78830584 1.98537760 +O 10.22351840 8.39984860 7.77323800 -11.50727004 -6.95329706 -4.74444000 +O 12.25057020 8.73736820 7.89013460 4.46706926 -0.72411380 -0.80769748 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=5.0 energy=-107.76789106 stress="-0.0006399095996595384 0.00046345968375773223 0.0007670463568407103 0.00046345968375773223 -0.0010433171963059517 0.0003001082238735411 0.0007670463568407103 0.0003001082238735411 -0.0017372393679107668" free_energy=-107.76789106 pbc="T T T" +C 7.87426480 10.65223540 12.06046000 3.42355005 -0.43526720 -2.46445939 +C 9.25895220 11.31766960 11.81910540 -1.24887878 -1.67628646 5.19200620 +C 10.79584240 10.63219540 8.29576120 2.04978384 2.14250332 1.09635720 +C 11.93583440 11.12050580 9.29398440 1.01959490 1.84876193 -10.14333993 +H 7.18073640 11.24991780 11.62313600 -2.67003382 2.13288067 -1.44013631 +H 7.64859100 10.52285220 13.04308220 -0.43771055 -0.29490875 3.25109311 +H 9.31455300 12.18592120 12.47520840 0.05363214 0.56790755 0.02640020 +H 9.38869080 11.59401540 10.86656280 0.50218317 1.05198785 -4.15349563 +H 8.13363640 9.37932780 10.55373060 0.06911777 0.15056123 -0.20576505 +H 9.98290240 9.55870200 12.10159000 -0.60751507 -1.73211172 -0.39600350 +H 11.00391680 10.92768600 7.28576140 0.49951342 -0.09424295 -0.79251892 +H 9.92014920 11.11373920 8.56394920 -2.17735921 0.87185561 0.72706315 +H 11.77122800 10.85782060 10.16343600 -1.59947075 -2.70563302 8.80643172 +H 12.86420360 10.74050140 8.86632940 0.36098180 -0.28194141 0.32884065 +H 12.01195520 12.19572540 9.19373100 -0.17822993 0.55693426 0.10026262 +N 10.60634160 9.22333020 8.37954780 -1.22464217 2.06469904 0.90126985 +O 7.86733700 9.36964180 11.48851700 -0.16414043 -1.35073449 -0.00560822 +O 10.27420200 10.43674140 12.28633980 1.12180096 1.56359109 0.15213845 +O 11.36755000 8.55786960 7.78178040 3.68748418 -3.40405063 -2.89429239 +O 9.70987580 8.80087100 9.07397320 -2.47966149 -0.97650592 1.91375620 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_nitroethane perturbation=5.0 energy=-107.55162464 stress="-0.0006224657300903739 0.0002470193203807858 0.0007910244186231982 0.0002470193203807858 -0.0011515117035466357 -0.0006952710054174822 0.0007910244186231982 -0.0006952710054174822 -0.001802120978745966" free_energy=-107.55162464 pbc="T T T" +C 8.00010660 10.79948260 11.79765620 -1.61162668 -1.54370738 -0.77399925 +C 9.21067940 11.61365740 11.88276380 1.43190863 -4.85319103 -0.26854678 +C 11.40140280 9.37430580 9.48018240 -3.59774315 4.31505101 0.29149025 +C 11.95507580 10.84369100 9.32890980 2.49128006 -4.29773618 0.38103681 +H 7.21847560 11.26186920 11.19524740 -0.24002111 0.45794790 -0.37369542 +H 7.54394220 10.61981600 12.74987240 -0.21300153 -0.06777838 1.07001638 +H 9.05381360 12.45984400 12.36576760 -0.64326115 4.11746530 2.65982481 +H 9.51778560 11.83676620 10.91720660 1.01656170 0.59305604 -2.32498805 +H 8.43783900 9.52474320 10.39936280 1.02586873 0.24386863 -4.45905124 +H 10.02381100 9.99657160 12.46502820 -2.40458062 -9.03970214 -1.07871710 +H 10.78535840 9.35026880 10.39837060 0.23681858 -0.31593789 -0.26101881 +H 12.07653840 8.62839660 9.41867940 2.59381693 -2.45706872 -0.26759210 +H 12.59713980 10.83700020 8.46721400 0.37904535 0.32735898 -0.80955793 +H 11.25632300 11.56967600 9.28495440 -2.63833721 2.33988773 -0.10809184 +H 12.60947360 10.97574100 10.17922200 0.24197551 0.36044639 0.56161158 +N 10.40774580 9.17604860 8.30084340 -3.34856190 2.94598325 9.90582242 +O 8.23220920 9.45456300 11.27938660 -0.77616727 0.26655705 4.50922604 +O 10.22803020 10.81954000 12.55646440 2.40088760 9.81884833 1.04316704 +O 9.20185140 9.44478900 8.55252620 -0.17379981 0.13599609 -0.07578470 +O 10.82384500 8.82079880 7.32121440 3.82893732 -3.34734500 -9.62115214 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=5.0 energy=-120.32708999 stress="-0.0018885899286741111 0.0006941850202786333 -0.00094637695389844 0.0006941850202786333 -0.0004796416450118257 -0.00015650981093132677 -0.00094637695389844 -0.00015650981093132677 -0.001073312409927284" free_energy=-120.32708999 pbc="T T T" +C 11.24671360 9.72142920 11.91109160 -2.20666998 2.98403448 -6.92000410 +C 12.16198500 10.70339300 11.07591100 0.52898186 -2.05044559 4.90572008 +C 7.56984680 9.64255480 8.87240700 4.79080663 1.84458093 3.65644897 +C 8.46654820 10.90877460 8.52607720 -5.44596687 -1.40153368 -2.96514395 +C 7.58658920 9.44084600 10.43134940 -5.14321458 1.20640929 -3.07757708 +H 10.29084460 10.21654860 12.02603160 -0.80294715 0.34450379 0.36903145 +H 11.60291680 9.47323400 12.77119660 2.66116164 -1.38904954 5.54002994 +H 12.33174460 11.55322180 11.71438200 -0.11156840 1.05830481 0.19066273 +H 11.75649760 10.96528460 10.18462260 -1.58003743 0.85301458 -3.15388014 +H 10.60755340 8.65175620 10.41722080 -2.44085140 0.79945416 -3.66333951 +H 13.31687820 9.18855540 10.68958940 -0.15451367 -0.16985298 -0.09352306 +H 6.65004040 9.67942200 8.47252800 -3.57954710 0.44870154 -1.38764985 +H 8.09038180 8.84208880 8.47639060 1.02145181 -2.18587212 -1.23903053 +H 9.40672100 10.85218260 8.84997860 4.07150797 -0.52745537 1.40500587 +H 7.98258160 11.71179600 8.98645940 -0.64170224 1.75854712 1.16226877 +H 8.47088380 9.39164040 10.86218280 4.58384970 -0.18928078 1.84091588 +H 7.01235820 10.27158860 10.87221040 0.12773478 0.04165929 0.20435347 +H 7.03458020 8.55685560 10.66558020 -0.48909566 -0.98168933 0.38082590 +H 7.53528920 11.35251400 6.72885240 -2.00603149 0.35968807 -0.42708092 +H 8.83873980 10.47524760 6.54840020 0.33474594 -0.33806277 -0.26276563 +N 8.43741880 11.23133700 7.08809000 2.35691491 -0.04989466 0.70746120 +O 11.08821880 8.53906900 11.17122180 2.45786636 -2.12112773 3.42756276 +O 13.41401480 10.10862260 10.98665440 1.66712437 -0.29463351 -0.60029227 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=5.0 energy=-119.47544313 stress="-0.001399628493443062 0.0007556734034700004 4.628563982101517e-05 0.0007556734034700004 -0.0014259561276454248 -0.0002633017636902969 4.628563982101517e-05 -0.0002633017636902969 -0.0019496917564807848" free_energy=-119.47544313 pbc="T T T" +C 11.06754400 9.70053720 11.89026740 7.57500773 -5.79022072 -0.10316689 +C 12.19526180 10.42762160 11.31244420 2.54588626 2.47138137 -1.18722773 +C 8.63135840 10.50649800 9.03239840 0.28651155 2.26437202 -0.17949124 +C 7.36314600 10.30272500 8.24818600 2.39348275 -4.22379855 -0.22471815 +C 9.29588040 11.91051880 8.86847520 -3.61427455 -2.01832585 -3.16228296 +H 10.29051180 10.21017080 11.93372540 -7.50151049 4.72231294 0.34530799 +H 11.39754480 9.37341200 12.86433360 -0.15942824 -0.09296526 0.93657500 +H 12.44609600 11.37303500 11.86416880 -0.33022810 -0.53337583 -0.00902712 +H 11.98389460 10.79821400 10.28140660 -0.27436651 -0.22821106 0.08484606 +H 10.49481760 8.64089000 10.40046160 -1.92763186 0.60344025 -3.41283846 +H 13.27891920 8.93501360 10.96275640 -1.71154031 -7.75097369 -2.59474492 +H 8.45002020 10.36539400 10.06181960 -0.49691726 -0.25596013 1.73552463 +H 9.36380700 9.80863920 8.78232600 1.38594855 -1.74642197 -0.77435406 +H 7.59675000 10.41028160 7.20799960 0.01830066 -0.05437386 -1.07405525 +H 6.70465360 10.99967660 8.47637760 -3.37313130 3.57913667 1.16775767 +H 9.52467660 12.07031160 7.80862840 0.20391877 0.05359132 -0.16371687 +H 8.57987260 12.63961040 9.12046520 -1.06333729 1.34673015 0.51004469 +H 10.11450900 12.03922380 9.41049700 3.83949489 0.43930782 2.56778481 +H 6.48949700 8.83888280 9.30004440 -2.83731145 -1.57634678 10.57842113 +H 7.31610260 8.26487940 8.15768580 0.94923341 -1.40589229 -0.53740085 +N 6.71116160 8.97170740 8.47348260 2.32157339 3.58910398 -10.44488131 +O 10.93663700 8.45784980 11.17535620 1.23103885 -0.94643906 2.99837233 +O 13.48405120 9.73007240 11.23081180 0.53928056 7.55392853 2.94327148 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=5.0 energy=-120.79454393 stress="-0.00212130437173834 0.000532853063087213 -0.00022539206683697978 0.000532853063087213 -0.001389889648301127 -4.601617514752342e-05 -0.00022539206683697978 -4.601617514752342e-05 -0.0007511508683724766" free_energy=-120.79454393 pbc="T T T" +C 10.93950000 9.73975860 11.76663200 3.50644239 -2.31599810 -0.90245765 +C 11.98002840 10.60994340 11.18425200 -0.06603072 0.33054404 0.52476327 +C 7.86971960 10.30979380 9.51420840 4.48521977 -2.36605972 -2.40624349 +C 8.37113520 10.34939720 8.01025560 -3.66637420 -0.55452691 1.56575883 +C 6.51823600 10.50081900 9.73616700 -4.10415727 -2.08962568 0.94700208 +H 10.07354940 10.21227900 11.87624340 -4.14638274 2.16907501 0.41731139 +H 11.28463520 9.39721540 12.70424120 0.36420558 -0.43879923 1.58767283 +H 12.14609220 11.47884280 11.75416800 -0.07482291 1.52327053 1.28023608 +H 11.69216300 10.96501580 10.25195920 -1.23922940 0.87974309 -2.44646707 +H 10.37053280 8.74583280 10.21084280 -1.19272924 0.43630977 -1.97668989 +H 13.12671180 9.18892240 10.74371980 -0.24695026 -2.97680623 -1.03943537 +H 8.24274940 9.35374620 9.89051940 -0.09526623 -0.62542136 0.24591071 +H 8.49274080 10.98320560 9.99582800 1.28728181 1.98167800 1.33655198 +H 8.05430680 11.28367060 7.63598060 -0.53713790 1.67686894 -0.68132958 +H 7.76159900 9.62620380 7.45819560 -0.15516213 -0.29832487 -0.19258264 +H 6.16186920 11.38795560 9.37736160 -1.02391802 2.89300937 -1.17089573 +H 5.86756340 9.73101520 9.25735180 0.29277455 0.07619878 0.05721085 +H 6.22792080 10.47964540 10.77663500 -0.06760941 -0.05823125 0.78932436 +H 10.04311480 9.20147900 7.86575620 -0.43947918 0.54914389 -0.25259426 +H 10.33066960 10.74846960 8.20402340 0.49549894 0.88222973 0.41084315 +N 9.68230940 10.16752200 7.70999880 3.53556909 -2.08022356 -0.64821130 +O 10.83891680 8.54363620 10.99300980 0.80325531 -0.96465487 1.49201175 +O 13.22348860 10.05711640 11.03812200 2.28500215 1.37060062 1.06230967 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=5.0 energy=-119.59228017 stress="-0.002246248555420189 -0.0006229369515463598 -0.0011756486803929777 -0.0006229369515463598 -0.002110330906159232 -0.00045928151768471993 -0.0011756486803929777 -0.00045928151768471993 -0.001055545698298583" free_energy=-119.59228017 pbc="T T T" +C 11.06795020 9.72051760 11.80650540 -2.08353872 -2.04949292 0.10525832 +C 11.99254420 10.59367400 11.18245700 0.74282905 1.48975548 -2.25914382 +C 8.32064820 10.03618660 9.39527740 -3.46036379 -1.78191201 -0.88721430 +C 7.86926140 10.60503600 8.00664640 8.12763574 3.02680581 2.92569656 +C 7.21270520 10.12458380 10.49983540 1.44187338 1.14967412 -4.47301602 +H 10.09966000 10.16540240 11.93985880 -0.93397490 0.65288161 0.05957992 +H 11.37392840 9.41475100 12.76355740 0.75853414 -0.40121623 1.71150058 +H 12.14753320 11.47992880 11.72763120 -0.04706656 1.56277627 1.14656794 +H 11.64028480 10.93325360 10.19204640 -0.49395687 0.06366948 -0.27079153 +H 10.41801740 8.62355400 10.37474420 -3.24767271 0.90609452 -4.74078759 +H 13.16511460 9.19159320 10.75172440 -0.33693754 -3.94741044 -1.23944801 +H 8.53249380 8.96967700 9.22652620 0.21393823 -0.21322360 0.06435268 +H 9.17575100 10.48995560 9.73187720 2.42397885 1.44763318 0.68409147 +H 7.70647480 11.64373860 8.17127660 -0.65107587 1.28934354 0.15834195 +H 7.06986140 10.20464620 7.67252080 -5.54130967 -3.13747525 -2.64686641 +H 6.95367960 11.12354700 10.61140260 -0.49767925 2.30844474 0.51755602 +H 6.35906680 9.65876240 10.15379860 -2.11750519 -1.37566063 -0.74881433 +H 7.49169720 9.73381060 11.36380280 1.42148903 -1.88217078 4.12935790 +H 9.15681500 9.68202900 6.79047340 0.84649451 -3.55829973 -1.21355007 +H 9.74884440 10.95682300 7.28422980 9.42133427 4.97626280 3.95743751 +N 9.01566260 10.59529980 7.00772200 -11.63996331 -2.24265326 -2.50401882 +O 10.91365260 8.47455800 11.09591800 3.29301570 -1.07431850 4.39990737 +O 13.24637680 10.05630360 11.01640200 2.35992146 2.79049178 1.12400268 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=5.0 energy=-120.35902976 stress="-0.0010883212670581494 0.0003144940223559153 -0.0009752647989706581 0.0003144940223559153 -0.0013475334941050216 -0.0006197214758409237 -0.0009752647989706581 -0.0006197214758409237 -0.0015126063684476403" free_energy=-120.35902976 pbc="T T T" +C 10.96197220 9.68571460 11.69481980 1.12188471 2.12949800 -0.62460596 +C 11.98712920 10.71509340 11.12471460 -0.78665911 -7.55516600 -3.70392286 +C 8.53113000 10.88129600 8.30887260 -2.03544923 -5.48586566 -2.78678281 +C 7.79441760 9.89670600 9.28881140 0.57197873 2.20262043 -2.16039476 +C 9.49118000 10.05182000 7.35002820 -4.88923305 3.65054230 -2.60230990 +H 10.02118340 10.15668940 11.73713900 -1.83485089 0.79288422 0.08893927 +H 11.25496740 9.46394240 12.66598760 0.62639639 -0.47169725 2.26037075 +H 12.06739500 11.50932260 11.64985880 0.64202332 5.62374056 3.86500407 +H 11.65952580 10.92755020 10.11829640 -0.38867738 0.63386889 -0.87120668 +H 10.48637580 8.57599500 10.24708600 -2.36226813 0.38099592 -4.23140535 +H 13.13808080 9.19670280 10.75813320 -0.78507870 -3.86081143 -1.22204065 +H 7.74056360 11.30487780 7.70385660 -0.27714907 0.58821298 -0.41231715 +H 9.02690100 11.58821300 8.79407780 2.31220642 3.30616761 2.39459312 +H 8.51489760 9.40979320 9.82165560 2.38721851 -1.65291421 1.79676572 +H 7.28205500 9.13117040 8.76603340 -0.70385455 -0.91509422 -1.03948573 +H 10.20588280 9.59972060 7.83651320 4.12326890 -2.55766218 2.72708221 +H 8.91156640 9.33328820 6.74223580 0.02329121 -0.03905927 0.31377354 +H 9.89717880 10.76048200 6.60996920 0.32475237 -0.12566486 0.09055596 +H 6.12035040 10.90368780 9.74609100 -1.01871510 0.21438438 -0.63227625 +H 7.31999620 11.26753260 10.68397520 0.69552607 0.64566953 0.68432117 +N 6.91978100 10.49999720 10.18551440 -1.49145798 0.16658879 1.65808651 +O 10.92393540 8.49005820 11.02657480 2.45519099 -2.01446082 2.88388062 +O 13.24984700 10.05684720 11.02422040 1.28965557 4.34322228 1.52337519 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=5.0 energy=-120.2828099 stress="-0.00029972490159057506 0.0002916500302985822 -0.000443922686654148 0.0002916500302985822 -0.002004116342926479 -0.00026580259284232844 -0.000443922686654148 -0.00026580259284232844 -0.002003696726267946" free_energy=-120.2828099 pbc="T T T" +C 11.01685200 9.69969440 11.88039680 0.48293613 2.08854377 -1.89311965 +C 12.07688320 10.60104120 11.19883880 -1.54053725 -1.74516927 -0.54357807 +C 7.56879180 9.79426300 8.42856460 0.46234625 0.64734106 8.62492560 +C 8.73049740 10.81602900 8.79615260 -2.80450803 -1.67676583 1.17730875 +C 6.17486760 10.09823960 9.16453700 4.97470833 1.87162530 -1.16367692 +H 10.07441900 10.19965940 11.97197620 -0.94334640 0.89457096 0.22108157 +H 11.34769620 9.42991380 12.81503740 0.94716167 -0.59841841 2.67009266 +H 12.16325560 11.46008580 11.77502640 0.67331345 1.93319668 1.33334610 +H 11.67617720 10.91993240 10.22977140 -0.03259886 0.01733174 -0.50165762 +H 10.31195760 8.62742400 10.40570940 -0.20534435 0.21646478 -0.22520656 +H 13.15697440 9.10590260 10.76404980 -0.81414445 -4.15783602 -1.64296398 +H 7.46163720 9.71872660 7.48440020 -0.80290319 -0.51408890 -7.00316515 +H 7.89654780 8.84269160 8.86192440 0.14792731 -0.49453665 -0.31410468 +H 8.84719380 10.85834900 9.87930420 0.07560249 -0.31736055 0.53928970 +H 8.34196840 11.75164300 8.58350480 -0.72556536 2.46844953 -0.71007949 +H 6.32623540 10.22899080 10.19097680 0.32790942 -0.14641629 1.99278881 +H 5.89762100 11.04606480 8.82477780 -1.02662348 1.80201665 -0.78970306 +H 5.48338660 9.41551060 8.96729540 -3.12245265 -3.11922957 -0.89514792 +H 9.87344780 10.75260300 7.24376920 -0.25418032 1.00347722 -4.90103279 +H 10.27762580 9.76328820 8.26943580 1.87216084 -4.33976123 0.82745678 +N 9.94608640 10.63395500 8.16733040 0.89877101 2.79765026 2.59304713 +O 10.86244880 8.53012660 11.19220800 -0.03326500 -2.72115222 -1.02886876 +O 13.30447440 9.93469440 11.08929300 1.44263242 4.09006699 1.63296756 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=5.0 energy=-120.60130131 stress="-0.0006032809101392176 -0.00022304248193408667 0.00047364517129271544 -0.00022304248193408667 -0.0013295824956778698 9.475703117187816e-06 0.00047364517129271544 9.475703117187816e-06 -0.0019520197520036114" free_energy=-120.60130131 pbc="T T T" +C 11.46420060 9.71124180 12.04903900 2.18670279 2.59043268 3.75979434 +C 12.77181260 10.53438820 11.77718580 -1.61467160 0.69907801 0.60967335 +C 7.09187780 10.59922360 8.19203560 3.04483462 -2.76549734 -4.09193661 +C 8.39053800 9.91207540 8.68589100 -2.03714016 4.00935655 2.60806982 +C 6.29603260 9.61495200 7.27244240 0.98529472 7.03412405 -1.21565459 +H 10.72650380 10.37726280 12.53607060 -0.22253455 0.24078120 -0.05902829 +H 11.72734740 8.99029840 12.82120760 0.12413640 -0.56694218 0.37984850 +H 13.16887060 10.96718360 12.72035900 0.12064032 -0.36876053 -0.21021888 +H 12.47028280 11.40943100 11.15563640 0.18092994 -0.02310548 -0.17385914 +H 10.48138920 9.65706680 10.46477400 -1.45029319 1.45914851 -1.48209484 +H 13.25117620 9.19930380 10.59654820 -3.37470096 -4.05896155 -4.27904844 +H 6.52214680 10.86409840 8.94381280 -2.95271417 1.41136837 4.29213735 +H 7.37744880 11.50177020 7.66289140 -0.01093117 0.42318168 -0.48280048 +H 8.98069220 9.63066920 7.93379320 2.49494590 -1.11510993 -3.40447475 +H 8.11312520 9.05990660 9.20618560 -0.42920691 -1.98086390 1.39586985 +H 6.86654240 9.44121040 6.42769740 1.41934950 -0.77015214 -1.98869570 +H 6.03956800 8.79873840 7.70779440 -1.73873003 -5.50951542 3.04733302 +H 5.42530840 10.15499600 6.89141160 -0.44782970 -0.09276255 0.06199564 +H 8.60970060 11.08712660 10.36301760 -0.22878605 0.34483316 0.42944291 +H 9.53657780 11.53932880 9.15935760 1.95949824 4.52458808 -2.71796285 +N 9.20019840 10.79922900 9.59784840 -2.01474629 -5.60960285 2.13021769 +O 11.04209960 9.09495820 10.97753620 -0.28601087 -3.49808688 -2.50167109 +O 13.69929980 9.71896260 11.14463220 4.29196320 3.62246846 3.89306317 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=5.0 energy=-120.30090162 stress="-0.0008317522067789246 -0.00015839570163823978 -0.0005067712007897001 -0.00015839570163823978 -0.0010735150155550192 -0.00023258273473865436 -0.0005067712007897001 -0.00023258273473865436 -0.001589715395252883" free_energy=-120.30090162 pbc="T T T" +C 10.87999660 9.73887080 11.74856520 6.93784543 -2.58219526 -1.21427983 +C 12.01447840 10.71537980 11.16036080 -2.05918952 -7.76325435 -4.97162543 +C 8.69220640 9.78015580 8.58636900 -0.88617219 0.86977675 5.24629865 +C 7.64424780 10.84709120 8.84793680 0.40365499 0.38658562 1.16638557 +C 8.85413660 9.40216480 7.27041780 1.93391700 -2.39793415 -4.18852045 +H 10.01142880 10.17505200 11.77840920 -5.29529674 2.39199883 0.08157055 +H 11.25241440 9.45474920 12.71333760 -0.08470694 -0.14436874 1.02474369 +H 12.10370780 11.49155220 11.70215720 0.90886875 5.89449573 4.02807706 +H 11.65967500 10.93967780 10.12133380 0.09830137 0.46843893 0.34793251 +H 10.43592000 8.58995840 10.26128320 -2.56567073 0.59676041 -4.30771842 +H 13.14196340 9.16452240 10.75608460 -0.90982662 -3.36896300 -1.13917818 +H 9.60027960 10.16420960 9.02473600 0.95178091 0.31223791 0.25624431 +H 8.41573840 8.93969040 9.24913500 -0.01645576 -0.27382245 -0.04634050 +H 6.70932780 10.53036360 8.49854340 -1.78145787 -0.82302538 -0.75282273 +H 7.85461320 11.71177040 8.27397360 0.48514716 1.24694419 -0.93351986 +H 7.98369520 9.06638640 6.78667720 -1.81477680 -0.65228896 -0.59084307 +H 9.19987400 10.16383880 6.61703400 0.58324025 1.32558769 -0.67940845 +H 9.57596100 8.56431600 7.08700220 -0.19339938 0.33501446 0.37465524 +H 8.24084200 11.72462380 10.60039600 0.96394674 0.64352554 0.35477600 +H 7.18479740 10.60343060 10.79345600 -1.12293661 -2.94315913 2.30631946 +N 7.40919460 11.32637400 10.21868220 0.49761598 1.98960119 -2.52713269 +O 10.89534920 8.45208220 11.01970580 2.21895738 0.51099909 4.47456438 +O 13.26081500 10.02489500 11.03987160 0.74661319 3.97704507 1.68982220 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,2-ethanediol_propylamine perturbation=5.0 energy=-119.53249109 stress="-0.001227974927644132 0.0013010269860005688 0.0002513494297519586 0.0013010269860005688 -0.0020582938904409706 -0.00037879422413302015 0.0002513494297519586 -0.00037879422413302015 -0.0011980008852217551" free_energy=-119.53249109 pbc="T T T" +C 11.12886000 9.62747160 11.83028240 4.52220448 -1.65297145 -0.63421033 +C 12.32296460 10.44411960 11.24196520 -2.24957478 -1.77942238 -1.71969952 +C 8.50098840 10.43607820 9.28733540 -4.76080374 8.99176356 -3.37826227 +C 7.49387140 10.36801540 8.05983620 1.70942017 -4.17692852 2.27645734 +C 9.33840820 11.78569040 9.13949660 -4.61208468 -2.19174393 6.21777400 +H 10.24610080 10.12231100 11.83503380 -3.08196608 1.82737524 -0.12473961 +H 11.42147820 9.34091900 12.82230900 0.00223257 -0.04373193 1.06260535 +H 12.36869980 11.31548720 11.77050920 0.65871511 2.70625925 1.73985900 +H 12.01025700 10.74558960 10.21363560 0.19771949 -0.11945022 -0.06299653 +H 10.68780980 8.50042620 10.34453520 -1.98230021 0.52265033 -4.04546767 +H 13.39077380 8.93105580 10.99221020 -0.94074943 -5.49902155 -1.69232576 +H 7.87666980 10.51640520 10.11666760 -1.03632703 0.14105613 2.02121520 +H 9.04522560 9.68652880 9.35982140 5.12923938 -7.20171235 0.36282495 +H 8.09272900 10.27465000 7.21105460 1.12472779 0.05879179 -1.95563179 +H 6.90777280 11.20212140 7.96094940 -1.67486145 2.28969335 0.01623622 +H 9.95350180 11.76275140 8.41870940 4.79230737 -0.18713237 -5.61502135 +H 8.68332620 12.60637180 9.07904960 -1.14105227 1.25851710 -0.42002647 +H 9.83781920 11.93355280 10.08736720 0.69975876 0.15549260 0.40034798 +H 6.03863360 9.18844640 8.89490940 -0.14904621 -0.18545749 -0.02404933 +H 7.13348180 8.36202300 8.14491120 4.02902683 -6.00325367 0.39311642 +N 6.65868100 9.12919420 8.08599940 -4.12777640 7.07571052 -0.30492045 +O 11.08682120 8.37788060 11.14436280 1.47318062 -1.09960946 3.58578996 +O 13.53819860 9.76857160 11.24861200 1.41800970 5.11312541 1.90112468 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2,4-trimethylbenzene perturbation=5.0 energy=-201.09611903 stress="-0.000815769905160259 1.5523812841296455e-05 -0.00039059860933903857 1.5523812841296455e-05 -0.0012070425288282923 -0.0006896394664954532 -0.00039059860933903857 -0.0006896394664954532 -0.003631131939183518" free_energy=-201.09611903 pbc="T T T" +C 10.65547220 10.85891620 13.18791360 -0.70662902 -0.15934479 -1.50109866 +C 10.65206760 9.40500520 12.88931280 -3.60157284 1.71677477 4.47566620 +C 8.33225360 11.03385640 12.79122740 3.43245178 -2.40385401 1.37460420 +C 8.33393040 9.51589760 12.49644780 0.13076236 3.16690862 5.35894228 +C 9.61107960 9.95258020 7.26899160 -2.49196733 0.52100324 -1.99465021 +C 9.60746960 10.66906760 8.46984060 0.43016059 1.12202676 2.27795947 +C 11.73806020 8.89469000 7.79115020 -1.88411691 -0.61264236 -2.81109530 +C 10.60355540 9.08905000 6.88107480 2.27233433 2.36372291 6.44652490 +C 10.70663160 10.50989160 9.33304880 0.40959483 -2.43011886 -3.60303810 +C 11.75184420 9.60061620 8.94539260 -0.24587649 1.61637755 2.38162822 +C 8.41579400 10.13200440 6.25428260 0.03851005 2.68112771 6.51500822 +C 8.50079640 11.63987980 9.00781760 -0.52219384 -2.83760167 -6.08795222 +C 12.80242900 7.92893040 7.37060660 0.75458815 5.34725709 4.32519727 +H 11.51840160 11.33538300 12.87081200 2.44981877 0.82084172 -0.86998632 +H 10.56425340 11.13493760 14.18032780 -0.25979104 -0.08841045 2.90556166 +H 8.11480800 11.23435900 13.83664660 -0.13234304 -0.09214195 0.65116469 +H 7.65081180 11.48991940 12.22096760 -2.58560377 2.26039323 -2.56348369 +H 10.84889740 9.21603400 11.94476840 0.90037426 -1.16612957 -4.95362575 +H 11.31316360 8.97957920 13.54939060 1.79732890 -1.67566648 1.55156082 +H 7.44986820 9.12031680 12.85169920 -2.48718425 -1.04280537 0.56833691 +H 8.46048440 9.34141980 11.55169880 0.78447448 -1.05548047 -6.06180645 +H 10.57492100 8.59709660 6.03778600 -0.23497817 -2.61946948 -4.59156230 +H 10.75181800 11.01883760 10.22196100 0.14040809 1.28229867 2.24683003 +H 12.58170500 9.50782180 9.67017440 -0.08206015 -0.16317037 -0.32920784 +H 8.55908140 9.63940900 5.43057820 0.77142219 -2.91700533 -4.90738759 +H 7.49048820 9.84082460 6.76768160 -0.17707330 -0.35994120 -0.12727362 +H 8.26870880 11.18968500 6.08955280 0.05371528 0.66895923 -0.44981550 +H 8.28579540 12.37414100 8.19751960 0.12474581 0.10189036 0.49134923 +H 7.58144220 11.05513880 9.04438820 -0.46844567 -0.11525671 0.38403768 +H 8.71049040 12.07233520 9.87547720 1.14142897 1.84845850 3.83453442 +H 12.52592860 7.30577940 6.71225660 -2.20040032 -4.77650570 -5.13559988 +H 13.63598180 8.48808140 7.04613880 1.35779097 0.78807404 -0.85963271 +H 13.14504520 7.45334800 8.22224800 0.81796647 -1.50140933 1.98421867 +O 9.30454440 8.91918600 13.28790520 2.33747346 -1.07031187 0.17370491 +O 9.66362660 11.54747280 12.48875840 -2.06511361 0.78115160 -1.09961367 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2,4-trimethylbenzene perturbation=5.0 energy=-200.93534025 stress="-0.0011470658890792873 -0.0004506564885708261 0.0006436461415128396 -0.0004506564885708261 -0.002147029319577998 -0.00013498345762404974 0.0006436461415128396 -0.00013498345762404974 -0.00219784325540946" free_energy=-200.93534025 pbc="T T T" +C 10.69794560 11.17651100 12.27852060 -5.14652001 -2.87753975 2.83893939 +C 10.68359480 9.62500280 12.23354480 -1.64095991 3.52660351 -3.56147226 +C 8.26657660 11.15633560 12.08348300 3.27874320 -0.16230726 0.75490276 +C 8.32909660 9.71204080 12.01466860 0.57361744 -2.85084999 0.85661598 +C 10.67883440 10.69905900 8.34521100 -3.18027565 2.30209535 -0.49528526 +C 9.30883500 10.24628180 8.05492320 2.61571909 10.27132448 -0.00808579 +C 11.27200300 8.44496120 8.75957800 -2.31782952 -4.99248792 0.30493574 +C 11.57662040 9.76346600 8.66812480 1.88550277 0.34590721 0.30624454 +C 9.01224220 9.03122220 8.11214000 -1.34524084 -9.41817380 0.62093002 +C 9.92405000 7.95407720 8.47496120 3.20514916 8.19294043 -0.30906749 +C 10.98785500 12.22492660 8.37568320 3.62420763 -6.18858218 -5.02181115 +C 8.27037520 11.41710580 7.74562880 1.36380250 -5.95170679 -2.17554246 +C 12.27246200 7.38233680 9.27803820 -0.59232182 1.14081468 -4.49686128 +H 11.49223600 11.55263620 11.85162020 4.31772320 2.22898851 -2.46819858 +H 10.62435940 11.46489380 13.34243000 0.24198684 0.16276730 0.19177697 +H 8.17782860 11.41411440 13.10499740 -0.40593374 0.77502625 1.68013400 +H 7.49898180 11.55911040 11.52000020 -1.67011316 1.04834191 -1.42885898 +H 10.79311940 9.33536400 11.19248340 0.41586986 -0.14279636 -0.79953289 +H 11.41642680 9.24764260 12.77214000 3.90083860 -1.89450452 2.75361172 +H 7.45522700 9.19240480 12.44230000 0.10788596 0.19691125 0.33706676 +H 8.38862440 9.34771480 11.01856240 0.15556438 -0.24067576 -1.58069918 +H 12.59202240 10.06179600 8.89090000 0.51696237 0.16728351 0.16760757 +H 8.01728680 8.68370940 7.89522620 -0.83606371 -0.01970112 -0.16478455 +H 9.66003060 7.01174740 8.53286800 -1.31532696 -4.77412641 0.29686163 +H 12.02874860 12.30452720 8.54608480 1.43172573 0.34377062 0.57537946 +H 10.85965520 12.61318660 7.39455940 -0.41347331 0.58756921 -1.23051537 +H 10.47994860 12.71776840 8.99320600 -4.39251769 4.00771303 5.40677783 +H 8.15054180 12.07711600 8.46166160 -0.47748299 3.28844148 3.92886349 +H 8.51727480 11.88187200 6.85127240 0.87629323 1.23632971 -1.88266550 +H 7.35920480 10.90939980 7.50717860 -1.17242617 -0.29911536 0.10563692 +H 13.26189240 7.65735660 8.94606120 0.78264707 0.11469961 -0.08739423 +H 12.26739800 7.31666080 10.27554540 -0.07989057 -0.21372485 4.19924731 +H 12.06178340 6.39957040 8.85042420 -0.16011533 -0.17105367 -0.05034358 +O 9.52676040 9.12224200 12.69916180 -3.95176328 -0.31635116 1.24995063 +O 9.53466840 11.69317860 11.61418900 -0.19598436 0.57616884 -0.81436419 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2,4-trimethylbenzene perturbation=5.0 energy=-202.01815512 stress="-0.001865338341104821 -0.0005065349097372124 0.0001725784076551668 -0.0005065349097372124 -0.001371029755073555 -0.00016354152632009247 0.0001725784076551668 -0.00016354152632009247 -0.0018920849241242407" free_energy=-202.01815512 pbc="T T T" +C 10.52496980 10.95010100 12.90462780 -4.30690328 -2.37023040 -0.39710779 +C 10.47949060 9.42944820 12.65259580 2.47689777 1.53275864 -0.52237441 +C 8.18861660 10.89397980 12.48007720 0.28348249 2.74405137 2.06549346 +C 8.20536140 9.50560820 12.22997340 0.66064670 -2.36868084 1.25078096 +C 9.66729560 10.32409120 7.72271780 -0.81225464 4.11051749 1.65407873 +C 10.49539580 11.06131520 8.68041500 0.41418190 -3.43426081 -1.08817297 +C 10.96423060 8.35022060 7.85827180 3.38769446 -1.15273457 1.71237322 +C 9.91469600 9.02792900 7.34380160 1.97176206 2.01755846 2.42609282 +C 11.58885580 10.27712760 9.17969320 -2.57133068 2.29551790 -1.04446689 +C 11.84043000 9.02361420 8.82507540 -1.11228539 -3.51696712 -2.34393557 +C 8.42768680 11.10217700 7.18606660 5.04007361 -1.18505572 -2.27924021 +C 10.29567420 12.44884780 9.15069200 -4.65708093 -2.67393968 -2.25414671 +C 11.32055240 6.91460220 7.41989100 -0.99671687 2.49933445 1.86046854 +H 11.38356620 11.36339960 12.59513000 3.23413108 1.81829186 -1.52483875 +H 10.38639820 11.11848080 13.93770080 -0.17562629 0.35636208 1.78322786 +H 7.95200340 11.16802880 13.51289600 -0.37961914 -0.46267326 0.78381349 +H 7.50561540 11.45104740 11.92412180 -1.83910773 0.68757662 -1.42903995 +H 10.72940260 9.24856040 11.60140860 0.15649320 -0.05165574 -0.52084221 +H 11.24586080 8.94541060 13.25926500 0.33852281 -0.21123997 0.24338620 +H 7.28353700 9.04117440 12.53071000 -0.59649867 -0.52905832 0.36964738 +H 8.35452340 9.32182160 11.21234020 0.39623804 -0.53356350 -2.22530922 +H 9.32311260 8.59313760 6.68498740 -2.95056989 -2.08189139 -3.19423094 +H 12.19200140 10.74364060 9.85596900 1.91521256 1.35659122 2.07889379 +H 12.67472660 8.45962620 9.23237840 0.18219131 -0.05818682 0.10070818 +H 8.01636860 10.51855140 6.42465820 -1.17904520 -1.09405421 -1.39705619 +H 7.76328900 11.32307200 7.88111640 -3.24032121 1.03830298 3.50861455 +H 8.76597200 12.01465820 6.69555600 0.08017551 0.46013072 -0.01800006 +H 10.28396920 13.06932840 8.32044400 0.27361978 1.74880611 -1.88163293 +H 9.24874320 12.53754460 9.52592680 0.43723434 0.06703773 0.27999372 +H 10.93957440 12.74064320 9.83067440 3.32524118 1.46377465 3.56089018 +H 10.46593700 6.46680860 7.05031600 -2.05278214 -1.18253930 -1.04893902 +H 12.04811260 6.89378380 6.69306200 1.97094764 0.07953131 -1.93692172 +H 11.64373100 6.32682940 8.23502640 0.57915511 -0.74607497 1.28862442 +O 9.29482100 8.88535180 12.97675220 -3.08394313 -1.15922072 0.69578822 +O 9.37979840 11.55139820 12.20265040 2.83018362 0.53588375 -0.55662016 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2,4-trimethylbenzene perturbation=5.0 energy=-201.40663014 stress="-0.0020769643850741177 -0.0007135627465523432 -0.00011595426346143823 -0.0007135627465523432 -0.0011566441339499042 0.00022446420409032598 -0.00011595426346143823 0.00022446420409032598 -0.0019500787924616807" free_energy=-201.40663014 pbc="T T T" +C 10.50652660 11.15465200 12.32271220 3.68543614 -2.57135842 -0.17950622 +C 10.61453620 9.59575540 12.34618640 -3.58328710 2.93524195 -3.10633083 +C 8.20052260 11.05569620 12.06427400 1.58835529 -0.07109730 0.84307155 +C 8.18380460 9.55001360 12.04173820 7.75962228 3.06669449 -2.60557536 +C 10.39035900 10.75928600 8.35694340 5.92096799 2.89549387 1.40618024 +C 9.23906180 10.11720080 8.08057720 -1.23424737 2.83457956 -0.52146551 +C 11.63647980 8.64643060 8.70570740 -0.96121697 1.92167394 -0.35268117 +C 11.67092200 10.09803180 8.68243340 -8.11232505 -4.94029612 -1.91189812 +C 9.26828520 8.80377460 8.10105200 -0.07449648 -5.57283140 0.09030605 +C 10.38101500 8.01528240 8.39698140 2.29261376 0.44314496 0.58522448 +C 10.54391640 12.32574740 8.40084080 -4.54407522 -3.85455906 0.23058932 +C 7.99243940 10.87282560 7.74369500 1.59738727 -1.95665202 0.75768004 +C 12.88802700 7.91968020 9.07406660 -4.25720953 -2.33403879 -0.24072505 +H 11.43303060 11.55545860 11.89183040 0.21892162 0.13261250 -0.16922532 +H 10.47327700 11.45835600 13.30458100 -0.06280514 0.97319474 3.11744662 +H 8.01578000 11.41264640 13.07029700 -0.07366428 0.19939305 0.81169647 +H 7.45426860 11.45555200 11.45454100 -1.29282566 0.87423153 -1.43349466 +H 10.73197480 9.28991660 11.31763760 0.57254366 -0.38738839 -0.92213240 +H 11.33998400 9.23850800 12.93781680 2.84966979 -1.32963514 2.44730337 +H 7.39658600 9.15864500 12.42230540 -5.29751458 -2.81127434 2.85676433 +H 8.35224520 9.24881300 11.00958520 -0.23618406 -0.38594366 -0.63472888 +H 12.48780980 10.57937280 8.87937460 4.76922940 3.09183400 1.13458626 +H 8.39724120 8.19574060 7.88238680 -0.62265924 0.13322439 -0.16926168 +H 10.40066120 6.90646160 8.41261500 -0.48092693 0.53194826 -0.12294541 +H 11.46678460 12.65645180 8.52743200 4.38662002 1.31273747 0.59290947 +H 10.10597800 12.70584540 7.53513780 -0.63560935 1.01607049 -1.92888366 +H 9.89644840 12.65643160 9.19236220 -0.32090261 0.47025132 0.87799746 +H 7.72973000 11.47802140 8.52424680 -0.78502881 1.94676513 2.36891383 +H 8.10051500 11.45985260 6.91787000 0.40089884 1.81260776 -2.63967729 +H 7.20645620 10.21358060 7.59258880 -1.76060549 -1.49994884 -0.45810074 +H 13.69287200 8.42613260 8.82801400 4.21723353 2.62472945 -1.33112801 +H 12.90092420 7.73893660 10.10603520 0.07629824 -0.30886014 2.01096696 +H 12.90736360 6.94465160 8.60578820 0.13612314 -0.57958002 -0.34254672 +O 9.38324060 9.09206220 12.78039900 -2.04257387 -1.08850893 1.22963968 +O 9.48671060 11.63370320 11.63325020 -4.09376324 0.47554373 -2.29096909 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2,4-trimethylbenzene perturbation=5.0 energy=-201.28273205 stress="-0.0013416561271045607 -8.292493366534088e-05 -0.00013039631666556399 -8.292493366534088e-05 -0.001363491397664514 -8.187295850971888e-05 -0.00013039631666556399 -8.187295850971888e-05 -0.00174537885754674" free_energy=-201.28273205 pbc="T T T" +C 10.62405540 11.15698700 12.48399320 -1.43769035 1.24280704 0.69349170 +C 10.64499860 9.72657140 12.42328180 -0.10851894 -2.93767599 0.85201150 +C 8.30523780 11.19343120 12.12092260 1.94022249 -1.68982201 -0.92443209 +C 8.39166600 9.63611280 12.06964620 -2.98293517 2.76842943 -2.81703514 +C 11.40249240 9.94968600 8.62312940 -2.55145152 -0.18200572 -0.32046793 +C 10.49106600 10.90277340 8.01130420 3.26680350 -0.50488638 0.86004471 +C 9.53855800 8.19339820 8.48001600 2.29539882 4.88711688 -1.00011096 +C 10.89775120 8.61075900 8.83477060 -4.28373141 3.32983963 -2.48900617 +C 9.20633820 10.45698440 7.67073640 2.62298236 9.35079896 -1.89876178 +C 8.77575300 9.29931780 7.86432120 -2.62868539 -9.86277873 2.10956929 +C 12.77663260 10.36316740 9.09642620 -1.37054767 -4.72562680 -2.60673324 +C 11.09615180 12.32987440 7.77006160 -7.99781384 -1.90783015 2.73457086 +C 8.97810160 6.87943180 8.71167680 5.44242149 0.59636116 4.94311540 +H 11.49065080 11.58955680 12.11931120 2.28896694 0.82882253 -0.86465224 +H 10.49842380 11.51273200 13.49305820 -0.04112844 0.19080001 1.19370392 +H 8.09018240 11.49701220 13.10786080 -0.31113195 0.62919248 1.72970075 +H 7.58512720 11.57679200 11.44663200 -0.91584182 0.47715048 -0.93997373 +H 10.85732160 9.36867180 11.43070900 0.14958638 -0.20833214 -0.98478082 +H 11.39828380 9.27135500 13.09551640 -0.21082799 0.16440534 0.01498727 +H 7.44725020 9.25811320 12.38430860 -1.18092333 -0.63322216 0.59696262 +H 8.47493960 9.36119260 11.00688320 0.17753737 -0.07191696 -0.51422829 +H 11.48851680 7.94001140 9.25163560 2.99394147 -3.29108498 2.06875115 +H 8.59844280 11.28469700 7.19231380 0.16149623 -0.98512621 0.35055945 +H 7.76302980 9.00599860 7.58367560 -0.25327549 0.13972907 -0.13652287 +H 13.23606880 9.47764360 9.51325940 0.38895914 -0.34064558 0.61600619 +H 13.35480080 10.56777720 8.24687780 1.19620640 0.78846958 -1.47139791 +H 12.77480240 11.11464020 9.73105680 -0.02091764 3.85474339 3.21548087 +H 11.20419540 12.78319540 8.71164560 0.45274020 0.77962004 1.67004545 +H 11.91244160 12.34491780 7.28329640 6.08684220 -0.05693653 -3.76914482 +H 10.30561420 12.91069840 7.29304420 0.01806693 0.32532326 -0.47588297 +H 9.83069140 6.16143780 8.74665020 -0.51982810 -0.06954874 -0.22351440 +H 8.59913740 6.86576280 9.73630020 -0.48332124 -0.19771883 0.30838693 +H 8.30546180 6.62064480 8.08489420 -4.82619435 -1.94551173 -4.45721287 +O 9.35147800 9.14751240 12.80902980 3.93544131 -1.30505327 2.65187891 +O 9.59535220 11.70781620 11.70538020 -1.29284856 0.56211365 -0.71540875 +35 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2,4-trimethylbenzene perturbation=5.0 energy=-200.59881328 stress="-0.001501541152684382 0.00026180537436038464 6.38756356018349e-05 0.00026180537436038464 -0.0012703343898400742 -4.375833418727165e-05 6.38756356018349e-05 -4.375833418727165e-05 -0.0027572926683914326" free_energy=-200.59881328 pbc="T T T" +C 10.51779220 11.07939280 12.92730760 2.48913095 -3.32918719 0.98456035 +C 10.61106360 9.54610520 12.61593000 -1.81020943 1.30950606 3.95102257 +C 8.23883840 11.07795720 12.59064020 1.24786881 -0.98783746 -2.97787026 +C 8.32711820 9.55768280 12.29056740 -3.58727575 3.48517056 -1.57345147 +C 11.06651840 9.07996060 7.68567880 -0.44978989 0.97228942 0.74942201 +C 11.48134620 10.05592340 8.70328500 3.35081657 -3.47027950 -2.47754674 +C 8.78478440 10.05276660 7.77205700 3.38529015 0.56617504 1.50570854 +C 9.74968440 9.07422580 7.21440440 1.95314468 7.95672813 7.97774785 +C 10.63949140 10.95593680 9.18782820 -4.56593343 -0.18847778 -1.87155070 +C 9.24676860 11.04162260 8.77073520 4.16003198 -6.30095494 -3.88927861 +C 12.03142960 8.08648880 7.13240360 -0.48367337 0.14794838 2.47526234 +C 13.01816560 9.97940360 9.13037600 -8.95694063 -1.02307376 5.15646735 +C 7.39090560 10.01222380 7.34857920 0.63226003 0.25044053 -0.84511514 +H 11.44949060 11.49927060 12.64891660 1.37767468 0.84636942 -0.58324574 +H 10.45092100 11.21247480 13.98682000 -0.19189512 -0.01212731 1.51988273 +H 8.00639180 11.22402740 13.58170000 -0.50858078 0.52994185 2.84571660 +H 7.51032860 11.56401320 11.95178320 -0.24837430 0.29888530 -0.29283719 +H 10.80657620 9.39505100 11.63001700 0.56285070 -0.62909460 -3.32101590 +H 11.34912240 9.05919040 13.26575880 -0.11958475 -0.13448714 -0.00009813 +H 7.38925220 9.11008260 12.55657520 -1.05251603 -0.49261269 0.32896708 +H 8.43796320 9.43091720 11.24191200 0.09509986 -0.05264850 -1.86666166 +H 9.46263540 8.46963600 6.57607220 -2.82644798 -5.96038632 -6.29267228 +H 10.93105720 11.61391280 9.88421660 1.22954923 2.60515426 2.70768814 +H 8.63106040 11.70429000 9.14658160 -3.19066817 3.45152476 1.97441564 +H 11.61605880 7.52974000 6.37717320 -1.33541352 -1.53622256 -2.04050516 +H 12.87890540 8.52100280 6.73357840 2.15880731 1.30785919 -0.91513225 +H 12.40235120 7.37198920 7.87646040 -0.03314475 -0.07563343 0.34782954 +H 13.19194180 9.05722180 9.57641800 0.42470106 -2.22983981 0.69668640 +H 13.63112040 10.14804780 8.46786360 6.25725689 1.85859955 -7.20827643 +H 13.09539280 10.64692500 9.92085740 0.52505930 1.77283063 1.61036519 +H 7.32205600 9.91627200 6.27853100 -0.17559711 -0.24987701 -0.84247256 +H 6.87055880 9.21795380 7.80034480 -0.97389874 -1.35853713 0.69132830 +H 6.92950440 10.91973860 7.59886360 -1.08342593 1.51678389 0.49784493 +O 9.27378060 8.99841740 12.95844480 5.46887605 -2.87383094 3.00601478 +O 9.53958060 11.66263980 12.27454100 -3.72504858 2.02890106 -2.02920010 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=5.0 energy=-130.19409273 stress="-0.0008696289172565113 -0.000564824650573256 0.0003514315042987301 -0.000564824650573256 -0.0007530187460840523 4.0433744419296927e-07 0.0003514315042987301 4.0433744419296927e-07 -0.0010925860964853744" free_energy=-130.19409273 pbc="T T T" +C 10.71099100 11.19886000 8.26310940 -1.82429267 -1.06358258 0.49249323 +C 10.74221920 9.74629240 7.80744560 -0.64489868 1.72493247 1.78391875 +C 8.41344840 11.06392940 8.69560560 -1.44062556 -0.98452935 -6.09606817 +C 8.39433700 9.57328520 8.18495760 4.57233275 3.60282709 -1.26796458 +C 11.09718000 8.65425180 13.06539420 -4.62182322 3.63721217 -1.32417591 +C 10.50122660 9.02227760 11.67234700 -2.33094193 -0.09151649 3.57937585 +H 11.41435320 11.75767860 7.76139140 1.84283460 1.55070915 -1.39538411 +H 10.90249820 11.28144500 9.33284120 0.09785764 -0.12520074 0.57787181 +H 8.50670440 11.11143100 9.68903980 0.54801143 0.25105941 4.24112877 +H 7.47091200 11.51935620 8.31147320 0.16985611 -0.01949339 0.57618864 +H 10.65932220 9.68459220 6.77613400 -0.16992830 -0.04857421 -2.68892830 +H 11.63472200 9.30138400 8.12332780 1.88360520 -0.84877991 0.44556620 +H 7.72251660 9.04587260 8.68520860 -2.91660170 -2.77932267 2.42795806 +H 8.22575160 9.52624740 7.10871360 -0.25607834 0.16437582 -0.42287553 +H 11.81868500 8.01080820 12.97371560 4.47703127 -4.04394059 -0.54589970 +H 10.32083540 8.27374120 13.70804300 -0.64106675 -0.56330318 0.23638544 +H 10.07592700 8.15424280 11.26483040 -0.72023575 -1.40773874 -1.00128068 +H 11.22553820 9.38757500 11.04998080 2.17788797 1.26768737 -1.91106838 +H 12.27615260 10.20148960 13.29020720 0.42067114 0.09391482 -0.24668705 +H 9.66059560 10.57908600 12.45894060 1.24491757 2.67685865 2.71570992 +O 9.74098000 9.02990660 8.43466100 -2.16227573 -1.34849912 0.80280600 +O 9.42704260 11.78449140 7.96985880 0.33464762 -0.10474971 0.51545331 +O 11.48362180 9.82773760 13.69111060 0.42308941 1.57289674 1.45905723 +O 9.39117780 9.96217040 11.84575540 -0.46397408 -3.11324301 -2.95358080 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=5.0 energy=-129.46179992 stress="-0.0004614618141355917 -0.00024857867405476004 -0.00041014276545359017 -0.00024857867405476004 -0.0006493205533610542 -5.6794980540013136e-05 -0.00041014276545359017 -5.6794980540013136e-05 -0.0025882216455820105" free_energy=-129.46179992 pbc="T T T" +C 10.67291720 11.24733300 8.22834740 1.10832550 0.09142989 0.10084687 +C 10.64274880 9.79138180 7.84161100 1.55469240 1.04192136 4.63518987 +C 8.34083560 11.30048380 8.63054100 0.46214001 -1.63101322 -6.97670207 +C 8.30125320 9.78459400 8.20158760 2.75998442 2.35179602 4.96180902 +C 9.86039020 9.04576840 12.35898980 1.52462838 0.26935682 -0.08860265 +C 10.66784660 9.54215840 13.56093800 1.21009502 -3.69628012 -1.67038748 +H 11.43805360 11.77600800 7.68772960 0.86934367 0.33786864 -0.48029142 +H 10.85232720 11.43320840 9.29521360 0.31701008 -0.54101964 0.39231928 +H 8.42610320 11.42904640 9.61006080 0.51453155 0.62770601 4.56137911 +H 7.44910180 11.75912180 8.18211100 0.04042563 0.38003400 0.27295520 +H 10.54391060 9.64436160 6.85744440 -0.26150062 -0.53407646 -4.29535955 +H 11.53901160 9.31277300 8.26482180 0.27042312 -0.10422477 -0.42670887 +H 7.55382240 9.30435180 8.75892100 -1.10028509 -1.16228878 1.08558558 +H 8.14686420 9.64041960 7.23775700 -0.80100650 -0.33061545 -4.91762172 +H 8.85562340 9.29873740 12.51161980 -2.09271202 0.69215942 0.17500521 +H 9.90705580 7.97727540 12.32407080 0.20929880 -1.20762445 -0.08218106 +H 10.30446140 9.08490540 14.48391400 0.08028243 -0.26208886 0.12800037 +H 10.57224460 10.54289820 13.63012100 -0.26304871 3.91249844 0.33245025 +H 10.02743220 9.30657480 10.45731260 -5.26445428 -4.66121432 -10.09397119 +H 12.29559660 9.37750120 12.54714120 1.63665574 1.67863577 -6.68049188 +O 9.60710560 9.19878340 8.55141500 -2.51192646 -1.29514948 0.62938855 +O 9.50842280 11.88210260 7.87678940 -3.26926793 0.75158343 0.36361699 +O 10.37759720 9.61209960 11.14633060 5.41299497 4.81084924 10.82177764 +O 12.07059040 9.18052720 13.36866260 -2.40663010 -1.52024348 7.25199395 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=5.0 energy=-129.49573002 stress="-0.001699515075086034 -5.1249437130720615e-05 1.517705331878976e-05 -5.1249437130720615e-05 -0.0008498957120720458 0.00011215129322651019 1.517705331878976e-05 0.00011215129322651019 -0.0017993288583630293" free_energy=-129.49573002 pbc="T T T" +C 10.58726920 11.32730000 8.14638500 2.48668971 -0.46830620 0.34047185 +C 10.65011040 9.91726540 7.78311120 1.83015980 -1.77323705 0.62607569 +C 8.31958040 11.16412900 8.64896500 1.27347117 -2.19181517 -7.75185452 +C 8.31345820 9.68266620 8.09597180 2.85475519 1.44841062 9.12760923 +C 10.63662880 9.29234840 11.63502180 4.61682676 -1.00320067 -1.26068681 +C 11.57075440 8.82327780 12.76330080 -0.74172192 0.90968564 -0.26944873 +H 11.32364880 11.86678740 7.58329500 0.76607073 0.65222333 -0.53629822 +H 10.83862680 11.41807540 9.17745520 0.54326552 0.20511626 1.64538084 +H 8.45451240 11.24626160 9.60241060 1.01548974 0.22111954 6.11825536 +H 7.43122640 11.59141280 8.32683520 -1.92128388 1.33874526 -0.53954623 +H 10.51763520 9.74344640 6.76605920 0.04123106 0.16201549 -2.75836547 +H 11.59006480 9.38026620 8.06112400 0.02473002 0.68001644 -0.05803794 +H 7.62354740 9.13348900 8.75941980 0.12876549 -0.34675670 -0.31500952 +H 8.10267520 9.59422080 7.16880840 -1.45422861 -0.43602776 -6.80367670 +H 10.80956680 8.61929780 10.76399260 -0.33259657 -0.02950142 0.04615127 +H 11.03468600 10.23971400 11.30808940 0.05157097 0.92915134 -0.23006147 +H 12.60477040 8.77969760 12.48600480 0.88455894 0.09422121 -0.60803518 +H 11.29884700 7.83941620 13.05771900 -0.49504143 -1.58948457 0.46628508 +H 8.98302760 8.62126500 12.02397520 -2.36382617 -4.18583565 0.19189686 +H 10.62288500 9.91144560 13.96277660 -4.82591376 1.27101851 0.71102206 +O 9.68606280 9.15833180 8.40089820 -3.23180628 -1.14550748 1.06564624 +O 9.39564220 11.85503420 7.89604240 -4.35721117 1.63751947 -0.15754174 +O 9.37076880 9.43149540 12.00735140 -1.51015969 4.32720658 0.90534108 +O 11.48876260 9.69827920 13.86522920 4.71620435 -0.70677703 0.04442695 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=5.0 energy=-130.47385417 stress="-0.0006638178564039623 0.00010934804423280223 0.00017752992791642163 0.00010934804423280223 -0.0008157800351295703 0.00032256235254634415 0.00017752992791642163 0.00032256235254634415 -0.0017371730393932858" free_energy=-130.47385417 pbc="T T T" +C 10.66236440 11.42573660 7.89521560 -3.34976220 -2.06369713 0.46397354 +C 10.69037060 9.90172460 7.90248040 -1.05556601 1.62300340 -1.14273453 +C 8.32088960 11.24184520 8.36913520 1.43783470 1.62678056 2.05598746 +C 8.34099480 9.78420780 8.37103120 3.59927885 0.99553490 -0.19170757 +C 10.23725540 8.56729840 12.16035860 0.00070731 -0.31153998 1.07082949 +C 10.42345400 8.91873280 13.65118100 4.48240496 -2.00651591 -2.60832900 +H 11.34749760 11.84190100 7.24822220 1.41066149 1.14150096 -1.79648202 +H 10.81857340 11.73611980 8.87903340 0.62196195 0.89377491 2.10429864 +H 8.46118180 11.67519600 9.39820300 -0.11743117 -0.51750960 -0.05073296 +H 7.43001400 11.65000320 8.02961500 -2.27715796 0.63534315 -0.81192712 +H 10.56075060 9.53241680 6.91174180 -0.06263593 -0.36032608 -1.54032359 +H 11.57956420 9.53399820 8.26432200 2.55305755 -0.85402653 0.97274205 +H 7.67888340 9.38371620 9.03110840 -1.81658867 -1.42947853 2.25161322 +H 8.16171860 9.44989240 7.41639320 -0.70424024 -1.15003729 -2.73467851 +H 9.33612160 7.96776020 12.08708540 -0.79987563 -0.36199794 -0.18288104 +H 11.05517540 7.92605040 11.81628260 0.44377375 -0.08712689 -0.02559319 +H 10.57632920 7.99893800 14.22025740 -0.08101271 -0.18219321 0.15571891 +H 9.63490080 9.42367240 13.99070040 -3.46384476 2.39099509 1.58919302 +H 10.02242060 9.58275480 10.54702180 -0.67987775 -0.98276398 -4.78686689 +H 11.63357300 10.30603880 13.16459240 -0.16876542 4.22051594 -4.05176931 +O 9.70963360 9.34430340 8.69960100 -1.93092650 -0.74104439 1.77193971 +O 9.29165420 11.84287000 7.55632680 1.68177980 0.20146565 -1.36153435 +O 10.15220160 9.75668660 11.42266640 0.68187451 1.61677503 4.56593600 +O 11.66584320 9.67072120 13.78389140 -0.40564993 -4.29743214 4.28332802 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=5.0 energy=-129.18792075 stress="-0.0017465771274347633 0.0001431041540760448 0.0007752858853849531 0.0001431041540760448 -0.0004099402534484917 0.0008607163605417154 0.0007752858853849531 0.0008607163605417154 -0.002199991127220423" free_energy=-129.18792075 pbc="T T T" +C 10.75786280 11.30165000 8.40873180 -5.87696111 -4.29873260 3.09597290 +C 10.87518020 9.76008540 8.34108760 -2.28895969 1.43842527 -1.07964045 +C 8.36641200 11.10757640 8.70999340 2.01896802 -2.93498611 1.73383994 +C 8.47245200 9.55525560 8.64745800 3.22025657 2.64611598 -2.66125946 +C 10.70788020 10.27414640 12.51250400 1.37350343 -4.43639608 0.54270236 +C 10.14682160 8.84464340 12.79061660 -4.98859581 5.54428791 -4.26759594 +H 11.41222720 11.74604120 7.85953900 3.92884210 3.08238451 -3.88424020 +H 10.85605840 11.56952480 9.42875620 0.35285261 0.53724467 1.52764813 +H 8.47732460 11.38283720 9.74393860 -0.29578409 0.29360196 1.31622551 +H 7.47297880 11.44408800 8.33423040 -2.49471303 0.91692988 -1.06838438 +H 10.81453340 9.46102060 7.29055640 0.15594644 -0.17336117 -0.46260099 +H 11.76302480 9.43497860 8.77268760 1.83316321 -0.75889961 0.94195858 +H 7.80764120 9.11311360 9.24627880 -2.62425070 -2.01570764 2.62294730 +H 8.32667960 9.26288380 7.60548900 -0.19003040 -0.24092954 -0.45319765 +H 11.10268640 10.61417880 13.39827980 0.98251957 1.24933726 2.73287808 +H 10.02127520 10.92194320 12.16793480 -2.93328620 2.21580930 -1.23920848 +H 9.44792360 8.97125420 13.57957920 -1.02317643 -0.24612689 1.01575568 +H 10.84224180 8.22540320 13.03081160 4.78859525 -4.28959883 1.48859425 +H 12.40764340 9.70761880 11.81758980 3.32791422 -2.48166607 1.42685983 +H 9.74374560 8.64404000 10.87370960 5.18298817 3.01617653 -9.53240345 +O 9.80246880 9.11790500 9.03923100 -0.36841126 0.12329069 0.39893964 +O 9.38324960 11.68079020 8.01239060 2.64370742 1.42524529 -2.22336610 +O 11.71005700 10.21753260 11.55909680 -1.99729138 2.71935922 -3.08517273 +O 9.38544520 8.42905620 11.60185420 -4.72779690 -3.33180392 11.11274763 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=5.0 energy=-129.81974824 stress="-0.0023141339299712744 -0.00019593407238913073 -6.541026665816144e-05 -0.00019593407238913073 -0.0011661748934190916 5.859033191554607e-05 -6.541026665816144e-05 5.859033191554607e-05 -0.0006806692070287886" free_energy=-129.81974824 pbc="T T T" +C 10.55097560 11.32912680 8.10297740 1.58616489 -3.15893848 1.89178170 +C 10.60176380 9.78300420 7.87648520 2.58905339 3.28029548 -2.85279995 +C 8.26393960 11.19756500 8.52528860 6.08934958 -3.13257978 1.23080927 +C 8.40835980 9.65471460 8.30007180 -1.86279399 1.77293335 -0.97439696 +C 11.10702100 9.38454420 11.75354380 1.84450488 2.10203723 -2.14455490 +C 9.93569520 8.77276840 12.29868420 0.77828620 -0.74074139 2.13734699 +H 11.27680780 11.78478480 7.52894120 1.79767817 1.21572319 -1.62743131 +H 10.84475440 11.49725080 9.15078920 0.00377104 0.12491986 0.62037841 +H 8.43810700 11.35492720 9.58623560 0.01122281 0.34085531 0.76762812 +H 7.40291040 11.58694300 8.25823020 -4.36135606 1.93623111 -1.73559065 +H 10.50567560 9.60826960 6.78723980 -0.08738993 -0.01894645 -0.38104269 +H 11.54498160 9.39015300 8.16107240 1.41916718 -0.38404489 0.41967169 +H 7.63156560 9.17306900 8.87133320 -0.08859164 -0.68065732 0.77187858 +H 8.11190140 9.49465700 7.25157720 0.24461839 -0.24100478 -0.45120747 +H 10.99672640 9.72686220 10.70181900 -0.46013398 -0.27843290 0.07673185 +H 11.96214460 8.76428660 11.72689440 1.00710401 -1.41451782 0.06955900 +H 9.66533620 7.94766200 11.70608940 -0.45828965 -1.65208357 -0.66906345 +H 9.15203160 9.45098620 12.25537980 -2.15751466 1.63566892 0.08274356 +H 11.00494020 11.20066560 12.44462520 -1.75567461 2.11151160 -0.19600876 +H 10.63162660 8.98442820 14.06303880 4.66118829 6.67739642 4.13073750 +O 9.67998120 9.16707980 8.55705660 -3.30032892 -2.77545195 3.20613271 +O 9.36332140 11.83654440 7.80860700 -4.06654737 1.73091016 -0.91009769 +O 11.59904440 10.49222300 12.50225940 1.71734864 -1.33935653 0.95978750 +O 10.19641760 8.37151100 13.65615800 -5.15083664 -7.11172675 -4.42299307 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=5.0 energy=-129.64128663 stress="-0.0011320056143962428 0.0003024377797736493 -0.0006575912395188535 0.0003024377797736493 -0.0003262017952421741 0.00043468464772145553 -0.0006575912395188535 0.00043468464772145553 -0.0026314153291631904" free_energy=-129.64128663 pbc="T T T" +C 10.79413420 11.45713040 8.16178040 -0.35090166 -0.85305805 -4.60839773 +C 10.97280220 10.02840200 7.92241460 1.29106250 -0.53235262 0.80825930 +C 8.48417480 11.08884880 8.66619360 5.49260652 -1.82939111 0.71012070 +C 8.77293540 9.56234480 8.50401360 -0.38884884 1.78332032 1.33868194 +C 9.84597120 8.51046400 12.14936560 2.01875152 2.81012873 -0.97023633 +C 9.70524560 9.98627440 12.66742780 3.78406740 -1.53694443 -2.87703373 +H 11.39145880 12.00849260 7.43817500 0.51179617 0.37214527 -0.06099496 +H 11.01601400 11.70449120 9.08658800 1.40199157 1.40079819 5.07648339 +H 8.69600340 11.33804340 9.70936580 -0.14770580 0.27720586 0.47468992 +H 7.54809460 11.36231600 8.40695580 -3.16516059 1.06667438 -1.24622516 +H 10.82125800 9.70508300 6.95346500 -0.36663140 -0.05809286 -3.01078251 +H 11.93399460 9.66465520 8.17762340 1.69361731 -0.12306069 0.38033812 +H 8.11930840 9.02705540 9.18727260 0.19070167 -0.51935598 0.52891624 +H 8.48113480 9.30593080 7.54160480 -0.57982831 -0.75351170 -2.42810946 +H 8.96587320 8.19285500 11.70249380 -2.09355028 -0.72524923 -1.12635567 +H 10.05079040 7.92124060 12.97019080 0.69155928 -1.68830603 1.90527698 +H 8.96504420 10.07899720 13.35512080 -2.27277459 0.36421835 2.43361549 +H 9.50146140 10.57405740 11.78413640 -0.48000644 0.69798041 -0.55745489 +H 10.74118080 8.63721660 10.45592960 -3.38714317 3.55042249 -10.54136661 +H 11.63657720 10.08167020 12.69316520 2.93256368 -1.70126719 -2.54043134 +O 10.14667920 9.24485800 8.69001360 -2.05239302 -1.22988559 2.30246882 +O 9.49799560 11.78390600 7.84833880 -3.57287644 1.04879105 -0.32145036 +O 10.97657280 8.38127680 11.21707660 2.54464340 -3.42202642 11.52899635 +O 10.97251420 10.42630100 13.20601260 -3.69554049 1.60081686 2.80099148 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=5.0 energy=-130.04238847 stress="-0.000380555309623452 -0.0005427928161664011 0.0003468635996713703 -0.0005427928161664011 -0.0016167171498898956 0.00026928371965918033 0.0003468635996713703 0.00026928371965918033 -0.000866933390468807" free_energy=-130.04238847 pbc="T T T" +C 10.66434660 11.09757380 8.22920960 -1.61938816 0.42224992 1.31092392 +C 10.74911620 9.61997800 8.03966260 -4.93378398 2.05431985 -0.71657678 +C 8.33753640 10.99937880 8.49644620 -1.07232426 3.96653859 1.33401557 +C 8.32849340 9.58129420 8.29495680 4.11620591 0.45246146 -1.92183440 +C 9.79028960 9.50442760 12.25641280 0.24066575 0.11615903 -0.48204890 +C 10.71150780 8.79219320 13.22108160 3.04063966 7.23653513 -1.77298449 +H 11.38576440 11.60611300 7.69495560 1.75375925 1.23180850 -1.57056284 +H 10.81317360 11.36549940 9.27383200 0.02331509 -0.05519299 0.67560752 +H 8.42545240 11.30864140 9.58013820 -0.15056740 -0.61678408 -0.28759011 +H 7.42389220 11.53958760 8.13136440 0.14363647 -0.66405449 0.12842251 +H 10.61502240 9.44970240 7.00378460 0.21495707 -0.55709467 -1.77798274 +H 11.58136060 9.20073140 8.39840340 3.40248839 -1.75602157 1.60620467 +H 7.62686340 9.13593000 8.83142560 -3.24084458 -2.30091775 2.66318168 +H 8.17023460 9.38169060 7.26120000 -0.23458364 -0.43887805 -1.49423450 +H 8.81061860 9.56353040 12.65994640 -1.47359455 0.02509245 0.68953060 +H 9.71157300 8.97921060 11.31888300 0.07395948 -0.54135983 -0.64902299 +H 10.42304120 7.88486240 13.42907360 -1.36349909 -5.28697532 1.06377421 +H 10.75676760 9.43671300 14.13700700 -0.09112301 -0.53111669 0.03052189 +H 10.15441560 11.38159180 12.57676720 -0.24237504 2.41019656 3.05243271 +H 12.21414500 9.58016240 12.22495560 0.72243928 5.82935270 -2.85839812 +O 9.60445520 9.02496460 8.68968640 0.03006129 -0.89785810 0.74201108 +O 9.37573660 11.68593400 7.82887180 1.55755391 -0.87603728 -0.63258203 +O 10.20861720 10.82405620 11.85857660 0.62653452 -2.41605244 -2.70942030 +O 12.05466020 8.81442580 12.62658580 -1.52413241 -6.80637093 3.57661184 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=5.0 energy=-129.359619 stress="-0.001531254437338498 0.00036435472994763603 -0.00013890288817775765 0.00036435472994763603 -0.0007221349350499773 -0.00045315167539860786 -0.00013890288817775765 -0.00045315167539860786 -0.00306457533848443" free_energy=-129.359619 pbc="T T T" +C 10.60845860 11.28063920 8.22690020 -0.78771136 -2.28134035 -3.37322091 +C 10.62706720 9.82156180 8.01280820 -0.18320515 -1.59494266 2.60800910 +C 8.28667400 11.23055560 8.56681420 0.72859529 -3.21141240 -8.91219040 +C 8.25058160 9.67844260 8.32550600 3.26557233 4.23940891 -3.26609690 +C 11.31228080 9.68736080 11.79876160 -3.67858523 0.34620562 2.57340494 +C 11.37140160 8.62739640 12.83030400 -0.49257731 -0.13040858 -0.74863790 +H 11.32211460 11.71064280 7.62288960 2.26015987 1.20554902 -1.40996997 +H 10.75711460 11.50160540 9.16844280 1.03409249 1.26519594 5.44087906 +H 8.35503400 11.44469940 9.47803400 0.78727534 1.91196972 7.94984589 +H 7.42297780 11.60755080 8.10658460 -1.42173801 1.09027818 -0.60139880 +H 10.54800600 9.52273620 7.02616200 -0.26352736 -0.31939811 -2.66548610 +H 11.54625400 9.32367580 8.39354200 -0.38595599 0.14732083 0.24646812 +H 7.56052740 9.24760160 8.86611720 -3.96157652 -2.48562786 3.02775916 +H 8.12908640 9.44403860 7.25301360 -0.49018741 0.29269060 -0.18427844 +H 11.88013240 9.45688640 11.02416900 2.77976691 -1.10557917 -3.98670899 +H 11.63732880 10.58718460 12.23074480 0.60911194 1.70366349 0.67530693 +H 12.33117100 8.48007500 13.18697960 2.65975781 -0.19623095 0.57513331 +H 11.06609420 7.68789700 12.44914480 -0.47326143 -1.53082560 -1.12764094 +H 9.79275540 9.50000820 10.61059620 -0.82589721 -2.22176391 -4.45965525 +H 9.77191380 9.16290320 13.69042620 -1.86841354 0.56398005 -0.58695893 +O 9.47192940 9.18485340 8.70659000 3.02047558 -1.15136727 0.99235199 +O 9.42574240 11.78262940 7.77414980 -3.58585824 0.89595733 0.12916646 +O 9.92858940 9.89613880 11.40775400 1.02988608 2.20637457 4.40496481 +O 10.63390760 8.89370040 13.94452240 0.24380111 0.36030260 2.69895379 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,2-ethanediol perturbation=5.0 energy=-128.90358458 stress="-0.0016232054045960526 -0.00016455322501732515 -0.0006986445535830404 -0.00016455322501732515 -0.00029926415962841144 0.00032220751651102864 -0.0006986445535830404 0.00032220751651102864 -0.002639581807084624" free_energy=-128.90358458 pbc="T T T" +C 10.57731280 11.33590620 8.04147960 4.67387946 -2.00733055 0.45360275 +C 10.86673080 9.82342440 8.45025240 -8.44572492 2.47028910 -4.66382584 +C 8.36049460 11.19972400 8.54317980 1.08963699 -0.55858934 -0.97752867 +C 8.43539960 9.75201660 8.90899080 4.66095537 2.50587947 -1.89326125 +C 10.82566140 10.05961440 12.86722980 -1.41269342 -2.69261392 -4.70152760 +C 11.23470420 8.60052400 12.43282200 0.31526459 1.40372174 1.80101388 +H 11.35882020 11.60099380 7.31019280 -0.22133858 0.13418546 -0.35303616 +H 10.84284880 11.87908420 8.91314960 0.14874984 1.12740176 1.52431252 +H 8.46010400 11.80225900 9.38322720 0.41521735 1.36230026 2.14062556 +H 7.44905580 11.44514900 8.11450580 -2.12757735 0.39748721 -1.11269873 +H 10.68082400 9.23707660 7.52726940 0.49667869 -0.22086934 -0.00504776 +H 11.70497060 9.64312140 8.86617040 6.12686246 -1.12351860 3.11916306 +H 7.80126860 9.49471260 9.62808480 -2.64644603 -1.17187289 3.46006896 +H 8.28454180 9.19786100 8.05980960 -0.64233749 -1.83348272 -2.46226044 +H 11.46261240 10.49388180 13.51382160 2.56906284 1.49799298 2.29718068 +H 9.87624240 9.95298780 13.27468400 -2.20088233 -0.04607131 1.34343230 +H 11.45463020 8.08875820 13.38800680 -0.38812324 -0.48994084 -0.22656391 +H 12.19071600 8.70722900 11.96421380 1.06643992 -0.06991877 -0.88659901 +H 10.23876900 10.47439420 11.03112420 -1.82018390 -1.79300661 -2.37803769 +H 10.20538340 8.23832480 10.93824140 -2.12085673 7.25571355 -15.44359154 +O 9.80542600 9.47455360 9.34791020 -0.41012257 -0.76316419 1.69046771 +O 9.36504700 11.60976580 7.58135480 -3.12586560 -0.28202224 -0.92555103 +O 10.71265160 10.89132880 11.69858960 2.18815972 2.22741331 2.62720037 +O 10.30743980 7.90256400 11.65580760 1.81124493 -7.32998353 15.57246184 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=5.0 energy=-154.88356644 stress="-0.0022222338060470595 -0.0014065365333284982 0.0013145566179516182 -0.0014065365333284982 -0.00026067553013690815 0.00012581066118625016 0.0013145566179516182 0.00012581066118625016 -0.0007784421666178392" free_energy=-154.88356644 pbc="T T T" +C 10.50674560 10.95463360 12.43654060 -5.69740723 -3.15142791 2.15726135 +C 10.50106740 9.39634480 12.32932140 2.99051861 3.02552453 -0.05090902 +C 8.19268200 10.87594360 12.05925600 -4.63958321 -2.99876067 0.69654471 +C 8.17723180 9.32107580 11.93483400 4.79193265 2.71178156 -1.40549385 +C 10.25033460 8.86098320 6.91632400 1.98217495 2.46828644 1.04242561 +C 10.92791100 8.55207740 8.25527460 -0.60273992 0.53035011 -1.78495101 +C 10.40819320 11.19364140 7.35785960 -0.11201297 -1.27722558 2.72602691 +C 11.04528420 10.86780680 8.73472820 2.78524483 -0.10486429 -3.50365923 +H 11.32798620 11.37834520 12.09858120 3.89483806 2.29694406 -2.01784228 +H 10.32197500 11.19308000 13.50080220 0.18492995 0.21822141 0.06449053 +H 7.91631780 11.09555980 13.07747560 -0.32026645 0.28716719 1.30191675 +H 7.36670940 11.26469240 11.43407420 0.03289101 0.10374412 -0.09933311 +H 10.76470500 9.15789660 11.34284780 0.73741654 -0.47401486 -2.24467378 +H 11.28266460 8.99836580 12.96899480 0.47760874 -0.20160932 0.42880802 +H 7.34034560 8.88379620 12.27250040 -3.03578948 -1.78290289 1.66224477 +H 8.34091060 9.08342060 10.87678420 -0.05199124 -0.22923249 -0.38958794 +H 9.56704960 8.13630920 6.67414160 -2.13864006 -1.79767551 -0.71754298 +H 11.01696240 8.91660040 6.13350740 0.25704566 0.01078674 -0.27966577 +H 11.13397680 11.29172340 6.63211460 2.23281541 0.57917562 -1.82919904 +H 9.81384460 12.06921560 7.41983700 -0.78930824 1.20318165 0.07050752 +H 10.18462300 8.42706040 8.98378080 -1.67573748 -0.49716886 1.48262476 +H 11.51889400 7.67156840 8.20020280 0.72903144 -1.19351686 -0.15164942 +H 11.80970460 11.62958700 8.94903420 0.07546686 -0.15091588 0.22343429 +H 10.33856300 10.83974240 9.46274480 -2.38686374 -0.20587170 2.50265476 +O 9.36287220 8.84639860 12.66571240 -5.00042429 -2.16388232 1.64666597 +O 9.30623320 11.43012620 11.70824520 5.65330000 2.33043269 -1.73481736 +O 11.75965400 9.57993940 8.63159300 1.08027027 2.28828393 0.73973471 +O 9.57309680 10.14802360 6.99077680 -1.45472065 -1.82481093 -0.53601586 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=5.0 energy=-152.51503934 stress="-0.0030375070743261716 0.0001475130000848406 -0.0004262194324487299 0.0001475130000848406 -0.0015490391806870637 0.0007984510717434132 -0.0004262194324487299 0.0007984510717434132 -0.001169821950756055" free_energy=-152.51503934 pbc="T T T" +C 10.56611120 10.92179260 12.78014260 -8.02155238 -4.61146735 3.27402005 +C 10.50144540 9.40425240 12.44693400 -2.29256030 3.78718799 -1.87869447 +C 8.17504880 11.04164700 12.43464340 2.95413364 -2.05411342 -4.93614665 +C 8.19687180 9.54057880 11.99545520 1.01792950 1.90492749 1.34312827 +C 11.82627220 10.50834380 7.22167360 -5.28622677 -1.38315251 1.49307518 +C 11.23875040 10.63654900 8.66838720 -1.42140866 -9.12231095 -5.32457177 +C 10.20103420 9.01528660 6.58061160 -7.90721050 -1.32852134 2.65590841 +C 9.57490620 8.97494860 8.05216420 -3.59112431 9.03949964 -6.83541985 +H 11.38423880 11.32064740 12.54867700 6.97442533 3.50899717 -2.06163555 +H 10.34365140 11.00146220 13.88136800 0.57634465 0.03967268 -0.21060481 +H 7.95082140 11.13746540 13.39692120 -0.93062296 0.48942034 4.57351994 +H 7.49806420 11.56097160 11.79829100 -0.72823514 0.80046894 -0.56880757 +H 10.70965920 9.31966320 11.41140340 0.60250552 -0.21060443 -1.71990478 +H 11.15747340 8.89530180 12.97805240 3.29798760 -2.62024634 2.70364973 +H 7.26858460 9.10680700 12.23561720 -1.34189749 -1.03450966 0.65768444 +H 8.33154180 9.45884620 10.94626220 0.32994218 0.12194823 -1.55399725 +H 12.80404420 10.60039140 7.23308300 5.13564712 0.00536174 -0.17708720 +H 11.39080840 11.27517220 6.65400320 -0.77341040 1.49981115 -1.27844746 +H 9.64520980 9.71543720 6.00719200 -1.19106900 1.40809501 -0.80813301 +H 9.97097280 8.08093060 6.16038960 -0.12135312 -1.95386689 -0.96597470 +H 11.70219080 9.83135720 9.21531180 0.73872924 -0.39043033 0.90931447 +H 11.35720960 11.47277160 9.05617960 0.99491523 7.96677465 3.65502311 +H 8.48268360 8.94063820 7.98765020 -0.11293745 -0.20280852 0.09760249 +H 9.93734080 8.30201160 8.55440260 4.13177781 -7.44232957 5.74661107 +O 9.24697420 8.86418320 12.67907540 -1.44889983 -0.93599521 0.85593612 +O 9.50544740 11.58554140 12.12600600 -0.95209356 0.84507526 -0.49712078 +O 9.83828340 10.30881020 8.61840100 -0.45033364 -0.08605317 0.32564085 +O 11.42149180 9.23665740 6.61039720 9.81659769 1.95916943 0.52543174 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=5.0 energy=-154.64731314 stress="-0.0008268979604373965 -0.0001268550965988481 0.0007291662509821588 -0.0001268550965988481 -0.0007078897889757549 -1.2732210503617407e-05 0.0007291662509821588 -1.2732210503617407e-05 -0.0022561636919873848" free_energy=-154.64731314 pbc="T T T" +C 10.61541100 10.92779360 12.55796820 -1.57889919 -0.23284407 -0.88649085 +C 10.57023340 9.41560940 12.64532480 -1.50186647 3.72452181 2.87638634 +C 8.32899320 10.98145380 12.03351240 0.64140859 -0.74152997 1.79468100 +C 8.26856440 9.47713660 12.14384200 0.96379307 2.08075183 3.80047205 +C 9.99799380 8.66365400 8.36901680 2.67330700 2.51332218 -5.56142240 +C 11.52729360 9.02415100 8.43198480 -4.84383065 4.29526943 -1.48202131 +C 9.62864900 10.44775620 6.87172420 2.54760968 1.86871229 -1.24308674 +C 11.12528720 10.88769440 6.97389980 -1.11781390 -3.53220441 -2.48145059 +H 11.53561400 11.25062780 12.19024800 1.81489987 0.78635264 -1.03664161 +H 10.46758720 11.42254420 13.50492380 -0.24261003 0.03739650 0.97864828 +H 8.06481100 11.49338300 12.97582460 -0.24419026 -0.27485439 0.36083373 +H 7.70516480 11.33039860 11.30213920 -2.15513844 0.91386971 -2.14907937 +H 10.79982480 8.98546080 11.78377100 1.26054558 -2.10847890 -4.30799497 +H 11.19210520 9.13071300 13.42079840 1.94753827 -0.90704253 1.61031235 +H 7.33216100 9.20209280 12.56167120 -1.04676706 -0.62800783 0.58978343 +H 8.41543000 9.03371960 11.24988200 0.61780406 -1.69751183 -3.38416564 +H 9.67636100 8.29335580 9.21904360 -1.99817875 -1.63711137 4.46619114 +H 9.89449320 7.93280760 7.54817860 -0.20419340 -0.20527538 -0.00291936 +H 9.47472040 9.82636360 6.02160920 0.08550481 -0.92775450 -1.42707063 +H 9.04031680 11.32682060 6.73240720 -0.79897801 1.07349130 -0.16183294 +H 11.60102720 9.73969020 9.21788800 0.39202173 0.76751351 1.35106975 +H 12.09826040 8.24444000 8.58071400 3.17573514 -4.31486644 0.66645360 +H 11.45053500 11.22800340 5.98950380 0.24153506 0.25685431 -0.12462174 +H 11.25750120 11.59832900 7.69879040 0.46541834 2.04961128 2.26034918 +O 9.31744220 9.07004860 13.09842720 -2.88921490 -1.19393939 -0.05907660 +O 9.58183660 11.40857300 11.64106680 2.44956790 0.25286949 -0.24178729 +O 11.91260160 9.68512840 7.22752060 0.31731120 0.28787097 -0.35767637 +O 9.22118980 9.85645380 7.98739160 -0.97231926 -2.50698622 4.15215757 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=5.0 energy=-154.12847599 stress="-0.0012051278834888364 -0.0003795007754490884 0.00011847336151068122 -0.0003795007754490884 -0.0006245751791711578 -0.001010370891064247 0.00011847336151068122 -0.001010370891064247 -0.0027872459827620027" free_energy=-154.12847599 pbc="T T T" +C 10.52088160 10.95387120 12.45119180 -6.77265874 -2.58088341 1.91392337 +C 10.47346280 9.44899720 12.60837000 -0.61252792 0.61059939 2.14755216 +C 8.06526300 10.89064420 12.06555040 4.43626162 -2.65789835 5.03171608 +C 8.15619740 9.38512580 12.25358260 -1.66480303 0.38090160 1.74429074 +C 9.52639180 10.11088140 8.41519180 2.54384563 -1.50499788 -3.62960462 +C 10.47964500 8.92138140 8.68325960 -1.18968080 3.28069143 -0.92767563 +C 10.86643180 10.75378340 6.55368500 4.26162792 -0.62039680 4.90248904 +C 11.88479940 9.64149120 6.90763720 -4.73805174 -0.46775752 -0.04622010 +H 11.34347200 11.28840180 12.03287500 4.01956554 1.86686372 -2.54181604 +H 10.34919140 11.37570300 13.42211380 0.16317926 0.65832583 1.05284131 +H 7.92438520 11.29197160 13.07030080 -0.72826788 0.44368338 0.55160007 +H 7.37531880 11.18228880 11.43353120 -3.59881948 1.57782484 -3.47274090 +H 10.67499840 8.99377220 11.71415040 0.57474428 -1.33623899 -2.88133809 +H 11.22306140 9.09970040 13.30835200 0.31718079 -0.11912997 0.54747228 +H 7.23998740 8.97667040 12.70387400 -0.19461362 0.09999036 0.08498637 +H 8.26258040 8.91741060 11.34676900 0.27577674 -1.26254772 -2.98842059 +H 9.13324620 10.46914100 9.26173420 -1.48089908 1.77712476 3.39721117 +H 8.75879360 9.76580060 7.73630600 -0.75374441 -0.25230202 -0.44518708 +H 10.21225440 10.45560020 5.90703620 -4.12704457 -2.08215140 -4.33845966 +H 11.39485820 11.57823620 6.23773580 1.32644994 2.21128442 -1.24896884 +H 11.19178360 9.23528880 9.35969620 1.79661765 0.91702789 2.40617587 +H 9.98400500 8.10310880 9.04028420 -1.64724435 -2.45136691 1.16437595 +H 12.29967960 9.27383840 6.03915040 1.02707563 -1.34798746 -2.09656230 +H 12.61521420 9.96339080 7.53539820 2.36849985 1.28596891 2.24443859 +O 9.19571420 8.93563640 13.08626200 1.21400893 0.98923723 0.59569584 +O 9.31851160 11.33240640 11.65653280 2.55547374 1.31222044 -1.75751543 +O 11.12310520 8.55684340 7.55590560 1.96388599 -0.98239122 -3.45567163 +O 10.25986900 11.17978360 7.73070900 -1.33583791 0.25430545 2.04541207 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=5.0 energy=-154.44030892 stress="-0.0019415666909724015 -0.00034778320490145057 0.00048713379028729866 -0.00034778320490145057 -0.0008727524742570504 -0.000644916344793539 0.00048713379028729866 -0.000644916344793539 -0.0024622438492643874" free_energy=-154.44030892 pbc="T T T" +C 10.50272060 10.69342500 12.29686640 -0.62172325 3.12591145 -0.17036106 +C 10.50293420 9.25381000 12.45131720 -3.85561338 1.60398532 -3.59866018 +C 8.18408760 10.84745000 11.86013820 2.12194832 -3.17973756 1.28850570 +C 8.15709420 9.30815360 11.96416180 0.82799546 2.96494580 4.71473228 +C 9.55994440 10.08889860 7.05640240 -1.17354666 -3.62976504 -0.88415754 +C 9.87370540 8.78495400 7.82801500 0.38280527 1.32526151 -2.30905776 +C 11.39521040 11.11002140 7.91420180 -0.19802270 -2.25509283 0.55927076 +C 11.77400680 9.83982380 8.71072420 -1.59526171 0.19618239 -5.38238704 +H 11.40255140 11.08601240 11.87531280 0.99547927 0.21811961 -0.68473533 +H 10.41392040 11.23294280 13.24552860 -0.19251355 -0.11652706 0.61642220 +H 8.00525840 11.26537740 12.79751880 -0.73141090 0.84354015 2.25281489 +H 7.51836080 11.18148120 11.19121320 -2.83012408 1.34998660 -2.76425548 +H 10.66623480 8.83138980 11.49509920 0.76985476 -0.93976633 -1.59526747 +H 11.14612720 8.92955540 13.10572700 3.85650521 -1.87496355 3.82474433 +H 7.23531060 8.99874820 12.39534660 -0.91308332 -0.57802867 0.68853632 +H 8.27003840 8.90483540 11.07778440 0.72580237 -2.26149163 -4.94082175 +H 8.49896620 10.16636680 6.93998040 -1.19671094 0.18599572 -0.09221676 +H 9.97077040 9.99577960 6.06235240 0.52699051 -0.20108011 -1.06887025 +H 11.94511520 11.12252140 7.00387680 0.60329264 -0.11358306 -1.46660405 +H 11.69713320 11.93461040 8.46092120 0.33755584 2.16229380 1.33345303 +H 9.39713720 8.79743960 8.74302000 -1.48198745 0.03210774 2.53396605 +H 9.58663360 7.92394300 7.26837380 -0.54194647 -0.91129452 -0.64180562 +H 12.78876840 9.73829280 8.76988600 3.01001171 -0.45539404 0.03967918 +H 11.37664020 9.88608700 9.61306740 -2.10059485 0.16710405 4.57002005 +O 9.23750140 8.86512240 12.85305460 -2.68671394 -0.98457814 0.88573425 +O 9.43365240 11.24707260 11.43478260 2.56109052 -0.22151137 -0.47283917 +O 11.24061380 8.68150740 7.99239560 2.37783939 -0.02791621 0.75241027 +O 10.00544740 11.16276320 7.67869520 1.02208193 3.57529598 2.01175014 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=5.0 energy=-154.57832932 stress="-0.0008699240345325105 0.00026846814790321025 0.00043423916000759566 0.00026846814790321025 -0.0012079746358011519 -0.0002140988362623348 0.00043423916000759566 -0.0002140988362623348 -0.001695343612393823" free_energy=-154.57832932 pbc="T T T" +C 10.45976700 11.02820320 12.59439600 -5.76534029 -2.06927096 1.37540994 +C 10.48026700 9.56493540 12.72101320 -0.51522250 -2.51336463 -0.25773482 +C 8.08783980 10.85978540 12.33503840 0.56338552 -2.21753218 -3.03250528 +C 8.16927940 9.31284640 12.34939640 -1.57624028 3.16853551 5.31513534 +C 11.29160080 9.71667000 6.18804240 -2.01304834 0.70078222 4.11825058 +C 12.09842340 10.12755940 7.44954800 -2.52635199 3.89213981 -2.17347459 +C 9.33221560 9.44473340 7.54749580 3.36087329 3.10993046 -0.55194792 +C 10.11418140 9.91741760 8.69361080 1.11160864 -1.59417485 1.73680220 +H 11.25607880 11.39062260 12.16333520 4.40989155 2.13063095 -2.58320868 +H 10.31370100 11.41244080 13.56568960 0.01844868 1.01010049 1.68547176 +H 7.90359640 11.23811180 13.25809320 -0.67527382 1.07493497 3.41839999 +H 7.29350480 11.16461700 11.67296620 -0.52612874 0.37215588 -0.57677523 +H 10.69306160 9.06888540 11.76008860 -0.02985453 0.13056702 -0.34002545 +H 11.25115360 9.19238540 13.38343680 0.32631804 -0.00943706 0.63236656 +H 7.28454180 8.92595000 12.87303440 -0.37325217 -0.13739952 -0.34864334 +H 8.27517340 8.93387600 11.44973300 0.52636392 -2.01725024 -4.96792466 +H 11.87857460 9.19853660 5.54443860 1.69924053 -2.08992982 -2.16939634 +H 10.87892800 10.57237660 5.69932880 -0.34895613 1.12951307 -0.48254336 +H 8.88895120 10.28147000 7.09987620 -1.35628608 1.85526419 -0.84563260 +H 8.65176200 8.78494880 7.80050460 -3.65427281 -3.57163155 1.36841580 +H 12.56467860 9.32889460 7.86826520 1.49572154 -2.70433525 1.58649672 +H 12.82249380 10.91849620 7.13764620 -0.19462070 -0.35130202 0.42566656 +H 9.56493000 10.44663820 9.40346480 -1.54991443 1.02723838 1.41973193 +H 10.56641380 9.06222380 9.26513400 -0.36503565 -0.21750038 -0.24638179 +O 9.20692520 8.95833240 13.20881360 2.49722219 0.32225614 0.40757965 +O 9.28124240 11.39716480 11.81785580 1.09847735 0.73845789 -0.73844851 +O 11.15646780 10.77310140 8.39510580 2.22905999 0.61079124 -1.58380906 +O 10.17365600 8.87578940 6.63307440 2.13318722 -1.78016975 -2.59127539 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=5.0 energy=-155.07088704 stress="-0.001087509352826527 -0.00011232748478762474 -8.530427184223708e-05 -0.00011232748478762474 -0.0011141555911037297 0.0006564345505646266 -8.530427184223708e-05 0.0006564345505646266 -0.0011806079214010212" free_energy=-155.07088704 pbc="T T T" +C 10.45555460 10.87644120 12.62139320 0.70499512 3.66321564 -2.02271953 +C 10.54148820 9.44604940 12.65886200 -4.60882755 0.13991159 -2.84236697 +C 8.14328080 10.79783440 12.22973420 -0.44851235 2.60140737 0.58872703 +C 8.15463580 9.33373120 12.27434520 5.54701476 1.72790281 -1.68995076 +C 10.50624220 9.12567780 6.31877200 -1.69102215 2.79786623 1.15395060 +C 11.44160740 10.27218660 6.50637580 -1.12979621 0.75586902 1.59469709 +C 9.93759900 9.43380320 8.62601740 -0.84146303 -3.52940776 -1.10370254 +C 10.84861180 10.51341420 8.77233100 1.43157972 1.19609940 1.14588234 +H 11.36864540 11.39709980 12.20448360 -0.45163140 -0.69460667 0.13705261 +H 10.32677780 11.32749140 13.56600500 -0.29264579 0.41386588 1.85347673 +H 7.90544880 11.25021640 13.22524680 -0.00594470 -0.38631124 -0.03650558 +H 7.40688600 11.20850600 11.55080680 -0.63455367 -0.04139373 -0.45611487 +H 10.75179380 9.08337100 11.67549720 0.34225918 -0.60644515 -1.19791310 +H 11.23043740 9.12701060 13.27923660 3.54595097 -1.81364473 3.47140055 +H 7.34560760 8.95142900 12.65893760 -4.66936409 -2.22953591 2.25165149 +H 8.32274060 8.98183220 11.27452960 -0.07172164 -0.61312456 -1.12896821 +H 10.84875800 8.43334640 5.63088900 0.80070369 -1.61859071 -1.69809976 +H 9.52152340 9.55190800 6.01261080 0.03635148 -0.12427935 -0.43870615 +H 8.95073360 9.72545980 8.38404840 -1.55543415 0.87852871 -0.44533254 +H 9.82787200 8.79548640 9.50191460 0.31102415 -0.21488117 0.30908401 +H 12.39158740 9.92672720 6.76038780 2.12796616 -0.91001780 0.64136810 +H 11.54210540 10.85381160 5.65462920 0.03132541 1.46807882 -1.91470304 +H 10.47327120 11.24123460 9.48674260 -0.15563744 0.23732856 0.51831732 +H 11.81661040 10.14451620 9.12333760 0.55027233 -0.23840851 0.38630861 +O 9.26238460 8.90570000 13.07809580 0.31071792 -0.71222611 0.83005348 +O 9.36303420 11.41620760 11.78822640 0.71524529 -1.44667467 0.29277433 +O 11.02728780 11.19558140 7.59063980 0.18365341 0.32949808 -2.75837396 +O 10.33254900 8.49908800 7.53103380 -0.08250541 -1.03002402 2.55871273 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=5.0 energy=-153.97743077 stress="-0.0004628971302987072 -0.00011331907958396295 0.0006685632321018074 -0.00011331907958396295 -0.0017185443628712825 -0.00037974716526334174 0.0006685632321018074 -0.00037974716526334174 -0.0016837766417119348" free_energy=-153.97743077 pbc="T T T" +C 10.58722020 11.00819300 12.55372100 -4.67255073 -2.05518539 1.85997141 +C 10.56536040 9.45463240 12.71178920 -1.99954793 3.25601811 4.48064282 +C 8.24803060 10.90279220 12.07556760 0.31072352 -1.32444796 0.60949484 +C 8.26260560 9.36514760 12.21285980 -0.36805043 3.45103163 4.09223967 +C 9.19521440 9.51488100 7.70508940 6.59923027 -2.68910436 -1.85651716 +C 10.30568020 9.22622440 8.77534280 -1.75256745 2.72731843 -0.45292499 +C 10.98417540 10.34341120 6.32199280 -0.68275661 5.96344367 7.21910896 +C 11.96232680 10.18847720 7.53816140 -0.18566657 -4.90840825 -6.65781811 +H 11.46464120 11.34745480 12.18330340 2.91481343 1.29043496 -1.47418186 +H 10.34602080 11.46934900 13.55353360 0.38359996 -0.20453566 -0.43646610 +H 7.96099580 11.37209060 13.01858240 -0.14784038 0.07331473 0.57678120 +H 7.54283620 11.18302720 11.33620460 -0.93575109 0.51444354 -1.08721763 +H 10.82034620 9.02789340 11.86420500 1.25686660 -2.39904663 -4.53833262 +H 11.24881720 9.19255120 13.50347080 0.43024347 -0.38198896 0.49504960 +H 7.34979140 9.03966780 12.64480380 -1.34266102 -0.45642002 0.36231592 +H 8.41703060 8.92953740 11.34280060 0.81799104 -2.24397830 -4.63619537 +H 8.31461480 9.73970340 8.05937180 -4.93886844 1.21314488 2.26928304 +H 9.16280640 8.62041580 7.04958040 -0.43004526 -0.36564534 0.14342311 +H 10.96900800 9.60303040 5.73393840 -0.02028793 -6.19377508 -4.56119133 +H 11.23460400 11.24580080 5.82792160 0.01982369 1.21029858 -0.86431474 +H 10.24992340 10.08698740 9.48520460 0.30500759 -0.02377389 -0.10979595 +H 9.99064600 8.40465280 9.31429820 -0.15069716 -2.43300370 1.28044493 +H 12.92709220 9.89832580 7.10533980 0.48334316 0.34033287 -0.01887972 +H 12.04244000 10.96994060 8.08756040 0.33784756 5.75225189 3.74230618 +O 9.24154860 9.00437600 13.15652800 1.68935628 -0.18580452 0.21956548 +O 9.49424080 11.37159200 11.65517240 1.65619074 0.64760902 -0.51414854 +O 11.58214680 9.07965420 8.22867400 -0.46879480 -2.39268318 1.66788268 +O 9.63388020 10.56469800 6.91803440 0.89104850 1.81815894 -1.81052574 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1,4-dioxane perturbation=5.0 energy=-154.39268476 stress="-0.0015214609665086933 0.0003084412876735444 0.0005705697412708121 0.0003084412876735444 -0.0010622265160442916 -7.300788095484361e-05 0.0005705697412708121 -7.300788095484361e-05 -0.001907428956536675" free_energy=-154.39268476 pbc="T T T" +C 10.45035000 10.90100220 12.55060980 0.81954980 -0.30566512 0.61797820 +C 10.49202780 9.42209620 12.81263600 -2.00915850 0.59630159 -1.52598351 +C 8.14284020 10.83318200 12.23919900 2.62096260 -4.24118506 -4.56054387 +C 8.15240160 9.27168560 12.42068020 5.43372617 3.14770212 -1.38595971 +C 10.91156200 10.26701300 6.13472160 -2.94915335 0.40696858 5.09928259 +C 11.88118500 10.52490620 7.24977780 -2.13229758 -0.40849245 0.93352758 +C 9.46926800 9.28313080 7.69051700 -0.60427465 -0.48047314 5.78019309 +C 10.50549340 9.60669600 8.82036700 -3.90135435 -2.27850125 1.21600398 +H 11.38716680 11.22297160 12.11338480 0.54330796 0.23194696 -0.32269412 +H 10.33192220 11.41858780 13.50493600 -0.08030863 0.35599424 0.53044128 +H 7.91359920 11.29911200 13.07250700 -0.95534705 2.56818856 4.51216000 +H 7.47528680 11.03542040 11.45931520 -1.46507752 0.67547824 -1.24839814 +H 10.73435020 8.88265560 11.91518320 0.26602765 -0.43314702 -1.10744609 +H 11.18497600 9.16294580 13.51128320 2.27278688 -0.63877590 2.34421834 +H 7.32101140 8.96726180 12.82878080 -4.67151120 -1.88851800 2.52694014 +H 8.32467460 8.76375580 11.47416800 -0.03658683 -0.05878777 -0.64632466 +H 11.36226800 10.10311720 5.25924020 1.65564052 -1.18932619 -3.64428952 +H 10.25814540 11.13777560 6.08442820 -0.39937551 0.47343057 -0.34672303 +H 8.78906280 10.06591840 7.70212360 -2.04722192 2.24050316 0.01879267 +H 8.89562380 8.36591040 7.92644800 0.15826469 -0.05239149 0.15106137 +H 12.56073180 9.74970440 7.31601920 1.74021192 -2.22962318 0.19142892 +H 12.41796440 11.38109980 7.10956180 1.48851532 2.76297499 -0.51489590 +H 9.96453280 9.76579300 9.77605800 0.03632030 0.20125129 -0.22490533 +H 11.06461960 8.72064820 8.96789320 1.30603277 -1.61549477 0.16199380 +O 9.25400480 8.94704720 13.30593020 -1.10683037 -0.39536571 0.43534629 +O 9.43393440 11.23583220 11.67065800 -1.65157207 0.38624213 -0.10248125 +O 11.25074200 10.66712120 8.56049360 2.04406310 3.01668266 -1.72685272 +O 10.04954940 9.13976660 6.56201800 3.62465982 -0.84791801 -7.16187038 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=5.0 energy=-156.05299177 stress="-0.0012598076353106153 -0.00037452975047181514 -0.0007098644401839471 -0.00037452975047181514 -0.0006837487426654628 -0.0008973166824030591 -0.0007098644401839471 -0.0008973166824030591 -0.002528639662696544" free_energy=-156.05299177 pbc="T T T" +C 11.93403640 10.88996720 7.85178600 -1.44293861 -1.23947541 -1.83352220 +C 11.89324120 9.36894580 7.81673120 -1.42480607 2.16732860 4.65588812 +C 9.58675760 10.99610680 7.66450520 1.26120090 -2.93827281 -2.06989264 +C 9.48032400 9.43257740 7.69761540 7.42789357 3.76900896 -3.59699600 +C 9.22676760 9.42861300 12.57022560 -0.98931332 2.21899493 -0.45118314 +C 8.14098380 10.02257920 13.50210200 2.91104150 -4.64082525 1.56010308 +C 9.87990800 10.53165060 11.71039900 -0.08194649 -3.65364867 -1.65609089 +C 7.54180320 8.89958620 14.41669280 2.52611296 3.65576644 1.94124885 +H 12.80562260 11.24946640 7.39096660 1.48134496 0.63967115 -0.98355005 +H 11.90947640 11.25529200 8.82198620 -0.14257313 0.64530865 2.41644647 +H 9.47920760 11.35828900 8.60088440 -0.44367931 1.37826598 3.61332435 +H 8.84661720 11.36875060 7.04084920 -1.75964126 0.93678275 -1.35788361 +H 11.98915840 9.00938120 6.89592180 0.38032364 -1.69503613 -4.31582602 +H 12.65606660 8.98115020 8.48254880 0.37712474 -0.33347812 0.22181634 +H 8.69325300 9.12965040 8.12140540 -6.35859876 -2.57150676 3.54874179 +H 9.57053720 9.08007740 6.66648000 -0.31946955 -0.19207677 -0.43450488 +H 9.98136440 8.98046240 13.14077420 1.40478181 -0.86800817 1.10607258 +H 8.80500220 8.67505280 11.94067600 -0.46828576 -0.78530839 -0.70867695 +H 7.42385380 10.43922060 12.97490820 -3.81895948 2.15368581 -2.85297990 +H 8.58136200 10.76857420 14.08350260 0.85064086 1.45153860 1.35174058 +H 9.15367660 10.96877540 11.05870780 -0.89613626 0.50171781 -0.79084171 +H 10.23202420 11.26983480 12.31842940 1.39978166 2.24927203 1.79910863 +H 7.08350120 8.16475900 13.90499160 -1.69715394 -2.73113607 -1.95976818 +H 8.34732360 8.49321920 15.05781280 -0.09536737 -0.16984484 -0.26377645 +H 6.86179920 9.37464720 15.12003280 -0.55674300 -0.00057273 0.21058274 +H 10.73893700 9.56398180 10.25269120 -3.44213388 -5.50988291 -8.16946777 +O 10.62531080 8.93046080 8.40891780 0.26972683 -0.50260433 0.11987166 +O 10.81315100 11.43131500 7.10721100 0.65863283 -0.08898062 -0.13817414 +O 10.99430840 10.01520100 10.92064000 2.98913994 6.15331627 9.03818933 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=5.0 energy=-155.23503098 stress="-0.0012663736654619897 0.0002568534983331096 -0.0013278228270100095 0.0002568534983331096 -0.0010443710563973298 0.00013113604160263628 -0.0013278228270100095 0.00013113604160263628 -0.0037409292597262197" free_energy=-155.23503098 pbc="T T T" +C 11.87076200 10.96124160 7.53078280 -1.73580139 -2.46697387 -5.94242188 +C 11.81999380 9.41693460 7.36242960 -1.83288823 3.06129951 4.76237594 +C 9.51635880 10.95253500 7.56556960 0.38595261 -0.62356823 1.80448119 +C 9.49414380 9.47328160 7.48676340 -0.37628029 0.85597074 1.62963766 +C 9.12734580 10.07166620 12.55755600 1.78402539 -2.61153346 2.80341910 +C 10.25844760 9.04550520 12.22707940 -0.64240999 4.45829312 -4.04682751 +C 8.10579020 9.43868440 13.52441820 -3.12433172 4.33203522 -6.63267620 +C 11.45147020 9.69386340 11.40369960 -4.92553248 2.31833756 1.62310429 +H 12.67984640 11.33050280 6.90341980 0.16411340 0.43413278 -0.16920385 +H 11.97120160 11.25016420 8.46758600 0.39419135 1.39517072 4.83937585 +H 9.50689260 11.30474060 8.58920240 -0.18786033 -0.02695840 1.19367402 +H 8.72390560 11.41236780 7.10507680 -2.62340994 0.94088996 -1.34323349 +H 11.82383900 9.12423840 6.42330480 -0.08548062 -1.24951320 -5.07146550 +H 12.62783720 9.00887120 7.85922800 1.97236569 -1.19574246 1.28296001 +H 8.66230640 9.09362120 8.02563260 -1.10113302 -0.59063599 0.80674495 +H 9.37835960 9.19974680 6.50608300 -0.28776045 -0.94028064 -3.15235222 +H 9.54866560 10.91171220 13.04287080 0.72872228 1.27189050 0.80921353 +H 8.69947780 10.43211600 11.70996820 -1.63220574 0.88600675 -2.87543379 +H 9.85455000 8.33072980 11.59424120 -1.01464923 -1.92095844 -1.24482319 +H 10.59707340 8.61993440 13.04618220 1.79828973 -2.18343972 4.27755882 +H 7.67009040 8.63916680 12.99885880 -0.72159097 -1.75726664 -0.64790413 +H 8.50481540 9.13666700 14.33925380 2.62411268 -1.79776941 5.97289119 +H 11.05321120 10.20872540 10.52813800 -0.12748373 -0.18201460 -0.38180407 +H 11.84161200 10.46760220 12.00583860 0.98256846 1.08576272 0.93661972 +H 12.14249980 9.03810180 11.15089900 3.40350414 -3.26427839 -1.28145621 +H 6.60574900 10.63906960 13.10425840 -4.32696570 2.49350639 -8.06057286 +O 10.63531620 8.91920020 8.03536020 1.62372136 -0.76795066 0.50059031 +O 10.60412640 11.47132940 6.95013520 3.67770593 1.17339113 -1.14911602 +O 7.01797420 10.39000100 13.80495140 5.20651080 -3.12780302 8.75664436 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=5.0 energy=-155.9031578 stress="-0.001818049653318222 0.0009786355197325821 0.00012334879777569155 0.0009786355197325821 -0.0006246302979382484 -0.00032543778459309295 0.00012334879777569155 -0.00032543778459309295 -0.00293146665543954" free_energy=-155.9031578 pbc="T T T" +C 11.81873520 10.91379580 8.23990500 -0.39107679 2.20390607 0.44147043 +C 11.78166140 9.49509560 8.35757260 -2.96932414 -2.73132856 -1.62715326 +C 9.47623700 11.00634800 7.89353640 4.07223869 -2.53767295 1.71388118 +C 9.44359040 9.47403260 7.99651320 -0.26477049 2.44662003 -0.73368255 +C 8.88547780 9.72453100 12.20008240 3.15644641 2.24257126 1.72869902 +C 9.74454380 8.57483560 12.44701980 0.19455206 -2.84701400 2.01537516 +C 9.72805140 10.98542860 11.87697020 -2.89908311 0.11597292 1.50975487 +C 8.96652820 7.29173520 13.00760180 2.74324590 1.24262286 -5.49918170 +H 12.73232780 11.24376620 7.78553400 0.96380673 0.28349626 -0.35582691 +H 11.74544880 11.39698760 9.22720340 0.05017867 0.08061169 0.36679445 +H 9.33219460 11.42910240 8.84982160 -0.34425008 0.68097632 1.63148168 +H 8.79569980 11.34286700 7.26520060 -3.21358725 1.80667460 -3.33048111 +H 11.95892040 8.97058040 7.39465420 -0.00097036 0.27400861 -0.11074309 +H 12.45312560 9.09487720 9.02290200 1.70142998 -0.95459944 2.06243521 +H 8.55309360 9.17609220 8.44555580 -2.15941817 -0.65450481 0.74647574 +H 9.53009260 9.04822040 7.03339120 -0.05544162 -0.64923386 -1.85941187 +H 8.25576980 9.55299940 11.44523080 -2.74874588 -0.69932095 -3.29087256 +H 8.33985020 9.92683540 13.07048520 -1.31296823 0.46191298 1.61809524 +H 10.55004400 8.73548860 13.16767620 0.14032999 0.59175667 0.41317644 +H 10.27650280 8.28163140 11.58255560 0.56327303 -0.45935143 -1.53995616 +H 10.33139740 11.26222160 12.71880680 0.50375789 0.28784656 1.02920309 +H 10.37760240 10.74378180 11.12617820 1.74791809 -0.42257089 -2.52131500 +H 8.54515740 7.46344300 13.86786200 -2.49414911 1.03290304 4.99010788 +H 8.25246700 7.03497940 12.25584120 -1.08250662 -0.28431127 -0.56017118 +H 9.61281160 6.45773940 13.05215340 1.09610751 -1.10495131 0.29634186 +H 8.36020720 12.30626460 12.03585540 -8.00209489 3.00649478 8.67429464 +O 10.42031160 9.01648840 8.79972720 3.71679734 -0.60234034 1.96910057 +O 10.79292300 11.40936020 7.41895320 -1.12894999 0.38789149 -0.86953750 +O 8.91152480 12.09229840 11.45420780 8.41725445 -3.19906635 -8.90835458 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=5.0 energy=-155.92483384 stress="-0.0016865757151360377 -0.0002712239427030341 0.000562766063550339 -0.0002712239427030341 -0.0005757510988641185 -0.0003403886955532337 0.000562766063550339 -0.0003403886955532337 -0.0025509773497750946" free_energy=-155.92483384 pbc="T T T" +C 11.89810680 10.85065320 8.31223180 -5.62185152 -1.87016171 2.64909087 +C 11.83732120 9.36904740 8.39641160 -1.52890481 -0.87855494 0.43895579 +C 9.55458620 10.87382060 7.87043300 2.23489881 -3.42767874 -5.58428034 +C 9.48276320 9.30802940 7.91864440 6.54252632 4.31878699 -3.64827074 +C 9.48211300 10.01262100 12.22650840 -4.41927005 -0.93053698 2.95321948 +C 9.24655120 8.60999760 12.83800180 0.26376128 1.40159829 0.51918224 +C 8.14934880 10.72056980 11.87710460 3.55318650 0.57993541 -1.98277942 +C 10.53452340 7.90121280 13.18876100 -2.28760290 -0.00172522 -2.32138793 +H 12.74902460 11.16328540 7.97632140 5.41847898 2.05723089 -2.10577459 +H 11.69592280 11.24631340 9.32201820 0.20986591 0.25533970 0.28609252 +H 9.31887320 11.24340620 8.73453760 -1.33481150 2.43292453 5.49184764 +H 8.89102240 11.20858200 7.10259840 -0.62883908 0.60676854 -0.67341844 +H 12.08217980 8.91354720 7.46557440 0.31280190 -0.43117551 -1.40859561 +H 12.52176040 8.95475900 9.11817360 0.23318134 -0.23583116 0.77122878 +H 8.64761000 9.00759760 8.24291080 -6.78432280 -2.51635513 2.65831425 +H 9.70366280 8.91307520 6.91709180 -0.39615250 0.03664334 -0.57446590 +H 9.96350020 10.59988240 12.93149920 1.22367203 1.42894667 1.68243662 +H 10.06370300 9.93102060 11.43231520 2.74472303 -0.38279369 -4.10439325 +H 8.67078300 8.04532280 12.15138780 -0.71408431 -0.96386644 -1.01698626 +H 8.60768780 8.71389260 13.72691380 -0.01010430 0.05728039 0.19433440 +H 7.70520340 10.18316680 11.07948940 -0.90357279 -0.83867292 -1.15701813 +H 7.50238760 10.75535460 12.66658180 -1.80823720 0.24739072 2.39701636 +H 11.10100000 7.73473560 12.31311060 0.93872780 -0.23270990 -1.31242730 +H 11.08552500 8.42675680 13.83945540 2.25203125 2.22121579 2.63648597 +H 10.32878980 6.98066400 13.60640200 -0.45546252 -2.38839083 1.07076622 +H 9.03298140 12.11230980 10.81181240 2.90851058 -0.08007436 -2.79471904 +O 10.48006680 8.87673940 8.74780440 2.59844982 -0.68344127 2.18791583 +O 10.88764140 11.30396620 7.44131040 -1.28203885 0.32996703 -0.43827500 +O 8.38319500 12.08724380 11.44432780 -3.25956044 -0.11205949 3.18590499 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=5.0 energy=-156.52272098 stress="-0.0017725138933696266 -0.0003395719816010937 0.0011615631109825766 -0.0003395719816010937 -0.0016959938528145575 -0.00015986526496192897 0.0011615631109825766 -0.00015986526496192897 -0.0007425599366229375" free_energy=-156.52272098 pbc="T T T" +C 11.88622360 10.81550840 8.31554360 -0.58901687 3.64363402 0.63437396 +C 11.80852220 9.36528880 8.19809760 4.42509794 0.61748370 -0.63750928 +C 9.59266040 10.90874500 7.81248480 -0.38266836 6.26549843 0.16555014 +C 9.56678160 9.55750380 7.70866340 1.64054054 -6.37930637 -1.92175179 +C 9.12666140 9.64513600 12.61408380 -0.67165388 -1.53931858 -0.63232536 +C 10.20206740 10.69375260 12.59681880 -4.24874193 1.10621956 4.62938366 +C 8.43102860 9.45957400 11.27515300 0.24990387 -1.37546005 0.77380176 +C 10.83009120 10.80753300 13.97041920 0.08353791 -1.14737475 -1.01013791 +H 12.82280660 11.31205840 8.01427520 0.05554658 -0.44352354 -0.21565064 +H 11.70797820 11.18278660 9.37156660 0.02071779 -0.48935668 -0.39188339 +H 9.34740560 11.26323680 8.80771980 -0.39941419 0.04586604 0.95726907 +H 8.89317400 11.45096000 7.14338600 -0.17373476 -0.46712398 0.01263053 +H 12.12236140 9.12232700 7.18940620 0.27873028 -0.43864147 -1.07800251 +H 12.57060520 8.92898220 8.86410880 0.07999019 -0.18555602 0.13560684 +H 8.67640620 9.08875740 8.01163780 -1.52793118 -0.59071903 0.76140618 +H 9.72116460 9.18761920 6.64378780 0.03987026 0.42855252 0.57174221 +H 9.53005980 8.66018220 12.86673260 0.37297663 -0.28815386 0.17624104 +H 8.34051940 9.79486760 13.35190800 -0.14735579 0.53371653 0.57205180 +H 9.69040980 11.63204060 12.40930020 -0.02580416 0.69413251 -0.44740757 +H 10.85505220 10.51748680 11.89567520 3.84814552 -0.97463609 -4.04489043 +H 7.99567680 10.35060880 10.97768580 -1.18079135 2.39459467 -0.67368037 +H 9.14152300 9.21999080 10.53008080 1.14655049 -0.42170173 -1.01114321 +H 10.16591140 11.01313120 14.75663900 -1.51936532 0.35228865 1.09616039 +H 11.33107940 9.90080500 14.24791320 0.46768701 -0.95539088 0.16453486 +H 11.54885800 11.55348500 14.00527960 1.73099438 1.79317636 -0.02564624 +H 6.83636500 8.55493100 11.80913420 -3.90846476 0.79759079 3.82608635 +O 10.63440460 8.89210560 8.49833160 -5.24279747 -1.38475758 1.02727859 +O 10.84323040 11.48867020 7.49955860 1.77081340 -0.60108902 -0.00616794 +O 7.45503400 8.41315960 11.18467260 3.80663724 -0.99064415 -3.40792072 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=5.0 energy=-155.64400677 stress="-0.001006419422844196 -0.00017915869965489387 -0.0012040754839105939 -0.00017915869965489387 -0.0012805041362890421 -0.0004431685438309949 -0.0012040754839105939 -0.0004431685438309949 -0.0026965745373582722" free_energy=-155.64400677 pbc="T T T" +C 11.78803500 11.03487120 7.72367480 2.58622246 -3.83402277 1.27428449 +C 11.91067860 9.46641340 7.66015700 -5.17408910 2.41471161 -2.98953625 +C 9.48537480 11.01743480 7.70157020 2.97778106 -2.62748620 -2.50357520 +C 9.48816860 9.48623380 7.49681400 1.58877560 2.21582040 3.65294150 +C 9.32297320 9.54042040 12.82148080 -1.04799317 5.54722360 -1.74058969 +C 10.11746640 9.87031320 11.53125780 0.50323572 -0.79371633 2.38376885 +C 7.81886740 9.99323540 12.80998460 2.68589102 1.57554961 -1.33006668 +C 11.60206360 9.48878340 11.66911820 -2.68692344 -1.74050477 -3.43848954 +H 12.65101540 11.41398620 7.29541980 2.10642432 1.08721178 -1.22404004 +H 11.84473160 11.26994200 8.73663300 0.01821834 0.68754310 2.64170942 +H 9.40821880 11.27598920 8.68351600 -0.09678593 0.73209826 3.23867035 +H 8.72347020 11.41238120 7.15854300 -2.38489625 1.59079647 -1.79623897 +H 11.92367360 9.21108520 6.57483860 0.41645955 -0.17396502 0.20165758 +H 12.66776040 9.05349560 8.17436820 2.78330506 -1.51253795 2.09859634 +H 8.65959540 9.07310560 7.99768200 -1.43940215 -0.75911270 0.72549544 +H 9.48059680 9.22183940 6.52268580 -0.00598439 -0.79060877 -3.76579535 +H 9.36288900 8.58799660 13.02028060 0.25569671 -5.66127489 1.12041676 +H 9.78325720 10.07199520 13.62648200 0.63294969 0.50869046 1.00969021 +H 10.05090760 10.89552280 11.32160480 -0.19698572 1.99235296 -0.26121016 +H 9.65867420 9.38593300 10.72417960 -0.56402831 -1.08890022 -1.59382207 +H 7.80556300 11.07150560 12.46909120 -0.02745648 -0.28986853 0.44711198 +H 7.38613300 9.49832200 11.98134540 -1.21174046 -1.05992574 -0.76524054 +H 12.06987500 9.95496760 12.41978380 1.87416195 1.92994832 3.08895900 +H 11.66048840 8.41846000 11.77281620 0.20985650 -0.80293567 0.37726938 +H 12.08640440 9.68507960 10.71955440 0.44698442 0.30901862 -0.37528463 +H 7.51349060 10.17756840 14.61770240 5.22014272 5.62876372 8.98921896 +O 10.62669440 8.93494360 8.16555840 1.09346464 -0.46855753 0.29707836 +O 10.73859800 11.53960600 7.13327520 -4.46764166 1.44197013 -1.86431536 +O 7.14601140 9.78225580 13.98450640 -6.09564268 -6.05828198 -7.89866417 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=5.0 energy=-156.30212026 stress="-0.0008602047877292307 0.00027205999909195533 -0.0008129397989527823 0.00027205999909195533 -0.0010870748064781648 -0.0006839019717145032 -0.0008129397989527823 -0.0006839019717145032 -0.002562215286820393" free_energy=-156.30212026 pbc="T T T" +C 11.93471840 10.91191780 7.43924260 -4.24010477 -2.64085191 2.25934677 +C 11.84899320 9.36420680 7.52628760 -1.66084462 1.33887437 -0.47812102 +C 9.55464960 10.95767340 7.58390540 0.70161662 -2.03600517 -0.65069896 +C 9.47554420 9.41849280 7.63635360 0.09164275 2.73403846 -0.35705813 +C 9.01242200 9.93191240 12.35756320 2.33386010 0.79215702 1.35547503 +C 10.55088340 9.81077160 12.55584700 -1.09605092 2.05678655 -1.88079389 +C 8.21116500 9.40113500 13.49985020 -1.86487327 -2.99789407 -4.64855108 +C 11.46574840 10.38309920 11.44556140 -6.15550361 -0.01995230 -0.74351575 +H 12.70165920 11.24199520 6.88631400 2.96590267 1.32611705 -2.31880279 +H 11.97383520 11.25863960 8.45130900 0.47395845 0.59179580 1.15078260 +H 9.54447860 11.30517140 8.56110520 0.14406266 0.94512480 2.52521371 +H 8.70549820 11.33243920 7.11070040 -1.58863471 0.94324010 -1.24497807 +H 11.82999800 8.98475500 6.51668900 0.02326282 -0.47121432 -0.86520845 +H 12.69008900 8.97053740 8.03930580 0.76356589 -0.67104842 0.89423875 +H 8.66714920 9.06841880 8.21570600 -1.37421478 -0.38751301 0.91218734 +H 9.39889560 9.06132680 6.66241300 -0.57471226 -0.83568795 -2.50803952 +H 8.79270120 10.95437620 12.19909880 -0.44307678 1.65615563 -0.01840671 +H 8.80395460 9.49194700 11.45485420 -0.93975028 -1.65135078 -2.45732244 +H 10.78008920 8.83526960 12.68124300 0.80364563 -3.70756485 0.42922694 +H 10.77944260 10.26681360 13.45578420 0.66001047 1.23846563 2.24998703 +H 8.42433160 8.32125520 13.59485320 0.04000708 -0.12017499 0.24182293 +H 8.43121860 9.84838820 14.34601500 0.98967523 2.40271405 4.45249370 +H 11.17336560 9.90327100 10.50730960 0.28045205 -0.24926665 -0.29796600 +H 11.18586280 11.41360060 11.31033620 0.11240016 0.97466369 -0.10607541 +H 12.42813740 10.29548760 11.62194760 4.93485794 -0.54917599 1.00205905 +H 6.53690100 9.15655080 12.54697500 -1.77625797 -3.34443720 -5.72220948 +O 10.60887640 8.93840660 8.18475260 3.78985390 -1.22479441 1.77328591 +O 10.69870760 11.40772300 6.89808320 0.47939546 0.40751753 -1.08025852 +O 6.78730360 9.57453880 13.27373420 2.12585410 3.49928133 6.13188647 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=5.0 energy=-155.97848506 stress="-0.0019631622064423026 0.000987873627321875 0.00023061948052612605 0.000987873627321875 -0.0010281762813250008 0.000778022350231014 0.00023061948052612605 0.000778022350231014 -0.0018452460556588344" free_energy=-155.97848506 pbc="T T T" +C 12.01747060 10.96254580 8.25970940 1.44018693 -1.10316808 -1.66902760 +C 12.23774720 9.65392940 7.52217880 -2.08360481 0.93985455 -0.96456198 +C 9.70110680 10.70839840 8.14732860 2.48612043 0.91182011 -9.58125279 +C 9.97695340 9.36361680 7.33890660 -2.26295526 4.28334529 -0.88338615 +C 9.13077640 9.76475440 12.64226120 0.54327519 -2.71052167 -2.09714043 +C 8.27511660 10.57359320 13.50420660 2.60506995 -1.84564774 3.39662390 +C 8.38274800 8.94307060 11.50807500 -2.45287209 1.68394778 4.76337276 +C 9.12827040 11.22446420 14.64845680 -1.78480700 1.34642814 -4.39994649 +H 12.83687120 11.62895020 8.06655040 0.83535394 0.61652352 -0.23058502 +H 12.00678640 10.76233700 9.27199040 0.01914782 -0.56672928 2.96774115 +H 9.59055640 10.52724620 9.06224840 -0.75401831 -1.38806606 8.01851872 +H 8.86830180 11.22796140 7.69126700 -0.46405186 0.26089751 -0.01269648 +H 12.36639980 9.85034280 6.44555380 -0.06604924 0.05653254 -0.23995645 +H 13.05957280 9.13878340 7.86238780 2.16099279 -1.38356046 1.00135534 +H 9.16967720 8.76560060 7.53893500 -2.23625899 -2.12091513 0.66459720 +H 9.92262340 9.57963360 6.24674500 0.16801270 0.27452024 -0.03398540 +H 9.84100500 10.32920720 12.09939460 1.08005948 1.29386389 -0.76341618 +H 9.76868980 9.01483120 13.14639020 -0.19578006 0.09169748 0.54636355 +H 7.60486460 9.89784280 13.98648520 -1.15915081 -0.60272610 0.53042442 +H 7.74417720 11.24253120 12.96675920 -1.85840162 2.64736153 -1.76671252 +H 7.74098840 8.19509180 12.02898760 -0.07983103 -0.07312802 0.09561064 +H 7.69734300 9.63433420 11.06504480 -0.88707929 0.78180827 -0.58427666 +H 9.60974560 10.59460720 15.25275160 1.92993077 -2.97668750 2.34741367 +H 9.82417820 11.89613640 14.19067640 0.94727264 0.55340703 -0.40426053 +H 8.50447280 11.83028560 15.19011680 -1.75582669 1.65282341 1.84895213 +H 9.80063320 7.85225920 10.84304500 0.39292719 -0.35270536 0.21945293 +O 11.09573680 8.78371500 7.70328080 3.88444069 -1.79289056 1.17337856 +O 10.87912920 11.57524520 7.86134940 -3.12101571 0.99919694 -0.15775103 +O 9.08814040 8.42434060 10.54411760 2.66891225 -1.47728228 -3.78484929 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=5.0 energy=-155.64688369 stress="-0.0016521497228428412 -0.0003029728768340295 0.0007973089504714861 -0.0003029728768340295 -0.00039512191838369387 0.0001440978460194493 0.0007973089504714861 0.0001440978460194493 -0.0031870545567256854" free_energy=-155.64688369 pbc="T T T" +C 11.91351560 10.88924280 8.41379300 -6.29937820 -2.01319636 2.76553329 +C 11.81797060 9.38013140 8.34593920 -0.80490643 0.16423093 1.44109999 +C 9.53207920 10.93075800 8.13363360 0.34043152 -2.64176856 1.38439871 +C 9.48507980 9.42926940 8.05591480 0.35426177 1.45618982 -0.84855569 +C 9.55386960 10.00993900 12.06092480 -5.37092207 -2.61961612 3.01527438 +C 9.44067760 8.47435760 12.43372960 2.77716123 2.40937472 -4.10123800 +C 8.09203080 10.55619720 11.86160820 3.57706491 2.70859855 1.34661810 +C 10.80698620 7.89780420 12.49081200 0.75465372 -0.80919646 -0.97629934 +H 12.74859840 11.26855620 8.03737260 3.57492792 1.89390601 -1.98881980 +H 11.76298900 11.16795140 9.49310540 0.40009437 0.12502012 -0.42530263 +H 9.35217960 11.22150160 9.12694380 -0.50818109 0.52449034 2.19149751 +H 8.80619600 11.32771180 7.55638780 -2.72180851 1.56239233 -2.20949378 +H 11.98902160 9.06382540 7.36830640 0.29974688 -0.69741821 -2.28723105 +H 12.57717120 8.91008480 8.96498040 0.06901899 -0.26444144 0.50855343 +H 8.62973720 9.02858240 8.45776640 -2.66328919 -0.86142846 1.09585928 +H 9.54363800 9.10555240 7.05004480 -0.04759128 -0.28212745 -1.96379622 +H 9.95626840 10.47860260 12.89396400 1.01434109 1.34423880 1.70805216 +H 10.10123780 10.16604260 11.24990260 2.56023806 0.47853366 -3.79036700 +H 8.94437140 8.01075580 11.61761480 -0.92031101 -0.71103859 -0.98550501 +H 8.92684800 8.29772340 13.26880640 -2.26099403 -0.44557541 3.69416285 +H 7.61929820 10.08032240 11.08734560 -1.41681420 -1.29590853 -2.34440075 +H 7.52997960 10.46139400 12.76000880 -0.63315709 -0.22884793 0.95261249 +H 11.41047640 7.99879980 11.57227980 -0.37496317 0.22817029 -0.18507452 +H 11.40367200 8.31325660 13.24821180 0.95468918 0.94090558 1.46520335 +H 10.81867320 6.84471120 12.68926500 -0.20355589 -1.11739853 0.21352518 +H 8.60599420 12.16680160 10.95493340 6.49884028 2.13894137 -10.19314615 +O 10.49651680 8.86215540 8.75356080 3.56317411 -0.63503202 1.83764711 +O 10.70589700 11.40987080 7.71363060 4.43947911 1.66850602 -1.51136968 +O 8.16584500 12.01992260 11.64246320 -6.95225098 -3.02050446 10.19056181 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-butanol perturbation=5.0 energy=-156.48463063 stress="-0.0018777048116566802 0.00023979416814119076 -8.858459058598192e-05 0.00023979416814119076 -0.0007485129507140042 0.0013001630987224554 -8.858459058598192e-05 0.0013001630987224554 -0.0018414974052778292" free_energy=-156.48463063 pbc="T T T" +C 11.90033380 10.99694820 8.49522180 -1.23449317 -1.49344828 -4.34241630 +C 11.90939360 9.52007920 7.98079740 3.03161329 1.70490880 -0.19401692 +C 9.63878100 11.07476260 7.86240360 1.85590200 -1.42022017 -4.98529745 +C 9.75368220 9.61238120 7.37542580 -2.08244024 1.75739710 -0.65990572 +C 9.31679840 9.71162420 12.09308300 0.37554412 1.07216878 1.69851781 +C 8.38279900 8.55863520 11.95679760 2.18945391 -0.04114845 -2.60452557 +C 9.12592860 10.55468980 13.38852700 0.27188984 0.75862185 -3.01746727 +C 8.68448900 7.76437820 10.63925620 -4.98517713 1.50335200 2.74230145 +H 12.81755780 11.47417600 8.29461320 1.38670462 0.72530918 -0.29757805 +H 11.68123400 11.00937780 9.48094860 -0.91908233 0.18610054 3.72403275 +H 9.33469000 11.09337940 8.79177760 -1.81083243 0.11309855 5.40754150 +H 8.98071080 11.62672120 7.23340140 -0.98402134 0.52743730 -0.67298152 +H 12.32239060 9.52173580 6.92601660 -0.46639907 0.05276805 0.36113668 +H 12.67286800 8.98257840 8.56637340 -0.28226887 -0.35082529 0.18083709 +H 8.79913900 9.12012180 7.50893280 -0.60318484 -0.39396627 0.16385026 +H 9.95943220 9.59807100 6.30758400 0.27085094 0.12066039 -0.75327261 +H 10.35604160 9.43942200 12.06864700 0.88874546 -0.65194780 0.01435430 +H 9.22653860 10.38095840 11.28675860 -0.39474225 1.17402869 -1.59528178 +H 7.39755640 8.88494840 12.02090200 -2.20568032 0.55894268 -0.12083587 +H 8.56411880 7.92732640 12.74047880 0.29797599 -1.98899479 2.47880861 +H 8.10871300 10.85477860 13.42557700 -1.53864421 0.68066468 0.04618897 +H 9.25998480 9.93894600 14.18519860 0.76583665 -1.83478667 2.79506106 +H 8.43296380 8.37957900 9.85032000 -0.37583480 1.56458112 -2.14282326 +H 9.60977760 7.45899920 10.54373620 4.99931126 -1.61600387 -0.27831683 +H 7.98893960 6.95385420 10.57886000 -0.45360890 -1.06093600 -0.04432700 +H 9.86905800 12.24954620 12.85606760 -0.82696778 3.22101860 -3.79133516 +O 10.68917840 8.92951020 8.07265800 0.27722524 -2.20771084 1.52005076 +O 10.88097420 11.70415760 7.71736620 1.56721988 0.68438123 0.56485822 +O 10.00214040 11.66909540 13.52427300 0.98510445 -3.34545109 3.80284183 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=5.0 energy=-140.15754101 stress="-0.0014322959280570226 0.0002053026337606636 -5.464805119692832e-05 0.0002053026337606636 -0.00024065930996263856 -0.000357234447544374 -5.464805119692832e-05 -0.000357234447544374 -0.0021132615505957083" free_energy=-140.15754101 pbc="T T T" +C 11.06198620 10.63546540 11.94198380 -0.91305634 -1.17049626 -5.30413155 +C 11.05839460 9.15662880 11.83583640 -0.32587318 -0.89609516 2.36996754 +C 8.71133620 10.63464060 11.90527680 0.66460036 -3.04164238 -4.58187289 +C 8.77548960 9.07474620 11.83715780 -2.81134579 2.70165083 -2.13253509 +C 10.26620900 10.29636680 6.53544080 -5.32903314 4.30879155 1.11351917 +C 10.16112340 10.06179440 7.96242020 -0.82066468 -1.56261520 1.66386993 +C 10.25712980 11.84911220 6.27970540 -0.12398476 -1.34851339 -0.03088646 +H 11.90566980 11.03124440 11.37981440 0.30018207 0.30351616 -0.12196061 +H 11.08717100 10.92070600 12.88139580 0.13872153 1.70689521 5.07774932 +H 8.65716240 10.92577080 12.83811640 -0.38545132 1.67619591 5.39915510 +H 7.89684120 11.01782920 11.33493040 -1.07907520 0.31109145 -0.53904630 +H 11.09807640 8.79320500 10.86501740 0.06056696 -0.49235592 -2.48617683 +H 11.89073160 8.69167000 12.37450300 0.13965872 0.04534566 0.29051460 +H 7.89924600 8.69769220 12.28528400 -1.42641118 -0.75955237 0.99664566 +H 8.70459860 8.77679040 10.78511420 0.10396128 -0.00968953 -0.68977514 +H 11.04243920 9.86821740 6.14865980 4.88971073 -2.64530848 -2.49359174 +H 9.34800720 9.90838540 6.08756760 -0.16043539 -0.30056031 -0.47883611 +H 10.96126700 10.42155980 8.52278960 2.07830505 0.96489815 0.83916403 +H 9.33351940 10.51464560 8.48325680 -1.04669676 0.72574077 -0.19354278 +H 11.11228520 12.30899960 6.73513980 0.75584541 0.41782314 0.40623639 +H 10.29551120 12.04016940 5.22390120 0.08702412 0.21211931 -0.87308585 +H 9.36630900 12.34145440 6.66089720 -0.37427781 -0.01756325 0.26628450 +H 9.40893100 8.24640440 7.91358280 -0.60359700 -0.36589209 -0.33606553 +O 9.83986640 8.58947620 12.43298100 4.02285348 -1.17848866 1.92115458 +O 9.86076420 11.14537120 11.28594560 1.49191452 0.80943490 -0.23709555 +O 10.14579180 8.67663260 8.35057700 0.66655833 -0.39473004 0.15434159 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=5.0 energy=-139.08087667 stress="-0.002207298286648423 -0.00032025141506795854 0.0007022577257669594 -0.00032025141506795854 -0.0006784574034398493 1.7265118989308374e-05 0.0007022577257669594 1.7265118989308374e-05 -0.001645533173916602" free_energy=-139.08087667 pbc="T T T" +C 11.08684500 10.65691720 12.03770740 -0.01153760 -4.49702690 -6.86495348 +C 11.17604520 9.10245120 12.28158300 -4.20819604 3.73868379 -1.41574534 +C 8.78444100 10.57921120 11.96920500 -2.49040286 -2.42890283 4.11449031 +C 8.76261600 9.06037180 12.28714620 4.51449301 2.00564929 -2.51134798 +C 10.50283460 9.99570160 7.79604160 -5.27054685 1.70338046 0.33781632 +C 9.95412220 10.63649700 6.45067780 -3.20096611 -5.72486364 3.87596701 +C 9.54090820 8.88164800 8.34946300 5.87580184 -1.14763116 -4.42618178 +H 11.90546100 10.91094820 11.33145880 -0.28929215 0.29778461 0.30191569 +H 11.13491440 11.13857300 12.86699100 0.16259141 3.48142663 5.68984012 +H 8.69301580 11.09689160 12.94532400 -0.05076214 0.17547620 0.35456666 +H 7.92362220 10.81139440 11.44269760 -2.11319299 0.63132520 -1.45459152 +H 11.16349120 8.61891140 11.36119940 0.47166250 -1.03099315 -2.29690788 +H 11.96571960 8.86087860 12.83179380 3.58714768 -1.15503787 2.59201661 +H 8.01266040 8.77274460 12.86962340 -3.30653617 -1.18059968 2.87214905 +H 8.71484300 8.52178320 11.34881940 -0.01628231 -0.47448517 -0.73341079 +H 11.45539180 9.71284760 7.65352180 3.66281013 -1.39922100 -0.42495683 +H 10.46010420 10.80360400 8.54082540 0.32899449 0.19246980 0.19643499 +H 9.91316240 9.81510840 5.76321320 0.07151844 -0.86726426 -0.99225727 +H 8.89625860 10.86316720 6.61670940 -0.72516994 0.31191335 0.27189132 +H 9.53855820 8.04809220 7.60154260 -0.35323890 0.34590765 0.26187366 +H 9.99719980 8.47359520 9.17194680 1.04459237 -1.09138065 2.49565120 +H 8.64062160 9.17300560 8.55272580 -5.51060468 2.00756576 1.12603725 +H 10.70114680 12.33162860 6.56849420 0.09852917 0.15074132 -0.05715882 +O 10.01023820 8.72190240 12.95491760 -1.36870909 -0.81783928 1.42205621 +O 9.83470400 10.95667880 11.30627520 5.12051088 1.27348321 -2.06996119 +O 10.63909100 11.57995060 5.95519680 3.97678593 5.49943830 -2.66523351 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=5.0 energy=-140.1108985 stress="-0.0018045504112751065 6.125159905965843e-05 0.00035891464307653446 6.125159905965843e-05 -0.00028640484079144545 -3.8621016682357523e-05 0.00035891464307653446 -3.8621016682357523e-05 -0.0017087513039810798" free_energy=-140.1108985 pbc="T T T" +C 10.99341760 10.62298400 11.76559020 0.26735270 -0.25131084 0.88968259 +C 11.03912060 9.12716420 11.67541120 -0.47531169 -0.33228425 -0.48179454 +C 8.66129820 10.60079400 11.77516920 2.48916949 -3.43316078 -4.50201797 +C 8.74024420 9.03838400 11.62991140 0.46125318 3.19244306 1.28252116 +C 10.61980340 10.94123840 7.64004920 -6.37105004 0.25672239 0.78131433 +C 9.82746340 9.59201020 7.48060380 6.07172417 1.15737521 -3.15332544 +C 9.85076060 12.04089440 6.81856440 -0.08340098 -1.48454539 4.60398094 +H 11.86670920 11.03509940 11.28865940 0.52539677 0.48233474 -0.51582475 +H 11.04210820 10.90401140 12.83748660 -0.08768102 0.13537417 0.08172270 +H 8.57239520 10.87458720 12.71246240 -0.32658646 1.48838292 5.23563996 +H 7.90236260 10.97693020 11.19426500 -2.32326618 0.91987499 -1.39071841 +H 11.09339580 8.79452660 10.63732480 0.10656158 0.04722367 -0.62380658 +H 11.85383400 8.67947200 12.20444620 0.95658576 -0.13811847 0.57053953 +H 7.88684840 8.66563960 12.06611560 -2.09788847 -1.37296501 1.53038668 +H 8.69152580 8.78761980 10.63385640 0.14381952 -0.61427738 -2.99218433 +H 10.52888740 11.16602020 8.70690280 0.27347386 0.29185409 0.21986570 +H 11.57950320 10.88977700 7.37092240 4.01726663 -0.53315922 -1.26701453 +H 8.90654300 9.60487920 7.83068880 -4.58854153 0.42843884 1.81638476 +H 9.82148900 9.36335320 6.39458880 -0.45687197 0.09635173 -0.13754948 +H 8.82583180 12.14054080 7.17258600 -0.44795060 -0.26516989 0.01950939 +H 10.27850460 12.94929540 7.05413160 1.17800880 2.42521894 0.23513784 +H 9.86859520 11.87260080 5.83883840 0.08115127 -0.76414125 -4.36964914 +H 11.35899100 8.42440900 7.83052520 2.48175700 -0.15078334 -1.12396153 +O 9.87740440 8.54818340 12.24602380 0.28518706 -0.78767927 1.01935660 +O 9.83568700 11.14456680 11.15982060 0.06998385 0.67770726 -0.13295222 +O 10.49516440 8.56522060 8.12458780 -2.15014270 -1.47170691 2.40475673 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=5.0 energy=-139.84893084 stress="-0.000854755975228371 0.0002682422489634172 -0.00025021154022321883 0.0002682422489634172 -0.001124813548396524 0.0004302733113505185 -0.00025021154022321883 0.0004302733113505185 -0.002055923733523999" free_energy=-139.84893084 pbc="T T T" +C 10.94263480 10.48670260 12.22220980 -1.07619000 -1.51606599 -1.16392773 +C 10.93544180 8.96952120 12.04553020 -1.87690968 1.47468823 4.60328435 +C 8.61226300 10.57672660 11.87692400 2.94431368 -3.16511604 -4.20217753 +C 8.55346480 9.02073300 11.75350960 2.99880714 3.97311674 -1.53358278 +C 10.90227540 10.51627720 7.23755980 1.73925923 1.16370100 -2.43562460 +C 9.49269100 10.07486400 7.30226520 0.55465179 -0.18259746 2.91656132 +C 11.76384400 10.25365700 8.38746100 0.81005581 -0.57109253 1.84699511 +H 11.82054800 10.88814800 11.85194480 2.33371880 0.93573518 -0.86808036 +H 10.83423060 10.80298760 13.21882000 -0.14127833 0.12848174 2.02938379 +H 8.41066040 10.83826660 12.79368640 -0.98568647 1.67214491 5.47298897 +H 7.94533860 10.97033540 11.21483020 -2.06205731 1.50810079 -1.98447914 +H 11.13863360 8.68853840 11.09254980 0.57369615 -1.02243747 -3.28738867 +H 11.65692580 8.55651800 12.77933400 -0.32250535 -0.31006209 -0.30879243 +H 7.69386920 8.64498800 12.09087060 -3.78003268 -1.61001589 1.50208192 +H 8.72084500 8.76519480 10.73763800 -0.28311117 -0.29267568 -1.84646024 +H 11.41658020 10.07777000 6.34660820 -0.44438778 0.03113636 0.05447047 +H 10.97778200 11.60326120 7.05088580 -0.35975302 0.17071640 -0.13862004 +H 9.52026840 9.01334940 7.49938080 -0.35873524 -0.89554234 -0.16009475 +H 9.09098920 10.50987160 8.25919380 -0.28178067 -0.02635658 -0.32153430 +H 11.87015400 9.21640360 8.64146780 -0.13382805 -1.26205423 -0.05796188 +H 12.79800060 10.58130820 8.37334040 0.42056939 0.48062119 -0.74585086 +H 11.40291020 10.67251900 9.30489700 -0.71123190 0.64311888 0.83183827 +H 8.73496260 11.19494120 6.05596200 -0.13865745 7.62353272 -1.46712084 +O 9.58068120 8.51612820 12.47406500 3.30055305 -1.85014653 1.84300206 +O 9.92621040 11.07262580 11.45024060 -1.62866678 0.06825638 -0.26543750 +O 8.73921740 10.34112300 6.20405720 -1.09081317 -7.16918770 -0.31347260 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=5.0 energy=-139.87888309 stress="-0.001920307368150057 -0.0003126807141586272 -0.0005058008708149538 -0.0003126807141586272 -0.000532146873778674 -1.2350798122443805e-05 -0.0005058008708149538 -1.2350798122443805e-05 -0.0022777674587323503" free_energy=-139.87888309 pbc="T T T" +C 11.08484820 10.42249480 11.71223500 -1.42227970 1.43370625 0.48184839 +C 11.09580920 8.95608680 11.84298960 -4.39527913 0.54544588 -2.67955684 +C 8.79480700 10.58601300 11.61995000 -2.69927760 -3.50788653 2.04760158 +C 8.73407740 9.03349660 11.77643880 -2.42918912 3.62647258 -1.38640911 +C 9.90078560 9.60926860 7.61353940 1.33898132 -0.33446780 0.67943316 +C 10.41661080 11.01294860 7.47048060 -3.83085918 -0.93478950 -3.71317876 +C 11.00155940 8.56923160 7.61182420 0.13221367 0.94967301 -0.05937956 +H 11.90221580 10.79899900 11.17932760 1.50091632 0.56015202 -1.24288376 +H 11.12639140 10.91218980 12.68284500 -0.06956147 0.10134637 0.73822861 +H 8.68891700 10.97578460 12.58396580 -0.21745742 0.99103060 2.44762695 +H 7.97984540 10.91163820 11.08423600 -2.27246158 0.87258220 -1.66013665 +H 11.10145660 8.54406060 10.80591280 0.24208348 -0.24374447 0.26536403 +H 11.87280320 8.59958640 12.40211000 1.92027673 -1.21878662 1.87277685 +H 7.86054480 8.73321080 12.28854560 -1.41825879 -0.31133293 0.94582424 +H 8.65929880 8.64899840 10.81870780 -0.23553394 -1.15464708 -2.89129360 +H 9.35730660 9.52664680 8.51885440 -0.75104651 0.02860571 1.38537546 +H 9.21855500 9.35179900 6.86405100 -1.32966938 -0.19654574 -1.68948920 +H 10.98978480 11.25648260 8.23385380 2.77112060 1.41194569 3.88888143 +H 10.98017760 11.06161820 6.55706820 0.76564757 0.20531960 -0.86022180 +H 11.73605480 8.76307540 8.36456740 0.75222986 0.32624541 0.88082002 +H 10.67431500 7.58298860 7.78289540 -0.83068224 -1.49221554 0.27420579 +H 11.53865660 8.54826380 6.68843460 0.51755271 0.07507982 -1.08768400 +H 8.78938840 11.79874080 6.70894980 -2.39836002 -0.99589402 -3.29719929 +O 9.76914040 8.58511900 12.40986460 5.77309215 -2.51911942 3.41657941 +O 9.88493420 10.97473780 11.04191700 5.75210119 0.80564326 -2.38994913 +O 9.33616980 11.97765800 7.40760120 2.83370045 0.97618124 3.63281579 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=5.0 energy=-139.75241954 stress="-0.0008419403906458502 0.00018174704100637942 -2.918157673319109e-05 0.00018174704100637942 0.0003483566248278637 1.4105754450914031e-05 -2.918157673319109e-05 1.4105754450914031e-05 -0.00305283630187896" free_energy=-139.75241954 pbc="T T T" +C 10.96186880 10.60701360 11.73486700 1.25139610 -2.87853268 2.43876715 +C 11.02074280 9.03550200 11.67513640 -1.54574164 3.22086200 5.89274765 +C 8.66974120 10.60536040 11.86650840 1.27209069 -2.54678626 -4.71699270 +C 8.67688160 9.05758040 11.75357560 0.81363520 1.96883318 0.75991145 +C 9.51119900 10.13473540 7.08031360 0.23390608 -1.72616080 7.31540136 +C 10.86845220 10.37490660 7.85873360 0.08354537 1.06018616 -7.84161659 +C 9.02469300 8.68861400 7.43878940 1.37859699 1.65253801 -3.72823866 +H 11.79726500 10.97062600 11.25625960 2.22267196 1.12958463 -1.51333011 +H 11.06868360 10.92010980 12.79344540 -0.09156557 -0.09598574 0.24516329 +H 8.63334920 10.91549440 12.81743780 0.04597872 1.34834095 3.97751215 +H 7.86481180 10.96647700 11.28203740 -1.21000660 0.71444653 -0.55954057 +H 11.06025120 8.74199460 10.75005180 0.11918281 -1.99076821 -5.68463956 +H 11.83855260 8.67024820 12.25605800 0.89634987 -0.37316261 0.44332814 +H 7.85630340 8.66738300 12.27433720 -1.55598193 -0.78522955 1.03112885 +H 8.60964640 8.73792180 10.74372280 -0.12206353 -0.21053750 -1.60558125 +H 8.81197020 10.82446780 7.55631560 -0.33163667 0.39319600 -0.19710453 +H 9.56664840 10.30469100 6.11146160 0.50181218 0.73238260 -4.82156187 +H 10.79382440 10.30938480 8.83148900 -0.63813351 -0.13397291 5.25362287 +H 11.58197700 9.63018720 7.46811680 0.19869325 -0.21190472 0.22654493 +H 8.94061260 8.49547440 8.42560560 -0.20225733 -0.38608308 3.60822066 +H 8.09048240 8.52905700 6.97621680 -1.51265007 -0.38087607 -0.62157251 +H 9.71158520 7.97235480 7.00134040 0.36634737 -0.47614029 -0.14234731 +H 11.47093940 11.82148880 6.62938040 0.30991972 0.15667944 -4.06734277 +O 9.83075940 8.54292540 12.35461040 1.09254765 -0.69688589 0.05469058 +O 9.86126540 11.09484100 11.16470000 -3.20427971 1.16884003 -0.75169698 +O 11.37891700 11.70355080 7.52279520 -0.37235739 -0.65286323 5.00452633 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=5.0 energy=-139.34135777 stress="-0.0020916003307592393 -0.00046884059488081127 0.00021797504436534592 -0.00046884059488081127 -0.0008976381700551151 -0.0004869980624298472 0.00021797504436534592 -0.0004869980624298472 -0.0023361421277830695" free_energy=-139.34135777 pbc="T T T" +C 11.05967020 10.61958340 12.15008060 -1.65301075 -3.47890251 -3.54524504 +C 11.05062640 9.06040760 12.28864460 -3.31028721 3.76248579 3.51238173 +C 8.74367680 10.60505920 11.79889120 -2.03997084 -1.59378383 0.00921245 +C 8.65346720 9.08654460 12.07012220 4.28211601 3.17534335 -3.14354050 +C 10.67886940 9.74044060 7.19026700 -2.06290188 -0.85576943 2.35683045 +C 9.58387960 10.78762600 7.13993620 5.36635563 1.38279364 1.47414499 +C 10.51016340 8.84897700 8.45933720 -0.39232629 -1.61540199 -6.82586099 +H 11.93905060 10.88341320 11.64951240 1.54178566 0.82805773 -1.07433928 +H 10.98687460 11.10876720 13.03076600 -0.37065956 1.53500834 3.36586162 +H 8.56389800 11.11543420 12.70871140 -0.47251092 0.83717089 1.64551673 +H 7.97890120 10.89687140 11.08936940 -0.51961585 0.20676013 -0.43810106 +H 11.20283780 8.56204880 11.42886840 0.53929965 -1.78496487 -3.40328928 +H 11.73965940 8.81899500 13.04239120 1.12402414 -0.81982518 1.21297598 +H 7.82670660 8.83279220 12.51259560 -5.01531231 -1.49648109 2.63964779 +H 8.77696220 8.59121660 11.13691680 -0.33627829 -0.77242244 -1.55521245 +H 10.66201300 9.17939420 6.30996960 -0.20541376 -1.34719273 -1.68983129 +H 11.62868000 10.14411640 7.23565600 2.25452610 1.52042278 0.09825685 +H 8.68516720 10.39198560 7.07228840 -4.59772773 -2.13176008 -0.22639725 +H 9.68001200 11.38330220 8.04440120 -0.35161333 0.15805690 0.91077939 +H 9.62017900 8.29906120 8.34883860 -1.73195440 -0.76028249 0.06502837 +H 11.23618680 8.11585920 8.46842060 2.08470493 -1.67673162 0.20079736 +H 10.50108740 9.35167000 9.26675180 -0.05153162 3.86235147 5.98125193 +H 10.53931800 12.06058920 6.02340680 3.08927186 1.47819335 0.18750100 +O 9.70492840 8.72956280 12.86467860 3.04022111 -1.10712450 1.61799395 +O 9.93202040 10.98163740 11.27894500 3.20486260 0.70746900 -0.82356889 +O 9.74114080 11.61888080 6.06776280 -3.41605294 -0.01347061 -2.55279457 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=5.0 energy=-140.05954517 stress="-0.002152432194571691 -0.00015679584057003861 -7.332434419205327e-05 -0.00015679584057003861 -0.0006912639752831925 0.0004858979902049012 -7.332434419205327e-05 0.0004858979902049012 -0.001527263310569461" free_energy=-140.05954517 pbc="T T T" +C 11.04827020 10.52143840 11.95962560 -0.84019494 0.91867767 -1.41119067 +C 11.09190980 9.05770140 11.71796180 -6.38649293 2.41254965 -3.26264467 +C 8.70184180 10.57189320 11.91896960 0.75393858 -1.44517172 1.82642065 +C 8.65370620 9.06698520 11.67082960 2.83994168 3.24303127 -1.39817338 +C 10.25836540 10.83106340 7.85781760 -0.61143930 -0.57532935 -0.83592531 +C 10.08591000 9.63284980 6.94301540 4.75686251 1.19634033 2.24844196 +C 11.61378020 11.29444260 8.01819640 3.32215015 0.32974881 0.16632958 +H 11.87827000 11.03640880 11.51660220 0.70683618 0.39096244 -0.61986730 +H 11.07854400 10.74615740 12.97773180 -0.01421726 0.29291805 2.33406481 +H 8.62805780 10.77229420 12.99924060 -0.07449013 -0.13866708 0.41842533 +H 7.92584880 11.04402440 11.46760240 -2.79945431 1.55927209 -1.54164471 +H 11.11330620 8.90444780 10.62214780 0.22357976 -0.23815014 -0.05074946 +H 11.83624240 8.61376960 12.16508420 3.93051262 -2.77370035 2.71098956 +H 7.85910440 8.62459720 12.09648020 -3.13735068 -1.70508092 1.66168256 +H 8.67272840 8.91705360 10.61683440 -0.44414290 -0.23477499 -1.72187462 +H 9.66268360 11.62989060 7.50278780 -1.06270101 1.13754082 -0.68424664 +H 9.87948780 10.61197300 8.80916040 -0.90314093 -0.61192694 1.87637914 +H 10.45130020 9.89575680 6.00778460 0.90647321 0.63502752 -2.31871008 +H 10.78610540 8.85314840 7.29942920 0.28728891 -0.35270903 0.20117025 +H 12.11648280 11.64502680 7.11186740 -0.15080101 0.00820854 -0.55932304 +H 11.76681460 12.11920520 8.70220500 -0.42213203 0.56196532 0.52134119 +H 12.32635480 10.54276740 8.40929780 -0.24118335 -0.32366215 -0.00941888 +H 8.47758320 8.99201940 7.60174860 -1.30383981 -0.71013418 2.48286242 +O 9.78857440 8.50722320 12.18702160 3.08246622 -1.82448756 1.56812027 +O 9.84138640 11.18034580 11.42121920 2.16674872 -0.44026677 -0.54516687 +O 8.87616320 9.21068800 6.79882620 -4.58521796 -1.31218135 -3.05729209 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=5.0 energy=-140.11913045 stress="-0.0013647293635505784 2.889465455867424e-05 -0.0005201740427243663 2.889465455867424e-05 -0.0011530718873413236 -0.0008865874720420837 -0.0005201740427243663 -0.0008865874720420837 -0.0017864683161902747" free_energy=-140.11913045 pbc="T T T" +C 11.03924940 10.58387980 11.92884760 0.38945952 -4.06063378 -6.46883460 +C 11.05073960 8.99733440 11.97009300 -0.10054559 3.06475160 3.94124659 +C 8.67330860 10.47330580 11.85905360 3.14831627 -0.69751913 -0.48291249 +C 8.75058040 8.99454740 12.05859500 -0.28355341 1.10696077 -1.38904392 +C 9.67856660 10.71119740 6.75327220 5.56798727 1.74570815 0.73361064 +C 10.55473860 9.82926500 7.67686380 -1.42247425 1.79235036 0.35868738 +C 10.46114840 11.20810920 5.50983420 0.13216624 -2.91281042 3.13927581 +H 11.87154760 10.86818600 11.25582860 0.12756776 0.25527928 0.45116629 +H 11.07192000 11.02689820 12.80497640 0.18234398 2.13278964 4.76324606 +H 8.63860320 10.97102420 12.76333420 -0.04566037 1.20876789 2.55151460 +H 7.88249680 10.81293080 11.31144160 -2.41180114 0.66142944 -1.93808079 +H 11.08002900 8.55379720 11.04827960 0.07566590 -1.05523963 -2.83369942 +H 11.88533600 8.71761840 12.59901680 0.58541988 -0.46279368 0.15621264 +H 7.90098280 8.70374920 12.58340920 -1.68819499 -0.83285734 1.50009167 +H 8.65314140 8.54676140 11.08962320 0.13284393 -0.74377330 -1.17150318 +H 8.87800400 10.21292880 6.50474620 -4.58143803 -2.90145851 -1.52753646 +H 9.38988400 11.55288020 7.31285640 -0.63456364 1.46537595 1.00284154 +H 10.86370420 8.99835320 7.14510480 0.64371612 -2.22336765 -1.23060779 +H 11.45733480 10.35679500 7.94138860 0.73483680 0.61361998 0.33185213 +H 10.80810220 10.38133720 4.95794600 0.50390576 -1.38805055 -1.02354662 +H 9.89112220 11.76849300 4.92458620 -2.74497900 2.60788214 -2.75999421 +H 11.30222480 11.75441240 5.76917720 1.91146950 1.33176680 0.80215421 +H 9.83250900 10.03349620 9.45056760 -0.10829063 3.40648291 3.19362140 +O 9.89322320 8.60515720 12.71239520 0.99530336 -0.91848690 0.80763848 +O 9.88817080 10.95494420 11.17117520 -1.13870036 0.35177440 0.14759822 +O 9.86566220 9.37470820 8.83137480 0.02919915 -3.54794842 -3.05499816 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_1-propanol perturbation=5.0 energy=-140.07978559 stress="-0.0009547392716517163 -9.517080577786946e-05 -0.0003332952079486492 -9.517080577786946e-05 -0.000512412357877292 0.00037488162179029593 -0.0003332952079486492 0.00037488162179029593 -0.0025747512892431296" free_energy=-140.07978559 pbc="T T T" +C 10.93256380 10.66470940 11.68847980 1.12541006 -2.10638033 -1.18045061 +C 10.93918160 9.14020040 11.93792740 0.56190433 1.81079682 0.38955164 +C 8.56264380 10.56193280 11.63069620 2.44250847 -2.72468099 -2.85686306 +C 8.64801420 9.02736520 11.78994640 0.20351755 4.39748755 3.28328601 +C 10.83375260 9.73907460 7.89170060 2.42126131 4.57890620 -6.20625163 +C 9.68161220 10.56474220 7.25409300 -0.43322815 -1.47946360 2.87421744 +C 11.57286500 8.93045000 6.79292440 -1.98098090 -1.43844883 3.39893111 +H 11.77607540 10.97791200 11.05462780 0.27345404 -0.10382768 0.17225886 +H 10.94902780 11.17810720 12.59109520 0.25012617 1.20598930 2.30323703 +H 8.46666140 11.05347800 12.50736520 -0.26169872 1.57999368 3.40400259 +H 7.76414920 10.80142680 11.00229780 -1.33514883 0.71283950 -1.45263994 +H 11.06847780 8.64864740 11.01388360 0.08585099 -0.88866768 -1.72975538 +H 11.80606280 8.90404620 12.52763540 0.42266088 -0.43112406 0.87668144 +H 7.84726100 8.73484660 12.37525100 -2.19066014 -0.89448428 1.18767621 +H 8.65136840 8.55110980 10.92807340 0.04534181 -2.33654525 -4.69453383 +H 11.54548760 10.46915480 8.30242640 0.11198633 0.06686433 0.21978020 +H 10.52728840 9.17395600 8.60049140 -2.34795779 -4.00776222 4.93564716 +H 10.01841620 11.16442240 6.46050740 0.66840087 1.16129967 -1.25300113 +H 8.95160180 9.84734100 6.85938200 -0.30577599 -0.07994573 -0.19997637 +H 11.92280240 9.49709500 6.04605120 1.39706982 2.45713831 -2.96499770 +H 12.38086040 8.38577000 7.22818620 0.94145880 -0.56181314 0.41541052 +H 10.90010700 8.19891320 6.38480480 -0.56839779 -0.63352494 -0.45148878 +H 9.38682560 11.25496600 9.06436660 2.46013681 -0.86893316 4.94133315 +O 9.75422540 8.73842620 12.55950780 1.35570985 -1.07554580 1.54207679 +O 9.81635140 10.99666800 10.97619060 -2.99771045 0.85894613 -1.25333258 +O 9.02218820 11.37803720 8.25965460 -2.34523932 0.80088620 -5.70079913 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=5.0 energy=-155.35816631 stress="-0.00247769549777717 0.0005265612224317385 -0.00036563276008077925 0.0005265612224317385 -0.0006827833559659443 0.0005457999003651421 -0.00036563276008077925 0.0005457999003651421 -0.0026657322198768664" free_energy=-155.35816631 pbc="T T T" +C 11.73719340 10.40956060 12.07316700 2.78012895 -2.46152301 -0.47421542 +C 11.82280600 8.85565240 11.81716620 -5.61781264 4.30145267 -2.48450474 +C 9.49590860 10.35553120 12.37193140 -1.48577388 -1.29319363 1.13746931 +C 9.42089800 8.81266620 12.15746320 4.87610443 3.22017140 -1.72593908 +C 9.01925760 10.19099040 7.09271120 5.77674547 -5.18329236 4.64224258 +C 8.97814440 10.61979380 8.58582680 -0.51882235 2.04343352 -4.16872233 +C 8.72222280 8.65156960 6.99954800 -1.88832286 5.07013659 -1.70521041 +C 9.21283700 12.06884180 8.74795500 -0.80901121 -0.55685320 1.65596087 +H 12.52942000 10.86866840 11.51276780 0.62090608 0.59950843 -0.61187264 +H 11.97160380 10.54983360 13.09764140 0.18048211 0.33146227 1.80693516 +H 9.54079060 10.51250460 13.47216340 0.20783692 0.17953534 -0.02170921 +H 8.55202560 10.79183660 12.03305420 -0.06562856 0.32114922 -0.26243981 +H 11.67334800 8.71471280 10.73737740 0.33540419 -0.12816790 -0.50506451 +H 12.64701700 8.44786820 12.13298240 4.87608524 -2.32742852 1.92277903 +H 8.71200420 8.35442260 12.69589720 -2.56793821 -1.84924377 2.43222977 +H 9.26626920 8.66013120 11.11786260 -0.40069185 -0.40788888 -1.52949706 +H 8.43356400 10.72060620 6.54564020 -4.09630492 3.59535886 -3.75287302 +H 8.03787260 10.38652380 8.90848900 -2.95271333 -0.81609253 1.11448762 +H 9.63618080 10.09735100 9.12687700 2.84988022 -2.34266206 2.02703112 +H 9.29729020 8.09506320 7.56439280 3.23365352 -2.74154238 3.03668379 +H 7.72037720 8.52210480 7.23981420 -2.28843478 -0.48858064 0.78556784 +H 8.78336660 8.40050440 6.00252860 0.41500590 -0.97083397 -2.59003598 +H 8.54148460 12.67886420 8.25366220 -1.94677427 1.25082776 -1.41173205 +H 10.12734240 12.36071900 8.41801500 3.19276498 0.72280124 -1.14329081 +H 9.16743280 12.38910560 9.76725040 -0.04966421 0.10339528 1.18957596 +H 10.50864000 10.12477920 5.85037300 1.00319178 -3.47855363 -10.92943029 +O 10.74590560 8.27005860 12.47404940 -1.72438390 -1.50671648 1.49653874 +O 10.56601860 10.96426700 11.71983180 -2.02499225 1.00518899 -1.16928498 +O 10.42564760 10.37589220 6.64233080 -1.91092057 3.80815141 11.23832053 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=5.0 energy=-156.69067904 stress="-0.002010495414913497 6.301644818009318e-05 -0.00016618823826492328 6.301644818009318e-05 -0.0006842877656350832 0.0002390159268513026 -0.00016618823826492328 0.0002390159268513026 -0.0022938565088815956" free_energy=-156.69067904 pbc="T T T" +C 11.74207920 10.36420020 12.18082400 -1.68241913 -0.70297938 -1.47532338 +C 11.76104980 8.87822300 11.89071180 -3.90724289 1.98085751 -0.67159336 +C 9.44446700 10.35914680 12.45249520 -0.89134659 -3.67397299 0.11520474 +C 9.46865900 8.80585600 12.19331820 -1.87289782 3.23051426 0.48379333 +C 8.88535020 10.10162540 7.36208200 0.64413689 -1.49970701 -0.63228173 +C 9.78258080 10.66217500 8.43337780 -0.16336684 -4.43041786 -0.11196455 +C 8.68394580 8.54274620 7.39149420 0.98005177 2.58616504 -3.74998525 +C 9.85891300 12.06207620 8.55142960 -1.49450273 2.58185656 -1.18357898 +H 12.48640680 10.87301120 11.63221080 0.95228177 0.80068558 -0.99228383 +H 11.91534680 10.52924800 13.18507200 0.41413934 0.40274470 2.76131990 +H 9.47442620 10.48639140 13.47628920 0.18268260 0.37883373 3.10163851 +H 8.55218680 10.78115660 12.13586900 -2.15358133 0.86352715 -1.00046201 +H 11.65224180 8.74040400 10.82742620 -0.04298678 -0.24091680 -1.00390463 +H 12.60289940 8.43974140 12.21389920 3.23027277 -1.81830805 1.42660089 +H 8.67002560 8.35584180 12.71813460 -1.09221160 -0.76834811 1.05283059 +H 9.24314720 8.69336480 11.18592080 -0.38159330 -0.45987009 -2.77838819 +H 7.92824360 10.49732220 7.45987300 -2.28456415 1.16562862 0.44417692 +H 9.44022520 10.17886220 9.34558700 -0.21471160 -0.01065327 0.67469489 +H 10.74664180 10.16818440 8.27068380 0.55754672 0.11689257 -0.09385396 +H 9.63905380 8.12153900 7.22204540 1.38826625 -0.87533832 0.04187655 +H 8.26727220 8.22389680 8.24938060 -1.57887051 -1.22527925 3.23252906 +H 8.07751260 8.22973380 6.50832400 -0.01234190 0.20068772 0.47883700 +H 8.88441360 12.52399860 8.72156460 -0.46142849 0.09929522 0.04423392 +H 10.24407000 12.52392820 7.66927220 0.42101723 0.48088111 -1.01606699 +H 10.44444660 12.36683360 9.33282020 1.78110417 0.80016753 2.35661702 +H 8.89835420 10.26608640 5.41192360 -2.20397270 -1.24658497 -2.77833993 +O 10.62509300 8.25415060 12.54414400 3.52711672 -1.63394015 1.06698280 +O 10.45359720 10.96346380 11.84313900 3.71027883 1.63598259 -2.08845225 +O 9.40251520 10.55143040 6.11455960 2.64914329 1.26159638 2.29514293 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=5.0 energy=-155.267875 stress="-0.002773820602737883 0.0010285840703237405 -0.0005835036086927777 0.0010285840703237405 -0.0004913187783297855 -0.0006289184830926226 -0.0005835036086927777 -0.0006289184830926226 -0.0025134552443969857" free_energy=-155.267875 pbc="T T T" +C 11.69772480 10.61289480 11.77314980 1.65986337 -3.00204958 0.01187108 +C 11.82335620 9.03405780 11.70352300 -2.86180298 4.68959380 7.72186627 +C 9.49038000 10.53072680 11.95863300 -2.17225858 -2.98041262 0.70948273 +C 9.53427880 8.95094380 12.01370800 -2.93793042 3.11857745 0.38238268 +C 9.79535080 10.26692400 7.93506580 4.50759988 -1.55188804 -0.47743015 +C 8.50737960 10.80918940 8.00299900 -4.81462880 0.66984517 0.75661105 +C 10.89351660 11.35085340 7.68082940 -2.12275373 -5.49314980 -6.37221144 +C 7.34294480 9.78270460 8.37422640 2.11271694 4.72612855 3.10502275 +H 12.49403100 10.99079860 11.21203620 1.44600611 0.99015467 -1.38155255 +H 11.88007840 10.93287600 12.76878740 -0.02237766 0.33451416 1.68641131 +H 9.44053540 10.83287480 12.96228980 0.34291432 0.89143108 2.15480962 +H 8.55642040 10.82917900 11.55405120 -1.10784822 0.49352989 -0.99049394 +H 11.78873460 8.74033980 10.81102060 -0.50976285 -2.76311104 -7.62921891 +H 12.66313900 8.73931080 12.21650760 2.23315375 -0.90404011 1.21069629 +H 8.71734880 8.54709800 12.61630880 -0.35176921 0.13040958 0.35136555 +H 9.35915980 8.63054740 11.04817360 -0.40905777 -1.10028804 -2.88837581 +H 10.04925320 9.80470900 8.88981520 0.09757948 -0.30738655 0.51149642 +H 8.46163360 11.68920660 8.69174880 0.20234283 -0.58893806 -0.00438743 +H 8.20101520 11.23538700 7.07381900 -0.07517503 0.51540292 -1.33572621 +H 10.68080920 11.77703840 6.67821860 -0.02072318 0.24874068 0.33340261 +H 10.93853380 12.00563000 8.35706760 0.23124659 5.41971743 5.60873035 +H 11.81911600 10.86338080 7.55532020 1.58227434 -0.73672091 0.05976883 +H 7.54667780 9.47659100 9.38516380 0.18892484 -0.73245831 0.75433374 +H 7.30578280 9.02188500 7.75685760 -0.18968920 -3.97105055 -3.24561810 +H 6.41789640 10.30069340 8.46091320 -1.12758259 0.59557633 -0.30883877 +H 10.65280060 8.83041280 6.86059060 7.79057743 -3.13333506 -0.24501547 +O 10.67504920 8.53551060 12.51419980 4.74287470 -1.73694112 0.90005771 +O 10.52247740 11.05122060 11.27451600 -0.06236386 1.85353430 -2.26915627 +O 9.86789780 9.17775680 6.91687120 -8.35235052 4.32461379 0.88971606 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=5.0 energy=-156.39204936 stress="-0.0007358762602660493 -0.00021675845564803788 -0.00016960176953794182 -0.00021675845564803788 -0.001364914149669759 -7.35201590578596e-05 -0.00016960176953794182 -7.35201590578596e-05 -0.0022608468710467906" free_energy=-156.39204936 pbc="T T T" +C 11.55450700 10.40556440 11.89486160 -1.72410966 -3.96879404 -5.55991128 +C 11.62426480 8.86312460 12.05040140 -3.00911115 1.75355659 -0.46147636 +C 9.23391360 10.29458680 12.34245800 -0.79481452 -3.51295247 -5.75549637 +C 9.32358900 8.73760100 12.44140720 0.12464298 3.68997173 4.39884017 +C 9.88508720 10.65041860 7.90562960 1.76903370 3.06652942 -4.09173204 +C 9.09951380 10.51607760 6.54985120 0.47979554 2.11383190 1.73648219 +C 11.42601100 10.45193100 7.62952280 -3.76898461 -1.55997395 1.79138606 +C 7.63075800 10.83566460 6.70966480 3.07420926 2.35636847 -5.06188203 +H 12.21386800 10.69501900 11.08412000 0.55120595 0.29933408 -0.19855210 +H 11.74698060 10.88356200 12.72259800 1.05006848 2.75578294 4.86868206 +H 9.34245840 10.77781300 13.19184980 0.66943341 2.22231830 4.61699822 +H 8.27658820 10.53346760 11.88137440 -0.36920736 0.34450723 -0.11176613 +H 11.49649020 8.35679800 11.09234620 -0.14581947 0.00234489 -0.52141404 +H 12.53848300 8.61561600 12.41375340 2.89000617 -1.10916226 1.61873348 +H 8.67256320 8.45231120 13.26624360 -0.73355969 -0.35909524 -0.01811892 +H 9.11790600 8.24789660 11.58938360 -0.90738685 -1.75649151 -3.56892789 +H 9.79091160 11.72813300 8.16825320 -0.16938693 0.07841069 0.32110551 +H 9.59443880 11.12464640 5.77899680 -0.06677022 0.27848987 0.10803433 +H 9.23992640 9.54806600 6.25194080 0.25337167 -3.07377340 -0.96833172 +H 11.54744480 9.45808440 7.33757020 0.38170898 -2.06389989 -0.77183362 +H 11.82707520 11.06597980 6.95174640 1.40286099 2.70839296 -2.86874733 +H 11.91542100 10.55242560 8.53059760 1.41329997 0.39738882 2.35775068 +H 7.52137860 11.84070060 6.96656840 -0.28499921 2.06743789 0.69154944 +H 7.20711120 10.28009500 7.36549140 -2.94499943 -3.91998781 4.52527633 +H 7.13706540 10.73445600 5.74504320 -0.35660251 -0.20451255 -0.32931820 +H 9.69570500 10.10321060 9.67824580 0.41106310 0.25342299 1.41371756 +O 10.57606620 8.43898060 12.95941120 2.39527174 -0.83129251 0.02622722 +O 10.23514240 10.72923120 11.38066180 -0.04931157 0.42966292 0.57760959 +O 9.37234200 9.83877420 8.81860320 -1.54090879 -2.45781608 1.23511520 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=5.0 energy=-155.97551863 stress="-0.002132076554889647 -0.0001671697592655323 8.267104779862733e-05 -0.0001671697592655323 -0.001676307802231538 0.0004054559850434188 8.267104779862733e-05 0.0004054559850434188 -0.0011942293659513124" free_energy=-155.97551863 pbc="T T T" +C 11.93668540 10.46331940 12.28869540 -1.59645244 -0.76102295 -4.21693826 +C 11.88236040 8.97311700 11.85435820 1.12804168 2.77198207 -1.24452812 +C 9.63473060 10.36257060 12.69121780 -0.22574152 -1.59098269 0.17877881 +C 9.59208160 8.86101400 12.34922080 4.91707535 3.49774199 -0.77378457 +C 9.02637540 10.89326640 7.63880400 -1.36906018 -4.75989087 2.01453524 +C 10.09496320 9.74906720 7.48608180 -4.11453393 0.33619426 -4.50674560 +C 8.61221220 10.95316380 9.14263140 -1.48191997 -0.71375160 -4.53790919 +C 10.56981300 9.63219760 5.99628340 -3.27590191 2.81147687 2.97192597 +H 12.61646060 10.99491300 11.62766240 0.37551097 0.34570018 -0.00209899 +H 12.17700220 10.56368000 13.27787060 0.64473522 0.33459049 3.00553207 +H 9.77034240 10.45582760 13.75469840 0.22928799 0.14953734 1.13848269 +H 8.69762940 10.79849060 12.45450960 -1.28364299 0.69276632 -0.41680181 +H 11.70663600 8.87796840 10.76986560 0.11938085 0.35161672 -0.44870716 +H 12.81659180 8.52715020 12.07635140 1.44095766 -0.74099802 0.26153732 +H 8.94397900 8.36997280 12.89991280 -3.02768852 -2.73260501 3.13508578 +H 9.35054640 8.76402180 11.35267160 -0.66052568 -0.35234525 -2.81628417 +H 9.44093380 11.76775780 7.35258480 1.37481038 3.34827073 -1.23596794 +H 10.85344120 9.92407940 8.09799460 3.60996881 0.85145293 2.90835430 +H 9.61848360 8.81621580 7.73409240 -0.38726850 -0.65488051 0.47266850 +H 8.16444300 10.05851980 9.42939440 -0.72840379 -2.05863788 0.48642628 +H 9.37318680 11.16635880 9.72962700 3.93608565 1.10002456 2.96059019 +H 7.87968720 11.67092960 9.23860780 -1.86027585 2.09584863 0.43254244 +H 10.99263860 10.53631900 5.71133500 1.08000954 2.05385793 -0.68471959 +H 9.76640820 9.46365400 5.34815120 -1.59809137 -0.41943203 -1.00698728 +H 11.23044180 8.92654740 5.89593220 3.94834624 -4.25734022 -0.60473951 +H 7.24222840 11.13635340 6.95088720 -5.48698367 5.20877645 1.25587667 +O 10.94713440 8.32613880 12.53330240 -3.53746840 -2.39137138 2.40108400 +O 10.61857120 11.04394340 11.99218440 1.48767952 0.41814238 -0.21274781 +O 7.86444320 10.54876420 6.80756800 6.34206888 -4.93472145 -0.91446028 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=5.0 energy=-155.49806717 stress="-0.003187294474094975 0.0006067730969102405 -0.0011166645716666796 0.0006067730969102405 -0.001196426620582479 -0.00026298444536633703 -0.0011166645716666796 -0.00026298444536633703 -0.001305412058101104" free_energy=-155.49806717 pbc="T T T" +C 11.76981480 10.53197300 12.04996660 3.64895490 -1.79868684 0.63571582 +C 11.87278820 9.03989920 11.81663400 0.42520152 0.46020994 0.33856915 +C 9.58622700 10.37190520 12.74883760 -0.11697604 -2.36321829 -6.41444654 +C 9.65702460 8.83017680 12.42586840 -0.72683822 1.44321806 0.61954945 +C 8.93577220 10.71094200 7.68328500 -5.63105631 3.64374299 1.33466677 +C 10.14744400 10.06502960 7.58278100 4.00776799 -1.00954602 -2.93393145 +C 8.20053140 10.66114060 9.08387900 7.68533781 -4.24169427 -1.38495012 +C 10.82936960 10.14552640 6.13406400 3.16575331 4.21945539 8.63846665 +H 12.46960220 11.01921880 11.40505340 0.70394096 0.67032587 -0.85898243 +H 12.13558680 10.71193840 13.05564680 0.26606090 0.23476913 1.02223392 +H 9.77934240 10.54940100 13.69744160 1.15737414 1.06869472 4.88766360 +H 8.62983720 10.73501420 12.42097720 -0.72872364 0.45181777 -0.00799137 +H 11.65461440 8.81105220 10.80701080 -0.28103654 -0.22509140 -1.90295667 +H 12.83381180 8.60398480 12.05153180 0.75620408 0.09976165 0.15733859 +H 8.95333340 8.32748620 13.09973640 0.20520248 -0.38898416 0.25111366 +H 9.30790840 8.62787960 11.40201340 0.02112275 0.18290455 -0.30676567 +H 9.01756820 11.80443300 7.44273900 0.35159761 -0.13384997 0.10677705 +H 10.81828580 10.40096820 8.30795020 1.44410606 1.01344401 1.34515669 +H 10.07237800 9.05875260 7.78834300 -0.57455545 -2.84971408 0.59849106 +H 8.12127820 9.60141260 9.34169000 -0.33508127 -0.27965369 0.06275971 +H 8.89919800 11.05554320 9.78468660 0.60785534 0.65778931 1.04953832 +H 7.36765660 11.10406140 9.14083500 -6.66293692 3.61453618 0.07708158 +H 11.03148480 11.17117820 5.97918480 0.03977262 1.61292751 -0.58515966 +H 10.28329600 9.80000460 5.48704260 -5.91963576 -3.83787228 -7.07650447 +H 11.76729060 9.72674100 6.17094060 2.31621617 -1.55135051 0.06386475 +H 7.22204140 10.53716080 6.76282600 -4.07858416 2.04855283 0.35408167 +O 10.96629820 8.36597740 12.61619980 -0.87417656 -1.39597006 1.47928589 +O 10.56337480 11.01123960 11.84757020 -4.45924676 1.55467698 0.06873325 +O 8.04286620 10.17163800 6.73700800 3.58637901 -2.90119533 -1.61939921 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=5.0 energy=-156.72972355 stress="-0.0011965556887496933 5.000489269403775e-05 -0.0004116532855601634 5.000489269403775e-05 -0.0010830618968422786 -0.00014655665109053625 -0.0004116532855601634 -0.00014655665109053625 -0.0021058062052580415" free_energy=-156.72972355 pbc="T T T" +C 11.81612480 10.60685760 11.84601060 -0.50476974 0.37627660 -1.50674444 +C 11.82874180 9.13190740 11.85621960 1.16196050 -0.44691914 -0.90610164 +C 9.45579960 10.56337740 11.99434220 -0.91717465 -3.24290436 -4.49961254 +C 9.44860280 9.00717780 12.03099300 4.38951553 2.87919326 -0.84219510 +C 9.53438200 10.69362400 7.81524500 -2.16617201 3.11632092 -2.43806865 +C 8.55589000 9.76966800 7.19421240 -2.03343888 -2.03448296 -0.37682052 +C 10.32340580 11.46489360 6.72438060 -1.31535985 -0.95251964 2.54394934 +C 7.56957560 9.00478160 8.17451620 3.67928891 6.09535387 0.88678599 +H 12.61556420 10.99376040 11.20979940 0.05177673 0.27877238 -0.15272805 +H 11.90432300 10.99709580 12.82927160 0.13435926 0.59768995 1.37698861 +H 9.46370500 10.93078060 12.89797160 -0.08207546 2.09656586 5.39859038 +H 8.58313960 10.90298020 11.44633320 -0.57905116 0.22776305 -0.13016782 +H 11.81165860 8.69998800 10.85719900 0.25036810 0.13621917 -0.97434944 +H 12.70560720 8.72547140 12.34734300 0.77636640 0.02897479 0.21838013 +H 8.69279220 8.64612740 12.60009820 -2.16673660 -1.46904195 2.18348357 +H 9.41451740 8.65981560 11.03543320 -0.35434831 -0.67126218 -1.61363312 +H 8.94693520 11.44808860 8.37297140 -0.14439361 0.26183832 0.19219823 +H 7.92406760 10.24149200 6.44759380 -0.12794827 0.61099909 -0.33639309 +H 9.08052240 8.99198340 6.63571320 0.47201162 -0.24789353 -0.20162246 +H 10.86774580 10.79613980 6.18510520 1.82432981 -2.25052420 -1.73381019 +H 9.70704660 11.96284080 6.08327680 -2.02702730 1.60623083 -1.92928540 +H 10.97685400 12.14157920 7.15974460 1.46730970 1.55107734 1.10034104 +H 7.03760360 9.77848200 8.73233080 -0.52640462 0.16446672 0.10290252 +H 8.16360200 8.55194920 8.87779860 1.54935941 -1.61017016 1.92958915 +H 6.95594140 8.38056240 7.76382240 -3.73195742 -3.78044451 -2.81533908 +H 10.48591480 10.46927720 9.46473120 0.05750273 0.14493130 0.25827612 +O 10.79068900 8.61107020 12.54558480 -3.74032365 -1.28431332 2.16762506 +O 10.54624440 11.05549220 11.27555440 1.58938073 0.45015668 -0.86143513 +O 10.34067980 10.02742200 8.60661620 3.01365208 -2.63235416 2.95919654 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=5.0 energy=-156.58954815 stress="-0.0017422432357090602 2.9152285330863322e-05 0.0005578535839286665 2.9152285330863322e-05 -0.0008411368275534382 0.00015041708065847718 0.0005578535839286665 0.00015041708065847718 -0.0013787482549189871" free_energy=-156.58954815 pbc="T T T" +C 11.78942480 10.53202180 12.28570800 -4.09189539 -2.19909329 0.89078385 +C 11.75274540 8.99186740 12.26467120 -2.59163438 2.06035329 0.47523062 +C 9.48159700 10.56697040 12.08839660 -3.73038690 -1.80774245 0.84034819 +C 9.40917320 9.08545020 12.10208860 -0.64531490 -1.68641944 0.24834016 +C 8.74318960 10.07963680 7.70262960 0.89436599 3.72659591 -6.18847268 +C 10.11644440 9.72501240 7.18369300 -0.02757362 1.42329183 -0.02001501 +C 7.72306800 9.90506040 6.49009420 1.02333102 -2.98109962 4.95105068 +C 11.16892260 9.88934200 8.18181980 1.85428221 0.29076353 2.54157318 +H 12.60927260 10.89137620 11.83248700 3.01848315 1.55294099 -1.99186081 +H 11.74112760 10.87127760 13.30705220 0.02033067 0.31146685 0.92579028 +H 9.28768480 10.88439120 13.07446140 -0.27086603 0.79653157 2.13267293 +H 8.65339780 10.92935940 11.50725220 -0.76362843 0.46980823 -0.71457956 +H 11.87041780 8.64267960 11.28335260 0.16369314 -0.68229373 -1.95097153 +H 12.49958360 8.62268260 12.85998180 2.06257198 -1.20286661 1.76296816 +H 8.51517080 8.63425900 12.58268460 -0.00873985 0.57720143 -0.04711123 +H 9.43498840 8.66864620 11.10200260 -0.05633965 -0.07064697 -1.03607858 +H 8.51259740 9.56800940 8.53318580 -1.19186153 -2.09996209 3.34036648 +H 10.11735040 8.74098020 6.87978840 -0.20948423 -2.73892739 -0.87725902 +H 10.40769580 10.29445000 6.28802100 -0.50814242 0.29313352 -0.07374214 +H 7.94668640 10.38968300 5.64802980 1.25246104 2.13880304 -3.30635011 +H 7.63950080 8.83904640 6.34835960 0.01058673 -0.81305055 -0.57872839 +H 6.79803040 10.16077140 6.87846980 -2.37904924 0.93781317 0.54443829 +H 11.01558760 9.29191800 9.11187940 -0.25029269 0.04998128 -0.34542398 +H 11.28170060 10.91391020 8.56920240 -0.26051163 0.12334170 -0.16899906 +H 12.18638900 9.61005580 7.88197420 0.04669224 -0.16200972 -0.50845723 +H 8.00878340 11.81239660 8.15315120 -4.32826743 1.66044083 1.14869444 +O 10.48668220 8.51527920 12.80848820 1.50151153 -0.03059944 0.48349919 +O 10.59091280 11.02981200 11.59870800 5.40501204 1.92768176 -2.00485418 +O 8.83256680 11.51849200 7.94474600 4.06066658 -1.86543766 -0.47285292 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=5.0 energy=-156.33513176 stress="-0.001091890786127242 -3.4562980935491133e-06 0.0004934374024289844 -3.4562980935491133e-06 -0.00045433333663084745 -0.0001605654187311432 0.0004934374024289844 -0.0001605654187311432 -0.0020736930541035144" free_energy=-156.33513176 pbc="T T T" +C 11.69512420 10.41733400 11.94689620 0.09604156 4.34662088 -0.12697816 +C 11.70717420 9.00176720 11.75220440 -0.60472012 -1.09785785 -0.81370218 +C 9.34834600 10.48531480 12.19155960 1.34634316 -2.99008488 -4.81519312 +C 9.32321760 8.92365420 11.93387000 5.47650675 3.98407192 -1.35653797 +C 8.97164840 10.16380480 8.01663140 -5.04966089 1.13472089 -0.19946524 +C 10.27321340 9.75594240 7.55720980 0.54067737 0.04205356 3.31697006 +C 7.82053620 9.11827880 7.73510160 1.21995043 1.42038062 4.90712362 +C 11.31422200 10.71449480 7.89485700 2.89366062 0.98213187 1.10177112 +H 12.49581700 10.98882660 11.40854480 -0.27673746 -0.61867805 0.04134572 +H 11.81184880 10.73579340 12.99241780 0.02785860 -0.31589483 0.42374086 +H 9.35966780 10.69548340 13.16011420 0.11562692 1.03334862 4.64076814 +H 8.53640180 10.87089620 11.68170680 -2.28491819 1.13906638 -0.77518203 +H 11.70212780 8.78821860 10.68425060 -0.00951007 -0.26262001 -0.73443282 +H 12.58582580 8.57215100 12.17433320 1.02683573 -0.58712611 0.49345764 +H 8.60100820 8.49912440 12.43381320 -3.87904963 -2.67343611 2.91522697 +H 9.26269500 8.74830160 10.88093200 -0.34081419 -0.15118912 -1.18470397 +H 8.94264740 10.40805500 9.06783140 0.33668165 -0.08941227 0.88758594 +H 10.48893520 8.81378300 8.03145260 0.11985403 -0.89920417 0.34439595 +H 10.23403380 9.59808120 6.58351460 -0.10686205 -0.89183310 -4.96727001 +H 7.75123460 8.90696800 6.76762040 -0.30614866 -0.94846538 -4.41166236 +H 8.05828800 8.22556500 8.31608000 0.03405517 -0.52258507 0.00778843 +H 6.85107640 9.46309720 8.13195480 0.12528849 0.19708408 -0.14297571 +H 11.40514420 10.95427500 8.97485160 -0.29645855 -0.30655828 -0.12116956 +H 11.19674580 11.66981540 7.43613020 -0.44014553 0.99556036 -0.66279423 +H 12.34412480 10.40534620 7.59503960 -0.41698556 -0.18846313 0.01979821 +H 7.76588120 11.74323460 7.66177500 -6.74254250 2.36056266 3.15012645 +O 10.61148220 8.39910360 12.38070080 -1.46340095 -1.02210580 0.78880351 +O 10.45361880 11.06724460 11.47983100 0.76173985 -0.81574102 0.51109452 +O 8.51216740 11.43049120 7.35594020 8.09683402 -3.25434663 -3.23792978 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_2-butanol perturbation=5.0 energy=-156.08720026 stress="-0.0018844990563477333 -0.00032703350129923456 0.0001412115599883306 -0.00032703350129923456 -0.00043254672487603936 0.00044827529666571954 0.0001412115599883306 0.00044827529666571954 -0.0030211664539100984" free_energy=-156.08720026 pbc="T T T" +C 11.77849140 10.49320300 11.94680920 -3.56376627 -0.21797716 0.66087950 +C 11.77955420 9.06679440 11.73217280 -0.22895610 -3.15874672 -1.04916235 +C 9.37977780 10.44685780 12.12823820 3.28689471 -3.70478313 1.98928596 +C 9.46855980 8.91471080 11.93207560 -0.56398367 1.16071407 2.09181988 +C 9.72421140 10.66062080 7.91127020 -3.22905622 1.49962039 4.94710693 +C 8.39281420 9.82808720 8.06381740 5.97739017 -2.69771526 2.54742750 +C 9.50561640 12.15110520 8.38609000 -2.19531195 -4.64787964 -0.62056842 +C 8.74420700 8.29686700 7.84640300 -1.44378555 3.86028592 -1.10757472 +H 12.52365560 10.95441720 11.41879480 1.84686811 1.59568140 -1.69786380 +H 11.89381420 10.68615500 12.97895920 0.26024846 0.48701469 1.76178613 +H 9.45374620 10.62998160 13.17629800 -0.39119704 0.25703643 1.64022509 +H 8.55824680 10.86048020 11.74665800 -3.68274895 1.66087170 -1.74858860 +H 11.72939120 8.77626260 10.65129060 0.00732344 0.45751285 0.11709884 +H 12.64614000 8.54296760 12.11148400 0.78865602 0.04723914 0.32400985 +H 8.66181580 8.44411760 12.46863880 -0.45724202 -0.51074970 0.56012888 +H 9.32501740 8.72045840 10.93354480 -0.26091594 -0.65919685 -3.02480987 +H 10.46113920 10.26510880 8.58341040 0.78797537 -0.76986591 0.96064041 +H 8.11618040 9.89603160 9.07803900 -0.72314780 0.43826346 1.59236834 +H 7.69204620 10.19688240 7.47628020 -3.46654725 1.55041668 -3.09395302 +H 8.70052940 12.51762860 7.85719240 -1.96554485 1.18242679 -1.50058837 +H 9.25026060 12.16056240 9.38169000 -0.49668805 0.02002388 2.72095134 +H 10.30967760 12.69081220 8.24098240 4.43540647 2.95255275 -0.84033395 +H 9.46191900 7.90460340 8.45454780 2.19852878 -0.80838556 2.01996156 +H 9.02261180 8.20436280 6.84894140 0.88377624 -0.40542893 -2.10230096 +H 7.86980340 7.77726080 7.93886360 -2.55911558 -1.82159557 0.47576547 +H 10.83412220 11.11870280 6.46517400 0.87969578 0.58931596 -0.27768257 +O 10.69172160 8.36505760 12.37812780 0.18181816 0.64119996 0.30377469 +O 10.46742180 11.01815860 11.54139620 2.75970317 1.93241299 -1.93173860 +O 10.08226720 10.57445440 6.67335740 0.93372238 -0.93026463 -5.71806513 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=5.0 energy=-91.16320326 stress="-0.00020346600728528123 -7.393219852431391e-05 3.350202424823699e-05 -7.393219852431391e-05 -0.0002429072394063984 -0.00018719957968818716 3.350202424823699e-05 -0.00018719957968818716 -0.002148922512850588" free_energy=-91.16320326 pbc="T T T" +C 11.15167200 10.95136160 9.53445200 -1.94649523 -2.62337673 -7.70078148 +C 11.17970240 9.47302080 9.38931800 -0.68719716 -0.88827165 1.42952005 +C 8.80111060 10.89370060 9.68889540 0.64957114 -2.47534107 -5.83413977 +C 8.80467200 9.33091320 9.46345620 2.70310812 3.05247282 4.80358686 +H 11.89763700 11.32381700 8.89594380 1.53034660 0.93110381 -0.78092584 +H 11.24693020 11.23191960 10.43082600 0.66035179 2.43842359 7.39627541 +H 8.81539600 11.19023880 10.65089460 0.15224408 0.88272408 3.68226978 +H 7.93842220 11.23845560 9.14761620 -0.80740468 0.66493648 -0.11952223 +H 11.14022380 9.08722860 8.40317240 0.07295529 0.08455016 -1.72906860 +H 12.03080000 9.02328660 9.84426040 1.23074708 -0.31236187 0.62652972 +H 8.07388420 8.95858200 10.09993020 -1.76005521 -1.22230086 1.09090608 +H 8.73168460 9.01215960 8.51149020 -0.25992495 -0.89437913 -3.66066017 +H 10.16869560 9.40420980 11.93323200 -0.25458423 -2.09567097 -3.74362556 +H 10.25943580 9.35379160 13.34307100 0.21930164 -2.27566712 3.39990170 +O 10.07435500 8.85064800 10.08087360 -1.01695985 -0.01283190 -0.51419895 +O 9.92915100 11.41699100 8.90759460 -0.50572854 0.35226276 1.30423997 +O 10.21627760 9.95291960 12.66171240 0.01972411 4.39372759 0.34969302 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=5.0 energy=-91.77871492 stress="-0.0012665142741795775 0.0005468471506983559 -0.00036011607116817574 0.0005468471506983559 -0.0004026337805864955 -5.8842470159704385e-05 -0.00036011607116817574 -5.8842470159704385e-05 -0.0005423025331415446" free_energy=-91.77871492 pbc="T T T" +C 11.05026960 10.92018440 9.48200060 3.47325954 -0.39793827 2.56882019 +C 11.12309880 9.46877960 9.41119600 -0.28908895 -3.31554670 0.31069562 +C 8.82137300 10.92271500 9.49425040 -0.82343631 -2.09025103 1.01866297 +C 8.83876340 9.34412720 9.44987140 -3.38099456 2.68817140 -2.82672592 +H 11.94968880 11.29522040 9.01540920 0.52582003 0.52301043 -0.52279570 +H 11.17569140 11.16573380 10.56459800 -0.27038205 0.32931212 0.04894969 +H 8.71092160 11.19111000 10.54710420 0.27518974 0.37295366 0.67840055 +H 7.95478380 11.30809280 9.01059960 -0.82043943 0.40445862 -0.86367319 +H 11.15698940 9.08487840 8.39435280 -0.07137507 0.04336220 -0.77960341 +H 11.95341320 8.94326600 9.92593820 -0.06375916 0.73070480 0.10918877 +H 7.94148740 8.96980060 9.91561640 -0.62198630 -0.29527582 0.60080102 +H 8.71491160 9.08682920 8.35903800 0.27875673 -0.10958727 0.18505990 +H 9.75943440 10.17462600 12.94205500 -3.22643115 3.49864392 0.99185425 +H 10.15763460 9.19040040 11.92463720 -0.76574369 -1.19999856 -3.02802285 +O 9.91433620 8.83077340 10.00189440 3.83848070 -1.05859316 1.57563971 +O 9.96723700 11.43736160 8.92940420 -2.04489223 2.18026149 -2.14977991 +O 10.35192120 9.52805060 12.75926320 3.98702218 -2.30368783 2.08252831 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=5.0 energy=-91.29479674 stress="-0.0010876168753042386 -8.16898388734746e-05 -7.820790066043636e-05 -8.16898388734746e-05 4.791585958960462e-05 -1.8693968948969453e-05 -7.820790066043636e-05 -1.8693968948969453e-05 -0.0015250980686386008" free_energy=-91.29479674 pbc="T T T" +C 11.18530740 10.86206320 9.53786040 -4.67936232 -2.61904734 2.32876919 +C 11.07851280 9.29704940 9.48107360 2.64422648 1.42170112 -2.02493730 +C 8.84460260 10.87390560 9.50897980 -2.60232393 -2.96762204 1.18672777 +C 8.83359900 9.31640480 9.42651600 -4.32234121 3.03653490 0.15138299 +H 11.98732200 11.26217400 9.07157200 2.56594502 1.30258669 -1.92993745 +H 11.18133480 11.11681980 10.60734220 0.14511422 0.31336322 0.24128473 +H 8.73447860 11.12718680 10.53307800 -0.08803473 0.47411531 1.93843754 +H 7.98413480 11.27425460 9.02401580 -1.02085973 0.41050882 -0.79738528 +H 11.20582000 9.03847260 8.38410160 -0.35469205 -0.09416176 0.53841913 +H 11.98802940 8.89362220 9.96931760 -0.59754516 -0.27433697 0.32405715 +H 7.93226660 8.90346520 9.90809480 -0.07666794 0.08151317 0.15041970 +H 8.76236320 9.07692600 8.42442220 -0.14289732 -0.76458446 -2.95352892 +H 9.43723040 9.51117400 13.20556720 -0.03757149 0.12694449 0.42130441 +H 10.01244760 9.13446860 11.94453220 -1.96608335 -2.60387329 -7.22493349 +O 9.89158720 8.79959680 9.98485640 3.72123572 -2.50634134 3.05317486 +O 9.92670860 11.37449640 8.97204140 4.78828228 2.20390599 -2.30677073 +O 10.27114000 9.41488140 12.72557180 2.02357552 2.45879349 6.90351571 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=5.0 energy=-91.33989196 stress="-0.00047741201567282293 0.00011606219787875212 -0.00022060924832588845 0.00011606219787875212 7.364235532352615e-05 -0.0001805677577891168 -0.00022060924832588845 -0.0001805677577891168 -0.0018190074128935888" free_energy=-91.33989196 pbc="T T T" +C 11.17204440 10.95032920 9.41857160 -0.40351105 -2.04291165 2.51060517 +C 11.27044380 9.39853820 9.40957900 -4.50717077 3.39127757 -1.11255325 +C 8.80953400 10.87902460 9.64924720 2.11418899 -3.69463502 -7.55400837 +C 8.84153080 9.33319880 9.48327080 2.19436276 2.66812325 5.08948083 +H 11.92897820 11.35653740 8.85253720 2.08391669 1.14656778 -1.45745227 +H 11.25856140 11.27509880 10.46878540 0.30009046 0.14125087 0.27663665 +H 8.81672460 11.18276340 10.55103660 0.25736664 2.04691539 6.94704882 +H 7.96250380 11.22001540 9.13891700 -1.48202937 0.96209355 -0.98763894 +H 11.17109960 9.11818960 8.41098640 0.33563170 -0.79804921 -2.35945996 +H 12.08449100 9.04050860 9.83614200 3.99780432 -1.74336784 2.17734425 +H 8.08913960 8.93270980 10.12473500 -0.75013763 -0.74311339 0.58878018 +H 8.75526340 9.00261860 8.54821460 -0.33589586 -1.20956244 -4.25026053 +H 10.40612240 9.49280020 13.40660020 0.30676393 -0.20433518 0.41415911 +H 10.04350380 9.37406600 11.93618240 0.54038522 -1.23432682 -2.14303282 +O 10.13140780 8.86503560 10.06571740 -1.30875711 -0.61170347 0.59359361 +O 9.98386280 11.40066260 8.90327980 -2.46789604 0.51040048 -0.42120890 +O 9.83051460 9.83936400 12.72136080 -0.87511288 1.41537612 1.68796641 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=5.0 energy=-91.9090119 stress="-0.00037529650114340255 7.886260376019588e-05 -0.0001661204929248709 7.886260376019588e-05 -0.00031420728742667225 4.135369293237911e-05 -0.0001661204929248709 4.135369293237911e-05 -0.001597075813478254" free_energy=-91.9090119 pbc="T T T" +C 11.16538040 10.91116280 9.48367920 -0.65255220 -1.87541878 -2.44899009 +C 11.15384040 9.38223340 9.33509480 -1.57062542 2.69668989 5.27530030 +C 8.85207680 10.92550520 9.63167400 -0.66700571 -0.07877555 0.80529892 +C 8.79667040 9.45426380 9.55399460 0.85362027 -1.12828137 1.13913171 +H 11.96088540 11.33616700 8.91013940 0.81772450 0.42802275 -0.60776838 +H 11.25742740 11.18814180 10.46059000 0.46402189 0.72465592 3.28017295 +H 8.84621580 11.19529960 10.68590700 0.14663906 0.39299152 0.68254905 +H 7.93919180 11.31766720 9.20345100 -0.36557558 0.50250671 -0.47602428 +H 11.12409220 9.10318300 8.40488380 -0.30322220 -1.62846959 -5.71182386 +H 11.98220180 8.99140900 9.81422140 2.04208390 -1.06071767 1.08268049 +H 8.01979680 8.97377660 10.12024880 -0.82263263 0.06601895 0.61666365 +H 8.69322520 9.10889960 8.57451680 -0.30690197 -0.48527548 -2.29944212 +H 10.12935000 9.32457160 11.86887640 -0.01021607 -0.17873843 -0.27053637 +H 10.10669840 9.22558340 13.38216080 -0.35545335 -3.04176358 3.40068219 +O 10.00593420 8.83227060 10.05839380 0.49476377 0.36162343 -0.09009530 +O 9.96569220 11.43362620 8.97085840 -0.15546376 1.11253888 -1.20776885 +O 10.17792440 9.82077180 12.71076840 0.39079550 3.19239241 -3.17003000 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=5.0 energy=-91.76729726 stress="-0.0005901758568464564 -0.00018520606663941655 0.00030102606275653876 -0.00018520606663941655 -0.0005744751471535142 0.00013752111167992398 0.00030102606275653876 0.00013752111167992398 -0.0013020436529390656" free_energy=-91.76729726 pbc="T T T" +C 11.14650400 10.79194400 9.51190780 -0.46712321 2.00218706 0.94268543 +C 11.08314480 9.31834240 9.38524940 2.62430163 0.42919769 -0.37771843 +C 8.79703280 10.79909900 9.54761860 1.13774584 0.63057554 -1.51229179 +C 8.75219420 9.32570200 9.40751460 4.49612780 2.39484246 -2.80530688 +H 11.96794340 11.30634360 9.01565600 0.51591533 -0.36637269 -0.33829623 +H 11.20580500 11.11478800 10.57688000 0.02288514 -0.30382335 0.01254665 +H 8.77479440 11.08178140 10.53867800 -0.00705598 0.58443541 2.84649432 +H 7.98099640 11.27422620 9.08670820 -1.43974730 0.65769741 -0.97025669 +H 11.17958580 9.10041660 8.33723220 -0.17469617 -0.51728883 -1.23026480 +H 12.01622520 8.90659440 9.84791540 -0.69713645 -0.15706135 0.12901816 +H 8.00418920 8.90786980 9.87074020 -4.34502667 -2.38541977 2.70157132 +H 8.75079400 9.09621640 8.35739780 -0.34340833 -0.39244279 -1.11933471 +H 10.03427460 9.15446280 11.81984760 -0.10396730 -1.24938044 -3.38161381 +H 9.78679280 9.00166540 13.19282500 -1.79688149 -3.01890267 3.70188833 +O 9.95060680 8.78407700 9.93038340 -0.63802582 -1.73725059 1.75995408 +O 9.97955840 11.42005080 8.95494960 -0.70026572 -0.84332484 -0.13018028 +O 10.12810400 9.60140340 12.62052860 1.91635869 4.27233176 -0.22889465 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=5.0 energy=-91.35789846 stress="-0.0009478712523227952 0.00014416906163857563 -0.00021338045728647298 0.00014416906163857563 -0.0004368527357804771 0.00010681032152032762 -0.00021338045728647298 0.00010681032152032762 -0.0017287325342551898" free_energy=-91.35789846 pbc="T T T" +C 11.19421760 10.90390640 9.48713660 -3.12039228 -3.37236460 0.37121021 +C 11.18984680 9.35318180 9.36926980 -3.48194019 2.79928097 0.36884251 +C 8.76829980 10.88566620 9.48531000 5.95203041 -1.12078218 2.83848406 +C 8.80277160 9.44926200 9.36416100 0.89077661 -2.20449599 -0.73600353 +H 11.98180240 11.32310700 9.01588940 2.79038741 1.51263603 -1.79515345 +H 11.18670540 11.12093280 10.49673600 0.38687972 0.71672200 2.77766544 +H 8.75751000 11.12759900 10.53817000 -0.19909048 0.43647470 0.90261374 +H 8.01083280 11.27831180 9.02514840 -4.41613026 2.63767971 -2.96820413 +H 11.19763340 9.11982880 8.36859080 0.11995690 -0.80272777 -2.88396977 +H 11.97423680 8.94374940 9.83856780 2.96589629 -1.78823120 2.08952860 +H 8.01295960 8.93702500 9.82479200 -1.73568690 -0.53786856 1.05391684 +H 8.76882860 9.09665560 8.34796200 -0.09293255 0.13390996 -1.28407282 +H 9.55644760 9.19372280 13.19239920 -3.00201815 -1.26910705 2.50615565 +H 10.06891840 9.11669080 11.80563060 -0.61784514 -1.37510341 -3.27178881 +O 9.95042300 8.80200260 9.92774560 1.25641265 0.54142015 0.54490572 +O 10.01170260 11.41703660 8.93660220 -1.31294829 1.06491320 -1.31552838 +O 10.22133240 9.46616180 12.64251160 3.61664426 2.62764404 0.80139812 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=5.0 energy=-91.48300429 stress="-0.0003789280108811335 0.0003146300685303322 -3.9443204438001e-05 0.0003146300685303322 -0.0005218749413422973 -0.0003680744384508248 -3.9443204438001e-05 -0.0003680744384508248 -0.0017073488992955853" free_energy=-91.48300429 pbc="T T T" +C 11.13663720 10.86511600 9.59430240 -0.37788932 -0.28487965 -6.49325965 +C 11.13940040 9.40566140 9.35698800 -0.30559499 -1.19565064 2.71564208 +C 8.80840300 10.86810520 9.51151800 -0.58603671 -2.67286916 0.20473580 +C 8.78233300 9.32785280 9.29332640 -0.45677114 1.93739549 4.91240731 +H 11.97701480 11.31243080 9.00968060 -0.33961778 0.00486233 0.43583928 +H 11.19431680 11.09314140 10.54662980 0.15227959 1.37221681 5.16994397 +H 8.72201280 11.09458780 10.55015960 -0.10595770 0.09370656 1.56554345 +H 7.98230040 11.27844020 9.04413760 -2.07488264 1.13738728 -1.23192273 +H 11.15962160 9.11840260 8.36141660 0.09077542 -0.26854081 -2.52215932 +H 11.99157840 8.89656840 9.84759980 -0.17246564 0.15910800 0.12241503 +H 7.94733840 8.89251200 9.86337680 -0.25720984 -0.01812641 -0.30496486 +H 8.75138060 9.09173240 8.32170240 -0.16195307 -1.01128984 -4.17291742 +H 10.04659660 9.19290300 11.86313100 -0.54640134 -1.27259710 -3.71163708 +H 9.77449880 10.17694340 12.85503220 -2.92138365 5.31142834 1.13594515 +O 9.92224340 8.79781800 9.93196940 1.55048168 -0.35993826 0.10514928 +O 9.91380780 11.41454020 8.96560900 3.05706505 1.16625224 -0.50894509 +O 10.20380680 9.41479320 12.73692220 3.45556210 -4.09846517 2.57818481 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=5.0 energy=-91.6033083 stress="-0.0013427204105161787 -0.00037085124841187544 0.0008654821771819479 -0.00037085124841187544 3.656762883654232e-05 0.00019956892133424396 0.0008654821771819479 0.00019956892133424396 -0.0009558272852810312" free_energy=-91.6033083 pbc="T T T" +C 11.17837920 10.90746320 9.48451440 -4.93133216 -2.61274753 2.43886792 +C 11.10711100 9.34626480 9.38113360 4.53006039 2.94186733 -1.59861318 +C 8.79563380 10.86625280 9.54937120 0.23122423 -2.65895811 -3.70049768 +C 8.82873060 9.32786960 9.36118920 1.73286999 1.93301582 -0.77418794 +H 11.95633240 11.32799880 9.01485620 2.89394013 1.66829701 -2.11895059 +H 11.17633800 11.14872780 10.56442420 0.20746904 0.18803279 0.03044401 +H 8.74824180 11.10005740 10.52250180 -0.26777408 0.98649235 4.22229104 +H 7.96284220 11.26504980 9.00636080 -1.01897911 0.35922598 -0.28151320 +H 11.22139480 9.10575600 8.33306040 -0.04363511 -0.29441651 -1.09062019 +H 12.00091400 8.95890580 9.86684300 0.39440621 -0.30528813 0.34160561 +H 8.03804880 8.90877420 9.84791480 -2.30025466 -1.57065525 1.67004098 +H 8.76768000 9.06034020 8.30534760 0.12142939 0.02626283 -0.49217260 +H 9.52355060 9.55441260 13.06611180 -4.61579969 2.03773039 1.99185790 +H 10.12471820 8.99324140 11.83222320 -0.02911784 -0.21171514 -0.68213961 +O 10.04760660 8.80578800 9.91710860 -4.05913824 -1.84785165 2.12939508 +O 9.90259460 11.41033900 8.93345240 2.51914007 1.21371926 -0.77978680 +O 10.28903060 9.21947400 12.75788280 4.63549145 -1.85301144 -1.30602076 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_h2o perturbation=5.0 energy=-91.76483022 stress="-0.0011471001299983518 -0.000556536719125742 0.0005888663008507183 -0.000556536719125742 -0.0004006238710932512 0.0004314675180161011 0.0005888663008507183 0.0004314675180161011 -0.0007967477826274871" free_energy=-91.76483022 pbc="T T T" +C 11.14015480 10.79019760 9.50322100 -1.16447446 2.78643988 1.22692629 +C 11.07450180 9.32762340 9.38343460 2.21908650 1.52085749 -2.76554096 +C 8.84568240 10.89053880 9.51682840 -3.88106653 -2.61521817 2.54696039 +C 8.81227800 9.34658740 9.38176860 -0.14967809 1.65448147 2.30142348 +H 11.96490200 11.30884420 9.01396520 0.18825996 -0.27217177 -0.45243183 +H 11.19286440 11.12821320 10.58332860 -0.09605890 -0.42905269 -0.50758346 +H 8.75926740 11.11665200 10.60121600 0.03058196 0.06065096 0.27236195 +H 7.95570920 11.30301820 9.05662840 -0.63763565 0.20994181 -0.36741927 +H 11.17625020 9.10354840 8.31096160 -0.19481168 -0.33872285 -0.51255698 +H 11.93793800 8.95344040 9.82354680 1.89893073 -1.12404378 1.15152316 +H 7.96133280 8.91477040 9.87274540 -0.55865073 -0.31685584 0.69268836 +H 8.73880760 9.10794920 8.39447400 0.00159984 -0.88233778 -3.39238900 +H 9.74449680 9.01337160 13.26274860 -1.76328555 -2.95573407 3.01306228 +H 10.02914680 9.17871320 11.78663920 -0.05995872 -0.19692142 -0.28312335 +O 9.99801520 8.78822920 9.93207140 -2.91045404 -1.90066264 1.95462074 +O 9.89574040 11.40999160 8.96634420 5.27618500 1.68143691 -2.18605809 +O 10.09470360 9.59046040 12.66731740 1.80143034 3.11791252 -2.69246371 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=5.0 energy=-132.38653733 stress="-0.0012991381805088939 -0.0004122532131758342 0.0002952527666792428 -0.0004122532131758342 -0.0013493999175449708 1.6625782485016775e-05 0.0002952527666792428 1.6625782485016775e-05 -0.0011736634560683263" free_energy=-132.38653733 pbc="T T T" +C 11.26930580 10.16230160 11.57642820 -4.14526720 -3.19810157 2.09121678 +C 11.23185060 8.64994180 11.18704680 1.36262059 2.26593896 -0.49178057 +C 8.94804000 9.88117720 12.01248880 0.27997116 -0.26742402 0.96288138 +C 8.92522900 8.43340900 11.61006560 4.34818119 3.96975502 -1.55017924 +C 9.54379340 11.73020000 8.37877000 -0.32797356 0.69666615 -6.25587468 +C 8.11046780 11.72099380 7.73437200 4.43645936 -6.51968361 -1.17568895 +H 11.90820600 10.72513720 11.05336520 2.48355768 2.22366695 -2.40112875 +H 11.48715840 10.22311240 12.63877820 0.18707082 0.16196010 0.67624420 +H 9.08397540 9.98626100 13.07643320 0.15796947 -0.23641353 1.17213354 +H 8.04995020 10.35168600 11.80067440 -2.36404080 0.95488324 -0.56127536 +H 11.15851180 8.62373440 10.11002860 -0.34434692 -0.19978596 -1.05299179 +H 12.22898120 8.25770760 11.40457820 0.01601014 -0.57251104 0.41300427 +H 8.29065300 7.88428800 12.11568640 -3.36466836 -2.95047064 2.68979551 +H 8.78377560 8.42637940 10.58043740 -0.96439366 -0.32848141 -2.52148858 +H 9.55310180 11.76568740 9.37170200 0.05523329 0.16410788 4.45285895 +H 10.13189960 12.54671400 7.90239520 -0.16494064 -0.13099117 0.61240490 +H 8.14649080 11.59842740 6.63806140 0.17315973 0.24594623 0.17228615 +H 7.60912240 10.81432180 8.10333360 -0.25761537 0.13810046 0.05737136 +H 7.63931220 12.51093960 7.99058900 -3.44738562 5.70802820 1.80942921 +N 10.39141000 10.48877560 7.99890540 -1.08000456 5.46507820 1.94151816 +O 10.23152140 7.95223140 11.81187720 0.49299486 -2.09231701 1.58502071 +O 9.89805240 10.68721580 11.38485800 1.88126602 0.24337150 -1.02944211 +O 11.57195440 10.60491440 8.08964640 4.38153298 0.71958011 0.24828930 +O 9.81590280 9.51751640 7.75494940 -3.79539059 -6.46090305 -1.84460439 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=5.0 energy=-132.09486711 stress="-0.0009557565003260346 0.0003421153778453637 -0.00030490758238381607 0.0003421153778453637 -0.0009392274549909599 0.0008571947700212005 -0.00030490758238381607 0.0008571947700212005 -0.002179428238227854" free_energy=-132.09486711 pbc="T T T" +C 11.57652820 9.74812180 12.04811560 -2.41703716 -0.33545443 -10.44776112 +C 11.49390400 8.30350520 11.45776260 -4.26258295 3.23861301 0.29340839 +C 9.16542820 9.85142840 12.18176180 3.32863852 -3.42376122 1.11061352 +C 9.14274800 8.43891340 11.69590380 -0.63382507 -1.17826766 0.12930610 +C 9.35925260 12.12847300 7.78994440 2.52274126 1.23851986 0.51051808 +C 10.20496360 12.57657000 8.98115940 0.27791412 0.50783286 -4.80067247 +H 12.36788520 10.27959020 11.47647460 -0.32026526 0.12239444 0.38523195 +H 11.73489520 9.73840640 12.96362820 1.33602314 0.02083769 8.88335722 +H 9.25968780 9.81046560 13.23451980 -0.41577629 0.02978642 2.00527255 +H 8.37783600 10.38437720 11.89967100 -3.71464297 2.40378234 -1.33991057 +H 11.39315700 8.32702100 10.38463740 0.04529412 0.21519875 -0.87621941 +H 12.28342260 7.77224160 11.73021760 3.66456053 -2.70551261 1.34730492 +H 8.32198560 7.87224980 12.13101760 -0.40453031 -0.15572079 0.31854401 +H 8.99857860 8.39511180 10.63502360 -0.13484816 0.20629884 -1.29004988 +H 9.62083540 12.60935400 6.86036260 0.24435862 0.40941445 -0.50392138 +H 8.36528560 12.31232740 7.94220760 -3.03837680 0.63629544 0.49350412 +H 9.98076420 12.11551560 9.81259340 -1.34879818 -2.69362978 4.56475374 +H 11.22624120 12.41431040 8.76897200 1.52425432 -0.30595909 -0.27764802 +H 10.08007360 13.59518080 9.09988220 -0.37891441 2.51513294 0.28703108 +N 9.43145300 10.72957200 7.52485240 -1.22182812 -1.18875927 -3.17330158 +O 10.30575740 7.67344540 12.00790900 0.70604956 0.16145379 0.30286947 +O 10.30088980 10.45314360 11.70543980 3.21477277 1.44993749 -0.81915184 +O 9.00125680 10.28871680 6.44127760 -0.58844579 0.99160152 -1.13047342 +O 9.85721340 9.96723900 8.32497600 2.01526450 -2.16003500 4.02739453 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=5.0 energy=-131.77949112 stress="-0.002146172778556126 0.0010244196106047687 7.746546690840342e-05 0.0010244196106047687 -0.0017220320370312074 0.0005710012167966845 7.746546690840342e-05 0.0005710012167966845 -0.0014216183474595363" free_energy=-131.77949112 pbc="T T T" +C 11.56591860 9.62382800 12.00111520 -1.95395348 -1.19394066 -2.99702567 +C 11.39484540 8.14935120 11.52264900 2.79408016 1.59968255 0.35742011 +C 9.17912160 9.76928400 12.06291980 3.16470011 -2.79999726 1.03858846 +C 9.06443840 8.28332700 11.64432560 3.24410217 2.09607166 -0.88057197 +C 10.54324480 11.03187280 8.43198600 -1.95872044 4.90921338 -1.02199771 +C 10.54985560 12.43006300 9.09676380 -3.45481049 -3.75873237 -2.67816620 +H 12.38356920 10.09468480 11.50744920 0.97896418 0.48564689 -0.47756766 +H 11.67405280 9.66056660 13.02467660 0.18015935 0.18723059 2.82188525 +H 9.21932680 9.79418040 13.14622660 -0.14809926 0.13973453 0.80971378 +H 8.40415560 10.31490540 11.72362500 -2.87918506 2.08122951 -1.33593095 +H 11.44103180 8.12291360 10.44476260 -0.12445091 0.11111814 -1.13090692 +H 12.28940380 7.58583080 11.86418580 -0.26632152 -0.09756154 0.09545155 +H 8.26605920 7.82036220 12.07934640 -2.25290285 -1.49690371 1.37651206 +H 8.99320600 8.26062200 10.56672600 -0.22759319 -0.17974751 -0.91376296 +H 10.65820560 10.29273200 9.08213280 0.30915589 -3.40296997 2.90901656 +H 11.26065360 11.00200000 7.69825580 1.95113722 -0.35429634 -2.00212663 +H 10.42484800 13.16829180 8.40701940 -0.05322720 2.28384507 -2.28661003 +H 9.71306540 12.48048360 9.70432860 -1.84255263 0.15095901 1.67738096 +H 11.34294820 12.55192000 9.63790880 4.99292499 0.75999977 3.26681040 +N 9.22162120 10.76872380 7.64463460 12.50528649 -8.64500981 3.08683068 +O 10.28214980 7.57035220 12.01296280 -2.68571541 -1.04447355 1.18450053 +O 10.38771460 10.35938180 11.56125060 0.19583675 0.08453591 0.10315603 +O 9.22695000 9.65592580 7.19054000 -0.15563656 -4.11722588 -1.80957937 +O 8.43640000 11.51474780 7.56043020 -12.31317831 12.20159162 -1.19302028 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=5.0 energy=-132.62387701 stress="-0.000920255164667049 -0.00028454650010581407 -0.00041122760839626903 -0.00028454650010581407 -0.0009054357435796632 -0.0001319694515916881 -0.00041122760839626903 -0.0001319694515916881 -0.0014686491610550905" free_energy=-132.62387701 pbc="T T T" +C 11.42150920 10.13697700 11.52762820 -1.02228893 -2.16357677 -8.29568565 +C 11.35938680 8.61440020 11.16931160 0.88686274 2.50750518 0.45200809 +C 9.10871240 9.94245940 11.93982060 0.78973588 4.97425529 -0.02972216 +C 9.09408020 8.58455120 11.69026300 1.44509329 -3.88241862 -0.52240776 +C 9.29539320 11.61459220 7.62926420 -0.70197956 0.46020114 1.45542891 +C 8.28490880 11.96957680 8.70604300 2.92881581 3.92869018 -1.95156856 +H 12.09416740 10.63282660 10.79310980 0.18414827 -0.14078004 0.50958254 +H 11.66370740 10.29204460 12.43710300 1.88406312 1.10696625 6.85638355 +H 9.26474260 10.18645940 12.96060680 0.36323026 0.10233189 1.68110584 +H 8.19263700 10.46309040 11.70105620 -0.68483306 0.13962957 -0.50565152 +H 11.19770000 8.46299140 10.13308320 -0.31169422 0.14284351 -1.68582496 +H 12.29083240 8.20287520 11.40633940 1.83702817 -1.04460246 0.53126215 +H 8.40718620 8.03966680 12.30063040 -0.63941959 -0.49298572 0.81177688 +H 8.83525340 8.37943360 10.68362260 -0.37315407 -0.32874098 -1.67315539 +H 10.05927180 12.32058040 7.48990940 1.06622313 1.36639285 -0.12833278 +H 8.83000940 11.42012040 6.72547340 -1.24866432 -0.26459117 -2.21424638 +H 7.59376720 11.28420280 8.79200080 -3.78437826 -3.80792265 0.49297085 +H 8.79545080 12.12591720 9.60473540 0.84800042 0.16397677 1.77863831 +H 7.82892700 12.92856580 8.42184940 -0.11158518 -0.00812138 -0.03028677 +N 9.96919940 10.40298840 7.93421900 2.07091174 -4.42416333 1.44731587 +O 10.41572720 7.99272460 11.92059360 -2.26576744 -1.15267583 1.56157925 +O 10.17155580 10.67206560 11.20177400 -2.13383690 0.25182652 0.24677986 +O 11.21864200 10.35201400 8.04255940 -0.37398243 1.25712471 -0.38932505 +O 9.32472400 9.33240580 8.13258860 -0.65252886 1.30883510 -0.39862515 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=5.0 energy=-131.92403294 stress="-0.0036614670279427916 8.779015257991212e-05 -0.0007681286782137023 8.779015257991212e-05 -0.000764880266064609 0.00020492877360553234 -0.0007681286782137023 0.00020492877360553234 -0.0009721321792988681" free_energy=-131.92403294 pbc="T T T" +C 11.52778320 10.02052500 11.54747260 1.88065950 -2.54215568 -1.51442516 +C 11.39326140 8.50019620 11.16030360 0.52736209 2.81394602 -0.56255658 +C 9.29580980 9.96435220 12.20678380 -0.01583775 0.89441129 -5.55156187 +C 9.19432420 8.59554360 11.70912640 -1.51815853 -1.27983505 -0.07196417 +C 9.10030140 11.60417660 7.80926800 0.06199652 3.32039328 0.56959581 +C 8.37280500 12.08412620 9.11127140 -1.76913054 0.05905354 -4.71151103 +H 12.27711700 10.54205900 10.93486120 0.09471564 -0.13656126 -0.20680457 +H 11.84810040 10.03941940 12.53580500 0.97439519 0.18531428 2.59163748 +H 9.49607060 10.01926860 13.17337520 1.13496754 0.35032523 4.75152830 +H 8.39073240 10.47248240 11.94300000 -0.77666168 0.74779064 0.02894342 +H 11.25649460 8.50798800 10.10030840 -0.61796000 -0.24630687 -1.40708401 +H 12.33255500 8.05688560 11.30085880 1.42102982 -1.28513108 0.79729469 +H 8.49209840 7.99196860 12.27119760 -0.80351998 -0.02318348 0.52298602 +H 8.90198900 8.47349500 10.67485560 -0.56913333 0.73899354 -0.93143851 +H 9.78084820 12.41858420 7.47876580 -0.06014947 -0.25612128 0.08010846 +H 8.39147560 11.46141140 7.01446340 -0.45449558 -0.58775835 -0.45879737 +H 7.67456740 11.34694540 9.35036200 -1.28655599 -1.50142546 0.77274076 +H 9.01681980 12.23948740 9.84749100 2.95767097 0.76498286 3.45376255 +H 7.77524200 12.99155480 8.88824480 0.41939357 -0.11634485 -0.03862064 +N 9.93904360 10.41166220 8.01590220 -15.48060927 0.73721905 -0.44216078 +O 10.35854640 7.90193340 11.84207500 2.11274242 -2.02815688 1.29074892 +O 10.35509920 10.63626640 11.40328540 -3.83306842 1.84480918 0.20640066 +O 11.02520700 10.47661600 8.03828800 17.11105460 0.86690934 0.32456466 +O 9.23264740 9.43357240 8.17981920 -1.51070731 -3.32116802 0.50661296 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=5.0 energy=-132.48030548 stress="-0.0013688899660169104 -0.0004860548206047072 -0.00038560455943459994 -0.0004860548206047072 -0.001666193080927024 0.0003316845116206055 -0.00038560455943459994 0.0003316845116206055 -0.0016894287089574789" free_energy=-132.48030548 pbc="T T T" +C 11.42324280 9.86404100 11.39864900 -1.77109630 -0.60474577 0.98846152 +C 11.44019020 8.38226580 11.09697280 -2.36631441 2.16837015 -0.08400690 +C 9.13821560 9.73023760 12.13887020 4.11707647 -4.07353756 -0.02591898 +C 9.24785280 8.20121860 11.83884460 -0.95337822 1.32535777 0.87100103 +C 8.67998600 11.02699600 8.48356360 3.02852235 0.99172785 4.13420762 +C 8.61914480 12.41791580 9.13347340 -1.26827624 -3.42068855 -0.67034527 +H 12.01271580 10.40925800 10.71418780 0.58441760 0.95724034 -1.12020696 +H 11.79383180 10.04620160 12.40484860 0.26207126 0.03898129 0.61261887 +H 9.45109480 9.85827620 13.12246400 0.30103688 0.32716928 2.67351211 +H 8.24040040 10.11628080 11.98693700 -4.38570688 1.69404334 -0.82934684 +H 11.14880140 8.22637100 10.08510600 -0.28279612 -0.19147952 -1.52210120 +H 12.35644400 7.99304740 11.25971200 3.42002826 -1.43420069 0.53014702 +H 8.58310960 7.67602940 12.51696640 0.03271970 -0.54515306 0.47049161 +H 8.85018400 8.06850260 10.86219160 -0.39101318 -0.38740056 -1.62045223 +H 8.16391060 10.93081040 7.65691680 -2.84670970 -0.40593763 -4.53250878 +H 8.38773520 10.27561860 9.17422860 -0.51616473 -0.91503291 0.80946712 +H 9.24915380 12.47413620 9.93621640 1.73427642 -0.04273750 2.43453866 +H 8.90076220 13.12260760 8.47771560 0.97688798 2.83615170 -2.65734101 +H 7.61942740 12.60081700 9.44644260 -1.21080486 0.18671140 0.36590145 +N 10.11845600 10.52390140 8.09871160 -4.25824610 7.96381875 2.70242197 +O 10.55657220 7.71211120 11.93692180 -0.56176097 -0.95645483 1.31927481 +O 10.04796620 10.37439000 11.34346940 2.00894823 1.67346319 -2.29202459 +O 10.24249840 9.43639200 7.80823660 1.13209411 -9.58129781 -2.57495560 +O 10.94755960 11.38607980 8.16205720 3.21418847 2.39563133 0.01716457 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=5.0 energy=-133.04422118 stress="-0.0008629430938204838 1.9772401861776064e-05 -0.0004625162734118458 1.9772401861776064e-05 -0.0013078900870202987 -0.000543449822383028 -0.0004625162734118458 -0.000543449822383028 -0.0011038211561949663" free_energy=-133.04422118 pbc="T T T" +C 11.08661320 10.25535660 11.20976480 -1.99864830 -2.69035166 -0.20534739 +C 11.31144420 8.72236880 11.13900360 -0.36932842 1.64791036 2.83437070 +C 8.82792140 9.76382500 11.80609620 0.45212519 4.34441812 -0.64930020 +C 9.06513300 8.39800560 11.75496620 0.75875118 -4.45213834 1.26019051 +C 9.18279720 10.82041560 7.55922100 0.24727772 3.22183931 3.75945726 +C 9.09887560 12.37598000 7.56077100 -0.38185058 -3.67944756 -2.28883571 +H 11.67150340 10.76125940 10.51968400 1.24832658 1.15093678 -1.61799266 +H 11.26915260 10.59038360 12.18189900 0.62648643 0.69951874 2.06425087 +H 8.96499520 10.18726460 12.77650900 0.25537202 0.32254969 1.37995938 +H 7.84925060 10.05834280 11.50264980 -1.20844057 0.07151149 -0.43001755 +H 11.18201920 8.38648120 10.17242600 -0.42537583 -0.97014554 -2.51340226 +H 12.29897380 8.51494780 11.49337800 0.98737038 -0.37934978 0.21286027 +H 8.46505620 7.80848800 12.48500480 -0.02712717 0.39336407 -0.10597168 +H 8.84257140 7.97887400 10.80631180 -0.42756400 -0.51406687 -1.60508773 +H 8.82438960 10.32766100 6.74309320 -1.18020663 -1.32605414 -2.50962882 +H 8.71745180 10.44621040 8.49591680 -0.19835488 -0.04863452 -0.37813321 +H 9.41641760 12.81417020 8.40599640 1.31205992 1.35410091 3.29272477 +H 9.61710040 12.74224860 6.72994600 1.14691641 0.77633725 -1.42252112 +H 8.10427500 12.59193260 7.39346840 -2.60261565 0.74102806 -0.25372843 +N 10.55158180 10.39771100 7.75487960 1.13643396 0.89342253 -0.31532569 +O 10.42078060 8.04110820 12.06892720 0.52175984 0.49532818 -0.40242432 +O 9.70781120 10.52653480 10.91088780 -0.41624947 -0.10964216 -0.31230334 +O 10.79636000 9.23286380 7.71771040 -0.47436253 -5.13197794 -0.28373514 +O 11.47426280 11.16573280 7.93433320 1.01724437 3.18954303 0.48994150 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=5.0 energy=-132.70313114 stress="-0.0012993810189044547 -0.000311749262544226 4.344032929730789e-05 -0.000311749262544226 -0.0007204753989130235 0.0001917045137299759 4.344032929730789e-05 0.0001917045137299759 -0.0015739127367498783" free_energy=-132.70313114 pbc="T T T" +C 11.55227960 10.03050280 11.45141040 -4.49712474 -3.14887137 2.91284485 +C 11.44105080 8.49360260 11.20201300 -2.03587226 2.07000958 1.28850617 +C 9.19574520 9.96094320 11.99501460 -0.40567654 0.38152906 -1.24140129 +C 9.10873620 8.50454040 11.62976120 1.00354592 1.83922009 5.32192267 +C 8.66750460 11.13404220 8.45198720 1.55086260 1.47676128 -3.03665891 +C 8.94657680 12.49361720 8.82780880 2.73189286 2.16401123 -1.28386421 +H 12.22461880 10.48244700 10.86560300 2.48400086 1.99978192 -2.52387002 +H 11.77043800 10.13481580 12.51255900 0.42223056 0.35545365 0.51144683 +H 9.37390400 10.13247940 13.02185020 0.26256696 -0.16340900 1.85793857 +H 8.28442940 10.50226540 11.75067380 -0.55077188 0.17998660 -0.19247728 +H 11.25025660 8.36549780 10.18819860 -0.37972305 -0.49418332 -2.39046068 +H 12.32633280 8.01221300 11.46655040 1.57099399 -1.15540622 0.77846813 +H 8.40662920 8.03740660 12.28272980 -1.07647539 -0.59241488 0.51550010 +H 8.86578440 8.39462680 10.69537220 -1.52444498 -0.76309597 -5.85253455 +H 8.02133660 11.07921420 7.61601500 -1.09634773 -0.19785743 -1.12328329 +H 8.30215640 10.59736600 9.18958820 -1.97682012 -2.86685116 3.75577068 +H 9.68386060 12.59374820 9.60256620 0.61075414 -0.27754096 0.67478226 +H 9.33073260 13.16183260 8.00284300 -0.25866719 -0.79125368 0.30388194 +H 8.12311700 12.99060660 9.17379080 -2.71943954 1.19540535 1.03407913 +N 9.86465660 10.41153740 8.00297920 -2.37757896 -3.94215311 0.19131395 +O 10.31193580 7.91861360 11.94983160 3.01663273 -0.95073828 0.06329401 +O 10.20434400 10.61753080 11.25960940 1.67589152 0.42427940 -1.11948053 +O 9.76534480 9.17384920 7.82527620 -1.03876370 -0.31300456 0.23470661 +O 10.88180740 10.95904540 7.82107940 4.60833394 3.57034178 -0.68042513 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=5.0 energy=-130.88875068 stress="-0.002168876174378889 0.0004773958501641869 -0.0001333461787086389 0.0004773958501641869 -0.0026495259916352915 -0.00012315268955895628 -0.0001333461787086389 -0.00012315268955895628 -0.001628072976559564" free_energy=-130.88875068 pbc="T T T" +C 11.28965620 10.03936920 11.24137460 -5.20741834 -3.84476147 4.23314141 +C 11.38230320 8.49936140 11.51899760 -0.59056541 3.22344098 3.77886740 +C 9.05337260 9.94105960 11.99628420 -3.27385780 -0.58355639 2.19820282 +C 9.14864620 8.52417420 12.27931300 -0.73116383 -2.16821083 1.69545381 +C 8.88669660 10.40947620 7.96060940 -0.94903509 2.36285659 2.05928488 +C 9.15303160 8.97789080 7.79664880 7.64384099 5.27102323 -0.41070867 +H 11.83094800 10.30850420 10.48308500 2.78364642 1.80774525 -4.85597671 +H 11.54794960 10.54509820 12.12649260 0.67214760 0.95024372 1.48604917 +H 9.23379980 10.45028600 12.89835000 0.42493497 1.25548448 1.98373813 +H 8.01244120 10.17000180 11.73664680 -0.33078743 0.17222987 -0.22386365 +H 11.18742940 7.97146300 10.68779420 -0.86034792 -2.19711085 -3.31281385 +H 12.35737680 8.30533120 11.90206980 1.01256038 -0.51363261 0.40126731 +H 8.55374260 8.12118300 13.12690660 -0.26194698 0.69226419 -0.08271236 +H 8.86893260 7.92232140 11.46575200 -0.97800080 -0.88504208 -2.01019915 +H 8.37255920 10.67474580 8.90537520 0.05553821 -0.35377542 0.01351796 +H 8.28236240 10.85818860 7.23971700 -1.32975106 0.60918684 -1.78192557 +H 9.77239520 8.87395880 6.92730160 0.30291012 -0.47842097 -0.98297523 +H 9.78183000 8.70876420 8.58503380 0.98630283 -0.97469053 1.66218673 +H 8.37701220 8.47511140 7.75450900 -7.62305369 -4.93095194 -0.41993792 +N 10.04983520 11.50198200 8.03163040 -0.88375868 -14.77385347 -0.59157009 +O 10.43049260 8.11734580 12.60633960 3.14856336 0.24501136 -0.48783343 +O 9.83729400 10.32803120 11.03375540 4.21005981 1.87015651 -4.79666984 +O 9.82113700 12.57083640 8.04322220 -3.79529011 15.27224245 0.26479268 +O 11.10757240 10.96639180 8.04270780 5.57447244 -2.02787891 0.18068417 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_nitroethane perturbation=5.0 energy=-132.57382679 stress="-0.0010288971818705496 -0.0001966823294691781 0.00019975228438934414 -0.0001966823294691781 -0.0013114256959703106 0.00044844962201560543 0.00019975228438934414 0.00044844962201560543 -0.001843105742315423" free_energy=-132.57382679 pbc="T T T" +C 11.43623240 9.71699740 12.19029520 1.88016689 -2.90012665 1.83917059 +C 11.27165560 8.20583660 11.95730760 -0.18889321 1.26641648 4.21459917 +C 9.16464520 10.07753780 11.75269060 2.52408147 -2.32493664 -4.40259587 +C 9.05936400 8.53118020 11.52121240 -2.10095011 2.60388190 0.25216198 +C 10.32497780 10.19887420 7.64141140 0.37048742 1.02796337 -1.39917770 +C 11.63211000 10.69994540 8.18436720 0.28470366 -0.77462709 -5.76342190 +H 12.43578820 10.00809300 11.93204680 1.10385677 0.26384320 -0.22781449 +H 11.29440320 9.93136280 13.23970500 0.02330230 0.02857478 1.21426286 +H 8.96547560 10.31599940 12.70065140 -0.80771692 1.16087591 4.17164525 +H 8.55348040 10.62533220 11.03506540 -0.02434251 0.15798607 -0.12073205 +H 11.49470540 7.98988640 11.00924220 0.99533848 -1.00059421 -4.37048297 +H 11.90947900 7.62824320 12.62556140 0.28702506 -0.14778799 0.20631157 +H 8.02922100 8.26195900 11.75219120 -0.32762041 -0.45405263 0.47288918 +H 9.13580460 8.36299920 10.48060880 0.45436134 -0.29921930 -1.87044994 +H 10.04239940 9.28692160 8.00166420 -0.57631471 -2.89695638 1.12262513 +H 10.20443680 10.13884100 6.53883760 0.63196563 0.10838864 0.16214471 +H 11.84023300 11.62418920 7.66375500 0.23994265 0.74494256 0.17243257 +H 11.64665640 10.78104200 9.16896020 0.06259345 0.35331883 4.68135597 +H 12.38415000 10.00022500 7.78404020 0.16584877 -0.06021487 0.44379951 +N 9.21018800 11.05217860 8.01063520 0.67953324 0.19024835 0.26610560 +O 9.95030040 7.81418120 12.25214060 0.37955903 -1.29552514 1.30812680 +O 10.60121640 10.40332720 11.45352560 -4.21469537 2.95666528 -2.76629995 +O 8.18140320 10.61869740 8.41808580 -3.96983675 -3.91704551 1.44931022 +O 9.32656560 12.23180100 7.95374540 2.12760382 5.20798105 -1.05596624 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=5.0 energy=-145.74566802 stress="-0.0010245204484262064 0.0004132925243094397 -0.0003734604364038415 0.0004132925243094397 -0.0002531994192983795 0.00048771780829620756 -0.0003734604364038415 0.00048771780829620756 -0.0019878434865749856" free_energy=-145.74566802 pbc="T T T" +C 11.39609660 11.12251900 8.50340280 -0.30693447 -0.98532667 -2.15886652 +C 11.43612600 9.65183620 8.00814640 -1.05471807 0.93188938 5.43300127 +C 8.98598520 11.11599520 8.38545220 4.86764204 -3.15874360 0.82192531 +C 9.08704320 9.60634040 7.94587460 -0.51814190 1.38495327 5.99336280 +C 9.70125820 10.03523000 13.11114580 -2.61388273 -0.67653351 -0.46877231 +C 9.63674960 9.01610240 12.01258840 -0.67821806 -0.57449697 0.36638771 +C 10.30835060 11.31929440 12.73627340 -0.06618425 -0.56262528 0.24636198 +H 12.24752380 11.66251920 8.08653440 0.27406421 0.28017662 -0.06659790 +H 11.40938580 11.19715000 9.56136420 0.06782714 -0.15835308 1.58062265 +H 8.96796460 11.17006300 9.46717520 -0.38754456 -0.05833472 0.71974172 +H 8.20642760 11.57742780 7.96027880 -2.95316009 2.11671770 -1.81840264 +H 11.51120300 9.57985700 7.01101380 0.18546196 -0.25540221 -4.09107560 +H 12.25170980 9.16049700 8.51541400 0.62671216 -0.49745349 0.10323529 +H 8.26404120 9.08423980 8.43698080 -0.49178455 -0.25211678 -0.20939594 +H 9.05710380 9.51811740 6.96332040 -0.08868515 -0.47333099 -5.01097596 +H 8.65552840 10.14415840 13.48517220 0.17216118 0.29740266 -0.10843746 +H 10.17244840 9.55082980 13.89414600 1.49720839 -0.82326030 2.16139958 +H 10.57915760 8.79465120 11.62525800 2.28633557 -0.27199348 -0.57770198 +H 9.15469080 9.39908680 11.17125800 -1.14905668 1.13013429 -1.71962751 +H 11.30150760 11.16393180 12.43148220 1.78117314 -0.13734603 -0.67648546 +H 9.78270860 11.78842020 11.95938300 -0.90008293 0.85335459 -1.43598035 +H 10.33498780 11.96984360 13.55508800 0.04612528 1.33665282 1.49465614 +H 8.09945400 7.79935900 12.53804020 -2.51046171 0.38171318 0.53554136 +H 9.46514320 7.23373080 12.95181180 1.21779344 -1.13892193 1.41607939 +N 9.01939240 7.72614940 12.23119480 0.90545878 0.17189950 -1.22736288 +O 10.23385680 8.98745340 8.52482900 0.87295641 0.30759667 -0.86247870 +O 10.24057940 11.75341720 7.97790660 -1.08206458 0.83174836 -0.44015402 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=5.0 energy=-145.302817 stress="-0.0014875138040711074 0.00021783907308903854 0.0009068078894289156 0.00021783907308903854 -0.000484797911738446 -0.0010323043967363328 0.0009068078894289156 -0.0010323043967363328 -0.0019878543031103006" free_energy=-145.302817 pbc="T T T" +C 11.40034960 11.32110560 8.06334320 -1.22712649 -4.96763838 -5.97701567 +C 11.41745400 9.79234800 8.30237640 -0.00206195 1.58571833 -0.05914998 +C 9.13543660 11.23712740 7.75293100 -3.39092473 -0.11081380 2.26178166 +C 9.08890500 9.80214460 8.07300780 0.32817803 -1.64042964 1.84443023 +C 9.33939700 8.58721980 12.63651640 -1.96404888 3.16570096 5.80237121 +C 9.98366560 10.01506760 12.81019120 1.17315151 -2.64322350 -4.71654185 +C 9.62538780 7.74621400 13.92485980 -1.93945344 -0.30931037 -2.47723147 +H 12.23858320 11.57143600 7.50142520 1.80746902 0.71448317 -1.10581037 +H 11.35658280 11.81497280 8.87933440 -0.61111588 3.65921054 6.02335396 +H 8.91960800 11.77186500 8.70839960 0.14272871 0.28019044 0.07032902 +H 8.28949400 11.46514400 7.11966160 -0.53473676 0.24690619 -0.65471191 +H 11.57666920 9.24672100 7.38585960 0.20316529 -0.26674256 -0.97343272 +H 12.20557040 9.55520060 8.97739460 1.00181936 -0.35118377 0.84049321 +H 8.20573340 9.42908340 8.61570920 -0.07771335 0.53721119 0.19369324 +H 9.12983420 9.18892860 7.21985420 0.18105543 -0.90028844 -1.89851966 +H 8.23821260 8.76925820 12.61946100 0.29116841 -0.22160036 -0.34139092 +H 9.63211320 8.14608280 11.79873940 1.44959977 -2.04920483 -3.83983750 +H 11.06459440 9.86538820 12.87389200 0.41416379 0.00201715 0.09045704 +H 9.70671180 10.47360140 13.65029260 -1.44589616 1.82933357 3.67304944 +H 10.63548700 7.59303460 14.00245540 2.97210517 -0.46794697 0.31907303 +H 9.28921440 8.17883360 14.82602960 -0.67667569 0.86692608 1.15807631 +H 9.16533580 6.76019200 13.82343400 -0.17050561 -0.26328656 0.09647183 +H 8.81657420 11.16707240 11.64919880 -3.00581125 1.02151647 0.04739786 +H 9.90147800 10.46914860 10.86636600 1.27774541 -2.87956086 -5.10870764 +N 9.74201460 10.90866780 11.65988560 1.63717640 1.94410996 5.28383613 +O 10.23073300 9.38755760 8.90042040 -1.58199499 -0.08310164 0.52476367 +O 10.26247980 11.61287040 7.17783700 3.74853886 1.30100763 -1.07722816 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=5.0 energy=-145.66969282 stress="-0.0017074073385455308 -3.182500564422167e-05 0.0004118441945997968 -3.182500564422167e-05 -0.0005518079708082082 0.00037624889926243023 0.0004118441945997968 0.00037624889926243023 -0.0018129527995169707" free_energy=-145.66969282 pbc="T T T" +C 11.42390500 11.12469600 8.49511080 -1.51327492 -1.00166294 -0.46948886 +C 11.56031280 9.61755920 8.47291240 -4.12156306 1.69773231 -2.82373677 +C 9.13936200 10.99432260 8.35199240 -2.89483938 -2.77977429 0.79416870 +C 9.17768520 9.43834960 8.34687640 1.75138086 1.66173539 0.29522200 +C 10.20662900 9.85335780 12.61845380 0.41513802 0.21873821 -0.09998867 +C 8.90520800 9.14877880 12.10993660 1.31786474 2.92973457 1.43662916 +C 10.10465480 11.32804680 13.10591460 -4.64314507 -3.39697267 -2.10951391 +H 12.23073620 11.57734700 8.01729560 1.55848201 1.00205453 -1.14404976 +H 11.38714640 11.47376260 9.49294060 -0.10237609 0.50562545 1.69046785 +H 8.98016640 11.28717900 9.36204720 -0.17353310 0.52449675 1.71827776 +H 8.25620820 11.30537040 7.81501680 -0.59042967 0.31962670 -0.57851444 +H 11.67488060 9.29182920 7.43087500 0.15662608 -0.12957997 -0.37197868 +H 12.32689800 9.30823380 9.01089240 3.83208660 -1.54969767 2.72631066 +H 8.35797820 8.98405300 8.84588820 -0.92124413 -0.45143330 0.72513925 +H 9.21772200 9.12021680 7.33173460 -0.00466947 -0.58687843 -1.39263842 +H 10.63060780 9.26171300 13.42321560 0.25177115 -0.44848411 0.47926151 +H 10.93783720 9.81023960 11.80575360 0.24959482 -0.04155883 -0.28768207 +H 8.49456380 9.84237380 11.43481920 -0.80862152 1.05584808 -1.60418127 +H 8.23306920 9.22035240 12.92340580 -1.19132212 -0.43210935 1.29242979 +H 9.70785440 11.91293140 12.30184640 -0.27772257 0.75372277 -0.84235809 +H 9.35941560 11.37991000 13.87711740 -0.52216184 0.14349000 0.87253922 +H 10.94662000 11.71879060 13.41236000 4.72803799 1.93376858 1.69781126 +H 9.27926920 7.27177620 12.24524760 0.86086697 -2.50961524 2.25021684 +H 9.61840740 7.87432660 10.88648160 4.04625401 -0.21627881 -4.79678629 +N 9.00261600 7.88551860 11.56676640 -4.41261115 0.03801326 1.68224697 +O 10.39034940 9.01496100 9.01256560 -0.52736963 -0.56994268 0.51918238 +O 10.21340400 11.55579920 7.82468920 3.53678048 1.32940168 -1.65898616 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=5.0 energy=-145.5697401 stress="-0.0008435425423479005 5.451227964891298e-06 0.00034200527138287406 5.451227964891298e-06 -0.0015758022912226485 0.00021025905360658225 0.00034200527138287406 0.00021025905360658225 -0.0014648253192136456" free_energy=-145.5697401 pbc="T T T" +C 11.38025400 11.07514040 8.58245880 -0.47669692 -0.85085923 -4.45545966 +C 11.38297100 9.57241000 8.14442040 0.81626296 1.96751944 4.48729707 +C 9.04053120 11.01538560 8.37895720 -0.03699819 4.12591811 2.51920042 +C 9.03569780 9.67109840 8.05690880 0.54803887 -4.86577689 -0.41574364 +C 10.25431100 9.87515400 12.30338040 2.22784763 0.16714883 0.01157877 +C 9.02136460 9.07623740 12.62869700 2.15538457 1.10665380 1.54417265 +C 11.29948600 10.20986540 13.42576440 -3.85873723 -2.82529560 -0.32535710 +H 12.25299400 11.55174740 8.13153520 0.10209849 0.41572199 -0.02076351 +H 11.36841160 11.20525220 9.60060020 -0.13012283 0.18662954 2.87493873 +H 8.94227300 11.20759940 9.47364000 -0.15041224 -0.39878466 0.10586813 +H 8.26230700 11.59638800 7.94852760 -1.38086791 0.34598467 -0.72150301 +H 11.50099820 9.45229260 7.14594800 0.49282567 -0.22758305 -3.65592148 +H 12.17977300 9.07887640 8.70896480 0.49877452 -0.19520717 -0.16675186 +H 8.15182500 9.12214480 8.42779880 0.17465900 0.04908372 0.13830388 +H 9.06564020 9.51568100 6.98327760 0.04567679 -0.09750805 -0.76304312 +H 10.81345540 9.39214100 11.50648580 0.22343341 -0.61189636 -0.44817356 +H 10.01399260 10.79620020 11.85415840 -0.83582033 1.69806034 -0.73030325 +H 8.53326640 9.62172360 13.38873600 -1.26094091 0.84592845 1.16534248 +H 9.37813920 8.23231760 13.14226680 0.43775159 -1.91494480 0.82731927 +H 10.80687580 10.72684880 14.19333320 -0.78931849 1.12110413 1.44603856 +H 11.60603340 9.28340560 13.85831460 0.59408115 -0.99688576 0.51920691 +H 12.10584540 10.72850020 13.12983100 2.99812466 2.00104183 -1.47430960 +H 8.68797740 8.34002680 10.83367760 0.28679791 -0.49140882 -0.48189298 +H 7.75571080 9.49963220 11.24759860 -2.39216932 3.91088568 -1.80069885 +N 8.16933560 8.73979900 11.60229840 0.25108274 -3.99598305 -0.24373637 +O 10.23480940 8.98788000 8.62052940 -2.86578130 -0.74380738 0.14719554 +O 10.18834100 11.69546180 7.96730980 2.32502571 0.27426027 -0.08280444 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=5.0 energy=-144.84118138 stress="-0.0013176622056473837 -0.00013508454510585254 -2.1631354215301757e-05 -0.00013508454510585254 -0.0006979313176106983 9.878386561462427e-06 -2.1631354215301757e-05 9.878386561462427e-06 -0.0027444553820816808" free_energy=-144.84118138 pbc="T T T" +C 11.38376580 11.14679820 7.98994860 -3.18203026 -2.86379494 -3.06108445 +C 11.40883680 9.61101260 7.85171400 -4.12864561 3.30793306 -1.49392958 +C 9.05681640 11.12866160 8.31895080 -1.18882096 -2.66965514 -1.26265209 +C 8.98138780 9.56001160 8.19445420 7.30385160 4.64028203 -3.24032815 +C 9.89012620 10.13717560 12.31822100 -0.81962258 -1.06659826 2.10514949 +C 9.50138120 8.80621960 13.05408700 -4.18182647 3.27516159 -2.81905387 +C 11.26629840 10.19241680 11.80884500 0.25471649 -0.50806890 2.37720513 +H 12.10115380 11.55093760 7.38990920 1.97087234 1.52784746 -2.04462600 +H 11.55045180 11.40246080 8.92929520 0.69475984 1.31174459 4.80112806 +H 9.13620180 11.40085120 9.31844320 0.07270835 0.61273015 2.48643541 +H 8.17569240 11.52628960 7.87146880 -1.30765197 0.55674863 -0.16765985 +H 11.30720480 9.35120500 6.81637200 0.10808678 -0.19808486 -1.31708935 +H 12.23768940 9.22482680 8.22238580 4.14638167 -1.95934469 1.90632592 +H 8.30084100 9.17750920 8.74041180 -4.62025154 -3.15846681 4.25263387 +H 8.89134480 9.33497000 7.16244540 -0.60557718 -0.38932370 -1.47762465 +H 9.17205520 10.29858380 11.57581400 -1.30744494 0.17349347 -1.75693488 +H 9.68024180 10.91597640 13.02269100 0.04239847 0.99615747 0.82873820 +H 10.14107240 8.63498860 13.77273820 3.42280808 -0.96690808 4.20743917 +H 9.58578380 8.06814840 12.35741120 0.41883407 -2.55903717 -2.13575316 +H 11.97984120 9.98356320 12.61162020 0.27024695 0.06638585 0.20233789 +H 11.39739240 9.46877940 11.09698500 0.50782349 -2.09219883 -2.19338713 +H 11.49710120 11.10795180 11.39417040 0.62616272 2.34154158 -1.00344493 +H 7.42807860 8.82744680 12.88166380 -1.36659331 0.30455690 -1.68005897 +H 7.97836100 9.43243180 14.26534560 -0.30211123 0.43932171 0.47566162 +N 8.10675920 8.71136760 13.57336080 2.44518370 -0.40677335 1.39058340 +O 10.33859100 9.07242820 8.55456700 -2.04891990 -1.32821168 1.71364068 +O 10.06755020 11.64636320 7.56688700 2.77466139 0.61256190 -1.09365178 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=5.0 energy=-145.48397694 stress="-0.0010986847936409485 -0.00025218060528074335 -0.000139797358850588 -0.00025218060528074335 -0.0012618685504164364 9.694620304872695e-05 -0.000139797358850588 9.694620304872695e-05 -0.0017587797458890496" free_energy=-145.48397694 pbc="T T T" +C 11.45959560 11.09657180 8.48462800 -1.70576208 0.23293187 0.70174430 +C 11.53702340 9.66190720 8.08845320 -3.57150571 4.05379640 -2.43447557 +C 9.10280620 11.22508060 8.12800520 3.22955163 -1.84551546 0.86852621 +C 9.16530200 9.77475380 7.70046000 2.76148108 0.75224432 -0.15596705 +C 8.79840280 9.26348460 12.61059440 2.15610168 2.46054332 3.95839947 +C 10.35274680 9.47474880 12.60606960 -3.56831891 3.40606503 0.69710570 +C 8.28345900 8.68166000 11.45630060 -0.89711784 -0.45409376 -3.75759089 +H 12.29619740 11.63563100 8.24507640 2.58255184 1.40584760 -0.85900046 +H 11.34254040 11.19530460 9.54770160 -0.14798778 -0.17553387 1.26938293 +H 8.92000780 11.24790620 9.18351780 -0.36766929 0.17169089 1.21056052 +H 8.39156800 11.74798280 7.62066740 -2.15192916 1.70502131 -1.62679301 +H 11.69084760 9.65699460 7.04912180 0.90088065 -0.19354280 -2.17460354 +H 12.22268860 9.16673200 8.56927860 4.07186829 -2.89837493 2.84830614 +H 8.29877240 9.26086900 7.95410500 -1.66497982 -1.31342126 0.83334264 +H 9.28472740 9.71115880 6.62450600 0.13667542 0.02106005 -0.77117697 +H 8.60531680 8.68476640 13.50459720 -0.27678745 -0.65218943 0.61020301 +H 8.33295100 10.24357800 12.86970680 0.13468864 -0.09555095 -0.29250520 +H 10.55451420 10.14894420 11.81838280 0.37474579 0.85486578 -1.54017456 +H 10.80503580 8.62161040 12.40334960 2.22355948 -4.35780448 -1.04811060 +H 8.48514120 9.26879380 10.55052000 0.12948903 0.22078408 -0.14406627 +H 8.69011860 7.73207680 11.23541380 0.77757457 -1.52985921 -0.23328356 +H 7.23836080 8.53572420 11.45122100 -1.71983331 -0.14471396 0.18669655 +H 10.81543320 9.49633220 14.57432400 0.02597699 -0.92627589 0.80007974 +H 10.54724660 10.95148220 14.05076800 -0.03014648 0.04406340 -0.55890248 +N 10.94448780 10.05214180 13.75310320 0.67248005 1.16496398 1.29618070 +O 10.32291240 9.08774580 8.31426780 -3.63119420 -1.54446007 0.81808414 +O 10.38880120 11.84940900 7.88465680 -0.44439311 -0.36254199 -0.50196188 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=5.0 energy=-144.54129514 stress="-0.0017249951497981565 0.00022895518211770927 0.00032342019804362386 0.00022895518211770927 -0.0014847127832961573 0.000548506711801346 0.00032342019804362386 0.000548506711801346 -0.002481992009104718" free_energy=-144.54129514 pbc="T T T" +C 11.35383060 11.12415260 8.54030980 2.37493906 -2.99500667 -0.40615939 +C 11.39290640 9.61596140 8.21946480 -0.59907918 3.58719725 -0.06092411 +C 8.97570380 11.17832820 8.35113280 5.65995981 -4.58047217 2.34159634 +C 8.99722260 9.60732720 8.04602480 5.93707301 4.32655617 -0.92481660 +C 9.33241200 8.87339560 12.60065080 -2.65164302 -3.25334935 0.73071460 +C 10.00247760 10.08459700 12.38257480 3.83285440 1.20885140 0.01437991 +C 8.09617500 8.66852600 11.76704740 0.39724929 1.49841778 -0.93330688 +H 12.24386200 11.57987500 8.16859000 1.05076557 0.63426492 -0.55351271 +H 11.37625760 11.22665140 9.56576480 0.06993001 0.24427811 3.15578093 +H 8.92928740 11.22256500 9.42376180 -0.44684872 0.45193348 1.03484303 +H 8.23961700 11.63955720 7.89190620 -3.39317918 2.69274520 -2.53618279 +H 11.52643980 9.48891900 7.20877100 0.59737235 -0.20280421 -3.25651188 +H 12.14691320 9.14351960 8.70155940 2.80775758 -1.51827128 1.81032754 +H 8.19307980 9.14809580 8.36917000 -3.89057827 -2.69982892 2.03062154 +H 9.10688820 9.54973200 6.99153600 -0.11092490 -0.40510309 -1.56183098 +H 9.92057980 8.01526680 12.41590780 1.38727725 -1.17497325 -0.34466379 +H 9.01621840 8.72190140 13.61942480 -0.09225571 0.21392241 1.12740600 +H 9.41038940 10.88852540 12.59647140 -1.89391150 2.54950459 0.78072963 +H 10.23357940 10.19275380 11.35756100 0.38614281 0.12244011 -1.68910711 +H 7.40380080 9.47869080 11.84834020 -0.70995973 1.08623985 0.33163612 +H 8.31096440 8.63820760 10.71488540 0.53193144 -0.04126144 -0.93951771 +H 7.51975300 7.82182680 11.93485520 -0.88458833 -2.09268213 0.84567248 +H 11.90748560 9.60949340 12.89642340 2.45551181 -2.67255138 -0.96040527 +H 11.11914980 10.25154760 14.02961720 -0.73528621 -0.08864369 4.72775063 +N 11.28891580 10.30019680 13.10948020 -2.03306972 2.61743391 -3.66779770 +O 10.25899680 9.02908220 8.60595720 -5.03548651 -1.80501136 1.49839937 +O 10.31616520 11.72351060 8.00380560 -5.01195341 2.29617377 -2.59512118 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=5.0 energy=-145.11017817 stress="-0.0010586675950576949 0.00031127972629570405 0.0005058692590304461 0.00031127972629570405 -0.00010042441508081705 -0.0008257544972410074 0.0005058692590304461 -0.0008257544972410074 -0.0023750503662323817" free_energy=-145.11017817 pbc="T T T" +C 11.27262160 11.19555800 8.44108320 -1.12704539 -1.83601249 -2.26812345 +C 11.24336500 9.65429560 8.52735840 -0.54330823 2.60818878 4.27314295 +C 8.94602460 11.21043000 7.73759340 7.33075452 -4.57829126 8.28039003 +C 8.96122980 9.66756900 7.96497600 -0.26238677 2.46617909 3.11074838 +C 9.25556560 8.91783980 12.92211860 2.96810865 -1.37509643 -3.04845982 +C 10.30300700 9.93112580 12.34944480 -4.97772630 2.94278843 4.03789281 +C 9.96131560 7.67414860 13.43119580 -1.84069074 0.28599136 0.17279917 +H 12.22366760 11.49451820 8.05866540 0.87738511 0.58683638 -0.44864847 +H 11.07148920 11.65190660 9.36658800 -0.40172622 0.66775087 1.69049334 +H 8.72038780 11.64897040 8.69291580 -0.78273155 0.60615834 0.84256046 +H 8.38932220 11.47553880 7.06490000 -6.19164158 3.00427448 -7.61405860 +H 11.49928960 9.19747060 7.66890480 1.11337326 -1.61980308 -3.51963661 +H 11.90755440 9.33644560 9.35424920 0.11594589 -0.04882898 -0.23223414 +H 8.00614700 9.35310980 8.33230920 -0.83743818 -0.42925456 0.48184582 +H 9.14240560 9.22480920 7.08613140 0.87739808 -2.03796002 -3.74334159 +H 8.67927220 9.32289360 13.64745160 -1.92896360 1.67999943 2.51845125 +H 8.61712260 8.63726780 12.08823260 -0.46385159 -0.11064752 -0.35241361 +H 10.88629480 9.51680020 11.68021160 2.97706353 -2.17836369 -3.74094923 +H 10.89031620 10.26921700 13.18361060 0.79029138 0.17273622 0.64818987 +H 10.51964400 7.18843460 12.69814080 1.09743663 -0.88167534 -1.74087881 +H 10.62635340 7.89089160 14.20562720 1.31856586 0.57936076 1.65807113 +H 9.27082720 6.93420680 13.81855740 -0.48765715 -0.34843489 0.22192130 +H 9.07096820 11.60264440 12.42011620 -2.04129978 1.34281339 2.37009501 +H 9.12995840 10.88357600 10.99281960 -0.41561954 0.03074001 -0.52460049 +N 9.65856460 11.17270620 11.80214800 3.02669861 -2.15461594 -2.26552667 +O 9.95429740 9.25253960 8.94448920 -1.37507806 -0.02228712 -0.28228971 +O 10.27823660 11.60235140 7.44241560 1.18414316 0.64745375 -0.52544031 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=5.0 energy=-145.04402476 stress="-0.0012864927956387265 0.0004961762265654951 -0.0007335943957371719 0.0004961762265654951 -0.0014301573186456024 2.9719544887769217e-05 -0.0007335943957371719 2.9719544887769217e-05 -0.0016615973891010358" free_energy=-145.04402476 pbc="T T T" +C 11.33441720 11.18064820 8.07815300 4.27475032 -2.19310751 1.39932377 +C 11.38778860 9.63332320 7.87185380 -3.00305416 2.89662136 -0.03309590 +C 9.07571720 11.11853220 8.45418340 0.00493492 -1.69813815 -5.52608432 +C 9.03683140 9.57985560 8.15870320 3.57171655 4.96854516 -1.85112834 +C 8.86203040 9.52698740 12.68325180 1.52266897 0.10356504 -0.28708344 +C 10.42378520 9.35929520 12.75840660 -2.74955989 -1.86491519 -5.74734661 +C 8.18047080 9.07206900 13.95225960 -0.81018286 4.07687073 -1.42068604 +H 12.16496620 11.63239240 7.51994160 0.14023066 0.13690742 -0.24426542 +H 11.58341580 11.36870720 9.15549400 -0.16805736 0.03379824 -0.04096657 +H 9.14174520 11.30409140 9.43294660 0.47343787 0.91284826 4.18932433 +H 8.20689000 11.53365500 7.99079160 -0.89668942 0.75504614 -0.10797227 +H 11.34985000 9.45608900 6.83211640 -0.26956982 -0.42862226 -1.87637003 +H 12.25292060 9.23159080 8.22285320 2.52063432 -1.43330262 1.57777676 +H 8.34131180 9.13191560 8.66685380 -4.23901792 -2.71093876 3.13827929 +H 8.93019520 9.40724720 7.12669060 -0.76346146 0.00385731 -2.04615805 +H 8.68019300 10.57604320 12.41324760 -0.28054608 0.24577066 0.31747439 +H 8.51286120 8.97075600 11.82344700 -0.23105742 -0.50858488 -0.53548507 +H 10.61695100 8.31812820 12.88490880 0.34957634 -1.19481368 0.13795478 +H 10.76326600 9.81842220 13.53511740 2.23247166 3.11004102 5.11817845 +H 8.36281000 8.11788440 14.18730080 0.76147688 -3.94980713 0.94136323 +H 8.48371060 9.72905260 14.74356960 0.40715998 0.35821900 0.96486707 +H 7.12116820 9.25205220 13.85624260 -0.83527262 -0.20262699 0.00306903 +H 11.06972980 10.72545340 11.43896160 -0.65421869 5.94029048 -0.74562650 +H 10.85457140 9.35878340 10.75023040 -0.45745060 -0.76079841 -1.29100028 +N 11.18119320 9.82108220 11.56215120 0.74356087 -5.36353514 2.52550887 +O 10.24617080 9.07575740 8.51658140 2.66521583 -2.36897671 1.66702860 +O 10.19899140 11.71391260 7.69030600 -4.30969688 1.13578660 -0.22687972 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1,4-dioxane_propylamine perturbation=5.0 energy=-143.77257897 stress="-0.004014966263075307 0.0004948901386440703 -0.0005124407068117418 0.0004948901386440703 -4.43224480235781e-05 0.0005692590305958858 -0.0005124407068117418 0.0005692590305958858 -0.0020980661472400886" free_energy=-143.77257897 pbc="T T T" +C 11.31088440 11.09436260 8.41509300 3.44855842 -4.00158181 0.35016525 +C 11.34732740 9.53886360 8.10571180 -0.02252532 3.06082154 -0.33731030 +C 9.00877280 11.01147100 8.35792240 4.18892435 -3.29774401 -0.41262247 +C 9.00761400 9.47095160 8.07296840 7.63943842 6.86485888 -3.96979647 +C 9.89031720 10.14533500 13.02442080 -5.28074720 0.64726472 -2.17433735 +C 9.54455220 8.98784620 12.04665960 2.63192898 -0.77849063 2.91600654 +C 9.63561480 11.53030580 12.35581720 -1.57949445 -2.17734423 4.22488047 +H 12.19507600 11.57309880 8.04346880 0.88267964 0.39946209 -0.64114051 +H 11.38674900 11.14805440 9.45418420 -0.01510662 0.33672453 2.72066635 +H 8.93829360 11.10836160 9.36863800 -0.18794628 0.57845052 3.44016419 +H 8.25181280 11.44911580 7.91705880 -3.87867668 2.56871489 -2.56491166 +H 11.48350640 9.48296720 7.05588060 -0.20505326 -0.34017713 -1.93111816 +H 12.23101580 9.12514320 8.49553280 1.09540225 -1.04932319 1.24991003 +H 8.29471460 9.02694940 8.44220740 -7.62488553 -4.69679033 4.06034019 +H 9.04447060 9.39041580 7.01356060 -0.45438482 -0.32241221 -1.70789085 +H 9.23141180 10.05150960 13.91218440 0.12908583 -0.00175650 -0.11336873 +H 10.82450100 10.06975260 13.32811300 4.78808432 -0.38611741 1.52852270 +H 10.15454160 9.03723640 11.18071800 0.88202681 0.04749353 -1.15006846 +H 8.58083520 9.08107440 11.73408780 -3.15901029 0.23583983 -0.95550629 +H 10.24868500 11.68935460 11.60819320 3.37989589 0.84096847 -4.04885507 +H 8.65038280 11.60460060 12.01038940 -1.88102398 0.01294274 -0.68613778 +H 9.75321540 12.30050460 13.07778900 0.25987681 1.03765762 0.86128851 +H 9.11278140 7.55443360 13.48092360 0.24355915 -0.07374352 -0.19376570 +H 10.55551240 7.49854180 12.88948320 9.77655101 -1.63868835 2.74370405 +N 9.72429860 7.63423280 12.65875300 -10.20927301 2.22495568 -2.95055938 +O 10.19368840 8.93779840 8.54366440 0.46314671 -2.18418581 1.93752658 +O 10.25309420 11.65133660 7.92186140 -5.31103115 2.09220010 -2.19578571 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2,4-trimethylbenzene perturbation=5.0 energy=-203.29874804 stress="-0.0004961912061873972 -3.871158097977409e-05 0.0004238385151700249 -3.871158097977409e-05 -0.0019837870736204915 -0.0004503899199575688 0.0004238385151700249 -0.0004503899199575688 -0.0036445357235860626" free_energy=-203.29874804 pbc="T T T" +C 10.11510700 10.39751660 6.86838740 -2.00781862 -1.93510951 1.64559836 +C 11.30818940 9.49523080 6.91587360 1.83606956 4.31234863 -3.10967271 +C 8.80206400 9.64806000 6.52146000 -0.24211579 2.76031151 2.98154502 +C 12.56351160 10.30360860 7.40263680 -1.15140240 -1.96870545 -4.77839403 +C 9.21518560 10.49214200 12.48303020 1.53845871 -1.56735875 -1.10555591 +C 8.91241900 10.01642100 11.15702140 1.68259977 0.11475573 1.88567710 +C 11.54476920 9.47454000 12.31893900 -2.08682056 0.95800876 -1.05673236 +C 10.51778640 10.19088460 12.99022140 -0.68321605 0.01852990 -0.56228330 +C 9.88830940 9.31231400 10.47443620 2.17233681 0.76851247 3.61605866 +C 11.17865980 9.05681400 11.04887380 -2.09335111 0.64478784 -0.30920523 +C 8.18198200 11.21078400 13.27688180 3.17155068 0.23837651 -1.06159246 +C 7.63105520 10.27616300 10.56923160 -1.57163280 -1.33365776 0.29781527 +C 12.89440460 9.20972320 12.84576040 -4.34454742 -0.03637777 2.81806886 +H 9.95065560 10.86546080 7.83687340 0.04601987 0.16721765 0.64474335 +H 10.19265880 11.17850500 6.21061960 0.57859657 2.16892528 -2.06699654 +H 11.48170080 9.13032760 5.88111360 0.16462983 -0.12447768 0.27818285 +H 11.15072980 8.71867720 7.50609640 -0.74258009 -3.84417818 2.90094823 +H 8.87483340 9.27722160 5.58339700 -0.10578454 -1.15711165 -3.38812126 +H 8.67566860 8.82536940 7.19352420 -0.19860989 -0.93626609 0.79720049 +H 12.78829280 11.10346820 6.71327600 -0.08879276 0.66340941 -0.36648302 +H 12.43540840 10.65342740 8.31280920 -0.66871346 1.80052323 4.69329974 +H 13.39845220 9.67400800 7.35288700 1.62625619 -1.18322974 0.20203505 +H 7.55211020 10.88854440 7.32409400 -0.58675513 5.05995177 10.30306830 +H 10.73524800 10.54140260 13.97053320 0.21945582 0.42528072 1.13205380 +H 9.69892500 8.96109040 9.54652980 -0.65072117 -1.19411879 -3.16127066 +H 11.85598980 8.52233960 10.45756120 1.24277333 -0.93367460 -1.01533935 +H 8.60854960 11.49052400 14.18462000 0.64164259 0.49329738 2.06103375 +H 7.94616460 12.09904780 12.78588680 -0.76192179 1.89239728 -1.05959907 +H 7.34002420 10.67695700 13.42239340 -3.11452305 -2.04434446 0.53423877 +H 6.77807620 9.92379180 11.15870780 -0.11908355 -0.20092658 0.37788152 +H 7.43182660 11.27811060 10.42590860 -0.36388724 2.77990688 -0.25410921 +H 7.49733700 9.82657480 9.62267720 0.00750445 -0.81144290 -1.44566279 +H 12.99161740 9.74100920 13.74818460 0.56860215 1.11797983 1.40149371 +H 12.90498680 8.21887060 13.15366120 0.37070885 -2.45821000 0.50367354 +H 13.62358700 9.39252460 12.22825320 4.17471524 1.11804638 -3.63989918 +O 7.61094720 10.51114660 6.58150140 1.54035700 -5.77337725 -10.69369928 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2,4-trimethylbenzene perturbation=5.0 energy=-202.45658028 stress="-0.0003883335282282007 0.00021047129612440792 0.00030365888734356446 0.00021047129612440792 -0.001878932248116849 -0.00021593933247337523 0.00030365888734356446 -0.00021593933247337523 -0.003826040700144013" free_energy=-202.45658028 pbc="T T T" +C 10.05535400 10.29101340 6.71486460 -1.93600372 -1.09789343 1.22247205 +C 11.25246000 9.47455600 6.97159560 1.68240961 1.85375876 -0.39463161 +C 8.75383400 9.45273300 6.64314240 0.32217738 3.46368961 -3.79245986 +C 12.54548180 10.31825220 7.12827460 -0.24490461 -3.44369577 -2.24041204 +C 9.18759620 10.13760760 11.33892400 0.67251179 0.29907598 -2.37547052 +C 8.91444880 9.89968480 12.70859560 3.42473043 -0.07834643 -0.82133274 +C 11.60713520 9.99190800 11.76603940 0.92446181 0.72327080 -5.66443261 +C 10.51651840 10.18637980 10.78101360 -0.47282630 -1.12873327 7.48042846 +C 10.11760560 9.72924720 13.50878560 -3.86733904 -0.06290617 0.75164514 +C 11.40900700 9.75927540 13.07308860 -5.63634725 0.93905967 -3.58818889 +C 8.07158840 10.34286400 10.28586260 0.15487405 -1.21396238 5.79508756 +C 7.53310600 9.81811160 13.21937020 2.62176100 1.26742886 0.67272331 +C 13.05397880 10.04369980 11.17456040 -4.44000630 2.23315327 -1.96814527 +H 9.91259960 11.02642980 7.48281620 -0.05074886 0.71287916 0.95752023 +H 10.13881620 10.84016380 5.84794760 0.25457801 1.35362985 -2.44421453 +H 11.38537760 8.77761600 6.19912840 0.31468702 -1.24372206 -1.53148710 +H 11.12783880 8.91128160 7.82465220 -0.36357083 -1.49879216 2.40195440 +H 8.82895080 8.77315480 5.79136360 -0.23085507 -0.08804804 -0.27106994 +H 8.65771860 8.90753640 7.46581960 -0.62643004 -2.54968475 3.98885960 +H 12.73627540 10.85277400 6.23072760 0.25130024 0.73243991 -1.14309887 +H 12.46767500 10.97338700 7.88109760 -0.32928279 2.66329763 3.14490727 +H 13.41489920 9.67212040 7.30287720 0.06400859 -0.07856578 0.08843386 +H 7.43604920 10.78299540 7.06460920 -1.86903245 7.89218205 10.40500675 +H 10.67627380 10.35857520 9.79885680 0.65251901 0.54085345 -3.18128841 +H 9.89135160 9.55357960 14.56058820 0.22266506 -0.08920765 0.32307753 +H 12.12815180 9.62393160 13.66974100 5.73780088 -1.06260987 4.76094608 +H 8.39731040 10.59058160 9.39746960 1.87432622 1.27962343 -4.71523793 +H 7.48188100 9.47864520 10.27271220 -1.04883049 -1.81352256 -0.42816556 +H 7.41065580 11.06135520 10.67218860 -1.15408150 1.58605576 0.39641203 +H 7.05294360 10.72938120 13.08023820 -1.22714322 2.00643264 -0.45759501 +H 6.99158400 9.08836480 12.78115240 -1.97243537 -2.69936138 -1.61070341 +H 7.56667120 9.67351080 14.25216240 -0.09113644 -0.50309842 2.07718600 +H 13.10477600 9.52621820 10.23963560 0.01608055 -0.68998034 -0.79228568 +H 13.30276420 11.07957380 10.92671320 0.14534336 0.30602594 0.11786488 +H 13.70784840 9.68073180 11.81350060 3.45360546 -1.83329093 3.21172570 +O 7.55971520 10.28586940 6.42057140 2.77113381 -8.67743537 -10.37603087 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2,4-trimethylbenzene perturbation=5.0 energy=-202.94780149 stress="-0.0013353500246007337 -0.0013087267176280595 0.0008447346830739625 -0.0013087267176280595 -0.0019238183730710945 0.00029560996824651704 0.0008447346830739625 0.00029560996824651704 -0.002824575999455253" free_energy=-202.94780149 pbc="T T T" +C 10.12491120 10.12128600 7.37711340 0.27302489 -3.31218063 -3.09136792 +C 11.34003060 9.19826660 7.38938020 0.93908737 1.82422162 0.33140501 +C 8.85169820 9.37587740 7.57495800 -1.69518407 1.04738677 -1.02638245 +C 12.71130140 9.92917220 7.31641320 -4.33994552 1.79839776 -1.76122596 +C 8.94396240 10.33520720 11.46471760 -3.55061287 -4.83528972 2.16613843 +C 9.75861760 11.23644980 10.92672420 1.40225765 3.53712516 -1.44285881 +C 10.89584920 9.08766720 12.30135700 -8.00103275 -9.44498594 5.84379184 +C 9.47044260 9.19953900 12.18778340 0.80237963 2.74163409 -1.70147925 +C 11.11872540 11.07811260 11.06202880 -0.50848742 -2.72591900 1.64043583 +C 11.62407700 9.91873320 11.79825200 6.25539727 9.87776844 -6.11646090 +C 7.38216480 10.41106120 11.26897840 3.19000007 0.89201136 4.14935688 +C 9.16068900 12.48015740 10.24148540 4.44905004 -2.88041465 -2.20876153 +C 11.41239420 7.84919500 13.09584840 0.26733152 1.46581703 -2.13024386 +H 10.21378500 10.80356060 8.08013320 0.48289411 3.55989583 3.68235705 +H 10.08450680 10.62944100 6.42808560 0.00593096 0.48650342 -0.82652521 +H 11.28838080 8.51305040 6.60795840 -0.23383373 -1.46588973 -1.77835737 +H 11.33425000 8.62539740 8.27585580 -0.08988726 -0.89243443 1.50741819 +H 8.68122300 8.61063380 6.82197840 0.10281049 -0.36923482 -0.54373964 +H 8.83049440 8.86764300 8.50455340 -0.13241453 -0.41703106 1.39641350 +H 12.71434580 10.57521320 6.41451860 0.22180938 -0.25845775 0.03599086 +H 12.75348080 10.59155340 8.11817860 0.33465869 1.34704109 1.81539050 +H 13.50142180 9.31749960 7.32044240 3.18378774 -2.60549528 -0.04854060 +H 7.59102600 10.66524640 6.81843660 -0.62654826 4.54485700 -8.92921341 +H 8.80861300 8.49833920 12.61999580 -0.71031796 -0.88179509 0.49418821 +H 11.77203640 11.76949900 10.65674700 1.51116821 1.45241457 -0.81100983 +H 12.68824700 9.89248140 11.85101660 1.07993837 -0.24118418 0.17757182 +H 6.91673640 9.64374720 11.83684380 -0.53488254 -1.10991193 0.41971725 +H 7.05911740 11.33526280 11.74542040 -0.30647743 0.50139792 -0.07168872 +H 7.11402260 10.40014160 10.30803140 -1.12280831 -0.07021772 -4.08445539 +H 8.57522060 12.15125360 9.43298980 -1.27931643 -0.44329609 -1.29427396 +H 8.63742120 13.06637980 10.84211040 -2.44177617 2.72946987 2.94832811 +H 9.99694160 13.03620120 9.76641920 -0.27203549 0.11724184 0.31543859 +H 10.77065400 7.55661180 13.85787020 -1.49430188 -0.38847814 1.67968098 +H 11.51146720 6.99122100 12.44601020 0.15036734 -0.46685571 -0.54023272 +H 12.36844340 8.06576020 13.51255400 1.10216285 0.16556422 0.46713598 +O 7.66146000 10.27021640 7.56375600 1.58580603 -5.27967613 9.33605848 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2,4-trimethylbenzene perturbation=5.0 energy=-203.50902534 stress="-0.0014140510668972058 0.0006121871129977233 -0.0003834056320789873 0.0006121871129977233 -0.002172076614288841 -0.000543623205265036 -0.0003834056320789873 -0.000543623205265036 -0.0020999129224093097" free_energy=-203.50902534 pbc="T T T" +C 10.06601160 10.30024700 7.33154160 -1.68300859 -0.57209636 -1.88793761 +C 11.19848240 9.33543960 7.32404980 1.92328827 4.79982093 1.41373331 +C 8.77293820 9.71520560 7.81598140 0.64202554 0.19647215 1.85112757 +C 12.52021580 10.08244360 6.91717660 -1.92913066 -1.55939310 2.43668400 +C 9.20666640 9.63861520 12.18611400 -0.63528159 1.69379516 -1.02413166 +C 9.13023720 10.91475000 11.52061820 -1.86630559 -1.43580395 1.59450004 +C 11.59299460 9.41823860 11.39264300 -4.47018018 2.38613963 0.17845679 +C 10.39997560 8.96279000 12.09374940 2.57105234 1.39384521 -1.71264495 +C 10.25002720 11.38471060 10.85283840 -5.61106285 2.15200563 1.04208857 +C 11.34385720 10.74439840 10.79384160 8.25953621 -5.67121364 -0.14155533 +C 8.00402100 9.06126460 12.91187740 5.11837257 0.63699298 2.52205871 +C 7.79340120 11.67284560 11.60944780 3.05818036 -2.96316965 -5.01304503 +C 12.80376140 8.60357100 11.24020580 0.12269073 2.41011863 3.18294131 +H 10.21411420 11.15442980 7.90018840 0.85516527 1.88487713 1.44761820 +H 9.86221940 10.69008180 6.31372380 0.17151510 -0.06257237 -0.18251801 +H 11.02294800 8.57147820 6.72127740 -0.80797533 -3.72661782 -2.91449046 +H 11.29426040 8.99953660 8.31689300 0.39355939 -0.84680214 1.60437032 +H 8.50782600 8.86478000 7.29294260 -0.41855310 -2.37870732 -1.63396020 +H 8.86055140 9.38018380 8.85785820 0.38305466 -0.07509875 0.27125255 +H 12.47296540 10.47750940 5.97796060 -0.17676793 1.14646374 -2.86327170 +H 12.74452720 10.84711660 7.62155960 0.03296672 1.06831599 0.79041210 +H 13.30772080 9.40630520 7.00027680 1.77923366 -1.41213649 -0.15430759 +H 7.46768020 10.89927460 6.99783140 -0.14717211 0.28157468 -0.77900904 +H 10.50152300 8.05047980 12.55045920 0.05615738 -2.58122862 1.32465181 +H 10.13583320 12.31329840 10.40299140 -0.05188125 1.97396465 -1.03156759 +H 12.24357520 11.11354660 10.26120920 -0.45463712 0.26959894 0.01925519 +H 8.31691420 8.13134200 13.37567360 -0.10387127 -0.58646083 0.05648523 +H 7.76611660 9.70875720 13.73388020 -0.47179087 0.64965545 0.68166722 +H 7.21861500 8.93905700 12.33790100 -4.17516916 -0.67651477 -3.08937677 +H 7.02157940 11.11571620 11.10782200 -0.61664932 -0.59973368 -0.35709070 +H 7.50667800 11.85066260 12.51026440 -1.76099313 1.14528560 6.11396989 +H 7.88088840 12.54698340 11.07290260 0.17917524 2.43553638 -1.25202556 +H 13.02366540 8.11675560 12.19000140 0.09249664 -0.40765845 0.24945467 +H 12.73186200 7.91689960 10.51505140 -0.28489551 -2.83113866 -2.97867151 +H 13.62974120 9.25143200 11.05436680 1.04614486 0.59361427 -0.42582984 +O 7.66909100 10.55569420 7.86841360 -1.01928941 1.26826947 0.66070606 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2,4-trimethylbenzene perturbation=5.0 energy=-202.79234713 stress="-0.0015155063857988358 -0.0004420939744123372 -0.0005877339725066098 -0.0004420939744123372 -0.002683514884802893 0.0004026460950840009 -0.0005877339725066098 0.0004026460950840009 -0.0022865006594409046" free_energy=-202.79234713 pbc="T T T" +C 9.92255000 10.49157040 7.04646480 1.18708639 -4.64398829 2.66460014 +C 11.03423160 9.49392200 6.59242340 0.97838815 3.28778872 1.95598021 +C 8.63373920 9.76331740 7.32530020 0.28955526 2.79609724 -0.65578163 +C 12.36236800 10.24935620 6.27995780 -1.74311945 -4.40950554 4.83499953 +C 10.23995400 8.97477740 11.37237900 -0.41646345 4.74818607 2.67470161 +C 11.25974240 10.06013520 11.26743800 -3.24020901 -0.54340787 2.20816701 +C 8.97552140 10.47395320 12.97568520 -2.87851116 -2.80323804 0.36943987 +C 9.09916720 9.29083940 12.27843900 4.13015003 -0.20009400 -2.83189370 +C 11.03128460 11.28272860 12.03934900 -0.49385503 -4.51359063 -1.95784875 +C 9.93568020 11.40595620 12.82548460 -0.16514769 1.65142588 0.90142523 +C 10.34692580 7.71371000 10.65861200 4.93964779 3.90871694 -0.13827630 +C 12.45191160 9.86394200 10.45774080 -1.58473991 2.80954761 -0.41038540 +C 7.70470220 10.55047560 13.86831200 4.99504478 1.74413720 0.26877256 +H 10.22968500 10.93029720 7.96445280 0.45631508 0.79336198 1.10653049 +H 9.79924260 11.19822780 6.36731040 -0.64267200 3.48044037 -3.41935380 +H 10.72181380 9.02149920 5.75894280 -1.18928214 -1.82676219 -3.21545352 +H 11.19035940 8.73462220 7.33275860 0.19404090 -0.57336404 0.81470377 +H 8.31799720 9.25891320 6.48501960 -0.76746652 -1.50002495 -2.53268409 +H 8.71223620 9.07281700 8.06588460 0.64260278 -2.27055258 2.53368842 +H 12.25291900 10.91152620 5.60153920 -0.84891043 4.78565413 -4.96786986 +H 12.71047380 10.69279860 7.17073520 0.49371943 0.93228570 1.37335656 +H 13.08900280 9.56542540 6.02332660 1.88747342 -1.72630686 -0.93147229 +H 7.43715320 11.30177320 7.10259680 0.00768897 0.01461789 -0.05925156 +H 8.42770820 8.51148440 12.28511460 -2.07008100 -1.64917455 0.47617670 +H 11.72394880 12.02405240 11.97055540 2.09217304 2.26800464 -0.19388771 +H 9.75845800 12.28843960 13.38841960 0.20052842 1.29052848 0.52683013 +H 9.61614560 7.12611240 10.80628900 -5.56121756 -4.55042907 1.17949044 +H 10.45811680 7.91345560 9.63999320 0.05738926 0.25628381 -2.24823473 +H 11.27691100 7.26087800 10.92736960 0.93251417 -0.85255304 0.35921938 +H 13.00750740 9.08116920 10.74813020 2.31879303 -3.10613110 1.16029390 +H 12.15305460 9.72228560 9.46211000 -0.34394529 -0.47431600 -1.96620843 +H 13.01701500 10.76750160 10.46157500 0.95963357 0.83765995 0.03433756 +H 6.93765020 10.00518620 13.56588940 -3.39484184 -2.77978112 -1.80133076 +H 7.94636640 10.26127080 14.86618740 0.33900405 -0.38353555 1.14353459 +H 7.40177460 11.54052840 13.91811020 -0.81193242 2.34427646 0.18627068 +O 7.59728520 10.60740000 7.76323660 -0.94935361 0.85774235 0.55741375 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2,4-trimethylbenzene perturbation=5.0 energy=-203.09423562 stress="-0.0009734603349918013 -6.461559771625398e-05 0.00043831981498353417 -6.461559771625398e-05 -0.002138645780693694 -0.001478994992959518 0.00043831981498353417 -0.001478994992959518 -0.0030329832784438044" free_energy=-203.09423562 pbc="T T T" +C 10.16433200 9.90664400 6.93763220 2.32964108 -2.86425551 -3.14285220 +C 11.42787180 9.05784740 7.25424740 0.52451033 4.08595120 -2.00190474 +C 9.00393060 9.06943400 6.76630800 -3.33316002 -1.12894060 -1.07620086 +C 12.63507440 10.01172500 7.54206100 0.02499574 -4.39481306 -5.59666933 +C 10.10364940 9.20400440 11.66061260 -0.31417754 4.17429268 1.16339258 +C 10.55611560 9.95913160 12.85780300 1.20194001 -6.03989969 -0.62910032 +C 9.13139320 11.41946780 10.88240120 0.87339240 -1.69737246 0.87087089 +C 9.40539920 10.01596620 10.75333900 0.66293041 1.03500342 1.65380660 +C 10.33514800 11.24434120 13.01877260 -1.55694767 2.56307322 -1.60509784 +C 9.61994460 11.98511260 12.03666800 0.59671685 -1.04649341 0.51249580 +C 10.35839880 7.78816740 11.42646020 -3.56590860 2.40794031 -0.96163944 +C 11.33726380 9.13316120 13.92638300 -2.96814243 -0.97844175 -4.64710597 +C 8.36324860 12.18214780 9.86852860 -1.07049262 1.76409358 4.64487081 +H 10.00989900 10.54164960 7.66880640 -0.72421025 3.50547351 4.04060351 +H 10.29933660 10.47875880 6.02747400 0.33238707 0.38421333 -0.48785582 +H 11.63094900 8.45007440 6.40895080 0.40449161 -0.85463111 -1.05743736 +H 11.26085480 8.45843720 8.04870940 -0.65876884 -2.16246464 2.97441912 +H 9.04557860 8.36127100 5.90600700 0.17605087 0.52588679 0.06853083 +H 8.80127680 8.40803080 7.59566100 0.13019694 -0.40316043 0.95796796 +H 12.85374560 10.61568760 6.66140620 -0.09925332 0.32067378 -0.24667672 +H 12.48047320 10.57056380 8.30431460 -1.10784502 3.90782439 5.35985276 +H 13.50685400 9.40844560 7.68091060 0.95256418 -0.51309532 0.37911756 +H 7.57183140 10.34332240 7.23760200 -0.87224064 3.31933857 4.51098963 +H 9.03925980 9.57546080 9.90636040 -0.99754173 -1.41871847 -2.49608049 +H 10.68792160 11.72569980 13.88270880 0.47329531 0.86482543 1.26279128 +H 9.48019680 13.00015320 12.21833580 -0.31968694 2.03710248 0.29389278 +H 9.92676100 7.49637420 10.51226480 -0.58603108 -0.49795239 -1.56165856 +H 11.30601840 7.57557080 11.42449980 5.79606380 -1.29268433 -0.05298587 +H 9.91084720 7.22970900 12.14705260 -1.45095025 -1.98755885 2.51688920 +H 10.74785000 8.31583560 14.26389500 -0.92749812 -0.89448370 0.58085273 +H 12.16842320 8.67845220 13.49121500 1.88474498 -0.71785631 -0.89809044 +H 11.59718740 9.70229620 14.67175100 1.57281144 3.22640032 4.40003323 +H 8.50520840 11.84822880 8.95925160 0.76924990 -1.81628624 -5.00102950 +H 7.28783780 12.13689460 10.09602560 -0.14365276 -0.02827129 -0.04465351 +H 8.63550200 13.23622440 9.90837600 0.07810092 0.34585491 -0.05622834 +O 7.72662820 9.81238700 6.54197620 1.91242397 -3.73056835 -4.62810995 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=5.0 energy=-131.81910942 stress="-0.0009187541940694384 0.0002683444661583718 -0.00021169295918863532 0.0002683444661583718 -0.0013827633241170314 0.00041900191981630495 -0.00021169295918863532 0.00041900191981630495 -0.0015709965351655194" free_energy=-131.81910942 pbc="T T T" +C 12.24161880 10.98992100 9.66308700 -0.47270004 -6.02829988 4.54755257 +C 13.53948440 10.09713540 9.77343840 -0.20611453 3.03585463 -3.16772873 +C 10.95176620 10.09507620 9.62637860 2.31457251 1.36733999 -0.88639387 +C 14.78188620 11.05118320 9.78476740 -0.82363388 -4.75172835 4.74315907 +C 7.05753540 8.67029100 9.80817560 -3.70677052 3.72594671 1.94248460 +C 7.17175560 9.05309180 11.30434400 -0.16755680 0.16849670 -2.12199458 +H 12.16801920 11.47266360 10.59675360 -0.05303962 1.28455023 1.38974241 +H 12.24477360 11.63248640 8.93506580 0.22803841 3.72279524 -4.43873072 +H 13.59378060 9.52188720 8.83771620 0.05846880 -0.35011051 -0.02201105 +H 13.52729160 9.42704280 10.57075520 -0.10995083 -1.11733248 1.72217854 +H 10.98214880 9.60358720 8.69565720 -0.29636946 -0.76005097 -1.91182804 +H 11.05045740 9.30558080 10.30564100 0.16651818 -1.36482622 1.84256825 +H 14.84672200 11.65695200 9.02748580 0.14365410 3.49301585 -4.54662996 +H 14.76766240 11.59951380 10.71399660 -0.01003604 0.62336947 0.53690689 +H 15.67689700 10.43238780 9.84374420 0.45528159 -0.12446304 -0.14766365 +H 9.13647780 10.49261380 9.31949960 -5.40590150 -2.66157012 -4.02779838 +H 6.01375860 8.39537340 9.61149920 -0.27711147 -0.35815565 -0.06230296 +H 7.66456800 7.92563540 9.58748780 3.02852633 -3.77109602 -1.04877212 +H 6.74274400 8.27937720 11.88225540 -0.71027431 -1.20013974 0.90483992 +H 6.61230460 9.95666920 11.48101340 -0.87733959 0.86937057 0.07512732 +H 6.82210420 10.45828200 9.01863560 -1.81001645 1.86674695 0.37488384 +H 8.93979480 9.89987760 11.22426720 0.12870894 0.65750576 -0.53047358 +O 9.78992800 10.81886100 9.80211280 4.12618888 3.63389282 4.35704365 +O 7.40203560 9.73891040 8.94625620 2.33528076 -1.32862348 -0.99454156 +O 8.46180680 9.20830400 11.70317240 1.94157656 -0.63248846 1.47038215 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=5.0 energy=-131.7118201 stress="-0.0012222165737396835 -0.000580261874958449 -0.0004961159960024303 -0.000580261874958449 -0.0010032526746005055 0.0007708492584190379 -0.0004961159960024303 0.0007708492584190379 -0.0020976403265214843" free_energy=-131.7118201 pbc="T T T" +C 12.33746000 10.84317840 10.00767400 2.27365723 -2.56938382 -2.50791573 +C 13.68816640 10.01723060 9.87375520 -0.29011024 5.48327793 -2.87438520 +C 11.23436140 9.94126900 9.79079360 -2.96061674 -0.51531993 -0.04398084 +C 14.89075500 11.04066560 9.88281500 -0.21296647 -4.41946488 3.57806405 +C 6.79271940 8.78505440 9.42169520 -1.69602965 -0.54495883 3.28733338 +C 6.47009580 9.83546680 10.54471800 -1.72517596 0.01002232 -5.83804917 +H 12.28685700 11.31977640 10.89598180 -0.17502605 1.67889708 3.24559510 +H 12.31222960 11.54239040 9.21900880 0.25877959 1.42944409 -1.14556127 +H 13.71434240 9.56525780 8.90453380 -0.22390110 -0.69294455 -0.89200316 +H 13.74153880 9.31321200 10.57464220 0.45910967 -2.96879405 3.20932264 +H 11.22354260 9.35120880 8.89186220 0.57207081 -0.12708184 -1.11361759 +H 11.11508600 9.21032460 10.53716020 0.17838516 -1.18691022 1.54816638 +H 14.86623960 11.74011980 9.17440840 -0.36642679 2.86627843 -3.18747797 +H 14.90650980 11.50611600 10.86125440 0.11178909 0.46191623 0.45526137 +H 15.82370220 10.46224780 9.81284120 0.13366473 0.12577714 -0.13036413 +H 9.91100860 11.25889200 9.27640980 -0.08014737 4.53539840 -3.66918736 +H 5.88471920 8.55717740 8.91991580 -1.20124271 -0.12698540 -0.90203223 +H 7.03169520 7.85552180 9.97853240 0.33613168 -0.23986543 0.02462893 +H 5.62187340 9.55370660 11.04432120 -2.68244003 -1.11212696 1.32914660 +H 6.19333080 10.76991360 10.00325820 -0.04890479 0.22961777 -0.14756674 +H 8.46958640 9.46433740 8.98393420 3.15811140 1.26202356 1.66520469 +H 8.23707680 10.32122240 11.02530760 0.27579772 0.08856747 -0.08898314 +O 9.89693280 10.57481700 9.84220380 0.23552752 -4.11709045 3.53784790 +O 7.72976920 9.15805420 8.54051560 -0.85852587 -0.31593014 -3.62261021 +O 7.40483120 10.00036840 11.41295440 4.52848913 0.76563607 4.28316371 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=5.0 energy=-132.26655796 stress="-2.1001236419989086e-05 -0.00016518490318991928 0.00023316602249099554 -0.00016518490318991928 -0.0007673616341911859 0.0001270720514560638 0.00023316602249099554 0.0001270720514560638 -0.0025171735735266573" free_energy=-132.26655796 pbc="T T T" +C 12.51490880 10.98536620 9.78506580 0.00914072 -2.17294152 -1.16465706 +C 13.72727220 10.00909640 9.73115780 0.26209868 4.03685711 2.37733648 +C 11.19623440 10.23907120 9.57252660 0.18026367 2.96198332 2.36635301 +C 15.05647540 10.83180020 9.89829100 -2.38486879 -4.76211732 2.60651473 +C 6.86058360 10.15677820 10.67393040 -1.25674962 -4.11766078 -3.34773805 +C 7.17881300 8.72826100 11.11885060 1.09792181 0.68059036 -0.18705281 +H 12.47231000 11.50146240 10.69748320 0.05734089 0.81873206 1.67777197 +H 12.63276060 11.72097060 9.01328120 0.07013351 0.72835134 -0.83225258 +H 13.73555580 9.47549360 8.87013560 0.02027392 -1.76491505 -3.00856654 +H 13.62608560 9.34559400 10.54753200 -0.01973406 -1.12047168 1.14091916 +H 11.21179700 9.72187260 8.70632000 -0.02181102 -1.84099489 -3.37695645 +H 11.01913360 9.54262160 10.35864580 -0.20653457 -0.71967434 0.99543337 +H 15.18303880 11.46252440 9.17346320 0.78382694 3.84923214 -4.48069346 +H 15.07604460 11.32047740 10.81663140 -0.19313425 1.18093019 1.89833010 +H 15.85479320 10.14508720 9.94297960 1.41657916 -0.99303920 -0.17711373 +H 10.20092060 11.84145020 8.98560100 0.29251770 1.20268431 -1.13916866 +H 7.16532160 10.84685480 11.32803100 1.35879188 2.99902977 2.76737004 +H 5.79318060 10.17810340 10.50872880 -0.82311783 0.36879116 0.22648431 +H 6.68053640 8.50224760 12.01244580 -0.95898615 -0.33348794 1.77374702 +H 8.25329820 8.64683880 11.33451560 0.48606615 0.10610732 0.06614750 +H 8.33424940 10.53443800 9.43487240 0.44318312 0.12968170 -0.03349502 +H 7.00169900 8.06001600 9.38882420 1.02882285 1.70607812 -4.61591862 +O 10.06249020 11.15063080 9.61191640 -0.28117906 -1.41025974 1.12128169 +O 7.38617780 10.30962720 9.35499440 0.05491520 0.40848747 -0.33133420 +O 6.81314740 7.73407840 10.20488100 -1.41576084 -1.94197390 3.67725780 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=5.0 energy=-131.74322282 stress="-0.0009415901595460355 0.00022618646739399484 0.00019836251875982936 0.00022618646739399484 -0.0015845450851307294 0.00034940145969704567 0.00019836251875982936 0.00034940145969704567 -0.0017863368325590288" free_energy=-131.74322282 pbc="T T T" +C 12.65903840 10.92255560 9.87721320 -3.78621344 2.05446481 -1.91445303 +C 13.80105660 10.08331660 9.79913880 2.73861431 0.94984972 -1.19952125 +C 11.29478860 10.22362940 9.81866760 -0.47492224 0.56126970 -0.97902004 +C 15.11929180 10.88810560 9.84031960 -1.47097201 -3.04506635 3.85887321 +C 7.37087620 9.62803560 9.40496860 -0.70123970 -3.03623237 0.08334458 +C 7.67264460 8.85157980 10.58729260 0.15990418 -2.65389883 0.83572499 +H 12.59884680 11.51703320 10.73574220 0.29838949 1.08953686 1.93342301 +H 12.60890100 11.69530060 9.05344420 0.34921889 -0.46798585 0.23089090 +H 13.78207400 9.50848640 8.91032920 0.00178465 -0.84698011 -1.42630977 +H 13.78831900 9.39931780 10.56012040 0.09985765 -2.05702383 2.39969916 +H 11.20674100 9.63325480 8.89542640 0.07555516 -0.13695109 -0.27991206 +H 11.19872560 9.52485200 10.62236160 -0.21210963 -0.57403859 0.93945094 +H 15.17762680 11.52133300 9.09672320 0.24444822 3.53225969 -4.11394482 +H 15.18133740 11.43327580 10.77719380 0.01315910 0.33722394 0.41982763 +H 15.95986200 10.24805180 9.80827560 1.19542775 -0.97952284 -0.07657297 +H 10.17346220 11.73732380 9.28674140 0.45756441 3.87587244 -3.89612617 +H 8.02803000 9.37952080 8.65968220 2.17460158 -0.62944485 -2.30529927 +H 7.45499760 10.59388640 9.59748500 0.45048652 4.76409695 0.95621286 +H 8.63678060 9.01286560 10.95004240 2.24521187 0.51911402 0.33441794 +H 7.63614380 7.73312320 10.42342920 -0.04898930 0.36514446 -0.56138737 +H 5.92302260 8.54490360 8.66543680 0.02842970 -1.30831346 -0.45100562 +H 5.94674260 9.20487540 11.35636660 0.44814952 -0.04748160 0.20739087 +O 10.12505800 11.09985580 9.90630980 0.50189664 -4.29315482 4.09230895 +O 6.07336400 9.41349680 9.01004060 -2.70478385 1.24905716 -0.36608484 +O 6.87774360 9.12565480 11.67813780 -2.08346947 0.77820488 1.27807217 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=5.0 energy=-131.30407334 stress="-0.0004003719388188941 -0.0002950338831957072 0.00022339033996219952 -0.0002950338831957072 -0.0012458762499001508 0.0005071987628893505 0.00022339033996219952 0.0005071987628893505 -0.0021343258637069235" free_energy=-131.30407334 pbc="T T T" +C 12.55366340 10.96748560 9.98567140 -0.02727931 -5.58546224 -8.13015003 +C 13.85107300 10.12441180 9.78153160 -0.75659528 1.54058599 1.39649396 +C 11.29347180 10.04949880 9.86731160 0.14168961 3.68758145 -1.14303310 +C 15.09831900 10.99633420 9.91420760 -1.19978662 -3.64056459 -2.87102981 +C 7.62223680 8.60931720 9.87573420 -5.29977923 -3.49794719 4.24183230 +C 7.17041480 9.46791640 11.08726920 -0.62210631 -0.53382470 -3.23835209 +H 12.53559580 11.41739880 10.80240920 -0.04312241 4.10051045 7.56127343 +H 12.51555340 11.67363460 9.15708720 -0.11389010 0.51359615 -0.20417113 +H 13.80916040 9.57748820 8.86774200 0.05479603 -0.34375545 -1.18977096 +H 13.85255740 9.37642080 10.55040720 0.10721228 -0.78763864 0.81494987 +H 11.21833800 9.61231520 8.88747680 0.10514271 -0.42817644 -0.89256323 +H 11.33755680 9.30241320 10.56314840 0.00751328 -2.19352057 2.13156966 +H 15.12444500 11.63023280 9.10324040 0.03548050 2.02740757 -1.97283795 +H 15.14934920 11.50048780 10.76165060 0.19625409 2.36101432 4.15697653 +H 15.94688940 10.37867660 9.77593600 1.37052151 -0.81752392 0.17166016 +H 9.95920140 11.44657300 9.53277980 -0.54366445 3.33785063 -3.31119702 +H 8.02318460 7.65992100 10.27350640 0.26142793 -0.03911211 -0.12040783 +H 8.28419900 9.06421800 9.32390280 3.50072744 2.70446927 -3.29591105 +H 8.00577940 9.75237120 11.59119320 2.76933288 0.79327706 1.88704633 +H 6.50476760 8.94999720 11.73233940 -0.95153448 -0.98195202 0.82223532 +H 5.86267180 7.74953240 9.48954680 -3.04961261 -3.23803304 2.80046841 +H 6.01407160 10.43890720 9.86467300 0.04245050 -0.10287818 0.11571225 +O 10.08796920 10.80364280 10.14716340 0.68689951 -3.80618401 3.49907913 +O 6.42978280 8.29386520 9.06728360 4.07755886 3.80189463 -2.90265648 +O 6.60622580 10.65698040 10.61245900 -0.74963636 1.12838559 -0.32721664 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=5.0 energy=-131.40599499 stress="-0.0008759488384615431 0.0007556057080620209 0.00036050620917910727 0.0007556057080620209 -0.0017262751460066744 -0.00018115993345045324 0.00036050620917910727 -0.00018115993345045324 -0.001861014560623902" free_energy=-131.40599499 pbc="T T T" +C 12.66161520 11.21347320 9.85462580 -1.39426800 -5.80421583 5.03371338 +C 13.78585880 10.11658320 9.79512460 0.12176043 3.15237130 -0.39644467 +C 11.21767300 10.56636260 9.81956680 3.10891364 -0.03929161 -2.54309514 +C 15.18027640 10.81184360 9.89269380 -2.44732487 -4.44432760 -5.28331581 +C 6.51362940 8.32788380 10.23327560 3.96627401 -3.07941027 -2.44669564 +C 7.94436900 8.92927360 9.99987160 -1.95428104 -0.82270305 2.85279856 +H 12.72338820 11.65474340 10.84865400 0.14347681 0.58297734 0.26499841 +H 12.74561320 11.88481700 9.16402700 0.63675030 4.20146493 -4.37741208 +H 13.67780540 9.58780060 8.87694240 0.13415981 -0.62916807 -1.15602304 +H 13.70697700 9.41140200 10.56484260 -0.43560774 -1.18845105 1.54146652 +H 11.17604440 10.03813120 8.83284160 -0.26725585 0.19866238 -0.08228126 +H 11.19796980 9.77479180 10.50411460 -0.14815583 -1.46898401 1.84290543 +H 15.28976820 11.43468100 9.05618100 0.15129711 1.43358243 -1.33620452 +H 15.33019000 11.28788820 10.70474580 0.93582238 3.45264624 6.01452887 +H 15.92093240 10.06667620 9.74035780 1.13669713 -0.97092367 0.13776210 +H 9.45609560 11.14477220 9.72539620 -4.59393789 -1.85875382 -1.41535630 +H 6.62651760 7.33624800 10.71433480 0.04026497 -0.07016830 0.22392336 +H 6.11381780 8.10919740 9.24653580 -0.35555834 -0.01873246 -0.57029294 +H 8.52634820 8.27675100 9.46774980 1.63565092 -1.89094819 -1.74273391 +H 8.42291640 9.01077740 10.99671740 0.10358486 0.20733627 0.22543727 +H 5.92126060 9.22161100 11.77560300 0.09544227 0.15078257 0.80275132 +H 7.14989120 10.54423580 9.68160820 -4.79649755 3.12251019 2.02628234 +O 10.24402400 11.49511300 9.97564320 2.98053750 3.40598515 1.75913418 +O 5.72032180 9.16441360 10.84088940 -3.32830793 3.17433202 1.76271803 +O 7.86081180 10.12545040 9.35770820 4.53056288 -0.79657288 -3.13856446 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=5.0 energy=-130.55860406 stress="-0.00039515155931053273 9.173333207584401e-07 9.741130782576953e-05 9.173333207584401e-07 -0.001492333634731315 0.0015823049575733768 9.741130782576953e-05 0.0015823049575733768 -0.0021815678150731883" free_energy=-130.55860406 pbc="T T T" +C 12.73785540 11.04728980 9.74332700 0.48602947 -0.70791240 -1.13895855 +C 13.95286380 10.07557980 9.77463840 0.16435061 3.75148714 -4.12905182 +C 11.37192480 10.37651400 9.65341400 1.17800211 -0.38559477 0.12498945 +C 15.30312380 10.84232860 9.83299420 -3.54863283 -1.51838197 3.97337908 +C 7.28167680 8.40332400 9.94168280 -3.13930441 3.61053270 -1.18269385 +C 7.38896060 9.68782400 10.80849560 -5.74892901 -2.65811557 -0.27722565 +H 12.76902880 11.63392380 10.61265740 -0.02036494 1.07925767 1.69021675 +H 12.85421360 11.76483160 8.91280320 0.04378500 -0.07596683 -0.15109355 +H 13.94122880 9.50852700 8.83196080 -0.01690564 -0.25789823 -0.04161572 +H 13.85697620 9.43637820 10.52684920 -0.33698522 -2.96133665 3.56120901 +H 11.35894260 9.80362280 8.73298720 -0.28334998 -0.35918943 -0.78366324 +H 11.33931520 9.61021480 10.44596620 -0.52681684 0.25454107 0.22601379 +H 15.44353940 11.45553580 9.07764400 0.50245864 3.16065433 -3.98492060 +H 15.34840640 11.41342920 10.76197080 0.03033922 0.27453264 0.26583548 +H 16.06062580 10.17031340 9.86479160 2.69096434 -2.28321102 0.07836707 +H 10.26913900 11.76605720 9.14187240 -0.45605166 12.67935680 -15.38063109 +H 7.96328560 7.73350640 10.22323080 2.98325330 -3.12483088 1.24799612 +H 7.44697100 8.69576080 8.89697020 0.05462664 -0.08754178 -0.11617405 +H 8.28080120 10.11170060 10.73121860 4.06088593 2.23612727 -0.49460616 +H 7.18618180 9.37902200 11.84251420 0.16987452 0.02711698 0.45653509 +H 5.78100380 7.49055400 10.78076160 -0.60717642 -1.43797527 3.19793110 +H 5.55361440 10.15343960 10.24012400 -1.93802901 -1.57257735 -0.39615914 +O 10.28888580 11.26679640 9.74381660 0.08917344 -12.68402981 15.70365699 +O 5.93205780 7.85170640 9.95333880 1.10549373 1.59711786 -3.01534310 +O 6.33911720 10.62129120 10.41191300 3.06330899 1.44383749 0.56600659 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=5.0 energy=-131.96759321 stress="-0.0011195758923909023 -0.0002612027067222076 -4.795357702925233e-06 -0.0002612027067222076 -0.0019422745030733132 0.00021495559573702651 -4.795357702925233e-06 0.00021495559573702651 -0.0014621979060150322" free_energy=-131.96759321 pbc="T T T" +C 12.22090440 10.87068840 9.98762780 2.05549055 -0.60742351 -1.25721152 +C 13.57204060 10.07825740 9.89225820 -2.08969576 0.27245296 0.03680871 +C 11.01420820 9.98547600 10.06117560 0.65654559 5.29567348 4.90301020 +C 14.80659060 10.88970500 9.78066080 -2.26022760 -0.86940335 -0.58225734 +C 7.22093260 8.94740200 9.13517580 -2.23732054 -1.75017066 1.81487138 +C 6.77268720 9.25366620 10.59145540 2.79808310 3.29899461 -2.10515086 +H 12.33003060 11.56885420 10.79084920 -0.41725931 0.47134848 1.08303537 +H 12.17242040 11.49218440 9.10484380 -0.21573175 0.45124340 -0.74541576 +H 13.46053380 9.39564520 9.07790620 0.08709950 -0.68610172 -1.13551320 +H 13.58350480 9.43297780 10.73976760 0.32103826 -0.72276712 1.23407290 +H 10.92090240 9.37117720 9.32812020 -0.58670056 -4.14517569 -5.02684763 +H 11.06840200 9.50275220 10.99397520 0.22390157 -1.52621044 1.37305520 +H 14.78824840 11.48651980 8.93883660 -0.04029446 1.56227986 -2.12842842 +H 14.91283260 11.47774140 10.59456660 0.39234008 2.30487203 2.94633759 +H 15.62669060 10.29928240 9.73264560 2.91663187 -2.12945533 -0.25073820 +H 9.29436040 10.69921620 9.47186260 -0.82351994 -0.15785826 -1.08080826 +H 6.33318560 8.62617200 8.58010600 -0.44702868 -0.27183440 -0.21705312 +H 7.89886360 8.11790300 9.16219040 0.62438105 -0.84925527 0.07184458 +H 6.14549360 8.54116320 10.92732780 -2.31376047 -2.71800890 1.26760899 +H 6.23498200 10.22817080 10.54940840 -0.23602667 -0.06076252 0.05546988 +H 7.31270340 10.64649480 8.30335740 -2.89092012 3.54702590 -0.89093290 +H 8.49638100 9.93077140 11.19775600 3.16189580 3.04686045 -1.61618643 +O 9.86914980 10.83027760 10.22302120 -0.12215195 0.50517130 0.60792549 +O 7.84584400 9.94395000 8.48118700 4.53072468 -0.91751237 -0.49615181 +O 7.86025980 9.35009600 11.47872940 -3.08749425 -3.34398291 2.13865518 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=5.0 energy=-130.59099436 stress="-0.0014242590675556063 -0.00100184620669257 0.0007795496412726084 -0.00100184620669257 -0.0022338322152104144 0.0007451723701996489 0.0007795496412726084 0.0007451723701996489 -0.002497326173691225" free_energy=-130.59099436 pbc="T T T" +C 12.53398860 11.02229580 9.73925640 4.75710169 1.29791266 2.33818457 +C 13.79409060 10.08529320 9.81534020 0.06229099 2.83988615 -2.04484023 +C 11.32662780 10.36841120 9.58498800 -4.31009225 -0.55560158 -1.60073931 +C 15.14481060 10.89575440 9.82734700 -2.93268967 -5.46934612 4.52257966 +C 6.93137900 9.72766200 9.49463680 -2.13088475 -1.45484722 6.16727839 +C 7.70009860 9.33937920 10.79761640 1.71396544 0.57676814 -4.07389922 +H 12.56384020 11.64428160 10.65397480 -0.22204938 -0.05244765 0.12310844 +H 12.72370340 11.71782880 8.97817740 0.28072567 1.24052320 -1.68895624 +H 13.78863740 9.50378460 8.91569180 -0.02365895 -0.79100965 -0.86026251 +H 13.68607540 9.43209600 10.61208020 0.05441866 -1.39878662 1.96213595 +H 11.30954700 9.72624720 8.71985920 0.13926623 -0.57722451 -0.95150271 +H 11.08873000 9.73458300 10.37752200 -0.50181142 -1.20822728 1.81848930 +H 15.26993320 11.49064620 9.09541460 0.71997729 4.37665359 -5.52022967 +H 15.18734420 11.37750440 10.74389520 0.11799449 1.58305251 1.97038225 +H 15.92276000 10.18955460 9.89480560 1.39539884 -1.10280314 -0.25968172 +H 10.29447220 11.81284560 8.85539160 1.75211300 6.90744328 -7.62405823 +H 7.50058000 10.01157120 8.77422820 4.18681037 1.82833378 -4.83248995 +H 6.27115200 10.51242180 9.75686100 -0.80013966 1.43634331 0.34316725 +H 8.29267040 10.16347000 11.05588580 1.14922408 1.60109676 0.64150615 +H 8.41547360 8.56001900 10.49953480 0.40775431 -0.58103941 -0.15832191 +H 6.53196300 7.99624800 8.80313280 1.92154901 -2.92348244 -1.58577957 +H 6.26546120 8.45114680 11.51154800 -3.11356916 -2.45586416 -1.22716173 +O 10.15592400 11.25338140 9.47146420 -1.31618282 -7.11022721 7.78760517 +O 6.08879100 8.69816320 9.17677320 -3.65184502 0.69661702 0.52811049 +O 6.93838040 8.98327260 11.81047280 0.34433301 1.29627659 4.22537539 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,2-ethanediol perturbation=5.0 energy=-131.60716387 stress="-0.0008551237436705955 7.102520316591553e-05 -0.0005293888070695283 7.102520316591553e-05 -0.001810626988522338 0.00028594279435387453 -0.0005293888070695283 0.00028594279435387453 -0.0019896402360485626" free_energy=-131.60716387 pbc="T T T" +C 12.48933940 10.90095600 10.06323360 3.74273984 1.37190324 0.65400819 +C 13.79402000 10.05531260 9.85936780 -0.58158864 4.27672787 -1.96524217 +C 11.29396000 10.14525360 10.07891260 -3.29862556 -0.51268441 1.10618204 +C 15.08151820 10.91218560 9.79700600 -2.97480709 -2.21349968 -1.35089107 +C 6.14469440 9.08234880 10.27194180 0.82675200 -0.76036453 1.46828792 +C 6.89354620 9.20527120 9.00028760 -0.03232843 -0.61061268 0.67645305 +H 12.63146740 11.48483260 10.98697140 -0.19614370 -0.07112420 0.24075579 +H 12.47613760 11.66038140 9.29812840 -0.09629557 0.53180908 -0.83504813 +H 13.68243220 9.53574680 8.95235320 -0.08665316 -0.95455687 -1.62485408 +H 13.86340080 9.37641660 10.57926440 0.34266140 -3.14060983 3.47154886 +H 11.15558260 9.58216380 9.18941980 -0.15153986 -0.76207671 -1.37156077 +H 11.27092860 9.40790580 10.89670240 -0.15012574 0.14743174 0.17185657 +H 15.02966160 11.59016880 9.01669760 -0.19862795 1.64802999 -1.86148888 +H 15.23939000 11.41505640 10.64522080 0.59257632 2.10347034 3.66862636 +H 15.88772160 10.30278040 9.61643160 2.26595334 -1.69933525 -0.44146643 +H 10.07679040 11.63350920 9.65388240 0.13598887 4.19555079 -4.09311745 +H 5.37109760 8.33688200 10.26498160 -0.64263575 -0.92891433 -0.46613675 +H 5.65946940 9.96907980 10.51528880 -0.99538888 2.11940975 0.34104760 +H 6.17012360 9.26551920 8.22987060 -0.93257936 0.42156770 -1.31752389 +H 7.37714640 8.25790020 8.84448320 0.86639587 -1.03647979 -0.33217588 +H 7.32291560 8.02075980 11.35660440 1.96046016 -4.53879348 -0.32558056 +H 8.34374620 10.24371620 9.58093480 5.72081413 -0.24414554 6.24878001 +O 10.08168500 10.98959060 10.26394740 0.70912482 -4.89561009 4.25105011 +O 6.97916580 8.84569820 11.43659560 -1.70911367 4.40608644 0.09521510 +O 7.76282720 10.27599420 8.94275720 -5.11701340 1.14682044 -6.40872553 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=5.0 energy=-155.95295209 stress="-0.0012738764213029764 -0.00020953212376321803 -0.0005427969854944971 -0.00020953212376321803 -0.0014472357728214829 0.0009031816100758322 -0.0005427969854944971 0.0009031816100758322 -0.00307584732920352" free_energy=-155.95295209 pbc="T T T" +C 10.33722900 10.29015020 12.50993820 0.12624640 -3.47220109 -2.75901505 +C 11.54529160 9.28357200 12.44386940 -1.46688782 2.96710255 -0.15546992 +C 8.96908300 9.60219400 12.28651280 0.37580730 2.35145918 2.58243257 +C 12.87006420 9.97391380 12.33675440 -1.05465108 -3.93974292 5.56977740 +C 10.16033500 11.28265720 8.58477360 0.29194335 -3.31293557 -1.25543385 +C 11.03026940 10.46894140 7.61773020 -2.81299527 0.05036780 0.24789801 +C 8.50455520 9.58954120 8.46638080 1.23919658 2.22473012 -5.44483704 +C 9.38341260 8.84559940 7.40886040 -1.12773631 0.09664233 5.08949584 +H 10.35522220 10.83244000 13.36064420 -0.04504608 1.88726343 3.15664850 +H 10.47353200 10.95060480 11.69573820 0.17097355 1.21616394 -1.19999785 +H 11.38158300 8.65313520 11.64167320 -0.31889251 -1.43246461 -2.29325017 +H 11.43502200 8.66278260 13.25688500 0.24070343 -1.56716636 2.44951136 +H 9.01010220 8.90781500 11.53120580 0.21711664 -1.92238959 -2.25763051 +H 8.68614520 9.08409120 13.19973920 -0.14276371 -0.34175054 0.34503902 +H 12.95427960 10.50901880 11.55517520 0.60922555 4.07149335 -5.89415618 +H 13.02482920 10.54956340 13.22104700 0.24856328 0.93325963 0.85024852 +H 13.62426880 9.22843960 12.36526160 1.21363649 -0.87586448 -0.19416964 +H 8.05982760 10.96042720 11.29412640 0.78794133 2.52282987 -4.66660564 +H 10.28629760 12.27569960 8.47199440 0.61114567 3.75415564 -0.50301836 +H 10.40964760 11.00678500 9.56370540 0.74962125 -0.51744665 2.09705821 +H 8.65023620 9.23971740 9.38200240 0.87052275 -1.62030533 4.35630865 +H 7.50857340 9.50164780 8.16706760 -2.07460142 -0.02861695 -0.29243968 +H 10.86214500 10.82263640 6.61548500 -0.23440608 0.32310532 -1.05318558 +H 12.01892240 10.62314160 7.84447820 2.83219465 -0.08836406 0.67331030 +H 9.25235960 7.81207220 7.54847280 -0.40586630 -1.88748928 0.05336109 +H 9.18119620 9.09839140 6.47321300 -1.44337556 1.41731427 -4.58213763 +O 7.91807180 10.54837000 12.07341100 -0.96201144 -2.38258482 4.45394704 +O 10.68236560 9.08806360 7.70111840 3.59411661 0.33010729 0.61681363 +O 8.81788260 11.02049960 8.36938900 -2.08972124 -0.75667245 0.00949694 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=5.0 energy=-155.95669213 stress="-0.0008317797755247335 -0.00017809353619048892 0.001000060517173164 -0.00017809353619048892 -0.0010728399089619271 0.000890361300670903 0.001000060517173164 0.000890361300670903 -0.0034440639617152507" free_energy=-155.95669213 pbc="T T T" +C 10.41600280 10.22627620 12.34366480 -0.65819587 -6.48221875 -2.17762510 +C 11.54793600 9.16785400 12.53140480 0.96460296 4.43119222 -3.69324938 +C 9.03319820 9.50919820 12.03965180 3.17898358 4.49844283 -5.67790998 +C 12.95005520 9.87881860 12.46210840 -2.34427571 -2.66189306 3.61436768 +C 8.32280400 10.55249500 7.93594520 2.94289806 -2.92485022 4.01626400 +C 8.80809100 9.12255140 7.70863940 -0.71393244 1.10064874 -0.77548110 +C 10.56129860 11.07708760 8.54443580 -1.61645440 0.93227112 -0.34146944 +C 10.97061540 9.71317480 8.25333600 0.06229516 -0.38570289 0.52575014 +H 10.32265960 10.79343600 13.12814360 -0.54448731 3.31577167 4.75373381 +H 10.65590180 10.81294000 11.54509140 0.60459818 1.76592219 -2.55839259 +H 11.51678820 8.47741040 11.72721320 -0.21185541 -0.97201399 -1.18363905 +H 11.40170940 8.64829740 13.35955420 -0.39470020 -2.36254806 4.20140183 +H 9.21772180 8.79769820 11.21727540 0.00255434 -0.34648563 0.12032147 +H 8.67017300 9.05764840 12.82144140 -2.42025783 -2.41541804 4.51332064 +H 13.11805800 10.37691040 11.61125880 0.55646159 1.94077989 -3.50298630 +H 13.00625600 10.52584500 13.30883920 0.15527424 1.03850722 0.73438042 +H 13.69033120 9.14245640 12.64875040 1.19371493 -0.90725540 -0.09688543 +H 8.39877620 10.85985660 10.78903200 2.99666148 2.84668081 -6.69080635 +H 7.38500160 10.52938120 8.34271940 -2.73590250 0.13521155 1.27699299 +H 8.34123100 11.07772980 7.10472580 0.23293690 2.81933191 -4.39502225 +H 10.64357560 11.72784800 7.71270960 0.48053100 0.76656829 -1.68099538 +H 11.05408720 11.57425280 9.31436660 1.57144549 0.57157347 1.73528637 +H 8.70715440 8.52614680 8.58044880 -0.37512293 -0.72980807 1.46643163 +H 8.24609080 8.65499000 6.91068540 -0.41879918 -0.27290805 -0.47550796 +H 11.97440300 9.73593860 7.91079320 1.26847499 -0.27612850 -0.78007111 +H 10.97105840 9.16714580 9.18493340 -0.10350530 -0.79996142 0.80541487 +O 8.10657240 10.51523600 11.52988140 -3.06056764 -3.72057898 7.63548436 +O 10.13453940 9.11599360 7.30429540 1.24655017 -0.45090041 -1.23756855 +O 9.20891500 11.17030620 8.94640680 -1.85992636 -0.45423045 -0.13154023 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=5.0 energy=-155.43697558 stress="-0.0003151907932271833 -0.0006695403216309372 -0.00026381690664600165 -0.0006695403216309372 -0.0020994477364926485 -0.0003551679712539219 -0.00026381690664600165 -0.0003551679712539219 -0.0026439564496234095" free_energy=-155.43697558 pbc="T T T" +C 10.37072760 10.36349820 12.52218920 -0.88748981 -4.89156983 -3.18080579 +C 11.49460200 9.27192320 12.49208340 2.01283059 8.42909009 6.31345380 +C 8.98951400 9.64183580 12.74826960 1.68674233 4.71851313 -4.19512704 +C 12.90082760 10.02916900 12.41131740 -1.80183997 -6.11810063 -5.07281815 +C 9.09488020 11.11988080 7.44052040 1.87433659 1.40621388 0.51276504 +C 10.39152760 10.74279740 6.78008300 -2.86728485 -4.60452110 3.80181062 +C 9.11172180 9.35158340 8.87045940 2.98085350 -0.28671337 1.26117622 +C 10.49196280 8.89134420 8.26265940 -2.96476769 -0.84167495 0.06176207 +H 10.49043560 11.06735820 13.21410580 0.80760979 2.99854575 3.20806587 +H 10.39280600 10.84773360 11.53603680 -0.32065829 0.13661757 -0.13725047 +H 11.35516860 8.60469780 11.84798120 -1.00659884 -5.53367208 -5.86734242 +H 11.49450720 8.83647280 13.46385100 -0.12950373 -0.90769315 1.12309639 +H 8.89728540 8.90502600 12.03334260 -0.08596277 -2.35697160 -1.64698528 +H 8.90423840 9.28744740 13.66222760 -0.45459162 -1.76326230 4.67316165 +H 12.92918000 10.45163400 11.41649860 0.17840806 0.64681660 -0.53281796 +H 13.08360300 10.69982620 13.08489320 0.83569009 3.95349762 4.32780308 +H 13.67886700 9.23708760 12.37124020 0.05967858 0.38136311 0.33785226 +H 7.89801820 10.88791680 11.69113440 0.13207762 1.27960787 -4.14379587 +H 8.44384460 11.57877960 6.78766820 -1.51571605 1.37005734 -1.99639609 +H 9.27499660 11.82697340 8.23944780 0.49023530 0.84862819 0.67772624 +H 9.39737760 9.95558060 9.77565660 -0.25893639 0.13254923 -0.30204538 +H 8.61488800 8.48502900 9.25401820 -1.05993388 -0.67864054 -0.06250321 +H 10.14189260 10.07819860 6.01472080 -0.32445882 -1.27232983 -2.00968352 +H 10.90456560 11.50722880 6.45983560 3.21499623 4.23040074 -1.53677797 +H 11.11763420 8.42053740 8.98582400 0.62831863 -0.44380054 0.99023181 +H 10.26943300 8.14280140 7.48733280 -0.12082283 -0.37556941 -0.37205300 +O 7.93945240 10.56926120 12.53435640 -1.01830300 -0.96207496 4.77974816 +O 11.14792060 9.94882080 7.75219560 2.25316983 2.93892847 -1.22594863 +O 8.39691260 10.08897160 7.95814360 -2.33807861 -2.43423531 0.21369757 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=5.0 energy=-155.62490307 stress="-0.00028007905256783537 0.000640157194085053 0.00035250489407216294 0.000640157194085053 -0.0023440429858006327 -0.0004763551471740462 0.00035250489407216294 -0.0004763551471740462 -0.0017313858309921484" free_energy=-155.62490307 pbc="T T T" +C 10.32979420 10.36351280 12.45036080 -0.81914452 -5.61003778 -1.93679331 +C 11.46775720 9.26691580 12.43553880 0.92855745 5.60914445 4.84796089 +C 8.93655400 9.61328160 12.63730680 2.04539899 3.13390809 -5.58821756 +C 12.85042340 9.98803400 12.32767940 -2.59591883 -3.42521843 -1.25679402 +C 9.27254640 9.04370840 8.86175640 1.62592524 2.68952510 -3.32724634 +C 8.78593500 9.21459140 7.38638140 -1.75116404 2.72154693 4.69265991 +C 10.88701560 10.78441080 8.47815520 -2.25074538 -0.78141846 -1.58951266 +C 10.32738880 11.04101120 7.03949280 -1.62758223 -9.09716523 4.48629553 +H 10.43532060 11.06989340 13.15769640 0.59648128 2.59281873 2.74961360 +H 10.35638100 10.78909060 11.47339140 -0.24578326 0.73009897 -1.04789813 +H 11.34833900 8.60122040 11.73169960 -0.78269982 -3.55306473 -4.09529365 +H 11.43270840 8.77319040 13.40992800 0.00657783 -0.37271404 0.24942666 +H 8.85470700 8.84296580 11.85685460 0.27256026 -0.52457422 0.13884956 +H 8.83712220 9.22884480 13.54381580 -0.58133751 -1.73478416 4.30625328 +H 12.90403880 10.43966080 11.40484780 0.14723328 1.41722485 -2.44329495 +H 13.01585460 10.65705580 13.04927420 0.52728833 2.77201939 3.13339383 +H 13.59965500 9.26273580 12.33236060 1.69648219 -1.40479428 0.17358292 +H 7.94741580 10.98547920 11.56467580 0.44420479 0.11571101 -0.78338707 +H 9.19613620 8.08461140 9.16340480 0.04359113 -3.55113697 1.16133687 +H 8.71868540 9.66325000 9.49751780 -1.32165616 1.28535731 1.17701110 +H 10.36531700 11.44091100 9.11975140 -0.73291611 1.28475959 1.22313703 +H 11.91010700 10.96380660 8.52437940 2.19423425 0.29024454 0.13309971 +H 9.24866540 8.59022800 6.77716240 2.38276150 -3.24664138 -3.08243653 +H 7.71874820 9.07620580 7.39342600 -0.85138989 -0.47743794 -0.23308382 +H 10.40269780 11.93252800 6.77067360 0.11415631 8.06495855 -2.40004449 +H 10.85305100 10.38529440 6.41129200 1.19507190 -0.95870187 -1.46082871 +O 7.90066260 10.53841220 12.40705680 -1.64077456 0.25545369 1.53607278 +O 8.93147240 10.54601880 7.01205020 0.73686217 2.47467863 -0.74630736 +O 10.65935760 9.45173840 8.93067680 0.24372541 -0.69976034 -0.01755508 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=5.0 energy=-156.21914627 stress="-0.00184021099279793 -0.0006636887632707117 0.0003127374307520541 -0.0006636887632707117 -0.002022553860748484 0.0002265712751561329 0.0003127374307520541 0.0002265712751561329 -0.0015509956129301174" free_energy=-156.21914627 pbc="T T T" +C 10.52327420 9.95979540 12.33699760 4.07110023 -0.38502521 -1.63459881 +C 11.82629320 9.19379540 12.82160580 -2.74557875 -0.40444234 -1.45060088 +C 9.31642520 9.23105500 12.34588300 -3.77336778 -2.98600750 0.34681866 +C 13.08137140 9.96245560 12.66989120 -1.28148938 -2.84070391 5.54204640 +C 9.41132520 11.50309120 8.59705360 -1.55573380 -1.07284818 -1.37856170 +C 9.37037020 11.44089900 7.06561780 -0.25766288 -0.75582345 1.14174922 +C 9.71681380 9.17499880 8.67595520 -2.20350535 1.24271273 -3.98835551 +C 9.64847040 9.18575760 7.12200960 -0.43878209 -3.74961151 3.72774197 +H 10.44077920 10.80841840 12.89856140 -0.32647642 2.69985643 1.84653172 +H 10.73807260 10.32240660 11.31934240 0.00791740 0.01444002 -0.25640427 +H 11.83250880 8.27391100 12.23854400 0.25990047 -0.46374436 -0.40705335 +H 11.57848920 8.84214100 13.80264400 0.30895288 -0.07444664 1.24387854 +H 9.36939840 8.26871660 11.77358840 0.33109023 0.21858492 0.02708204 +H 8.99436340 8.88932360 13.35617720 0.38622196 0.18399491 -0.05039152 +H 13.26559340 10.24111260 11.77494700 1.36709556 1.88936714 -6.44441170 +H 13.01301400 10.77393480 13.30650520 0.00497852 2.33871020 1.32972108 +H 13.86795820 9.37358120 13.08942220 1.11442654 -0.58044088 0.06236030 +H 8.29341560 10.13734580 11.01221020 0.70889932 1.14185295 -4.55910559 +H 8.78609360 12.30446140 8.97527760 -0.50492099 0.11193322 0.25374586 +H 10.38686340 11.68087060 8.90003620 2.45913401 0.39996763 0.83611986 +H 10.65522100 9.25616460 8.97986120 4.86638716 0.29378768 1.45135048 +H 9.27925900 8.35777380 9.07569080 -1.44058031 -3.20850009 1.24460117 +H 8.33599660 11.37343060 6.75236660 -0.79641790 -0.14231158 -0.29154440 +H 9.78650780 12.32269160 6.63876360 0.72591699 0.81118845 -0.58570273 +H 10.21237900 8.36657900 6.77966040 1.24034329 -1.37230884 -0.77092245 +H 8.66724900 8.96654420 6.85192320 -2.66276956 -0.47586420 -0.55013034 +O 8.13829840 9.92172700 11.87599780 -0.40626219 -0.75131877 4.40723734 +O 10.07914600 10.28440420 6.60311140 2.25238367 5.29511260 -2.40723684 +O 8.97283740 10.23231160 9.12753020 -1.71120083 2.62188859 1.31403543 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=5.0 energy=-156.14826396 stress="-0.001963184894327975 -3.784836154313706e-05 -0.00018302786733561104 -3.784836154313706e-05 -0.001957618254617837 -8.65754487983601e-05 -0.00018302786733561104 -8.65754487983601e-05 -0.0020058596089083565" free_energy=-156.14826396 pbc="T T T" +C 10.40707380 10.35075720 12.26985940 1.84870463 -1.31014504 -1.21858948 +C 11.54743000 9.38100020 12.71147100 0.08655750 2.84735200 1.15130528 +C 9.03105000 9.80386020 12.39516240 0.02617459 1.39295762 -1.42390352 +C 12.98004340 9.94960900 12.55227180 -3.95230406 1.14537207 -0.16537160 +C 9.94645860 10.91426160 6.99794220 -0.97666270 1.66766204 2.79917656 +C 9.70013720 11.27994400 8.48559980 -2.55695374 -1.32180169 -4.59827104 +C 9.68876320 8.66866980 7.46913800 1.71907380 1.26025905 0.82926940 +C 9.46517660 8.96526700 8.93385900 -2.86596630 2.39320134 -3.46707016 +H 10.50250680 11.24387380 12.79459460 0.11829295 1.96538260 1.26750434 +H 10.62584040 10.63058020 11.22596940 -0.17214475 -0.07692919 -0.18480190 +H 11.45987980 8.50603940 12.18688820 -0.22484670 -2.61372480 -1.57841394 +H 11.39022660 9.13691780 13.75499260 -0.09556970 -0.23083284 0.67766397 +H 9.01948780 8.83334320 12.00728980 -0.12196859 -2.15573104 -0.92873059 +H 8.78917080 9.70579200 13.40456600 -0.83522908 0.06058708 2.05476352 +H 13.14294220 10.19197800 11.55394640 0.41767338 0.46575150 -2.24530834 +H 13.08219320 10.85395660 13.09095480 0.15626215 1.24135503 0.91869088 +H 13.68312960 9.30320300 12.84476220 2.87593107 -2.77380388 1.31550071 +H 8.18937060 10.59501100 10.88222980 1.44138694 -0.17780764 -8.03479701 +H 10.56436800 11.61751620 6.58854320 2.11620951 2.11693541 -1.31012707 +H 9.05034300 10.98089200 6.47143640 -2.39327846 0.11676798 -1.08221077 +H 8.79181440 8.61704960 6.93722000 -2.01519760 -0.01346648 -0.98466670 +H 10.20164940 7.74276900 7.34144220 0.75820666 -0.92608659 -0.18396996 +H 10.54195360 11.33402960 8.97132720 5.28633210 0.44515814 2.85984416 +H 9.16371980 12.14785080 8.57153440 -1.26355713 2.81708173 0.08118934 +H 8.77147560 8.29556700 9.32569460 -1.55884993 -1.16459507 0.98266858 +H 10.31906260 8.93964940 9.44551880 3.87120577 -0.02945185 2.33431286 +O 8.04975960 10.60638840 11.73647600 -1.56669069 0.23894900 8.45743176 +O 8.87783580 10.33684780 9.01415820 -1.57919098 -3.39859646 1.81565514 +O 10.51332240 9.71752380 6.87701500 1.45639937 -3.98180002 -0.13874442 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=5.0 energy=-156.42042839 stress="-0.001220376164909771 0.0005180475355991414 0.00026640692696344205 0.0005180475355991414 -0.0009438417215481067 -8.704130255649777e-05 0.00026640692696344205 -8.704130255649777e-05 -0.0020324662448101554" free_energy=-156.42042839 pbc="T T T" +C 10.67069800 10.19977580 12.28105380 -1.41591819 2.09024858 -0.13435095 +C 11.69545160 9.19752440 12.49107240 2.16026466 0.53731531 2.63994573 +C 9.28024680 9.65943020 12.01260660 0.88551744 -0.51030472 0.91738896 +C 13.13315380 9.79951960 12.62459620 -2.76467247 -2.82376114 -1.26913550 +C 8.18523780 10.85505920 7.99343320 9.12971807 -3.09957912 -3.13046929 +C 8.34560380 9.32768180 7.73492380 3.59834991 3.29397709 1.67832753 +C 10.60628240 10.91241020 8.53586960 -2.85784989 -1.87338918 -3.23967129 +C 10.68926180 9.38493600 8.24903380 -4.19467128 2.73878861 0.96995322 +H 10.59197840 10.91007560 13.12481580 0.10541811 -0.03021438 0.05748815 +H 10.92107260 10.84771660 11.41999940 0.12243044 -0.03426846 -0.07039833 +H 11.68427100 8.50810080 11.73106820 0.09744899 -1.93969371 -2.31758104 +H 11.49999140 8.60257320 13.39438920 -0.15807126 -0.02272401 0.25121114 +H 9.33427820 8.87225780 11.31018240 0.42835710 -1.63646786 -1.24719345 +H 8.84990000 9.21495900 12.89982480 -0.08160712 -0.33021095 0.78315129 +H 13.36926880 10.25301760 11.73756320 0.67086246 1.59311325 -2.55388671 +H 13.20047440 10.45804700 13.37628860 0.22418189 2.61849038 3.06275973 +H 13.83645300 9.03957460 12.73655640 1.42790180 -1.61555379 0.50341408 +H 8.62237780 10.94695480 10.72666820 0.37763314 0.11882399 -0.55778862 +H 7.34930660 11.09456960 8.35233600 -6.89399885 2.09636304 3.24581049 +H 8.41466300 11.34495940 7.05207720 -0.23987900 0.49409114 -0.58784818 +H 10.79428440 11.41187320 7.58407060 0.40410441 0.41470261 -0.36133780 +H 11.25356100 11.22227600 9.26228400 1.74365948 0.94182731 2.23215694 +H 8.12499700 8.85553260 8.62025160 -0.63534838 -1.56288698 2.55211802 +H 7.72353460 9.04472000 7.02377460 -2.93259701 -1.55370550 -3.65442536 +H 11.57070200 9.13320880 7.87536660 4.14589146 -1.22618558 -1.83543599 +H 10.50575460 8.90402040 9.16283820 -0.13378529 -1.13202447 1.85759797 +O 8.36814900 10.56377840 11.58043400 -2.03349475 1.98974642 -0.07870826 +O 9.68590120 8.96988380 7.32330460 -0.43821606 0.35508548 -0.53983432 +O 9.26043820 11.27148600 8.91546220 -0.74162982 0.10839664 0.82674183 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=5.0 energy=-155.41777453 stress="-0.0007838969460014231 -4.9838731238088486e-05 -3.758471395615063e-05 -4.9838731238088486e-05 -0.0016265202513682817 -0.0004994724112254379 -3.758471395615063e-05 -0.0004994724112254379 -0.002400400761109396" free_energy=-155.41777453 pbc="T T T" +C 10.26630540 10.27385360 12.64892320 0.16680268 -4.76121673 -1.08232901 +C 11.49953460 9.30001360 12.61655220 -0.60379269 1.65389966 0.55215098 +C 8.92087500 9.48740520 12.87966220 1.39987038 3.12811375 -4.74980084 +C 12.86148440 9.93360500 12.37639640 -8.22585142 6.59736188 -0.44242612 +C 9.01976160 10.64242420 8.68805240 -0.26621636 -3.73059435 -1.20545710 +C 10.02746820 9.49594040 8.99342880 -1.37473087 0.98711358 -1.68006132 +C 9.63158060 10.61090620 6.45296100 6.31059468 2.12370937 1.66654771 +C 10.71056360 9.49557000 6.71174900 -2.12253825 7.38815882 7.51358831 +H 10.37234600 10.96920300 13.36330640 0.45185612 2.78254945 2.93589707 +H 10.25931620 10.74920580 11.71633680 -0.38897750 1.00443797 -1.79196895 +H 11.31043080 8.54695660 11.91467580 -0.36301094 -1.35162781 -1.56860745 +H 11.49427960 8.78956060 13.54162700 0.16948448 -0.79644969 1.57119796 +H 8.82385520 8.75723100 12.08211500 0.16133238 -0.85850432 -0.21351468 +H 8.87894940 9.05935660 13.78175660 -0.24002843 -1.71414497 3.73409883 +H 12.78226200 10.49001360 11.43095120 0.34169762 -0.04906569 -0.23600545 +H 12.98118180 10.70382880 13.11950340 0.49212408 0.47846237 0.64707835 +H 13.55991180 9.33873280 12.36248780 7.44604017 -6.33838209 -0.11630673 +H 7.79098100 10.81616260 11.94044560 0.22951776 1.15569314 -2.69677192 +H 8.88883940 11.21061920 9.51913240 -0.26059633 2.20365401 2.69085516 +H 8.03033600 10.15003960 8.49027300 0.16643454 0.14963853 -0.15896565 +H 8.79997180 10.21245240 6.14921180 -5.22748401 -2.41374854 -1.80822502 +H 10.04547940 11.31122180 5.72845860 -0.10236079 0.18809682 -0.44966010 +H 10.91392080 9.93915680 9.34022480 1.91510798 0.83291836 0.59714022 +H 9.66742060 8.84882080 9.76567200 -0.46607838 -0.83894359 0.45538607 +H 10.83851940 8.93862240 5.98782700 1.22859986 -5.77234072 -7.37944352 +H 11.64004340 9.98287520 7.02840040 0.49804475 0.38401459 -0.36602492 +O 7.83282980 10.38170260 12.75113380 -1.02604276 -0.92510755 3.44696000 +O 10.27628360 8.75296820 7.80653100 -0.62645929 -2.08011841 1.08000624 +O 9.43653960 11.41735920 7.62819480 0.31666055 0.57242216 -0.94533811 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=5.0 energy=-155.61252293 stress="-0.00039607925977794923 -0.0004219869839708499 -2.703416055239445e-05 -0.0004219869839708499 -0.001957580312483861 0.000784239604852434 -2.703416055239445e-05 0.000784239604852434 -0.0030889339700443594" free_energy=-155.61252293 pbc="T T T" +C 10.33310700 10.24670420 12.25227660 -0.22899758 -3.87893744 3.80086149 +C 11.56314240 9.26309960 12.36174400 -1.94877965 1.57852708 1.50816620 +C 8.98112940 9.49141580 12.18473820 0.62507339 4.20874267 -1.11179495 +C 12.87148840 9.97221840 12.27587440 -1.04664442 -1.44932468 4.91844698 +C 11.11896900 9.87352740 8.23652980 1.46678081 3.31882772 3.32644168 +C 10.27813060 8.87328120 7.82904600 -3.91290857 -4.15796327 0.67569688 +C 9.27297220 11.33742700 8.38373840 2.80392170 1.58461788 1.27945602 +C 8.40517840 10.24497640 7.98705440 -0.73814872 0.42453976 1.04181510 +H 10.31643400 10.83298480 13.16131840 0.00536360 0.61436151 0.42842399 +H 10.45383920 10.84871280 11.46664540 0.42189836 2.59504388 -3.45711756 +H 11.44282580 8.57944740 11.60137060 -0.06151909 -1.85208354 -2.27405084 +H 11.42821960 8.64642900 13.27023120 0.27389716 0.29933090 0.14233935 +H 8.98156060 8.89168600 11.34918600 -0.02979043 -1.75402618 -2.37477050 +H 8.82076720 8.89325020 13.00330360 -0.62177362 -1.25302095 2.40891293 +H 12.98467940 10.45977860 11.43116360 0.59636940 2.66673747 -4.39800543 +H 12.96928960 10.65066500 13.14378360 0.04814639 0.17823248 -0.26603445 +H 13.63906180 9.26455180 12.39440920 1.53071108 -1.10480347 0.02380983 +H 7.92678780 10.87708420 11.36060640 1.14711472 7.29570992 -12.26665327 +H 12.05086560 9.84365360 7.80911240 2.75314337 -0.56518583 -1.26644218 +H 11.29369180 9.88186660 9.33318260 -0.06430043 -0.39519072 0.19162768 +H 9.37784900 11.43391120 9.48540500 -0.19280122 -0.26860967 0.06513121 +H 8.99215320 12.33604920 8.06073540 -0.28131519 0.21266494 -0.51492209 +H 10.15299940 8.80721920 6.79999400 -0.08478647 0.06571041 -2.57474957 +H 10.56204040 7.87098160 8.15421580 0.29359708 -0.21518225 0.25669720 +H 7.43263820 10.37707480 8.43246860 -0.80973859 -0.01888452 0.40777058 +H 8.28693380 10.30429160 6.96183740 -0.45861672 -0.03602984 -2.92253609 +O 7.87712560 10.45027240 12.05280860 -0.71599134 -8.15006416 12.88575224 +O 8.90584800 9.02295360 8.36484040 1.27137325 -1.61643379 0.62681616 +O 10.66910660 11.14728700 7.90005420 -2.04127825 1.67269371 -0.56108859 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1,4-dioxane perturbation=5.0 energy=-156.17315336 stress="-0.000544967763643952 9.558685229318258e-05 0.00022758477140799382 9.558685229318258e-05 -0.0017299503525497954 0.00044856939033422204 0.00022758477140799382 0.00044856939033422204 -0.0019588616318923133" free_energy=-156.17315336 pbc="T T T" +C 10.32247280 10.34835620 12.67844840 -0.07623400 -4.22616938 -3.21326666 +C 11.51610980 9.31722260 12.52095100 -1.56250075 2.20155730 0.52105141 +C 8.97287060 9.64980760 12.77634120 -0.32691268 1.43428196 -1.39718855 +C 12.81816040 9.99326680 12.24544180 0.25028318 -2.92305384 2.39101655 +C 10.31472360 10.11197720 6.45488720 -3.84444561 1.27656220 3.55952155 +C 11.05363020 10.60264680 7.66595100 -0.43615949 -0.93501019 1.21718400 +C 8.49506160 9.46047280 7.84766140 6.87841847 -6.38947181 4.80187665 +C 9.34604500 9.91749900 9.08102500 -1.76089469 -2.11419472 -0.78662891 +H 10.47230020 10.96240340 13.44974560 0.62998423 2.64743464 3.31480020 +H 10.30974920 10.88095040 11.75824580 0.03003876 1.09727545 -1.05470193 +H 11.27023360 8.63584140 11.77112480 -0.54914249 -1.25089340 -1.83008719 +H 11.49733380 8.72904120 13.39272420 0.46737851 -0.90123618 1.67279668 +H 8.79123320 8.92097620 11.97025340 0.24832011 0.04069274 -0.31936543 +H 8.88787360 9.11192780 13.65595800 -0.15792001 -1.24140364 2.21846521 +H 12.79649200 10.52958720 11.39736420 -0.02776431 2.05459202 -3.37551408 +H 13.05349700 10.61759480 13.05487240 0.52913975 1.30613198 1.34261384 +H 13.61334420 9.24302300 12.21032200 0.29442931 -0.08136392 -0.24416996 +H 7.97873100 11.18239060 12.14745720 0.53126035 2.99704636 -3.42263819 +H 10.93673980 9.78371400 5.74146160 2.29513592 -1.65527305 -2.84440630 +H 9.68709680 10.94434560 6.07427080 0.11539112 -0.02079688 -0.18870290 +H 7.93004240 10.12101180 7.55269760 -6.19723146 7.26460623 -3.10418795 +H 7.99387240 8.55281760 8.10445100 -0.96163428 -0.73055813 0.42590999 +H 11.74579700 9.82336300 8.04391180 -0.06291180 -0.10170119 -0.03265389 +H 11.63115500 11.46675560 7.46017200 0.63973898 1.24971809 -0.24522242 +H 8.66971220 10.23583620 9.82264180 -1.05135521 0.64065363 1.42951817 +H 9.92251860 9.07756820 9.49789740 0.06301862 -0.48103063 -0.08493567 +O 7.86777300 10.59332420 12.82088140 -0.27352471 -3.14694645 3.37884863 +O 10.14467700 10.95085440 8.76443440 2.26385851 2.25120072 -1.45725332 +O 9.38810840 9.04372580 6.88283560 2.05223567 -0.26264993 -2.67267955 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=5.0 energy=-156.54105204 stress="-0.0018764166016221524 -0.000195316200434723 0.0004835386186156987 -0.000195316200434723 -0.0015732703918381883 -0.00017563687819854127 0.0004835386186156987 -0.00017563687819854127 -0.0026907150148324024" free_energy=-156.54105204 pbc="T T T" +C 10.33708620 8.14148060 10.83294000 -3.38607788 -9.66507550 -3.42254433 +C 11.33610300 6.96721020 10.91563180 0.98701648 1.59389553 0.40895950 +C 8.90364560 7.64384900 11.25637220 0.62881269 3.35369682 -8.76718278 +C 12.76274500 7.39117460 10.50577300 -3.78098167 3.27322503 0.77395191 +C 9.64621420 12.62528480 9.18849800 4.45564610 -1.90172175 -1.80675972 +C 9.41731800 11.88895820 7.82937360 1.98922691 5.60811956 -0.23088988 +C 10.40129540 11.65383380 10.15463800 -4.88487142 4.55368484 2.17343474 +C 8.78111360 12.86385840 6.79241520 0.35309966 -2.25900743 2.23203928 +H 10.60487080 8.86320620 11.33443020 2.79408692 7.56449334 5.44345388 +H 10.29541540 8.38708800 9.82556700 -0.23176244 0.88111609 -2.28619101 +H 11.05932100 6.12711000 10.33319180 -0.71147338 -0.99310956 -0.96551685 +H 11.36923140 6.60925620 11.92664240 0.04193749 -0.34236564 1.04404383 +H 8.58485920 6.79697940 10.62250860 0.21938933 -0.14259547 0.10683206 +H 8.89195040 7.40007320 12.16285240 -0.34765280 -1.94602360 7.86052581 +H 12.75516600 7.72087020 9.50331440 0.03766399 0.49699213 -1.60244524 +H 13.07763180 8.24572200 11.10736880 0.17510482 0.21202631 0.22752814 +H 13.42109440 6.66871280 10.59849520 3.43077179 -3.86133415 0.56066379 +H 7.86668080 8.91294100 10.20213220 -0.48191537 1.27943848 -6.82844215 +H 10.32851860 13.48807960 9.03379920 -0.31014402 -0.05607331 -0.07801809 +H 8.77572080 12.97203980 9.57358380 -2.99757107 0.98651491 1.48428902 +H 8.86177000 11.08900640 7.98271640 -2.96511052 -3.99788862 0.60406436 +H 10.36286000 11.57516280 7.43796760 0.99027801 -0.41163024 -0.27680577 +H 9.76813640 10.85435360 10.29487960 -1.51847438 -2.42168155 0.34468961 +H 11.26309940 11.34371220 9.81284840 4.85778909 -1.38757013 -1.86387204 +H 7.84164540 13.16363200 7.13830600 -1.81594469 0.75456619 0.72312216 +H 9.35461720 13.69725860 6.60180420 1.61606580 2.05839276 -0.33730209 +H 8.61319020 12.35378440 5.91323280 -0.35210346 -1.22746016 -2.43588356 +H 9.84656360 12.36544840 11.88931480 -5.70536797 0.54278671 2.94159129 +O 7.94514860 8.72826400 11.05245420 0.64204644 -1.72379984 7.44457986 +O 10.60751640 12.27237460 11.45933700 6.27051553 -0.82161173 -3.47191576 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=5.0 energy=-158.14895435 stress="-0.0005177156995249548 0.0005031181016719028 -0.0006636608013098278 0.0005031181016719028 -0.0022066790852525715 -2.0714445317163877e-05 -0.0006636608013098278 -2.0714445317163877e-05 -0.0022506826982654723" free_energy=-158.14895435 pbc="T T T" +C 10.14082060 8.19320260 10.74178720 -0.15175550 0.72359493 -0.48668418 +C 11.28549760 7.26979220 10.83205820 2.31197165 -0.68888380 0.29637719 +C 8.80494520 7.62817700 11.17110040 0.73990805 0.41121694 -1.66369339 +C 12.71224640 7.78174880 10.40420680 -6.04306870 2.00211980 -0.99192360 +C 10.14057140 12.06148100 9.30494200 -1.40008630 0.93687371 5.06600794 +C 8.69801760 11.77873260 9.88397420 3.15536599 5.51018107 1.15811274 +C 10.24372920 11.88643680 7.94427620 1.37644762 1.19433038 -4.96699301 +C 8.61955660 11.92447480 11.36925120 0.26023452 0.67682065 0.28422077 +H 10.36569460 9.06094380 11.32782080 0.05233312 0.99764628 0.69452738 +H 10.08401660 8.55821820 9.72017020 -0.22860329 0.23118003 -0.70474076 +H 11.12415020 6.38404500 10.27408860 -0.50722026 -1.26347824 -1.02381675 +H 11.41175840 6.88179820 11.83004040 -0.11816655 -0.11716301 1.03705935 +H 8.61863140 6.74243360 10.58787300 -0.39688101 -0.84252989 -0.67676680 +H 8.89535160 7.30506940 12.14527320 0.04103501 -0.73419005 2.66242874 +H 12.62552500 8.12338380 9.39877640 0.10297159 0.29583520 -1.33098236 +H 12.91273340 8.62193460 10.95327500 0.87157448 2.39384657 1.73624313 +H 13.43191900 7.13167680 10.47117540 3.99545792 -4.02734009 0.55210960 +H 7.63574180 8.81762480 10.27149980 -0.61768459 1.41731423 -4.20067288 +H 10.47329860 13.05573760 9.63340440 -0.18046815 0.31264155 -0.09394089 +H 10.78611800 11.41129020 9.84298400 1.05209515 -1.10619836 0.65989429 +H 8.39056380 10.90773340 9.58487540 -1.88982869 -5.27281134 -1.78387041 +H 8.08521700 12.54642140 9.46655520 -0.95826232 0.62944801 -0.71496150 +H 9.99907920 10.92593320 7.61732480 -0.55464855 -2.26909820 -0.47982731 +H 9.56854660 12.52714300 7.37557540 -0.25150301 0.45114814 -0.13213398 +H 9.21396440 11.21372240 11.87247980 1.05424626 -1.24539814 0.69062108 +H 8.92736780 12.88756240 11.78630940 0.14611221 0.41706940 -0.36460002 +H 7.64095560 11.75896580 11.74847020 -1.36595762 -0.22573239 0.25821884 +H 12.19381540 11.67427800 7.78086340 1.81298742 -1.51843102 1.23524896 +O 7.74136600 8.53736980 11.12241320 -0.06999637 -0.81356674 4.08731137 +O 11.56139400 12.20162220 7.35325560 -2.23861009 1.52355436 -0.80277356 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=5.0 energy=-156.46723264 stress="-0.0012738379548822337 0.0005757633696710599 -0.0002450555668475274 0.0005757633696710599 -0.0018713225252924627 3.9528057754567376e-05 -0.0002450555668475274 3.9528057754567376e-05 -0.001779102474093473" free_energy=-156.46723264 pbc="T T T" +C 10.61827940 8.69720220 11.10547740 -1.25400618 -3.41339647 0.49914775 +C 11.34926600 7.34039520 10.87174240 -1.14276259 2.18674844 -1.78088042 +C 9.12179460 8.52307280 11.46964020 2.61536951 1.58256854 -0.85263691 +C 12.74885680 7.49880740 10.33028940 -1.13371487 -2.71859527 4.92217081 +C 9.50862380 11.56931120 9.13326440 -2.81559697 7.26145387 2.14919654 +C 9.03563120 11.77468320 10.62296320 1.39766280 -5.32362422 -1.40600206 +C 10.59798340 12.56676680 8.83411740 1.65547491 -1.69496450 -0.95855864 +C 8.01591480 10.65706920 11.05852260 4.17919688 -2.02263622 -1.77729582 +H 11.09642820 9.19503100 11.87150740 1.11980918 1.32586933 2.09522556 +H 10.70989200 9.26619120 10.26913280 0.26615084 1.90591447 -2.82802651 +H 10.73948280 6.77132380 10.18960300 -0.43523378 -0.48035046 -0.81828744 +H 11.26594480 6.80986600 11.75109880 0.36950903 -1.41984929 2.40094759 +H 8.58126860 8.16491160 10.65880440 -1.23262233 -0.95671624 -2.11049565 +H 9.05763560 7.84586180 12.23115460 -0.16026069 -2.35028632 2.27257554 +H 12.78812920 7.95116160 9.47076880 0.22531851 2.61208488 -5.07594329 +H 13.30329240 8.01553460 11.06515920 1.04999756 1.08323233 0.88997059 +H 13.19245080 6.53173880 10.30442060 0.66981930 -1.12570580 -0.46385692 +H 7.64676780 8.66694980 7.66135740 -5.49318438 0.38817653 0.40512787 +H 9.77532160 10.66990320 8.91027500 1.70065942 -5.85311998 -1.19375439 +H 8.63701320 11.87119360 8.51738280 0.04311260 -0.35270784 -0.16581601 +H 8.66601940 12.68649900 10.81686600 -1.46216285 3.64250261 0.45719985 +H 9.90614240 11.61317080 11.24702680 0.47129623 0.11554990 0.52155386 +H 10.36383120 13.56728620 9.05210520 -0.85327995 1.73304459 0.44514339 +H 11.49756340 12.35182780 9.44369040 -0.08378157 -0.12741180 -0.09633925 +H 7.64921320 10.11693560 10.18052320 -0.11828809 -0.11614007 -0.39085211 +H 8.28437100 8.62184520 7.61472560 5.50138284 -0.38666282 -0.40080007 +H 7.23710660 11.09252180 11.49061700 -3.58975754 1.78478079 2.36992475 +H 10.40643480 12.71627020 6.90946760 -3.85814698 1.33613639 -3.12944373 +O 8.54246380 9.65200140 11.98585160 -1.38966684 2.76300825 0.55168982 +O 11.07339720 12.48562780 7.45912320 3.75770601 -1.37890363 3.46911527 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=5.0 energy=-157.80702426 stress="-0.00047731562180588274 0.0004307085505063937 -0.00035646828981615364 0.0004307085505063937 -0.001818153930211188 0.00018452587945789605 -0.00035646828981615364 0.00018452587945789605 -0.002556496672604549" free_energy=-157.80702426 pbc="T T T" +C 10.19513760 8.07423480 10.86486800 -1.94998134 0.95090058 1.06247311 +C 11.22642380 7.02925640 10.96922260 2.30219200 1.52476649 0.66111046 +C 8.78121820 7.65411420 11.39952720 0.26194416 1.93148222 -5.21266527 +C 12.64472020 7.50246100 10.49314040 -7.54220041 4.55360519 -2.23184686 +C 9.99960540 12.38465100 8.84594640 0.94294261 -3.72108234 0.20432940 +C 11.14474660 11.42728780 9.30818340 -1.77651159 -0.67548561 -1.49034570 +C 8.64135840 11.96789040 9.25712180 -0.72297345 -0.10263309 1.11254793 +C 12.54561820 11.71763980 8.88204240 -3.94950169 4.29518917 -2.40518476 +H 10.43206040 9.00076700 11.40480320 0.39174832 0.03990856 0.24811562 +H 10.06208760 8.40487960 9.85807980 -0.12538554 0.20900971 -1.29467062 +H 10.95301200 6.18081300 10.44332560 -0.67232502 -2.08491788 -1.25506234 +H 11.32657180 6.75939580 12.00337600 0.06349196 -0.48549802 0.99651097 +H 8.44994020 6.81218760 10.79094520 -0.22876143 -0.53217181 -0.15130946 +H 8.84665660 7.36221360 12.34690640 0.02765289 -1.03372297 4.38120243 +H 12.55456920 7.82394660 9.43435820 0.17395018 -0.23906084 0.10661282 +H 12.89669060 8.37207840 11.00564380 0.63867456 1.78101280 1.24942776 +H 13.30664580 6.85337800 10.58794240 6.04358602 -6.07931906 0.84276505 +H 7.72098340 9.02869900 10.43629920 -0.08221877 1.01488091 -3.54993673 +H 10.17314580 13.30465820 9.18327860 0.85336708 4.20333980 1.57602079 +H 10.02078360 12.42596420 7.81088220 0.11697809 0.16512480 -2.64635159 +H 10.84320080 10.41245020 8.99554700 0.11167054 -0.08715555 -0.20934577 +H 11.06176940 11.37433320 10.33870760 0.03861178 -0.05038001 2.65362920 +H 8.39640020 10.98551580 8.92033060 -0.02627628 -1.43662831 -0.61463881 +H 8.52732060 11.91179680 10.33857980 0.23172499 0.02770556 0.54164494 +H 12.54542680 11.76038460 7.79449820 0.39187530 -0.23939586 -0.50977774 +H 12.75744400 12.74652060 9.17382120 0.49979211 0.30496159 0.28811054 +H 13.21050200 11.09539380 9.22983800 3.76768248 -3.53659125 1.94693612 +H 7.62315920 12.95643560 7.97802620 0.09990615 0.67968272 -4.87339463 +O 7.79714760 8.72020340 11.29082700 0.68054142 -1.54506135 4.16016161 +O 7.59826620 12.83345500 8.86644920 -0.56219711 0.16753387 4.41293151 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=5.0 energy=-157.82230868 stress="-0.0010248852771176326 -0.0008306481524711562 -0.00041505028931701667 -0.0008306481524711562 -0.001781667484683846 -0.0004783398222458946 -0.00041505028931701667 -0.0004783398222458946 -0.002125534997695555" free_energy=-157.82230868 pbc="T T T" +C 10.31300780 8.05864500 10.31447340 -0.28657651 -1.56817294 6.71223897 +C 11.35960740 7.00498640 10.86303540 0.32466189 2.59222382 -5.66336153 +C 8.87837580 7.66566500 10.77560740 1.63501369 4.93548151 -0.85757132 +C 12.76460460 7.48036980 10.46256260 -0.40011477 -0.47786271 1.23542665 +C 9.71224500 11.83881200 9.24526940 1.83704764 -0.49871839 -4.03052957 +C 10.34591120 12.92609220 8.29309020 -1.48963347 -2.08867103 -0.67870729 +C 9.53688720 12.26295260 10.59697300 -2.77148942 -0.08914569 0.18548147 +C 10.61057860 12.48829500 6.82938400 -2.83574031 -3.35303759 4.27649107 +H 10.56883220 9.02362440 10.77342480 -0.12017558 0.17939530 -0.00531876 +H 10.31373980 8.16111020 9.34329340 0.32225292 0.35284116 -5.51436073 +H 11.17090500 6.11532480 10.31036740 -0.27224649 -1.37459555 -0.32868632 +H 11.27624820 6.84254780 11.84071140 -0.43986994 -0.59913642 4.32017753 +H 8.59787800 6.78049500 10.38841920 -1.31152687 -3.16872572 -1.73069756 +H 8.88229340 7.59332600 11.80937380 -0.01359105 -0.31390360 2.58619344 +H 12.90393400 7.66765940 9.42760600 -0.20202082 0.10815383 -1.41447632 +H 13.01190580 8.39820000 10.96391260 0.18926953 0.80926975 0.50420165 +H 13.51748320 6.76313540 10.74447960 0.59534035 -0.57741292 0.26273202 +H 8.19582680 9.47037180 10.66567560 3.06559459 8.22773533 3.10787395 +H 8.81073560 11.54861780 8.76395140 -1.48621105 -0.37358971 -0.25349382 +H 10.33900020 10.92076820 9.14008900 -0.01760392 0.33593139 0.40665867 +H 11.24687700 13.17461340 8.70652040 2.79015044 0.98540139 1.26658280 +H 9.73833540 13.79726720 8.30388120 -0.84571634 1.13197117 -0.00106658 +H 10.42139940 12.53144800 10.99477400 3.53307916 1.17539110 1.70732582 +H 8.86908020 13.11176920 10.63537980 -0.50485706 0.82224957 0.03400007 +H 11.21363540 11.61135940 6.81189620 0.78700682 -1.02293906 0.00199762 +H 9.68458100 12.22679320 6.37368800 -1.08919032 -0.28967007 -0.66312130 +H 11.03889020 13.18302420 6.30891700 2.66872699 4.42312802 -3.13605289 +H 8.76494960 11.46084600 12.23178640 0.06795357 0.02942115 -0.15408038 +O 7.93742840 8.70395300 10.39052140 -3.07458060 -9.18331478 -3.25455291 +O 8.98101860 11.19344400 11.31931280 -0.65495306 -1.12969830 1.07869557 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=5.0 energy=-158.22990061 stress="-0.000694608931095445 0.0005144516461539919 0.00027695834793696673 0.0005144516461539919 -0.0010982669558125162 0.00017403390885879544 0.00027695834793696673 0.00017403390885879544 -0.003104855835130159" free_energy=-158.22990061 pbc="T T T" +C 10.22356660 7.96531920 10.82245260 1.28785757 -1.09043993 -1.69125260 +C 11.28656540 6.92339720 11.10234860 1.66994062 1.31109364 -0.49226586 +C 8.83891440 7.59876720 11.18613740 -0.58641428 0.08177153 -1.11661660 +C 12.77192200 7.23902700 10.68364160 -4.93479268 5.17516106 -1.21908020 +C 9.54975640 12.50337200 8.87505320 4.16625899 -2.67160159 -0.36655587 +C 10.89094360 13.08803820 9.39091040 -1.74388287 0.83524701 -0.80734115 +C 9.48415720 10.99655080 9.20869520 -2.74103235 2.32286406 -2.09456540 +C 11.06009420 14.56382300 9.06339960 0.79239784 -1.25466800 1.14311291 +H 10.52159920 8.82891340 11.30181280 0.52011282 2.37288382 1.41016162 +H 10.30772820 8.20877040 9.75859280 -0.25688276 0.06068394 -0.45811300 +H 11.04835120 6.03046740 10.64910260 -0.84395707 -2.43238044 -1.35556507 +H 11.31326980 6.69872160 12.11992160 -0.08246775 -0.36095391 2.30593535 +H 8.55637920 6.70624360 10.62067180 -0.31088935 -0.38416247 -0.32912422 +H 8.81643060 7.30882040 12.20130200 -0.27946356 -0.24822501 1.64487687 +H 12.75875940 7.47683960 9.60662240 0.23998240 -0.18038708 -0.06151054 +H 13.04917520 8.20044840 11.16899580 0.21281758 -0.34552324 -0.01862824 +H 13.42651000 6.54110500 10.88235080 3.41559935 -3.95661023 1.19744610 +H 7.93891660 8.97249440 10.19901360 0.36748052 2.98365478 -7.71037642 +H 8.76785200 12.97431500 9.26834520 -3.50938127 2.15808757 1.87056733 +H 9.52979540 12.62938080 7.82044840 -0.14751322 0.13014561 -1.45422126 +H 11.70254140 12.53236000 9.01390460 1.28365837 -0.90953469 -0.83991243 +H 10.93178380 12.94846280 10.43229420 0.01008620 -0.16334386 1.89199781 +H 10.26192080 10.50230100 8.76829660 2.52431818 -1.48013440 -1.35486626 +H 9.53384000 10.85219420 10.21981240 -0.04011898 -0.44517101 2.94787377 +H 11.08136280 14.70863260 8.03462860 -0.01523122 0.35158095 -2.30627379 +H 10.27744440 15.14409760 9.46371160 -1.22839258 0.91785261 0.68250161 +H 11.99836620 14.93546500 9.44996860 0.54473317 0.28105508 0.31986316 +H 8.16469180 10.44835140 7.88231840 -0.35756877 0.40060004 -5.55341805 +O 7.90431960 8.65516420 11.00231520 -0.43855553 -3.04939329 7.93808521 +O 8.23997480 10.39177280 8.76603240 0.48130065 -0.41015254 5.87726523 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=5.0 energy=-157.36403681 stress="-0.0012287219489053726 0.0008488851555709831 5.4927957915187674e-05 0.0008488851555709831 -0.003215859832873677 -0.0004535324449043415 5.4927957915187674e-05 -0.0004535324449043415 -0.0014555475218678213" free_energy=-157.36403681 pbc="T T T" +C 10.33855260 8.24619560 10.85071320 -0.61388520 -1.10519704 -0.96159686 +C 11.47983140 7.21840280 10.89407320 -2.28403309 -0.04147805 2.37304811 +C 8.91622780 7.84993160 11.36358060 4.49652965 -4.93108597 -0.29400638 +C 12.79803660 7.63976960 10.42823120 -3.53582299 2.51282651 -1.08215000 +C 9.77608280 11.69314580 9.23774920 -2.09534156 -0.93031287 -0.33570447 +C 8.60857140 12.01646720 8.37255420 -2.06187190 -1.18451236 0.42912002 +C 10.82190440 12.63869300 9.18359120 3.70687589 2.70689002 0.86711777 +C 7.39292000 11.01781120 8.40871300 5.01842024 0.15556487 2.98725233 +H 10.60517820 9.09619940 11.37929940 0.76462889 2.11931232 1.35659475 +H 10.21278580 8.58279480 9.82354920 -0.06459409 0.15416666 -0.70014525 +H 11.11694060 6.37719840 10.38769760 -0.46656895 -1.75540644 -1.24021264 +H 11.50151280 6.85956920 11.94553920 0.30120306 0.08848966 0.00187699 +H 8.61224640 6.94167740 10.78053500 -0.05555482 0.01493960 -0.02155011 +H 9.04389760 7.47374120 12.38708380 -0.00958142 -0.06267306 0.34396207 +H 12.70115420 7.97887400 9.43045920 0.12605191 0.36643618 -1.63634168 +H 13.08078460 8.46550520 10.96515560 1.13714295 2.36043954 1.61168415 +H 13.48118100 6.94925160 10.48725480 3.94592473 -4.07568381 0.32033001 +H 7.89347620 9.18366340 10.49882240 -0.02831017 -0.04096669 0.11590024 +H 9.44212820 11.57003340 10.22168280 -0.61672344 -0.17173583 2.07965822 +H 10.13231380 10.74915400 8.96077640 0.79791102 -1.97025062 -0.63746725 +H 8.88479420 12.09225340 7.37842480 0.96993381 0.08953127 -2.49432223 +H 8.20881740 12.96961220 8.58196600 -0.51106004 1.63955124 0.65575154 +H 11.20836500 12.82056940 8.18635140 0.09062944 -0.11086461 -0.81915053 +H 10.54544780 13.65583780 9.53340360 -0.09327491 -0.33871807 0.16218872 +H 7.75659500 10.05017480 8.18564620 0.40853069 -1.50169420 -0.53828561 +H 7.04811900 10.97838980 9.41063620 -0.71537077 -0.02139881 1.37044118 +H 6.64902180 11.25061180 7.81392940 -3.79292316 1.40693244 -3.25246781 +H 12.27112580 11.52837540 9.81407000 3.78202044 -11.14534390 -3.10897794 +O 8.02630420 8.78364000 11.38007760 -3.72857332 4.39374566 -0.19259031 +O 12.00899560 12.28891280 10.02081680 -4.87231288 11.37849638 2.64004299 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=5.0 energy=-157.9509101 stress="-0.00074810419428135 0.0002587824679360095 7.902534486914417e-05 0.0002587824679360095 -0.0015420166840072768 0.00033716204130495323 7.902534486914417e-05 0.00033716204130495323 -0.003316067236923696" free_energy=-157.9509101 pbc="T T T" +C 10.33485040 8.18050700 10.96480980 -0.24398059 -3.60795457 4.23191944 +C 11.37905660 7.05496340 11.13946720 0.53360913 2.05558564 -1.17363127 +C 8.97584340 7.80586860 11.59540960 1.67951335 2.29860276 -1.31577413 +C 12.73448120 7.47960920 10.48313460 -0.14681351 -1.94994406 6.34058108 +C 9.38035700 12.18777460 9.01452120 4.81180593 -0.21380568 -2.83292186 +C 9.69401700 10.89565720 8.20865540 -2.18891454 1.15956636 1.37955139 +C 10.66765380 12.90737240 9.55895580 -0.45616521 -2.80743494 -2.12384309 +C 8.43071440 10.14626660 7.81487000 2.41986285 1.42263103 -0.98577872 +H 10.67398460 9.01495820 11.45818280 0.97945559 2.43420392 1.34836624 +H 10.23075240 8.41241280 10.00885900 -0.64231716 0.94536747 -4.68856499 +H 11.02161720 6.19576080 10.64799800 -0.57638237 -1.55239416 -0.81581673 +H 11.48944040 6.79461200 12.17351600 0.27168676 -0.07625959 0.93739363 +H 8.60419060 6.99812400 11.09351860 -1.16541306 -2.81828549 -1.48250308 +H 9.05688440 7.56365440 12.60783800 0.32944657 -0.39116825 1.98488124 +H 12.65825680 7.68106940 9.53201300 -0.49458646 1.16096760 -5.38561529 +H 13.12483940 8.32215780 11.04635700 0.19653896 0.55768048 -0.00298865 +H 13.45153900 6.66918640 10.65841100 0.22088340 -0.11907633 -0.26395354 +H 7.90676160 9.11077040 10.64970840 -0.57189705 0.92502270 -3.83968717 +H 8.94765540 12.85988940 8.35930560 -1.37596747 1.69713818 -1.50492241 +H 8.76572460 11.99629240 9.76268880 -3.07250999 -1.01404511 3.79225287 +H 10.29284500 10.28581560 8.79990500 1.31448970 -1.45768666 1.39190122 +H 10.27127400 11.11767780 7.37633280 1.19009110 0.67095894 -2.01229764 +H 11.15892320 12.18535140 10.17986340 0.70340079 -0.80499030 1.00634390 +H 11.37209880 13.07427000 8.73694660 0.01353231 0.18238634 -0.32449018 +H 7.85866360 9.92872620 8.61940320 -2.03835943 -0.80414144 2.91341330 +H 7.85461540 10.72636520 7.16081920 -1.14668910 1.11211391 -1.20306782 +H 8.66535680 9.26383420 7.31239960 0.46266249 -1.89257339 -0.98373901 +H 9.87381360 13.95869580 10.87274580 -2.35899507 -0.34664508 3.00808199 +O 8.06280300 8.86182360 11.50806360 -0.36327535 0.12810854 4.12674335 +O 10.44065720 14.07958120 10.17102220 1.71528744 3.10607117 -1.52183406 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=5.0 energy=-158.46755696 stress="-0.0004913833717077293 -3.709881871220974e-05 0.00028548366894257457 -3.709881871220974e-05 -0.002023223100322998 0.0005243773308716103 0.00028548366894257457 0.0005243773308716103 -0.001607700821844373" free_energy=-158.46755696 pbc="T T T" +C 10.12698780 8.25659320 10.73896860 1.21970766 -2.24842425 4.83112909 +C 11.17729500 7.09284000 10.89945000 -0.14289933 4.36838879 0.94808670 +C 8.79752480 7.81590020 11.26312920 -0.43391022 -0.58813803 -1.93573193 +C 12.51432700 7.54568720 10.48059540 1.11410016 1.43127414 0.12588529 +C 9.86830660 12.24285380 9.28212900 0.05109577 -1.19156557 -0.14919893 +C 11.28446580 11.71238920 9.25757720 -0.10027161 1.01071577 2.09444843 +C 8.97442940 11.50422920 8.26461620 -0.17626384 7.59466662 -0.94778815 +C 12.20518920 12.31064620 10.34577660 -0.54533967 -2.20561700 -2.03384181 +H 10.44384460 9.07772320 11.39478380 0.20115697 0.31799556 -0.14124792 +H 10.08328000 8.57031520 9.79037580 -0.21821385 1.26659014 -3.97805338 +H 10.87797280 6.31043360 10.36093080 -1.33154513 -3.52411645 -2.42591520 +H 11.23490960 6.79034520 11.90792580 -0.21505995 -0.43590743 1.66213600 +H 8.39144340 6.98181340 10.67336260 0.14678278 -0.49696395 -0.36330760 +H 8.79181380 7.46306560 12.24825480 0.63369269 -0.68451550 1.92044794 +H 12.56680660 7.85819700 9.45933040 -0.22570310 0.34216922 -1.18871577 +H 12.92149820 8.41296700 11.04277000 -0.38672968 -0.14987952 0.12570433 +H 13.26557920 6.80745700 10.55707460 1.04784070 -1.33895375 0.27148313 +H 7.66529700 9.17301840 10.43679680 -0.22912871 0.51794029 -1.48776671 +H 9.44822020 12.09611900 10.26674760 -0.33832996 -0.14370899 0.71486001 +H 9.89885720 13.31076160 9.13380360 -0.24734779 0.76582388 -0.44471119 +H 11.71182280 11.86583580 8.32725700 1.02794023 0.56992601 -2.30893960 +H 11.27615020 10.67006980 9.37330140 -0.11305323 -1.97072522 0.32436838 +H 9.38071480 11.74414440 7.26157280 0.04131988 -0.48968365 -0.04981724 +H 8.93401320 10.53473380 8.41917040 -0.51150459 -4.95512226 0.85088334 +H 12.27088760 13.31775020 10.22132180 0.19529508 3.35549517 -0.33086914 +H 11.84006760 12.11564960 11.29389120 -0.87930668 -0.51548869 2.26162673 +H 13.19663280 11.92121200 10.27060960 0.99717226 -0.52773606 -0.07255505 +H 7.60441940 12.97657160 8.17550480 0.45297306 3.73885859 -0.60230963 +O 7.84812900 8.81681200 11.29058180 -1.21179823 1.27584329 1.60945730 +O 7.61289460 12.07695760 8.30882320 0.17732834 -5.08914116 0.72025256 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-butanol perturbation=5.0 energy=-157.55733441 stress="-0.0009095019432204663 0.00027888180004579933 -0.00014694085966779826 0.00027888180004579933 -0.0022321415214599043 0.0013427958204294379 -0.00014694085966779826 0.0013427958204294379 -0.0021830582874524493" free_energy=-157.55733441 pbc="T T T" +C 10.25512580 8.31207220 10.73673900 0.93270108 -0.46374708 1.29849893 +C 11.26380540 7.23722860 10.89931380 1.76487274 -1.05216493 -0.21078574 +C 8.87811040 7.97194980 11.13991180 0.50312307 0.87987867 0.86128802 +C 12.71326300 7.59991180 10.39892440 -1.13743233 -1.08218738 5.18777200 +C 10.12294520 11.83225720 9.17966500 -3.39720046 3.09149092 -1.30317028 +C 9.55798020 13.00527000 10.07368960 1.72642040 -11.34609443 6.14448493 +C 9.07655880 11.40226940 8.13065860 4.73296817 0.33824070 -0.57997790 +C 10.50366580 13.20197140 11.24125700 -1.15020507 0.28462176 1.30847490 +H 10.61985380 9.16495700 11.25955620 0.14981518 1.15320736 0.95011106 +H 10.30919060 8.60536320 9.75406020 -0.25369201 0.81611401 -3.03375393 +H 10.98708560 6.34416380 10.35403060 -0.45429640 -0.57177643 -0.46748900 +H 11.31397600 6.88751420 11.93482640 0.12084412 0.10885635 0.37765874 +H 8.52649040 7.15902180 10.59179940 -0.82093018 -1.93057130 -1.23854685 +H 8.86540700 7.70184200 12.17668540 0.01106863 -0.44055856 1.01644666 +H 12.74523640 7.87212200 9.44407500 0.10002585 1.17003893 -4.31670441 +H 13.07401160 8.40575660 11.03964000 0.18349695 0.52711340 -0.03564332 +H 13.40726380 6.78529460 10.60825780 0.06036764 -0.40001189 -0.21123728 +H 7.91063540 9.32034220 10.18808580 -0.44257326 1.09591191 -3.70277473 +H 10.96584780 12.19240880 8.69009500 1.90258643 0.72044781 -1.23536696 +H 10.40288640 11.02405800 9.71878360 0.82190511 -2.69691547 2.24578671 +H 8.61277520 12.58761600 10.51953040 0.24023885 0.55140081 -0.39582581 +H 9.39243760 13.76218280 9.60390380 -1.90992843 9.01187280 -5.68436169 +H 8.24556120 11.09372560 8.57615000 -4.00446030 -1.62375032 2.21292849 +H 8.83093200 12.19940360 7.51058400 -0.56190628 1.88656953 -1.22914988 +H 10.67242940 12.32236640 11.89233080 -0.34065656 -0.05511717 -0.37171827 +H 11.45492460 13.50578620 10.92628720 1.84493393 0.58247301 -0.72616759 +H 10.15242340 14.00234680 11.91827620 -0.06092051 -0.03912793 -0.02886658 +H 9.96874080 9.77456840 7.71305620 2.48658876 -4.30954046 3.03335580 +O 8.01262480 9.05686700 11.05267520 -0.72399786 0.17767333 3.50998519 +O 9.59111660 10.42129500 7.23844100 -2.32375727 3.61565206 -3.37525121 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=5.0 energy=-140.2100474 stress="-0.0004198737213279901 -0.0005960569313033381 3.5331997274891207e-06 -0.0005960569313033381 -0.0023645435221170343 0.0014718658600963153 3.5331997274891207e-06 0.0014718658600963153 -0.002837248871931611" free_energy=-140.2100474 pbc="T T T" +C 10.28068720 9.75420640 11.96631500 -0.07813938 -3.97295620 2.70496014 +C 11.50182980 8.80585880 11.71507960 -3.12439028 -0.73901041 -0.37102948 +C 8.88204060 9.07272880 11.82456620 1.77789630 6.78817718 -4.65067241 +C 12.80559220 9.47514640 11.72709200 0.82119965 -7.16555376 7.15545450 +C 9.93452520 10.79712180 7.07276420 0.75009515 -3.94642053 2.54221378 +C 9.58927080 10.67204160 8.61288600 1.96421833 -1.05860464 -2.74800929 +C 11.33746560 10.23157360 6.75003260 -3.18842434 -0.59240205 0.15859446 +H 10.35122440 10.14018380 12.98025320 0.07152988 0.31761145 0.47563199 +H 10.36862540 10.52603380 11.34202500 0.06290632 3.37349737 -2.76502238 +H 11.28827640 8.32342680 10.74950640 0.19586753 0.02351313 -0.43425153 +H 11.36977740 7.95192400 12.39919820 0.56108640 0.07829923 0.32690346 +H 8.89162960 8.53201560 10.93871860 0.03729987 -1.57600636 -2.00563664 +H 8.68002080 8.49123360 12.56065580 -1.77372173 -3.57259869 5.19785254 +H 12.89387520 10.15984440 11.11322200 0.89902765 6.87743861 -6.18312508 +H 12.97706760 9.83920720 12.76251520 0.14473352 0.26804339 -0.30953673 +H 13.59598700 8.69530280 11.58737480 -0.14057639 0.54320409 -0.16288182 +H 7.90492060 10.47561240 10.90609620 1.26029528 6.13828606 -13.56532756 +H 9.20294840 10.20602380 6.57894860 -0.98613821 -0.60500130 -0.85468983 +H 9.83301980 11.75485920 6.79105400 -0.26893590 3.85013572 -1.20216723 +H 9.76865780 9.64964200 8.89896040 -0.25162366 -0.92645327 0.18189128 +H 10.36153180 11.19147380 9.09619160 1.35652028 1.38298582 1.29023085 +H 11.44670660 9.19791800 7.00735740 -0.09674612 -0.95532169 0.27143057 +H 11.53628720 10.34039560 5.73543340 0.38147422 0.12407783 -2.22974150 +H 12.04199700 10.75674840 7.24412060 2.70910619 1.91671594 1.93569998 +H 8.20966540 11.90906660 8.74195040 -0.84271682 4.13326416 -1.01103500 +O 7.85643440 10.12226260 11.63542360 -0.75403641 -7.41720345 14.70484217 +O 8.33826920 11.04532500 8.97614480 -1.48780735 -3.28771763 1.54742077 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=5.0 energy=-141.10207564 stress="-0.0009874695707455926 -0.00021962084294071358 -4.4707599068718105e-05 -0.00021962084294071358 -0.0016670957030107728 0.0005103457942057121 -4.4707599068718105e-05 0.0005103457942057121 -0.001936021547019693" free_energy=-141.10207564 pbc="T T T" +C 10.42919260 9.43614560 12.50015780 -0.50034770 0.24922022 -5.59084889 +C 11.51016660 8.60681200 11.92746820 3.21082009 0.21808049 1.03854705 +C 9.13176880 8.83322780 12.15060960 -2.39626271 1.67643735 -0.18968954 +C 12.94631560 9.26091300 12.08399460 -2.00813027 -1.49155944 -5.50649035 +C 9.36775640 11.44379320 7.95748720 -1.99159556 -2.69980915 -2.46308817 +C 9.72831980 10.36524280 6.84106280 1.93933505 7.15652940 -1.80629539 +C 10.14909200 11.26732160 9.17003220 -2.78548415 -2.88260781 0.31627110 +H 10.51999280 9.58372180 13.46937480 0.48100680 0.79857911 4.91204995 +H 10.47183780 10.39346780 11.94994640 0.05111147 0.33787061 0.37572250 +H 11.41671700 8.32356100 10.91651940 -0.61392579 0.06325083 -1.74955873 +H 11.59091040 7.65353020 12.40316600 -0.16795340 -1.08498506 0.88391288 +H 8.96929720 8.59039300 11.10733300 0.47419957 0.16020523 -0.91321737 +H 8.96364720 7.92522280 12.62148120 -0.24182126 -2.07381587 1.41496610 +H 12.97438340 10.15611720 11.45080180 0.07180857 0.25408593 0.02615816 +H 13.12350100 9.50703540 13.01093500 1.04363516 1.40967690 5.31416238 +H 13.74444140 8.60792200 11.71099540 -0.02725255 -0.20989267 0.03241171 +H 8.03425520 10.42606700 12.16919760 0.55503410 6.42456128 -3.22399420 +H 9.44365460 12.38183400 7.51117700 0.54682651 2.00842227 -0.90688798 +H 8.25849500 11.32844200 8.06284600 0.36743006 -0.02844677 0.59702816 +H 10.79643500 10.59199440 6.56122560 -0.46588360 -0.57281516 0.39150651 +H 9.64004880 9.45344740 7.17552080 -0.66382026 -5.35820202 1.85427972 +H 11.13066980 11.40591620 9.03609900 4.06907792 0.50817859 -0.53898199 +H 9.79500100 11.90095400 9.88681660 -0.80144257 2.05411990 2.38997205 +H 9.95924200 10.24880760 9.56806780 0.34225646 0.09640877 -0.01289465 +H 8.19763880 10.45952060 5.71698640 -5.57884045 -0.90899230 0.59170795 +O 7.96755700 9.64782080 12.55792320 0.07267506 -6.73084419 3.18921413 +O 9.06577460 10.60651460 5.59190340 5.01754343 0.62634356 -0.42596309 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=5.0 energy=-141.38962055 stress="6.313655978171168e-05 0.00023244598951521539 0.00033770655680260447 0.00023244598951521539 -0.0018985898499012726 -6.413628102293178e-05 0.00033770655680260447 -6.413628102293178e-05 -0.002657859267646605" free_energy=-141.38962055 pbc="T T T" +C 10.36442860 9.75720940 11.99062720 0.33817654 -1.89175853 -1.99490907 +C 11.57474900 8.84183180 11.61505500 -2.16556731 -1.18677697 -0.39809131 +C 8.98666760 9.09153120 11.78684660 1.03481028 4.83936854 -1.42560873 +C 12.92618640 9.44918300 11.59447120 -4.67766909 3.44368086 1.62478152 +C 9.00051560 10.87811000 7.39685680 -0.31737668 -2.38007441 5.85870478 +C 10.26664820 10.38769520 8.17603980 -0.27586334 2.87600126 -2.81664122 +C 7.75388340 10.10827600 7.94824220 0.89899501 0.65844343 -4.05734544 +H 10.44683180 10.07365140 12.96749380 0.23160686 0.81159887 2.61168490 +H 10.43326060 10.62430560 11.37274280 -0.09357222 1.12345931 -0.73473871 +H 11.33130380 8.37236320 10.63092940 0.16515820 0.22727170 0.14845843 +H 11.52777740 7.99575360 12.30181040 0.15586553 -0.40124480 0.37085500 +H 8.90599640 8.77363680 10.78674560 -0.13031456 -0.66329167 -1.80115746 +H 8.87000800 8.31047820 12.38248000 -0.63881775 -3.66953385 2.96675346 +H 12.90417740 10.23742480 10.90961100 0.26650732 1.49706730 -1.63533128 +H 13.07892780 9.94054900 12.52187640 0.55779322 0.45942937 1.42185886 +H 13.64052980 8.83990920 11.39592600 4.81059513 -4.21112998 -1.31938481 +H 8.01651400 10.78018120 11.61229780 0.62911952 3.38345506 -2.14765782 +H 8.88605860 11.86419980 7.65597860 -0.31441641 2.89445475 0.43349601 +H 9.10378880 10.78764920 6.41518640 0.52085289 -0.61162687 -4.53320534 +H 10.16168240 10.45303120 9.21615820 -0.20423597 0.37930430 1.72726355 +H 10.42263440 9.40931620 7.91456820 0.56149522 -3.04286019 -0.56611402 +H 7.59291800 10.22203540 8.94143940 -0.38423822 0.53642725 3.40455838 +H 6.86749820 10.44229940 7.40094200 -0.27780448 0.08256446 0.01873250 +H 7.85989820 9.07072360 7.72408760 0.06894961 -1.22297699 -0.11063733 +H 11.57785700 11.13026640 6.93836980 0.98199502 -0.49133883 -6.96712033 +O 7.90508020 10.00979540 12.07828120 -0.48831086 -3.75228068 2.29643448 +O 11.43417580 11.16940440 7.79853140 -1.25373346 0.31236730 7.62436102 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=5.0 energy=-141.43427655 stress="-9.519433626727405e-05 0.0004074732657589408 -0.0002924290080865472 0.0004074732657589408 -0.0017717984104539996 0.0006843040372493744 -0.0002924290080865472 0.0006843040372493744 -0.002612075775959295" free_energy=-141.43427655 pbc="T T T" +C 10.42602300 9.73230020 11.95875820 -1.89447306 -1.52654700 -2.77533247 +C 11.51492260 8.80032120 11.61333800 2.59051331 1.30688062 -0.18787656 +C 9.05979040 8.98801080 11.94238280 0.10564035 4.15744507 -2.54601084 +C 12.93449580 9.48871400 11.58814540 -2.32733582 -2.03567567 -0.90874477 +C 9.15635020 11.17990960 8.39501860 -3.14199349 -1.29186928 -5.48400547 +C 10.04630080 10.34460200 7.41180380 1.14123292 0.48179141 4.35331981 +C 7.73246140 10.52066060 8.52289760 4.82210629 -0.02343954 -1.73677592 +H 10.56618800 10.17710360 12.86777840 0.40680361 1.36648901 2.71699767 +H 10.40023600 10.49869480 11.18122200 -0.15112875 0.46300151 -0.09579222 +H 11.38415160 8.27866680 10.69600080 -0.40322098 -0.28148551 -1.38802616 +H 11.59808420 8.03027520 12.30133620 -0.02963589 -1.83862394 1.92753465 +H 8.91190020 8.49234880 10.98981040 0.13210357 -0.42884494 -0.62420002 +H 9.01400400 8.29414380 12.67424020 -0.40022322 -2.29537466 2.79445152 +H 12.93947360 10.16568480 10.80355160 0.02435337 1.86554922 -1.68713128 +H 13.15079040 9.96531800 12.47410320 0.53756900 1.18773757 2.32193618 +H 13.69388680 8.79333880 11.34187180 1.01812285 -1.11435527 -0.05614292 +H 7.91084280 10.50583600 11.45952060 -0.06473197 4.48338310 -5.47395492 +H 9.58738620 11.32894540 9.27755100 2.09600542 0.48238907 3.86403109 +H 8.99328740 12.14097900 7.89146300 0.11682525 0.42346306 0.15428180 +H 10.19897320 9.36218180 7.88891640 -0.13221208 -0.18486490 -0.24606246 +H 9.64649700 10.21544060 6.47283600 -1.25504755 -0.16908893 -2.50789416 +H 7.85018360 9.58269080 8.91690880 0.27250777 -2.74303826 1.38397068 +H 7.12841740 11.04163340 9.08967660 -3.27613153 2.93251835 3.11773981 +H 7.29064300 10.36553680 7.60458480 -1.03501437 -0.08708818 -2.47189094 +H 11.33317320 11.70724540 7.01818780 -0.13506468 4.78057423 -2.12109703 +O 7.95545420 9.93051440 12.11392960 0.45450653 -5.30555133 5.96098070 +O 11.36427260 10.89054680 7.37945420 0.52792315 -4.60537481 1.71569424 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=5.0 energy=-141.89471453 stress="-0.0009127860131111958 -0.00025220924756612205 -0.00048821664843007556 -0.00025220924756612205 -0.0021149208557968246 0.00012295200631603175 -0.00048821664843007556 0.00012295200631603175 -0.0013953667535628544" free_energy=-141.89471453 pbc="T T T" +C 10.54945460 9.75195400 11.68341600 -2.33305839 0.51833127 0.84993949 +C 11.63788460 8.75618940 11.58094900 -3.52536681 -0.78022715 0.29292518 +C 9.06964320 9.19579580 11.68996880 2.00114907 3.24622306 -4.56236644 +C 12.91444980 9.28717240 11.62634480 5.11670048 1.63665909 -0.50818776 +C 9.57127520 9.94989960 7.84011520 1.26199891 -5.93154479 -1.64012360 +C 9.29982620 11.26065280 8.13012220 -1.49888361 4.13552762 3.19494475 +C 10.73202960 9.72720480 6.81110940 -1.91623647 3.09495226 1.97628427 +H 10.60563780 10.36594060 12.57937060 0.33684816 0.18616174 0.62790831 +H 10.60728320 10.47689200 10.89904360 0.08151185 0.68757613 -1.07735452 +H 11.47255540 8.21103840 10.70703920 -0.24786474 -1.19620699 -2.06685488 +H 11.46978780 8.04187380 12.33625140 -0.07865972 -1.30181283 1.50043987 +H 8.97318780 8.59122580 10.78881940 -0.07793270 -0.65163589 -0.45866509 +H 8.91035760 8.62778380 12.47637840 -0.88872575 -2.85354539 4.17684466 +H 13.14738900 10.02237780 10.84722180 -0.23897090 0.19228219 -0.41628719 +H 13.15856000 9.81742100 12.52002420 -0.01521211 0.60475626 1.23852693 +H 13.74371500 8.57302660 11.53921140 -0.03317525 -0.44023962 -0.08234551 +H 8.15105580 10.73274200 10.83921400 0.21317358 0.10132606 -0.52655375 +H 9.83412260 9.37183640 8.73001240 0.04490609 -0.06940758 0.40902078 +H 8.68935080 9.41364400 7.43578760 -0.08419004 0.15814673 -0.02368498 +H 10.11390320 11.78544880 8.61744360 0.54037240 0.11086994 0.47511698 +H 9.09738840 11.85191280 7.30746840 -0.59811528 1.35463253 -2.36180641 +H 11.61158500 10.18107620 7.17667820 1.41227968 0.70673744 0.57101401 +H 10.92947000 8.76395060 6.63216360 0.57774197 -4.05813571 -0.54956033 +H 10.49514240 10.19544260 5.90256400 -0.42138390 0.83059404 -1.65512433 +H 7.40801580 11.18477560 8.67408360 -4.38054157 -1.76975417 -2.36802622 +O 8.08437560 10.20897880 11.65563480 -0.30136254 0.07841541 0.96457500 +O 8.15460660 11.48106260 9.06556260 5.05299759 1.40931834 2.01940077 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=5.0 energy=-141.77015196 stress="-0.00022903584114014307 0.0001538291514183603 0.00021058722591491208 0.0001538291514183603 -0.001066010805442406 0.0005313326189811295 0.00021058722591491208 0.0005313326189811295 -0.0019945529653306" free_energy=-141.77015196 pbc="T T T" +C 10.25919080 9.76846900 11.86909220 0.01994723 -4.67569454 -3.42959321 +C 11.49652240 8.80237420 11.63419320 -0.68891236 5.33576008 -3.60410585 +C 8.95274760 8.91185480 11.70120520 1.28813142 6.35631580 -4.78900706 +C 12.77158480 9.60383120 11.76537600 0.27786387 -0.20083455 0.86604544 +C 10.56592560 10.71975720 7.95606140 -3.23108015 3.49370046 3.45541072 +C 9.00126860 10.62521800 7.92518340 3.75421401 -2.78818861 -3.39505254 +C 10.94882120 12.19399840 7.93426760 -0.50482743 0.20677155 -0.15884304 +H 10.28806260 10.14549840 12.78663940 0.14567772 1.73442104 4.30584001 +H 10.27830300 10.57384040 11.16817260 -0.05244356 0.71519659 -0.84071233 +H 11.44297440 8.45063980 10.58332280 -0.13469255 -0.22638792 0.27203225 +H 11.46460280 8.03731200 12.25592620 -0.12641913 -3.82181190 3.07131170 +H 8.91648420 8.55418580 10.67503860 0.28377163 -0.68452681 -0.39671410 +H 8.88478480 8.19621360 12.34594900 -0.45803178 -4.50939969 4.18637777 +H 12.88442760 10.43217580 11.08842160 -0.32838053 0.58797548 -0.69581024 +H 12.89805720 10.02758760 12.76694640 -0.11087668 0.06418176 0.30899466 +H 13.63610000 8.99091140 11.60634140 0.88685390 -0.67013474 -0.15378256 +H 7.65137240 10.28613060 11.12046880 -0.41046491 1.85782400 -3.26518898 +H 10.85727200 10.33153720 8.91127060 0.43834859 -0.63409408 0.79581355 +H 11.02045260 10.21371600 7.22613440 1.63800460 -2.25464199 -3.22181127 +H 8.53685740 11.15369460 8.63783840 -1.61742588 2.18403645 2.99160038 +H 8.69727960 10.95299460 6.95469140 -0.53969404 0.88260786 -1.05795322 +H 10.48887820 12.80115100 8.72635420 -0.17932433 -0.22670469 0.17928485 +H 11.99736720 12.33721180 8.03252920 1.35766241 0.09803423 0.14031924 +H 10.67350240 12.67644000 6.99942280 -0.20473182 0.13380803 -0.48403830 +H 8.96218580 8.69300520 7.38673420 0.12540668 0.38186608 -0.09037327 +O 7.83957180 9.77500900 11.84757880 -0.60663133 -1.86319616 4.11938599 +O 8.59968160 9.29109720 8.06201460 -1.02194560 -1.47688373 0.89056940 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=5.0 energy=-141.33105391 stress="-0.0009927420481306278 0.0007227985572662777 -0.00011761203949281845 0.0007227985572662777 -0.002064167362739737 0.0002875165222233656 -0.00011761203949281845 0.0002875165222233656 -0.002199559813973788" free_energy=-141.33105391 pbc="T T T" +C 10.24976660 9.70930820 11.91175440 4.15246752 -0.25070445 0.99968949 +C 11.50292940 8.78907280 11.58279360 0.90058491 4.15831172 5.80913863 +C 8.97981740 9.07438020 11.68875500 0.45781369 0.14248440 -2.15820160 +C 12.92411760 9.47954160 11.69260720 -5.89811358 2.10207096 1.37436743 +C 10.02339660 10.96497900 8.42393560 1.70457069 1.33037543 1.79052147 +C 9.24003160 10.32270980 7.36465720 0.26532712 1.68238279 -0.96786437 +C 11.22995020 11.88853120 8.01963860 -1.48611416 -4.17462271 1.41751961 +H 10.36767440 10.08516160 12.93305840 -0.15061722 -0.14821021 0.45495316 +H 10.40707920 10.58673020 11.34714160 -0.23927811 1.40172090 -1.24679055 +H 11.39143040 8.39913380 10.71426240 -0.73542101 -2.72266322 -6.13972914 +H 11.50044140 8.02815880 12.30867800 -0.08355095 -1.57066037 1.06443514 +H 8.98985740 8.61035720 10.71338580 0.05769188 -0.71944406 -0.98297383 +H 8.80245540 8.33675720 12.37233100 -0.43593836 -2.42970459 2.10339177 +H 12.90553840 10.27858220 11.02278020 0.32017818 1.58126333 -1.60848259 +H 13.03521280 9.95231740 12.64939100 0.17341045 0.09827294 0.98739118 +H 13.65559200 8.86681960 11.50353780 4.22463021 -3.61416380 -1.08061258 +H 7.86611320 10.51496100 11.03334480 0.09950102 0.56701921 -0.86804530 +H 9.39081520 11.56454080 9.06112000 -0.75934179 0.49699418 0.35046539 +H 10.41685740 10.22497820 9.12382920 0.20496683 -0.52131144 0.08870306 +H 8.90756400 11.11422660 6.67797560 -0.55160607 -0.01200663 -0.09038467 +H 9.91991160 9.76716180 6.78812860 1.14955937 -1.44207840 -1.27627403 +H 10.92793440 12.62946540 7.43867840 -1.44585492 3.58032508 -2.87431664 +H 11.71864700 12.27948700 8.84152340 0.89833641 0.89437933 2.19130114 +H 11.93990440 11.30727360 7.51854020 1.38365730 -1.03897550 -1.18588261 +H 8.45495520 8.86781520 8.26087600 1.46876528 -3.81696437 2.45293651 +O 7.93707160 9.92865680 11.78010320 -2.83909023 1.40942311 1.30722962 +O 8.16339740 9.58192140 7.79957880 -2.83653446 3.01648636 -1.91248569 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=5.0 energy=-140.90084523 stress="-0.000900497499008319 -0.00017308427572831052 1.0864844595790022e-05 -0.00017308427572831052 -0.0012298919447570559 0.00013599047518943801 1.0864844595790022e-05 0.00013599047518943801 -0.0031244557091966775" free_energy=-140.90084523 pbc="T T T" +C 10.36119080 9.77387420 11.78182260 -0.61109837 -5.08484982 1.44151130 +C 11.52807620 8.73393660 11.71088020 0.35777234 4.06687112 -1.95707847 +C 8.99311000 9.00756840 11.67991540 0.40670385 4.93327710 4.30310587 +C 12.90111780 9.47343140 11.67052580 -2.46179162 -1.82920411 -3.61533019 +C 9.45126020 11.27659700 8.25067760 0.00808334 4.04618643 0.21717283 +C 9.86235980 10.13810240 7.45328860 3.81967909 1.10858115 3.47253741 +C 9.18292520 12.58715540 7.39867460 -2.73772381 -3.55761328 1.68489207 +H 10.42379100 10.23092720 12.72056040 -0.10690035 1.06832247 1.70036022 +H 10.41910700 10.47307000 11.05598120 0.33307065 2.42132973 -2.70557178 +H 11.39004520 8.15608080 10.83037380 0.04897688 -0.78721262 -1.27917325 +H 11.50665500 8.07285080 12.47813160 -0.22860253 -2.08641042 2.83814528 +H 8.93529960 8.48676500 10.84633900 -0.44283557 -2.60478920 -4.36439513 +H 8.86355200 8.36795620 12.54794080 -0.10412252 -0.24152022 0.27452455 +H 12.93846080 10.12979520 10.79046200 -0.04151713 0.20303293 0.00662655 +H 13.06902520 10.00610360 12.49583660 0.69235463 2.30158848 3.57879191 +H 13.65675260 8.76328760 11.52516200 1.56949089 -1.22422761 -0.08453281 +H 7.91268980 10.49406360 11.08307980 0.20868367 6.07316594 -9.04912896 +H 8.56907520 11.09440640 8.79352960 -1.65823699 -0.63167307 0.78170113 +H 10.15639920 11.60180700 9.04179580 0.38199626 -0.48399775 -0.25267793 +H 9.21584740 9.91190040 6.76080400 -3.81531382 -1.35903825 -4.04267845 +H 10.79658360 10.38220260 7.00874360 1.26618170 0.38625599 -1.13250361 +H 8.38080420 12.37781780 6.70381160 -0.43246769 -0.09165661 -0.56242848 +H 8.85999180 13.39046240 7.97799660 -0.54649830 1.50548408 1.39883033 +H 9.99116640 12.85132400 6.89061100 3.84033650 1.24565636 -2.42774422 +H 10.71210780 9.10818340 8.86974880 2.43526309 0.61811292 2.06777980 +O 7.90099260 10.01927020 11.77583840 0.38530255 -7.23169745 8.92228532 +O 10.04246400 9.02307040 8.24978560 -2.56678674 -2.76397429 -1.21502129 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_1-propanol perturbation=5.0 energy=-141.62615756 stress="-0.001567792144380291 0.0001326574219350886 -0.0001387424252196403 0.0001326574219350886 -0.00029553071980514573 0.0003274481621995217 -0.0001387424252196403 0.0003274481621995217 -0.0012332217024945869" free_energy=-141.62615756 pbc="T T T" +C 10.33349340 9.78904500 11.91619700 1.80853482 -1.51137503 -2.13061740 +C 11.49498540 8.73541500 11.68106540 0.36239419 5.82506069 -4.08136735 +C 9.05689020 9.12513240 11.78835440 -2.61210035 -2.28258330 -0.07112077 +C 12.86237000 9.53384280 11.66715720 -1.44083057 -4.45019397 -3.97464729 +C 9.56131720 11.36252600 7.44046700 3.34763576 -0.44725853 2.71258862 +C 9.74576940 10.01865900 8.18548240 -5.21552402 0.60878415 -2.97539455 +C 9.86615360 12.53083660 8.44897040 4.13300829 -1.47194351 -4.75838671 +H 10.42971980 10.23999320 12.84694020 0.25304369 1.04919216 2.04835647 +H 10.37077300 10.56546380 11.13890400 0.34886440 0.20026556 -0.06497265 +H 11.33892260 8.29920560 10.67145340 0.05689433 -0.07859216 0.37210102 +H 11.48697960 8.03523560 12.36771100 -0.05403701 -3.73252489 3.65988554 +H 8.89284780 8.53331500 10.85267660 0.77629200 0.13706517 0.02656315 +H 8.83703740 8.37644220 12.58460560 0.56441791 0.11069790 -0.04562732 +H 12.88499880 10.22991400 10.86611720 -0.19452673 1.01204050 -0.90381437 +H 13.03410560 9.97628580 12.52391760 0.98459537 2.37166498 4.63658562 +H 13.66414680 8.81342960 11.42434180 0.11920537 0.11835727 0.29192827 +H 7.96713780 10.65786040 11.25581900 0.10072621 0.73990864 -0.71955141 +H 10.26235880 11.34382200 6.60709480 0.24229479 0.30555153 -0.28892143 +H 8.61814420 11.45171820 7.06918000 -3.08144868 0.18997956 -1.12835417 +H 10.66167760 9.90220080 8.53734260 4.53450746 -0.64993867 1.44099839 +H 9.05960300 10.00239920 9.02250840 -0.46902376 -0.03169815 0.71357389 +H 10.94540020 12.47840740 8.74631360 -0.62681083 -0.15308305 0.18757136 +H 9.82273280 13.42839320 7.88482220 -0.33844522 1.36679405 -0.45225393 +H 9.27017440 12.55526660 9.22766200 -3.14028781 0.07460446 4.10517545 +H 8.60672680 8.91730720 7.02393080 -5.15197049 0.41109326 -1.65159299 +O 7.92561380 9.95506400 11.89990340 -1.06751834 0.49077791 0.95349104 +O 9.44484880 8.88900920 7.32240420 5.76010922 -0.20264655 2.09780351 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=5.0 energy=-158.12736994 stress="-0.0013352685104915496 -0.00023254788839320456 -8.786432667436413e-05 -0.00023254788839320456 -0.001194590849193847 0.0009578443849927884 -8.786432667436413e-05 0.0009578443849927884 -0.0021258321247374927" free_energy=-158.12736994 pbc="T T T" +C 10.72827780 9.32890120 11.77112240 0.63727540 -3.81815721 5.54856262 +C 11.98711300 8.41352860 11.77367480 -0.13445087 4.81248614 -3.57150214 +C 9.47356960 8.49543680 11.87555640 -1.28996515 1.24764093 -0.24331755 +C 13.25596600 9.30481600 11.60190080 -0.87278088 -3.21249374 1.52820286 +C 9.73032300 10.72607560 8.04763160 -4.34885298 -0.28835796 -1.86679489 +C 8.90598100 12.01671980 8.25813380 0.93856731 -1.32940030 2.68864650 +C 9.62730360 10.30420100 6.53306640 5.18568505 -0.69263106 3.79855124 +C 9.00359120 12.62472280 9.69183300 0.43650681 -3.37762992 -2.66660199 +H 10.76648740 9.94073720 12.69127460 0.04329128 0.29665929 -0.23670035 +H 10.69000140 9.91041560 10.98376180 -0.07263003 3.07310180 -4.30215027 +H 11.90831660 7.79611560 10.92301060 -0.08276611 -1.15046171 -1.43193637 +H 12.05437300 7.81511540 12.56018560 0.23782777 -2.55328546 3.91032985 +H 9.49705840 7.67043000 11.20566620 0.22298883 -1.18805061 -1.13235786 +H 9.27962940 8.05525380 12.83891000 0.21542469 -0.09883856 0.88310503 +H 13.21038180 9.93972500 10.79954040 -0.20071358 1.69630492 -2.26305208 +H 13.39240520 9.83377420 12.49203180 0.23740288 1.38245776 1.62230136 +H 14.11484980 8.66048780 11.53957680 0.80717032 -0.41211873 -0.36632674 +H 8.35100300 9.53394320 10.76554900 0.58867933 2.49600674 -7.41441754 +H 10.69528660 10.86303300 8.37266740 2.81978105 0.26297620 0.71783086 +H 9.22562840 12.71164140 7.56953900 0.89663876 1.88112605 -1.84664297 +H 7.89869060 11.80171040 8.04637920 -1.68946711 -0.48109402 -0.43389823 +H 8.70725860 10.17351240 6.21119520 -4.71510651 -0.59378230 -1.43014271 +H 10.15988940 11.01208840 5.98703440 0.85889984 1.60074194 -1.42582279 +H 10.23462340 9.37955780 6.42896440 -0.38329212 -0.01388563 -0.13534620 +H 9.98877220 12.82164640 9.88705240 2.91243584 0.85612100 0.59271298 +H 8.72180440 11.90810520 10.39992060 -0.80797036 -1.25010541 1.33549785 +H 8.45592120 13.45524260 9.78606040 -2.30149734 3.40775712 0.37234763 +H 9.52548120 8.86298340 8.67859320 0.26843727 -0.51461429 -0.12632526 +O 8.27166080 9.26081740 11.58631560 -0.33317652 -2.54637377 7.50412717 +O 9.07216260 9.69774800 8.83166000 -0.07434286 0.50790080 0.39112002 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=5.0 energy=-159.02386808 stress="-0.000576498026502722 -0.0003505822408764985 -1.928556414995717e-05 -0.0003505822408764985 -0.0008844764937915639 1.3727181956392708e-05 -1.928556414995717e-05 1.3727181956392708e-05 -0.002064366822646873" free_energy=-159.02386808 pbc="T T T" +C 10.90232120 9.69490540 11.84323060 4.97182060 1.25127253 1.37287749 +C 11.93657500 8.58119080 11.66218460 0.95922607 0.58291436 1.60373083 +C 9.56474680 9.30556680 11.87267760 -3.89071312 0.60779917 0.95574893 +C 13.42424380 9.04988320 11.51372800 -2.02669800 -2.31510271 2.31752723 +C 9.34502100 11.09263520 7.98708420 -1.17095086 -0.93328209 0.24044323 +C 8.83322060 9.61233960 8.00243280 1.19749276 1.95456926 3.80877950 +C 10.68191600 11.21648900 7.34079320 0.18626938 0.55549721 4.07166988 +C 7.46926160 9.46651720 8.60031480 -0.05983126 -0.88010962 -0.17533166 +H 11.21412720 10.27150100 12.75269800 -0.36662039 -0.20887179 -0.16036211 +H 11.10529220 10.38323560 11.05924980 -0.04928017 0.97738452 -1.23481404 +H 11.70259320 8.04302820 10.80834680 -0.68727842 -1.32416208 -2.13355968 +H 11.84651320 7.84842360 12.48803280 0.16371161 0.13233956 0.02764947 +H 9.33271840 8.68131700 11.07380140 -0.44040671 -1.59414235 -2.00016782 +H 9.30666620 8.72860980 12.75227680 -0.19098985 -0.16916687 0.67179534 +H 13.55038200 9.69636620 10.74024340 0.39281522 2.08386507 -2.52143568 +H 13.71082820 9.50174720 12.43207060 0.46964093 0.84079882 1.02802220 +H 14.07100280 8.19368520 11.40926500 0.38403069 -0.59317393 -0.31301984 +H 8.76422540 10.87517760 11.07357880 1.09279653 2.94726145 -5.00455114 +H 8.59103480 11.65604460 7.43499740 -0.28460504 0.38807532 -0.41954190 +H 8.89616860 9.23450020 7.05474900 0.17608529 -1.12348108 -2.78461240 +H 9.55646580 9.07454640 8.66733240 -0.13947467 -0.00804286 -0.48382585 +H 11.40903480 10.63246480 7.90227600 0.33626051 -0.27061737 0.16581726 +H 10.66212040 10.90625200 6.39946540 -0.10531323 -1.50216637 -4.41647021 +H 11.00928260 12.22520160 7.35552980 0.49337528 1.39616788 -0.02823424 +H 6.73653620 10.02023160 8.08071460 -1.08044782 0.95859538 -1.00488941 +H 7.35701420 9.74688300 9.62166200 0.36272858 0.43353436 1.15712291 +H 7.13071680 8.43975340 8.55829700 -0.10296738 -0.71656927 -0.10612132 +H 9.64472800 12.49981880 9.34217420 0.28050920 0.80183921 -0.03526276 +O 8.61800980 10.41223580 11.81793300 -0.80002582 -3.26469298 5.46424392 +O 9.32580360 11.59806060 9.34454260 -0.07115989 -1.00833271 -0.06322814 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=5.0 energy=-158.51113278 stress="-0.0012331538448073702 0.0006802251860695733 -0.0002522095596415783 0.0006802251860695733 -0.0012696810536308135 -0.0005329868685598536 -0.0002522095596415783 -0.0005329868685598536 -0.0018724054084012759" free_energy=-158.51113278 pbc="T T T" +C 10.75167440 9.58628740 12.07127720 -1.36212465 -4.71693145 3.87583918 +C 11.81639260 8.61496280 11.83676320 1.48315339 -2.12865161 -0.48658896 +C 9.43159820 8.85250460 12.47938220 0.27777748 2.52108890 -4.34652962 +C 13.16705660 9.19919120 11.61921200 -0.27094346 2.66320872 -0.46049275 +C 9.36639900 10.28600480 7.90014720 0.30208283 -3.89855015 0.47053872 +C 8.54414380 11.47400760 7.98106660 -1.12730663 0.14861291 -4.45250059 +C 8.80998500 9.06943640 8.74100360 -1.35055147 1.86862297 -3.35444494 +C 8.98972220 12.56088720 6.98150560 -0.92371214 0.30720740 2.69696960 +H 11.01209360 10.17108660 12.87516960 0.68895997 1.81973964 2.23066869 +H 10.62957860 10.16166900 11.29791020 -1.01509308 3.37041344 -4.75851758 +H 11.61797680 7.99019120 10.96239140 -0.43183330 -0.17050146 -0.45834973 +H 11.94397440 7.84996800 12.62347540 -0.40542298 0.17288712 0.36322625 +H 9.17289100 8.16243600 11.65475480 0.06470143 -0.34371387 0.07097668 +H 9.50190220 8.33702800 13.34678900 0.41715594 -1.71026953 3.03256785 +H 13.18859540 9.94311840 10.78888480 -0.26416065 -0.12201954 0.15623323 +H 13.53332820 9.75602000 12.47263800 0.01555295 0.38507039 0.69093212 +H 13.94471120 8.55668520 11.38410740 1.49143891 -2.00085626 -0.51023093 +H 8.30073600 10.37479660 11.87438460 0.18071379 -0.04135327 -0.24523219 +H 9.51876700 9.93123900 6.88069680 -0.54307430 -0.12382182 -0.79493088 +H 7.51105220 11.17717880 7.75032960 -0.15794348 0.04188424 0.01825642 +H 8.56339520 11.80846680 8.91939260 0.03438962 1.65855413 4.15972349 +H 8.61385380 9.35271620 9.71045760 -0.55072681 0.73165613 2.48037875 +H 7.90046520 8.71857620 8.24476160 -0.43172018 -0.07784059 0.14928194 +H 9.46028160 8.27288940 8.71391400 1.92681282 -1.96401288 0.01372383 +H 8.91806800 12.24304960 6.00818080 -0.21715777 -0.97421440 -2.64702539 +H 9.98949800 12.84562940 7.18233820 1.38040344 0.36101051 0.23181903 +H 8.37279420 13.44560920 7.09683540 -0.30734425 0.44290553 0.00737214 +H 11.26910900 9.90056680 8.31353440 1.48702848 -2.24394242 -0.44528288 +O 8.37580880 9.78101600 12.63534580 -0.87026616 0.31024611 0.83683367 +O 10.62697420 10.55997720 8.38289640 0.47921027 3.71357112 1.47478482 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=5.0 energy=-158.20959592 stress="-0.0008479309786218547 -0.0002637138967793881 0.00033858187852543655 -0.0002637138967793881 -0.0015366329891711274 -5.272204006935414e-05 0.00033858187852543655 -5.272204006935414e-05 -0.0024486889267183597" free_energy=-158.20959592 pbc="T T T" +C 10.77728080 9.53725480 11.93056540 -0.05710855 -3.57190065 2.80071562 +C 11.95855540 8.54290740 11.80303460 -1.17318874 0.33671422 0.39308279 +C 9.39792320 8.87476680 12.11365800 0.93740237 0.41089708 -1.66238094 +C 13.29072580 9.23730520 11.70733000 -0.34384861 -2.19445068 -1.70796977 +C 8.92262240 11.25875800 8.29399080 3.02210234 -1.81612041 -0.19413333 +C 9.23136480 9.94859300 7.46751860 -1.15293857 -0.17514912 5.01501106 +C 8.44684100 12.36627020 7.43989620 -2.08972354 -2.04927551 2.00990580 +C 9.64440520 8.70728320 8.33817540 -1.24454521 3.16962712 -0.87409916 +H 10.94281320 10.16958880 12.76307480 0.27517766 0.98186145 1.23141772 +H 10.74790540 10.10834640 11.12018680 -0.12546871 2.70292099 -3.90867889 +H 11.75069900 7.91127780 10.94350000 0.14217612 -0.26618125 -0.55870241 +H 11.93723940 7.86355480 12.65275820 0.05505710 -0.29429152 0.48153556 +H 9.30731160 8.05089660 11.38604660 -0.10232444 -0.13363259 -0.21483916 +H 9.31986600 8.42996000 13.06206780 -0.25113793 -0.58566047 1.68631730 +H 13.29296220 9.86705120 10.85404280 0.06591703 1.02672177 -1.07081806 +H 13.50990960 9.78850520 12.54409740 0.60829889 1.51389920 2.32983677 +H 14.08292320 8.50340500 11.53228740 0.27770112 -0.12734672 0.13229458 +H 8.40203200 10.19352580 11.17755240 0.45376321 2.42596423 -4.81216915 +H 8.25332540 10.99423420 9.08496180 -1.06799295 -0.14260031 0.71413681 +H 8.32379620 9.71968120 7.04134100 -2.37146068 -0.65051479 -1.54074691 +H 9.91270080 10.15914240 6.76277420 2.76335361 0.81472370 -2.78320441 +H 9.06954900 12.55288920 6.68327440 2.57962607 0.81808983 -3.25444881 +H 7.46283240 12.11838640 7.10021020 -0.91750134 -0.23950612 -0.68143882 +H 8.31449540 13.19066540 8.03772000 -0.24199431 2.57009907 1.45475428 +H 8.92156340 8.49767880 9.07557440 -1.31885819 -0.34669186 1.00535915 +H 10.51193500 8.94680180 8.84026940 2.33681258 0.45071647 1.23171002 +H 9.79441080 7.87953220 7.75466380 0.38781240 -2.33762713 -1.68235629 +H 10.13549780 12.37974900 9.31374580 -0.78118712 8.30559700 3.68578726 +O 8.32776540 9.79725060 11.97238620 -0.73352975 -2.22095633 4.89199033 +O 10.20953180 11.60061500 8.96975260 0.06760814 -8.37592668 -4.11786893 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=5.0 energy=-157.02250362 stress="-0.001161533226636882 0.00018283591596395364 -0.0007271418736707609 0.00018283591596395364 -0.001065727347305454 0.0006994926436015562 -0.0007271418736707609 0.0006994926436015562 -0.0031791645277264554" free_energy=-157.02250362 pbc="T T T" +C 10.81501100 9.49677920 12.09615500 1.37136278 -1.85215370 1.39579819 +C 11.95827480 8.44822660 11.78330400 1.13751408 4.17929043 4.21151105 +C 9.47901660 8.83044300 12.29882220 -0.06570226 4.13538480 -2.36479359 +C 13.33456780 9.20177280 11.61824860 -0.61737844 -4.00076074 3.54932388 +C 9.04995960 10.60371380 8.48644600 3.36818742 -3.54043596 -0.19821264 +C 10.00130660 10.74814540 7.25581700 3.73559283 2.88279802 7.24235771 +C 8.66031700 9.09264920 8.65415900 -1.70819771 3.23598797 -0.25177210 +C 10.60917940 12.20916320 7.24533040 -4.00427228 -4.29711032 -4.79228193 +H 11.06996520 10.11087380 12.97377160 0.14687141 -0.16523375 0.16073414 +H 10.81886020 10.16875700 11.29860800 -0.41220514 1.34229788 -1.80935189 +H 11.73667200 7.91734140 10.97015620 -0.97104218 -2.35236521 -3.53763216 +H 12.02048820 7.80825560 12.66614980 0.13005381 -0.46359965 0.03127391 +H 9.31311640 8.21930560 11.46768520 -0.49560171 -1.52684979 -1.55768693 +H 9.43484680 8.28340820 13.15248800 -0.38482540 -1.53572056 2.90834884 +H 13.32325480 9.83686720 10.85895820 -0.06792562 3.00128933 -3.63076774 +H 13.62651180 9.72179460 12.53489460 -0.17423001 0.17661370 0.19000575 +H 14.11107400 8.44069560 11.46370720 0.18014538 0.03819381 -0.21065885 +H 8.54703540 10.42861540 11.71771900 2.18751287 8.45467468 -9.01239964 +H 9.65605480 10.83067280 9.37678960 0.24803441 0.38276933 0.40661574 +H 10.84749540 10.06563680 7.38182000 0.01706649 -0.35252695 0.06550067 +H 9.51655480 10.51591220 6.47053720 -3.56357768 -1.45752398 -6.09251813 +H 8.16274260 8.79031840 7.77460340 -0.93990560 -0.55583378 -1.31317525 +H 9.45779440 8.48785640 8.78200360 3.08051179 -1.99499221 0.51856932 +H 8.00828340 8.96536740 9.49446840 -0.73173492 -0.10661413 0.80222932 +H 11.12228440 12.43167900 8.01395020 3.86797187 1.43251476 5.83859065 +H 9.82251340 12.85870300 7.11139040 -2.05540721 1.88190181 -0.05099490 +H 11.15568960 12.27892300 6.36606720 1.62744456 0.32284258 -1.79890831 +H 7.33252520 11.18618760 8.97440920 -0.93473761 -0.12331994 0.71631291 +O 8.42721720 9.85942840 12.30521840 -1.95264137 -9.42062060 9.65854995 +O 8.00490760 11.41426640 8.34174460 -2.01888455 2.27910221 -1.07456796 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=5.0 energy=-157.11861356 stress="-0.0020880880151212854 0.0009659848420626761 -0.0003213625722131122 0.0009659848420626761 -0.002395790919782219 0.00019045346564078387 -0.0003213625722131122 0.00019045346564078387 -0.0013005300557684934" free_energy=-157.11861356 pbc="T T T" +C 10.90262400 9.30673240 12.18449020 -6.61456392 3.07204507 2.37869584 +C 11.91215060 8.50416400 11.81753000 6.48619628 -4.24679723 -2.59537659 +C 9.47810620 8.62343220 12.43825460 2.42719235 0.43924490 -2.21748892 +C 13.33009500 9.18465840 11.60027640 -4.78567082 2.98347548 1.57867365 +C 9.02074120 10.54481200 8.25406100 -4.04616418 3.75597775 -1.22342486 +C 9.20425820 11.92481980 7.52377360 -4.76235636 -4.15077996 -3.74769490 +C 8.34635500 10.77140960 9.52823020 -1.48877730 1.02931518 3.35850961 +C 9.46290560 11.61261420 5.98390960 5.90884713 4.09444769 5.64440232 +H 11.05667940 9.83932040 13.09197360 0.58883621 0.66135790 1.35992453 +H 10.68224280 10.07523960 11.49868820 -0.12541405 1.37737110 -1.46853251 +H 11.73569700 7.94047260 10.88721160 -0.32519820 0.01353252 -0.31565817 +H 12.10888020 7.70123380 12.51189880 -0.03612551 -0.63363852 0.82409101 +H 9.23622580 8.11047540 11.51667820 -0.47283239 -0.30336376 -0.99928028 +H 9.65015480 7.86331300 13.09796820 0.37454678 -2.27114716 2.29621188 +H 13.21437060 9.92349000 10.81898220 0.08472271 0.45481867 -0.54774622 +H 13.56118800 9.74568860 12.51091360 0.22456134 0.09323372 0.22042027 +H 14.07725020 8.57813480 11.38138760 3.41975474 -3.23320286 -1.04824133 +H 8.34189240 10.07890780 12.36228060 -1.00127189 4.47309819 -3.42067386 +H 8.34526800 9.93754720 7.67782580 -0.75820043 -0.59991792 -1.04957432 +H 8.22560700 12.44639520 7.54461340 0.27274883 0.04229358 0.31882484 +H 9.89612440 12.45149100 7.99626740 3.46167564 2.52294875 1.90080502 +H 8.91861300 11.44402620 10.22430800 -0.00795076 -0.24390045 -0.51178671 +H 7.32617820 11.23163160 9.50717820 0.47510734 -0.18114331 -0.51530435 +H 8.18307180 9.85877100 10.12233220 0.12000959 -0.39625908 -0.13753973 +H 8.79861480 11.13304960 5.51249700 -5.51938513 -3.87501548 -3.32906757 +H 10.42736560 11.12781520 5.94204720 0.46547114 -0.68356866 -0.22166180 +H 9.65205800 12.54948940 5.53555260 0.03560068 1.40394495 -1.01953909 +H 10.17996780 9.16798380 8.73971140 -0.01966148 -2.90551632 1.27444563 +O 8.46178060 9.39375380 12.91508540 -0.22933499 -2.86897669 3.94038886 +O 10.18902440 10.01291940 8.37922920 5.84763665 0.17612196 -0.72680224 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=5.0 energy=-158.03355592 stress="-0.0010045885572817367 0.0006387218841634467 -0.0006161313036181336 0.0006387218841634467 -0.0017509839075040385 -0.0001786526630610038 -0.0006161313036181336 -0.0001786526630610038 -0.00252545880240072" free_energy=-158.03355592 pbc="T T T" +C 10.82460220 9.70824040 11.83628160 0.80647690 -1.00524389 -2.76673688 +C 11.87874840 8.57150140 11.63814020 1.18693976 4.72439850 3.82832351 +C 9.38178520 9.26100120 11.84056800 3.40950340 -2.96307632 0.65109662 +C 13.32783840 9.13926660 11.63628160 -1.88600407 -2.76062691 -1.52417596 +C 9.37501760 11.08529680 7.99780720 1.48331896 -1.13870737 2.16827438 +C 9.18104460 9.54296060 8.10708800 2.00631916 2.01715977 1.37466414 +C 10.78858780 11.51211180 7.54897140 -7.33980405 3.01337156 -5.12956956 +C 7.84068840 9.07897540 8.50661880 1.48025786 -2.70682465 -3.71012609 +H 11.03363320 10.26588500 12.67618680 0.61993153 1.31877200 2.41107539 +H 10.97524320 10.41957460 10.99973400 -0.18266266 -0.00861560 -0.09641054 +H 11.69558580 8.04276840 10.83156780 -0.97186180 -2.74462198 -4.30380884 +H 11.81810260 7.96728900 12.48959020 -0.26108922 -1.54719456 1.49594092 +H 9.30069480 8.53540020 11.06421100 -0.28093164 -1.17147428 -1.42070262 +H 9.22904500 8.67419460 12.73239260 -0.26316709 -0.42506843 0.94977500 +H 13.44436380 9.80314560 10.85262960 0.30145956 1.63857979 -2.03437397 +H 13.58820800 9.63247700 12.47856320 0.59093370 1.68075289 3.20750295 +H 14.05144000 8.35528440 11.49624400 0.51689544 -0.71093268 -0.13908592 +H 8.62350840 10.73950080 10.97840300 0.03776218 0.39257752 -0.46534715 +H 8.62284340 11.43544640 7.36937440 -1.47198778 1.03059960 -1.58867660 +H 9.53718780 9.18145620 7.18612780 0.16257543 -0.88135273 -1.71362987 +H 9.96847000 9.22304220 8.81072720 -0.07315279 -0.15373185 0.25707643 +H 11.46691540 11.17519660 8.09198080 6.21582428 -3.11156486 5.06554803 +H 10.89134000 11.19582660 6.51501780 0.34072444 -0.30318314 -0.45744043 +H 10.80070420 12.60499900 7.48887460 0.21186634 0.24202720 0.20122723 +H 7.16452320 9.36334980 7.75012080 -1.39639564 0.53259040 -1.04808521 +H 7.54547600 9.41526760 9.38234420 -1.50049712 1.65973862 4.48708636 +H 7.83328440 7.97701380 8.49123960 -0.10089345 -0.00259840 0.25428255 +H 9.15936780 12.52610840 9.31082040 0.26802329 5.59898862 -0.21184508 +O 8.48816980 10.20271360 11.77566440 -3.56685048 3.62010864 0.17592485 +O 9.11848420 11.63860100 9.33246440 -0.34351443 -5.83484744 0.08221638 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=5.0 energy=-157.53849417 stress="-0.0014308684886784238 -0.0003909553677591649 -0.00024207286822494124 -0.0003909553677591649 -0.0020965614816690755 0.0008535747446602611 -0.00024207286822494124 0.0008535747446602611 -0.002802365851374181" free_energy=-157.53849417 pbc="T T T" +C 10.75839060 9.57250220 11.85758460 0.94861482 -3.73139343 1.44820821 +C 11.90379260 8.53546100 11.72461200 0.28583776 3.29989932 -2.90454435 +C 9.45264480 8.91593320 11.82899800 -2.70288061 0.17420042 1.03534205 +C 13.28551460 9.23079980 11.67410840 -1.95443425 -1.86008177 -0.62184708 +C 9.71080540 10.35489920 8.28672280 -0.72841695 0.71392111 -1.41793290 +C 9.42290480 11.84657680 8.00461740 -0.65449106 -1.10150715 -0.84158190 +C 10.07607780 9.55849740 6.99676080 4.31538902 0.91741344 7.97264702 +C 9.04149320 12.71126500 9.16752620 2.21840578 -4.70730135 0.43723568 +H 10.86581720 10.07703440 12.75233040 0.31118512 1.34201886 2.30633329 +H 10.79248000 10.25998000 11.13708840 0.41154336 2.91152057 -3.33027699 +H 11.74937560 8.00479340 10.77893680 0.00885543 -0.23241832 -0.24469562 +H 11.87378620 7.84324000 12.45975540 -0.17408998 -2.38934792 2.75981736 +H 9.36803280 8.20205480 11.05531460 0.16504425 -1.15691042 -1.51040927 +H 9.22224340 8.32512460 12.72997100 0.24059873 0.15555304 0.24083233 +H 13.34948360 9.89164860 10.86633080 0.01347517 1.27930744 -1.55630909 +H 13.46718320 9.75608580 12.53667840 0.49441034 1.45265145 2.44094979 +H 14.04394260 8.51127000 11.55177020 1.30090160 -1.15492513 -0.14548704 +H 8.25577520 10.03371000 10.85918400 -0.47090835 2.30605947 -8.38490949 +H 10.49064500 10.29498980 9.03699960 0.76661605 -0.17718907 0.31185180 +H 10.29570700 12.20448680 7.53078300 1.45868416 0.75855876 -0.68764360 +H 8.65321020 11.87618380 7.20729060 -0.07290208 -0.02524624 0.17602820 +H 9.43110560 9.58535460 6.33438920 -6.44742933 0.46650181 -6.46309678 +H 10.99595420 9.89227200 6.69651840 2.54419278 1.19749774 -1.31487327 +H 10.28596460 8.58307680 7.30185240 0.09701617 -2.20743252 0.51992052 +H 9.78425200 12.60029840 9.93317480 0.84133522 0.20529738 0.73996906 +H 8.19184860 12.33428600 9.59586420 -2.66608507 -0.91056229 1.20321876 +H 8.91607340 13.65079400 8.94544440 -0.62056146 5.42423118 -1.40196309 +H 8.51867560 8.94488300 8.81282800 0.05535170 -5.25876768 -0.10030317 +O 8.29860800 9.80663780 11.68811200 1.12351017 -2.39582937 8.59096313 +O 8.51700440 9.83758420 8.82516000 -1.10876849 4.70428065 0.74255644 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=5.0 energy=-157.65524299 stress="-0.0005649805697127297 4.994385697629573e-05 -0.00013465053552727513 4.994385697629573e-05 -0.0027835044976334735 0.0008104494368115549 -0.00013465053552727513 0.0008104494368115549 -0.0027739413634564505" free_energy=-157.65524299 pbc="T T T" +C 10.96775500 9.73144720 11.84481260 -1.22977760 -0.13128736 0.66975273 +C 11.89837200 8.63451740 11.70315220 3.21672999 -0.13627503 -2.53039386 +C 9.51847600 9.29337100 11.91787920 0.27437361 2.41657285 -3.40171216 +C 13.42279040 9.07816760 11.50043520 -1.62966055 -4.16796349 3.50253145 +C 9.38155860 11.08863180 7.97101960 -1.52016044 -1.20350262 2.99444977 +C 8.83740680 9.60612660 8.03982480 1.24631727 2.02848756 1.42379868 +C 10.75350940 11.30288140 7.48362000 -2.07173171 -4.71033510 -0.23917871 +C 7.42666100 9.33016300 8.45765880 2.72661636 3.96178975 -0.56425771 +H 11.22267280 10.29312900 12.70801600 0.15388115 0.84160851 1.34614124 +H 11.10376280 10.39115860 11.04658640 -0.00005258 1.37262101 -1.73742397 +H 11.70184300 8.02437540 10.83179100 -0.53829857 -0.26855416 -0.82636285 +H 11.85592420 7.93831120 12.46016960 -0.05220897 -1.61724327 2.37103830 +H 9.31449000 8.60837720 11.08182060 -0.06471137 -0.19917712 -0.27526092 +H 9.33315420 8.78585840 12.76389580 -0.81181786 -1.87004878 3.42728371 +H 13.54691420 9.70343800 10.73884600 0.52132109 2.77869010 -3.45584501 +H 13.72323260 9.51685420 12.42256020 0.51282183 0.90174967 0.94823388 +H 14.09069980 8.18183860 11.41160680 -0.48602414 0.42873009 -0.27217941 +H 8.72206360 10.82704060 11.10490100 1.00426471 3.36391472 -6.18227905 +H 8.67780200 11.59459320 7.40280040 -1.56393292 1.44929240 -1.58412252 +H 9.03198360 9.24093860 7.10426020 0.40335304 -1.19107664 -2.96480773 +H 9.53878000 9.09826700 8.65932820 0.79216658 -0.77785047 0.99187982 +H 11.39980120 10.71969000 8.05160180 1.60296135 -1.18708622 1.32178256 +H 10.82023060 10.92990640 6.49785000 0.17821442 -0.36207739 -1.62402774 +H 11.03255040 12.22954800 7.51879860 1.62256486 5.79491079 0.12652623 +H 6.80283820 9.89884900 7.86792760 -1.88781104 1.30110582 -1.69417673 +H 7.29001220 9.68733680 9.40565080 -0.49952956 0.79844428 2.96593836 +H 7.17964000 8.38830040 8.40275620 -1.24036889 -5.36831598 -0.35450160 +H 9.50074420 12.49281440 9.35938940 2.06383164 6.02457671 -0.03563859 +O 8.60565280 10.40735020 11.86512560 -0.86884895 -3.71140689 6.39111385 +O 9.21310800 11.66032100 9.35535000 -1.85448275 -6.56029374 -0.73830201 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_2-butanol perturbation=5.0 energy=-157.594365 stress="-0.0010906019956323657 0.0005559678118104269 -0.0007234963517450423 0.0005559678118104269 -0.0024273802398003387 0.0008342201681438991 -0.0007234963517450423 0.0008342201681438991 -0.0020301115106622332" free_energy=-157.594365 pbc="T T T" +C 10.77576140 9.52839520 11.93948900 0.43235127 -4.90359084 4.58199715 +C 11.92132220 8.45535360 11.83240420 0.53337517 4.98198628 -5.58907253 +C 9.38947260 8.80352500 11.99750980 1.62035223 3.99504663 3.70148612 +C 13.34537940 9.13711280 11.64619740 -4.25531159 0.23938855 0.32089726 +C 9.84149260 10.74121940 8.27307380 0.86589725 -1.22338873 0.02632983 +C 8.80371800 11.55225320 7.62774000 -1.57848080 1.08308271 0.58976114 +C 10.90483060 10.22985420 7.26968180 -4.13049894 -3.82507883 3.43309912 +C 7.76622940 12.21840520 8.57386500 4.06695970 -3.75763714 0.19161967 +H 10.94268960 10.11067920 12.85829360 -0.23114039 0.06323829 0.09088798 +H 10.76479120 10.16289520 11.19356640 0.17635716 3.29275586 -4.26715817 +H 11.73313240 7.94065400 10.86987740 -0.04225745 -0.39609664 0.23202476 +H 11.92694300 7.81139540 12.56607520 -0.08429516 -3.55727354 4.17437108 +H 9.34366720 8.04851220 11.36177640 -0.12014773 -3.86043329 -3.26777255 +H 9.22344860 8.43490780 13.01403960 0.16060110 -0.40814820 0.20558814 +H 13.29872640 9.86456220 10.87756960 -0.04182431 0.68813821 -1.37137930 +H 13.49636220 9.70589920 12.49769220 0.80740532 1.14162422 2.20464754 +H 14.08452460 8.46709560 11.49029300 2.63010676 -2.31661431 -0.52618930 +H 8.36374360 9.97173720 10.87436640 0.00570633 0.12237963 -0.66162217 +H 10.35613960 11.33403060 9.01294400 0.42580231 0.55103746 0.76405593 +H 9.25842220 12.32893960 7.05277560 0.70337549 0.82995455 -0.60166849 +H 8.27362140 10.95663120 6.92222400 -0.61423636 -0.87700288 -0.88681775 +H 10.41192920 9.58563360 6.57597080 -0.52252230 -0.54779547 -0.96783021 +H 11.36085520 10.94601100 6.82091640 3.03482186 4.92615176 -3.03265662 +H 11.59963840 9.61570520 7.77542580 1.20212164 -0.78802556 0.83228090 +H 8.25849160 12.80565820 9.25528620 1.39352759 1.79972718 1.91376541 +H 7.27976940 11.47946680 9.12236740 -1.12459175 -1.57809592 1.09757755 +H 7.10540260 12.74941920 8.10278400 -3.91608846 3.19393553 -3.05438218 +H 9.77778020 9.05013960 9.19033000 5.76464240 -5.66948876 2.10122839 +O 8.37131160 9.72034600 11.80695620 -1.57946866 0.91632412 0.17602251 +O 9.18566740 9.63559800 8.96961640 -5.58253967 5.88389914 -2.41109122 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=5.0 energy=-92.65061788 stress="-0.0006597536665290979 -0.0002812534112343977 7.493805516900475e-07 -0.0002812534112343977 -0.001290888465821758 0.00010100988736135228 7.493805516900475e-07 0.00010100988736135228 -0.0020626558814407585" free_energy=-92.65061788 pbc="T T T" +C 10.97850560 10.52969680 10.03125640 0.24815819 -3.92530116 -2.90125847 +C 12.22942140 9.57187300 9.92084060 -3.69246087 -0.78247086 0.23289025 +C 9.61529600 9.76265800 9.89448120 2.16092620 4.75755228 7.50579401 +C 13.51661080 10.21715200 9.92564640 -0.50355252 -0.99748510 0.26206689 +H 11.05355400 11.08373660 10.87095460 -0.13032208 1.87549915 3.17804300 +H 11.04233240 11.16949420 9.19897680 0.08358365 1.39568461 -1.42362801 +H 12.05345840 8.93892940 9.05509120 0.16325508 -0.13315688 -0.75823094 +H 12.08908620 8.85169200 10.72032560 0.30263236 -0.34665255 0.75969052 +H 9.53580980 9.24083660 9.10601280 -0.59931834 -3.93665124 -6.27087834 +H 9.54149120 9.14964740 10.79249400 -0.02064361 -0.68523704 0.04913640 +H 13.61514920 10.84626160 9.13865280 0.42981311 2.25886389 -2.79261395 +H 13.65343280 10.75513700 10.77998320 0.46844562 1.81368114 2.74086388 +H 14.27972080 9.52590940 9.88394520 2.05807614 -1.78664218 -0.18135171 +H 8.53601040 11.27527240 9.42624340 -0.14535085 3.67288564 -4.13802911 +H 6.76921580 9.83792720 10.16400260 4.82743831 2.75280482 0.15133733 +H 5.86655860 9.02186060 10.97083480 -0.44341883 -1.11223608 2.46243102 +O 8.55955860 10.68857820 10.09561800 -0.83853289 -3.16624345 3.71203810 +O 5.99363680 9.39430820 10.13560300 -4.36872866 -1.65489500 -2.58830088 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=5.0 energy=-93.34034681 stress="-0.0006290521574935716 0.0005296356337894204 0.00010444021453542858 0.0005296356337894204 -0.0013414602623066812 0.0005179523588264808 0.00010444021453542858 0.0005179523588264808 -0.0014258392366625152" free_energy=-93.34034681 pbc="T T T" +C 11.00738860 10.47067740 9.98102260 -2.26552499 -0.75661518 -0.84029343 +C 12.11218900 9.52355260 9.92316200 2.10229394 1.92496632 -0.87805171 +C 9.60497960 9.81380000 9.97540420 2.21510394 1.54277514 -3.64593470 +C 13.49579600 10.23554720 9.89554960 -2.39871253 -2.62341459 4.26932708 +H 11.04114920 11.06566200 10.82585000 0.23431868 1.41444555 2.29070227 +H 11.03684600 11.16526700 9.17414820 0.10207382 0.78906284 -1.23827393 +H 12.04343780 8.93203020 9.06738160 -0.20394250 -1.24433993 -1.93766361 +H 12.06258300 8.86424040 10.70650340 0.01632424 -1.82251399 2.42161722 +H 9.49842400 9.21028700 9.06642140 0.09192368 -0.42567533 -0.27413975 +H 9.49260380 9.22148740 10.76804000 -0.37495327 -2.74959004 3.48880627 +H 13.58987100 10.84059940 9.13245140 0.44934283 3.34304918 -4.18787332 +H 13.61836960 10.77741940 10.82659980 0.06715703 0.51495694 0.39303767 +H 14.25327400 9.52323120 9.89200040 1.68828195 -1.51822607 -0.19404690 +H 8.54622540 11.30414960 9.31102600 0.14679511 1.07480062 -1.52437338 +H 6.86488820 9.79804620 10.14280260 1.66457151 1.12804367 0.04034479 +H 5.39534900 9.68818720 10.19093300 -2.53322596 1.45786347 0.21174689 +O 8.57726280 10.72152520 10.04580220 -1.90154546 0.55726534 1.81714850 +O 6.15726660 9.17195760 10.12879620 0.89971796 -2.60685394 -0.21207996 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=5.0 energy=-93.13093939 stress="-0.0004891665374624346 -8.336346833803455e-05 0.00014116534785476255 -8.336346833803455e-05 -0.0009976483861073202 0.0005756855006032054 0.00014116534785476255 0.0005756855006032054 -0.0015049664741681394" free_energy=-93.13093939 pbc="T T T" +C 10.97881500 10.53773560 9.89126560 -1.75785507 -3.10550049 4.45185102 +C 12.08226140 9.57030860 9.93939520 3.00589724 0.03471091 -2.40730132 +C 9.61797320 9.77578560 9.86733680 0.84198037 2.74991105 2.93186579 +C 13.52377800 10.19159000 9.95097320 -2.11123869 -0.74220858 2.49522749 +H 11.00595740 11.06281640 10.85407080 -0.15867282 0.55717697 0.01097173 +H 11.05494620 11.18543840 9.13882460 0.28525164 2.83010592 -3.38373791 +H 12.07498800 8.91074780 9.06598620 -0.20481977 -0.10616535 -0.59497426 +H 12.08135400 8.87177540 10.70068600 -0.63086370 -1.35795153 2.31392380 +H 9.55698680 9.22373960 9.02892000 -0.39906704 -2.16997685 -3.40195239 +H 9.48635180 9.10694860 10.72482900 0.30850238 -0.05535233 0.15603039 +H 13.60789900 10.83448260 9.17010780 0.43503513 2.13379886 -2.70603631 +H 13.62444260 10.79881120 10.85878380 0.19290135 0.03181183 0.22155851 +H 14.32190880 9.49089020 9.91126460 0.71846410 -1.00275762 0.01876290 +H 8.57506880 11.29979420 9.31722980 0.23733786 3.30594444 -3.62723654 +H 6.82165220 9.93621820 10.01778980 5.64609569 2.90829305 0.40974809 +H 5.68131940 9.47138440 10.82354420 -1.03618423 -0.13895893 2.58652618 +O 8.52839980 10.69643180 9.97959660 -0.62241289 -3.03966962 3.50134766 +O 6.03686900 9.53066000 9.97556860 -4.75035155 -2.83321174 -2.97657483 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=5.0 energy=-93.11895622 stress="-0.0006174431190401752 0.00011033060132392615 0.00011078925238053256 0.00011033060132392615 -0.0009754852241069477 -0.0003299989109415421 0.00011078925238053256 -0.0003299989109415421 -0.001467620260758707" free_energy=-93.11895622 pbc="T T T" +C 10.92346960 10.50486820 10.03021540 -1.28519502 -2.44397280 -4.61513771 +C 12.05227240 9.55747240 9.92710780 2.52472739 -0.34041948 0.35809826 +C 9.57093360 9.74430180 9.82336340 1.09404433 3.41288966 4.91177360 +C 13.45907320 10.24238280 9.97462520 -3.64860882 -0.61159592 -3.70181411 +H 10.94463040 11.04243260 10.88054340 -0.17147090 1.96657046 3.20984336 +H 11.01189680 11.16924980 9.15206860 -0.04616263 0.44098809 0.15886505 +H 12.05607420 8.91699060 9.05341240 -0.41993074 -0.08233679 -0.77392468 +H 12.04738260 8.83623400 10.72984420 -0.21869250 -0.47348567 0.85044980 +H 9.49392600 9.23846600 8.97532900 -0.09914942 -2.27170769 -4.19126941 +H 9.44026260 9.06627680 10.65808340 -0.03589793 -0.57880433 0.34342474 +H 13.55686260 10.89549120 9.11205160 0.03429190 0.43695545 -0.36945141 +H 13.54768180 10.78448000 10.79290960 0.47309109 2.79647678 4.14317834 +H 14.22616380 9.58632800 9.91999460 2.56325946 -2.52922497 -0.11949854 +H 8.53995440 11.31104340 9.33522720 0.16933336 2.45803953 -2.51894873 +H 5.81034900 9.34510200 10.95302300 -0.72367259 -0.05692292 1.70268348 +H 6.84470440 9.80783720 10.04817600 5.00222685 3.21340824 -0.24634515 +O 8.49715740 10.67279500 9.98949140 -0.79590055 -2.11944832 2.30436235 +O 6.09824040 9.32268560 10.06099360 -4.41629329 -3.21740934 -1.44628922 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=5.0 energy=-91.81513492 stress="-0.00022619992408767024 -0.0005279980427985534 4.119829183816287e-05 -0.0005279980427985534 -0.0015428455689022122 0.0008907236265171696 4.119829183816287e-05 0.0008907236265171696 -0.002272983460576034" free_energy=-91.81513492 pbc="T T T" +C 11.01529660 10.50532140 9.98230320 -0.49768201 -2.90789947 3.27210268 +C 12.18422060 9.45586320 9.99604840 0.79853028 6.65575414 -3.51148639 +C 9.63047300 9.79838920 9.98859020 1.55825472 1.65386380 -0.30387887 +C 13.55642460 10.27406180 9.99862520 -1.41843331 -3.63917675 -3.43498109 +H 11.08339920 11.06509460 10.92719240 -0.03761931 0.27222836 0.00745100 +H 11.06196260 11.17343860 9.20253280 0.41218544 1.64606756 -2.21281869 +H 12.12407740 8.96875520 9.07537980 0.03913175 -1.34811048 -1.73220170 +H 12.14307860 8.81937200 10.73343160 -0.38401094 -3.48071120 4.31280442 +H 9.56937900 9.22574000 9.10162280 -0.31935477 -0.89194888 -1.56135422 +H 9.59234460 9.09294640 10.77906420 -0.35967225 -0.59420628 1.27839936 +H 13.63156320 10.89536680 9.10806380 -0.20283708 0.40108788 -0.17083925 +H 13.67030680 10.80869300 10.83444100 0.54473855 2.23123106 3.45756161 +H 14.35469580 9.53699380 9.87268900 0.39466165 -0.03694906 0.30281207 +H 8.60303340 11.29086840 9.53547040 1.10149986 12.54662645 -12.09204075 +H 5.97827860 8.94964540 9.39802980 -0.90434214 -0.69596912 -2.63760356 +H 6.90418320 9.66630420 10.21413280 6.85458602 5.37296008 -0.30953003 +O 8.55886600 10.71686520 10.08464060 -1.55385189 -12.49402411 12.36714990 +O 6.22457620 9.13977700 10.26531960 -6.02578456 -4.69082397 2.96845351 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=5.0 energy=-92.67173845 stress="-5.350587375141906e-05 -0.00013317681535850807 -1.7170491469450857e-05 -0.00013317681535850807 -0.0007696576357382333 -6.702898332543189e-05 -1.7170491469450857e-05 -6.702898332543189e-05 -0.002219915285135086" free_energy=-92.67173845 pbc="T T T" +C 10.96840100 10.52132340 10.10563500 -0.90796531 -5.99218216 -5.12378304 +C 12.14430040 9.48508260 9.86455320 0.39438480 3.48999104 3.74969382 +C 9.60642300 9.70034740 9.95721280 1.44445737 6.57614105 5.26565738 +C 13.49253240 10.26326260 9.95169560 -2.50475949 -3.49060286 -2.58041065 +H 11.04252240 11.05873400 10.92902200 0.24534148 2.29415995 4.20102754 +H 10.98673700 11.12690280 9.25017520 0.08641405 1.61051006 -1.38622801 +H 12.05339000 8.92744360 9.00887540 -0.34837101 -1.27611290 -2.45656593 +H 12.11450480 8.82505440 10.72021120 0.00963085 -0.75846511 0.40898112 +H 9.49508880 9.19924100 9.13836620 -0.55111740 -2.94608398 -5.36741778 +H 9.56839720 9.09081720 10.79539560 -0.35847888 -1.63966585 1.69243509 +H 13.57194760 10.88059460 9.13714920 0.14393534 1.99602006 -2.26222663 +H 13.61496820 10.78655460 10.77822260 0.34502850 2.48649561 4.21307806 +H 14.27358060 9.58953340 9.84474140 1.92250718 -1.56723693 -0.01886936 +H 8.51847080 11.29702380 9.51751940 0.09479982 2.14354461 -2.38385118 +H 5.73869400 9.02073640 10.78801980 -0.85708241 -0.34170966 1.39896444 +H 6.87322080 9.68145420 10.12547780 2.84837849 2.04797329 0.45403706 +O 8.50780920 10.66911000 10.18910840 0.01413374 -2.93411379 2.05800310 +O 6.13764080 9.15470460 9.94605060 -2.02123713 -1.69866243 -1.86252505 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=5.0 energy=-93.05235241 stress="-0.0006959797350202353 0.0001648145320383894 0.00010265407562736545 0.0001648145320383894 -0.0014076329293045693 0.00018234758653145364 0.00010265407562736545 0.00018234758653145364 -0.0017406257298945604" free_energy=-93.05235241 pbc="T T T" +C 11.01056700 10.52461240 9.93561880 -0.88887761 -3.58913383 2.35482470 +C 12.15745700 9.53417760 9.91944480 1.17661501 2.02193803 0.24706817 +C 9.62198640 9.82847760 9.93123640 3.57428236 0.55139767 -1.32012101 +C 13.54584820 10.25222780 9.99922840 -3.09344408 -1.48872559 -3.57699163 +H 11.06521660 11.05482960 10.84662240 0.07204305 1.12663237 1.33654951 +H 11.08069320 11.16934580 9.16536780 0.24877206 2.47029957 -3.00126245 +H 12.10381900 8.93028680 9.06313700 0.05767005 -0.95334340 -1.74179163 +H 12.12818920 8.85146080 10.71883500 -0.41841702 -1.02763513 1.56743638 +H 9.56569820 9.22373100 9.07261580 -0.11810600 -1.16935918 -1.85155470 +H 9.55056120 9.17015000 10.71325800 -0.09154906 -1.76926569 2.49788551 +H 13.63492580 10.86888200 9.12360520 0.07507523 0.87715041 -0.57326477 +H 13.65146760 10.79234240 10.82796900 0.44372666 2.36423362 3.64737676 +H 14.30012900 9.56640980 9.88702540 2.15964406 -1.99079871 0.05875142 +H 8.62396760 11.33690920 9.31322800 0.00221875 0.37999695 -0.42027527 +H 6.13222300 8.76036440 10.74733560 -0.47871247 -2.12953340 3.76930788 +H 6.88049980 9.71608660 10.01258340 4.88807379 3.87890375 0.20408474 +O 8.60109140 10.68269200 10.01708760 -3.16377538 2.21310289 0.76597484 +O 6.18070860 9.17617580 9.94732280 -4.44523942 -1.76586031 -3.96399845 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=5.0 energy=-93.15781507 stress="-0.0005763229958623049 0.0004312050063837756 0.000362729540835402 0.0004312050063837756 -0.0009585936531973143 -6.874796359530053e-05 0.000362729540835402 -6.874796359530053e-05 -0.0013539466322488485" free_energy=-93.15781507 pbc="T T T" +C 10.87317440 10.42091300 9.95483700 2.63630004 2.21217780 1.58598113 +C 12.06941640 9.56464420 9.92420840 2.59641101 -2.11872302 -0.97201049 +C 9.60027680 9.76172760 9.91683540 0.96978909 -1.27305192 2.02942951 +C 13.49690480 10.26066000 9.99499580 -2.12336685 -4.21507615 -2.66167127 +H 11.00669780 11.07306980 10.85711100 -0.53465515 -0.24692926 -0.12141554 +H 11.01677260 11.11640640 9.16015400 -0.30343325 0.96337247 -1.28154880 +H 12.07683920 8.88820340 9.00712560 -0.08037311 0.69448523 0.52367036 +H 12.07775540 8.82934000 10.72286800 -0.30051390 -0.32593086 0.65854928 +H 9.53574960 9.18820400 9.08065520 -0.17430576 -2.21629812 -3.01440812 +H 9.51655400 9.08184620 10.75792700 -0.03067213 -0.49807402 0.52745081 +H 13.59108240 10.84897540 9.15717760 0.31130846 1.87660239 -2.15820933 +H 13.58303040 10.79928900 10.81266720 0.52919958 2.77768937 4.27005562 +H 14.31091180 9.53447360 9.91512960 -0.04517608 -0.31559987 0.24863878 +H 8.54457440 11.23454180 9.32314500 0.06444364 1.33842602 -1.46056317 +H 6.85425200 9.81859260 9.92665740 -0.62417285 -0.31867860 0.06065127 +H 5.47516040 9.54219340 10.51497040 -3.21643196 1.27645837 4.66069179 +O 8.56032700 10.59523880 10.00845520 -3.56684313 1.33690561 1.79790802 +O 5.97710900 9.35525740 9.80938040 3.89249234 -0.94775545 -4.69319984 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=5.0 energy=-93.33294197 stress="-0.0003655074368190407 -0.0004677075237971167 0.0001854779655014674 -0.0004677075237971167 -0.0011713661750119078 0.0007002323685386285 0.0001854779655014674 0.0007002323685386285 -0.0010509244662172516" free_energy=-93.33294197 pbc="T T T" +C 11.04302640 10.46651340 9.98635740 -1.39132763 -0.59126390 1.15273436 +C 12.22200460 9.53230180 9.91617180 -3.82235630 -1.98177595 -0.71641338 +C 9.64541900 9.79931340 9.93899660 0.67434208 2.65618978 -0.73584438 +C 13.46347600 10.17051260 9.93195100 3.24340030 1.59427845 -1.14697139 +H 11.07761040 11.08889640 10.88327700 0.08801721 0.08554184 0.44696753 +H 11.06677340 11.14998700 9.19705500 0.24908680 1.40854739 -1.79475660 +H 12.08142000 8.90841080 9.01361200 0.15196686 -0.02384529 -0.10349024 +H 12.10965300 8.83336200 10.72586120 0.07244814 -0.70096540 0.82236261 +H 9.55685300 9.19624400 9.06991420 -0.17426177 -0.77462614 -1.29697339 +H 9.54843120 9.18460980 10.76411840 -0.53540760 -1.40230060 2.06258693 +H 13.63594580 10.86055060 9.11226580 -0.19384371 0.39133881 -0.63865573 +H 13.67521040 10.74300340 10.77906440 0.02128124 1.20087445 1.95169309 +H 14.30288980 9.52336360 9.88159520 1.00616710 -1.20855195 -0.15963183 +H 8.66061440 11.38740780 9.35529020 0.78130740 3.54729892 -3.84605236 +H 6.07847360 10.12367200 10.00155140 1.69185141 4.86805295 -2.58540941 +H 6.61368460 9.05637560 10.81745660 -0.04646668 -0.12942453 0.08501241 +O 8.55320440 10.77383480 9.99463620 -0.18617226 -4.19085819 3.98787777 +O 5.80092220 9.37568560 10.39285580 -1.63003260 -4.74851062 2.51496399 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_h2o perturbation=5.0 energy=-93.09694647 stress="-0.00020432482021647534 -0.00028537685799690334 -1.8683202345727302e-05 -0.00028537685799690334 -0.0008665668016718073 -8.702132348578581e-05 -1.8683202345727302e-05 -8.702132348578581e-05 -0.0017329111871659138" free_energy=-93.09694647 pbc="T T T" +C 11.03225520 10.52022940 9.97231460 -0.50492107 -5.42933385 5.72410194 +C 12.19522900 9.51865080 9.91069900 0.94571176 2.10980401 2.83055791 +C 9.70057440 9.76363260 9.94611900 0.01911847 2.19207994 1.67310356 +C 13.57597660 10.23259060 9.98820580 -1.80486334 -3.13843955 -4.72084239 +H 11.08259700 11.01965600 10.94801860 0.01562547 0.34368699 0.03460093 +H 11.09284700 11.16444140 9.26522320 0.37468377 4.51295124 -5.01098756 +H 12.12822400 8.96914300 9.06278260 -0.10800132 -1.84113055 -3.11304081 +H 12.15746780 8.78292080 10.72781940 -0.28695812 0.08942745 0.22209071 +H 9.59456320 9.26431840 9.05362700 -0.31506456 -1.42088423 -2.59152877 +H 9.59890160 9.02262420 10.73632780 0.12006355 -0.05237326 0.42792051 +H 13.66571320 10.88169360 9.13055480 0.12197466 0.61992453 -0.49872224 +H 13.68228500 10.74647100 10.80680840 0.59251358 3.01670583 4.86390852 +H 14.36697820 9.51705540 9.89028840 0.75524252 -0.67709018 0.06555407 +H 8.63835240 11.35441840 9.51772020 0.33491625 2.92620089 -2.64503576 +H 6.87287740 9.82561040 10.20604040 4.21018516 2.21872589 -0.27474956 +H 5.89057660 9.04179320 9.41963500 -0.39340704 -0.79316457 -1.81960496 +O 8.57470840 10.67527400 10.11819580 -0.19823665 -3.21955333 2.72800619 +O 6.07244920 9.40901200 10.25847880 -3.87858309 -1.45753726 2.10466770 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=5.0 energy=-134.49520398 stress="-0.0011473382186054678 7.534902109588941e-05 0.00022981740291288616 7.534902109588941e-05 -0.0007027898893180504 0.000392881279022593 0.00022981740291288616 0.000392881279022593 -0.001389281619206611" free_energy=-134.49520398 pbc="T T T" +C 12.41883500 11.01573860 10.75200600 -0.27516645 -2.77338391 0.85300936 +C 13.68650520 10.14244900 10.92265040 -0.85918275 0.34370851 -0.66795220 +C 11.06952460 10.26555260 10.83550320 1.67996890 -0.61935465 -0.43118933 +C 14.97101520 10.96317580 10.74000960 -0.98720707 -4.37542869 6.79619552 +C 7.90767640 9.96997120 8.39196400 -1.43728702 1.13176028 2.62029209 +C 7.05379660 11.16365700 8.93794480 6.22757739 0.74884128 -1.65642521 +H 12.41228520 11.74492560 11.49202100 0.03645649 1.73254599 1.70725393 +H 12.46640960 11.49755440 9.83887760 0.14700104 1.24042003 -2.40526522 +H 13.64814580 9.35141300 10.17070140 0.02943867 -0.31184788 -0.30319034 +H 13.61536400 9.61952200 11.88229440 0.31483118 0.08157419 0.29253713 +H 11.06980840 9.47511940 10.05953000 -0.20631156 0.02371106 -0.15673654 +H 11.02101740 9.73084600 11.77891520 -0.24449604 -0.11344125 0.55933403 +H 15.04877660 11.38850660 9.89680900 0.56645720 3.22543252 -6.62204138 +H 15.00623980 11.66622140 11.53965820 0.08612147 1.14553789 0.72430293 +H 15.80951760 10.29978720 10.95174220 0.46249154 -0.15227904 -0.30890709 +H 10.18055200 11.80804680 10.19287400 1.04785589 3.54075255 -2.72265781 +H 8.95942160 10.14535580 8.34945820 0.86058403 0.34160957 0.02290762 +H 7.55596820 9.64312500 7.47002080 -0.72797917 -0.80894327 -1.97548395 +H 6.08428140 10.98325480 8.97702580 -4.60077003 -0.87290403 0.13751233 +H 7.48918020 11.43780260 9.88532600 -0.08141957 0.10820719 0.78867744 +H 7.32055840 12.01799360 8.25965780 -0.57126358 -0.35795039 0.27517283 +N 7.75338460 8.75549780 9.33471440 0.91689784 3.46934081 -3.10189126 +O 9.96285940 11.11744860 10.72869360 -1.79221055 -2.96890319 2.66380655 +O 8.68119860 8.02322580 9.33371480 3.93655240 -3.29146609 0.23530292 +O 6.74437880 8.62049800 9.92193080 -4.52894025 -0.48753948 2.67543565 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=5.0 energy=-133.13365637 stress="-0.0014520757448316403 -0.00020395282627257272 0.00047405325364238395 -0.00020395282627257272 -0.0015676183308341535 -0.0002248686726062106 0.00047405325364238395 -0.0002248686726062106 -0.002889216606898575" free_energy=-133.13365637 pbc="T T T" +C 12.42223920 10.98822660 10.75033700 3.69083473 1.34390098 0.88688685 +C 13.85364680 10.26211160 10.86787120 -3.81143563 -0.45267678 2.44981059 +C 11.25053720 10.14155680 10.82582680 -1.68389977 3.44882905 4.46967413 +C 15.05884680 11.09117400 10.85005240 -0.84396039 -3.64680233 -4.34913557 +C 8.16159680 8.48720820 9.30107400 -1.10764117 1.63264263 0.51110126 +C 7.21153940 7.44501480 9.72210120 2.06064228 -0.35760850 -5.95903379 +H 12.46027400 11.80169960 11.49472840 -0.47822630 -0.18965037 0.29826153 +H 12.49058760 11.52486080 9.84330500 -0.25084009 0.74833644 -1.72373595 +H 13.78187440 9.47793280 10.17438500 0.58671216 -1.23667981 -1.63985577 +H 13.75492760 9.70053340 11.82747480 0.30838116 0.17287461 0.00695046 +H 11.26023780 9.46262160 10.12588020 -0.13987401 -4.04367047 -4.14531684 +H 11.25752780 9.64872600 11.81031560 -0.28475055 -0.18446132 0.00093645 +H 15.12941480 11.50706840 9.88322120 0.22017991 1.14097346 -1.47157577 +H 15.09152580 11.77731120 11.52044540 0.23833188 4.59319631 4.63132878 +H 15.87645920 10.44449760 10.88831220 1.87593600 -1.09103176 0.47829615 +H 9.84879740 11.18733080 10.02140480 -2.27548202 4.00442221 -11.77396314 +H 8.77230620 8.30758720 8.47630460 0.90637172 -0.73430113 -1.84263537 +H 8.83995000 8.80311820 10.05010020 0.80307175 0.40185174 1.33765413 +H 6.71679860 7.66297040 10.51237140 -3.44001850 1.50372265 5.46660912 +H 6.55258080 7.22062620 8.88568800 -0.52957960 -0.03565772 -0.12814681 +H 7.77914320 6.59114140 9.83817520 1.28883494 -2.30938224 0.65016012 +N 7.47454740 9.83635380 8.93782660 4.22353236 -3.15205816 0.12538513 +O 10.00565700 10.91960620 10.78861840 2.86762629 -4.63210752 11.89783434 +O 8.20976740 10.66115700 8.46163280 1.99590537 2.37600893 -1.34120198 +O 6.33749700 9.95148820 9.14923040 -6.22065254 0.69932911 1.16371192 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=5.0 energy=-133.79308717 stress="-0.001080816108236149 -1.6752803437237623e-05 0.0001761520586033008 -1.6752803437237623e-05 -0.0012758771308117693 -0.0001566082270472237 0.0001761520586033008 -0.0001566082270472237 -0.0015937676763283352" free_energy=-133.79308717 pbc="T T T" +C 12.60663960 11.11920440 10.84010340 -1.03398210 -7.69500341 -7.85160110 +C 13.78050520 10.12800820 10.89867600 0.64037090 1.87817823 -1.94445004 +C 11.22329520 10.35639900 10.90138240 3.92504793 -0.47359263 1.27649379 +C 15.13477520 10.85990780 10.76339520 -0.81593678 -3.01051531 2.14751091 +C 7.30642500 10.10325420 9.92423500 -2.83890316 -0.52942321 -5.15628755 +C 7.46372100 11.20113880 8.81374300 -4.10748506 -0.98889882 3.44773060 +H 12.64272100 11.77768560 11.49146020 0.40348625 6.41614571 6.37789522 +H 12.63650680 11.55750960 9.80520480 -0.01358567 0.22220474 0.59497594 +H 13.73843840 9.34146920 10.14086660 -0.35067543 -0.01870675 -0.38256465 +H 13.76111560 9.63385240 11.79506060 -0.05510833 -1.43587068 2.75555482 +H 11.15950600 9.60316620 10.16382240 0.16263636 -1.20798532 -1.48668473 +H 11.19675760 9.82371160 11.84750400 -0.05904936 -0.29594049 0.64438500 +H 15.22256800 11.31793300 9.87375240 0.32931680 1.71760484 -3.54432481 +H 15.22125060 11.58364420 11.51082800 0.17571410 1.48790548 1.52119127 +H 15.97609600 10.17607120 10.89552080 0.19219184 -0.24203979 -0.05501806 +H 10.19055740 11.73864380 10.09993760 0.03607377 0.30516547 -0.47910719 +H 6.29942360 10.02476400 10.27522140 -0.81007777 0.32193992 0.64661965 +H 7.99040700 10.19056860 10.63774980 3.10335030 0.26401418 3.28049178 +H 8.35740180 11.17823020 8.39654380 4.33867083 -0.10466856 -1.99155174 +H 6.68613340 11.12773640 8.07715580 -0.51066999 -0.28440598 -0.64620376 +H 7.27785420 12.13042700 9.33065100 0.12964075 0.78215921 0.25956006 +N 7.48037700 8.65666660 9.29933760 5.13240891 7.56952571 -2.70484093 +O 10.18923360 11.18421220 10.88575500 -3.52905908 2.37161475 0.41041691 +O 6.90877720 7.78062460 9.75079820 -4.35206100 -6.53090042 3.14580283 +O 8.34979420 8.62879840 8.39720920 -0.09231501 -0.51850684 -0.26599425 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=5.0 energy=-133.32526844 stress="-0.000361357513574823 0.00035177134198761614 0.0005301858789924492 0.00035177134198761614 -0.0016373016407455496 0.0006750711350786925 0.0005301858789924492 0.0006750711350786925 -0.004752101573045248" free_energy=-133.32526844 pbc="T T T" +C 12.59432300 11.11713360 10.66083880 -1.43606113 -2.77950804 4.89455553 +C 13.70904740 10.16450940 10.89180700 2.00524653 -0.19056343 0.99063616 +C 11.22544840 10.40438980 10.76776400 1.80542628 4.35088995 -3.70421459 +C 15.11949680 10.82293180 10.83803840 -2.00487384 -3.02619516 -0.75422745 +C 7.17515300 10.11085400 9.82741700 2.01775507 -3.66511143 2.58654374 +C 6.74853480 10.96606360 8.85066720 -0.95491436 2.00317673 -4.48106989 +H 12.62442140 11.85648660 11.44379980 -0.05102187 0.77620021 0.54624705 +H 12.69978380 11.57540580 9.80064360 0.40047772 2.42332572 -4.79979200 +H 13.70273700 9.37690700 10.17605740 -0.12874425 -0.96107533 -1.05164819 +H 13.64638020 9.63123840 11.85987840 -0.31459843 0.23755749 0.03619865 +H 11.18159020 9.68890500 10.03071280 -0.12204121 -2.22026106 -2.07976731 +H 11.07682620 9.98071020 11.63061760 -0.64649395 -2.39594409 5.19177949 +H 15.26278780 11.26463200 9.92000340 0.37337083 1.21321648 -2.52391714 +H 15.20853720 11.53241940 11.53816720 0.32053557 2.93875965 2.96983771 +H 15.91126620 10.12745760 10.97252320 0.82099294 -1.03194682 0.22303377 +H 10.28561880 11.80432480 9.84414820 0.71804568 2.56400525 -4.09252963 +H 6.48827800 9.82454180 10.56449420 -1.54247943 -0.52088096 1.10503420 +H 8.01700560 10.42386700 10.39743620 1.20658850 0.66923625 0.49067865 +H 7.51547380 11.21656700 8.11041260 0.26851006 -0.04416368 -0.13255853 +H 5.89483160 10.62159480 8.27175680 -0.39781792 -0.32597049 -0.20389436 +H 6.45263320 11.88463680 9.25043860 -0.57972799 1.86606888 0.91563430 +N 7.69953040 8.72617840 9.29050320 -4.27437214 3.06998552 13.30858795 +O 10.16925880 11.32295580 10.59141280 -1.74445105 -1.89579170 4.13104196 +O 7.76404200 7.85283480 10.13796980 0.20068596 -1.86471871 1.94441366 +O 7.97062160 8.65229880 8.23294300 4.05996243 -1.19029123 -15.51060375 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=5.0 energy=-132.33119265 stress="-0.0018461553998479119 0.0008789755272404485 0.0001232750293793327 0.0008789755272404485 -0.0017207109030360408 -0.00107132070691616 0.0001232750293793327 -0.00107132070691616 -0.0027172564893789266" free_energy=-132.33119265 pbc="T T T" +C 12.58852940 11.17492800 10.90715020 -0.86093687 -7.33230459 -4.52477325 +C 13.79343080 10.15562560 10.92317080 0.46043066 6.21574983 1.62419734 +C 11.25929260 10.29673520 11.01890920 0.90371801 6.80775489 5.17382346 +C 15.13152280 10.92790040 10.79676620 -1.14336271 -3.18264719 -2.76583128 +C 6.83997240 8.41445780 8.96339480 -0.92046663 2.66265823 -2.18999977 +C 5.52097460 9.10160040 8.49765040 1.59408377 -1.61558910 4.84204253 +H 12.65294160 11.88762240 11.55978060 0.25866889 4.10179143 4.24775465 +H 12.56341780 11.57233580 9.92244100 -0.01128769 0.90667530 -1.20779270 +H 13.72099920 9.43892100 10.24893740 -0.53150009 -3.30738918 -3.57562970 +H 13.77612900 9.71949580 11.84547080 0.02486560 -1.55439302 2.91446750 +H 11.15244400 9.60451860 10.34812940 -0.49758844 -4.04306342 -4.27792633 +H 11.30288880 9.87507720 12.02597780 -0.19746466 -0.46267709 0.18611219 +H 15.19305660 11.39389080 9.82212020 0.05938611 0.32128092 -0.58598386 +H 15.24580980 11.63725380 11.49111740 0.31526709 2.92300133 2.99887128 +H 15.95905380 10.24149240 10.86720140 0.69921460 -0.47387875 0.06306885 +H 9.69773040 11.18661600 10.27370600 -2.96130371 -0.20461398 -5.44914062 +H 7.11594800 7.68426440 8.28638840 0.60588129 -2.01334354 -1.50806879 +H 6.83716780 8.01819580 9.91601160 -0.23915912 -0.78302213 2.39675338 +H 5.31181460 9.87574960 9.21707760 -0.15586436 0.79610032 0.18760037 +H 5.53324100 9.45227200 7.56231240 0.16486306 1.30118237 -3.81015449 +H 4.76284400 8.37481160 8.67318580 -1.01333235 -0.87968601 -0.24940727 +N 8.08489240 9.34930300 8.92957940 -19.64832226 6.95057573 3.26174095 +O 10.10311180 11.22781380 11.05848060 3.45790153 -0.71403751 5.18826572 +O 9.05288900 8.93328120 8.78065460 19.68574781 -8.42951782 -3.14993194 +O 7.78429440 10.52675560 9.16242920 -0.04943953 2.00939297 0.20994179 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=5.0 energy=-133.0647865 stress="-0.003280584919143017 0.0010308976542019955 0.0003089047446921777 0.0010308976542019955 -0.0018558714822060646 -0.0002742696868093009 0.0003089047446921777 -0.0002742696868093009 -0.001780785372199085" free_energy=-133.0647865 pbc="T T T" +C 12.38208440 11.07928180 10.66604280 2.61660914 0.00844097 -0.60851635 +C 13.61896520 10.15713340 10.95086420 0.37153147 2.42895412 -3.99220919 +C 11.09985780 10.40034600 10.80046480 -1.14644575 2.76128476 2.38974291 +C 14.98876160 10.92427720 10.76019000 -2.98461976 -2.23317913 0.91951301 +C 6.99913000 8.67186120 9.92557700 0.52663737 1.51525061 -0.75464954 +C 7.74371460 8.77412160 11.18709100 -2.62632177 0.43563922 -1.27102377 +H 12.48421040 11.91388420 11.31883220 -0.26028844 1.02704162 0.99562062 +H 12.51218540 11.53120160 9.66755580 -0.08658304 -0.21304582 -0.20837178 +H 13.60730780 9.39069100 10.17954820 -0.07031215 -0.65123918 -0.15491985 +H 13.53419960 9.71286800 11.86379840 -0.07523651 -1.28772829 2.91475892 +H 11.04562680 9.60951620 10.19010020 -0.32008697 -3.41864402 -2.63990832 +H 10.99573880 10.03738340 11.82495680 -0.23443827 -0.10916721 0.35582777 +H 15.11591680 11.35871500 9.83471080 0.07547806 0.99514000 -2.35820869 +H 15.04890000 11.62479480 11.50146980 0.21480725 2.42558834 2.05028940 +H 15.75868640 10.25982800 10.95527300 1.89243277 -1.61471662 0.19311312 +H 9.89880540 11.43265280 9.68016440 -0.29295547 0.69178234 -4.12795205 +H 6.01625520 9.06261780 9.92034980 -1.12936003 0.81226370 0.18686837 +H 6.92561900 7.71805700 9.54480480 -0.00784686 -2.72081426 -0.79550444 +H 8.63841560 8.36069180 11.10748820 4.30801156 -2.07356853 -0.29158413 +H 7.85928400 9.75063100 11.45615420 0.35259485 3.03160536 0.91806872 +H 7.19500200 8.29123060 11.90912120 -1.33374147 -1.34455231 2.11559872 +N 7.75598140 9.41641420 8.77418180 -18.22709462 2.58289792 5.73326791 +O 9.97516300 11.28178700 10.57043480 0.26128359 -0.80520443 4.25802472 +O 7.07715100 10.23949620 8.21314000 -2.37241470 2.85718090 -2.05367264 +O 8.77706500 9.17447740 8.57866300 20.54835975 -5.10121005 -3.77417345 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=5.0 energy=-134.45429272 stress="-0.0012520019041336397 0.0003455085243495771 0.0005516758942335954 0.0003455085243495771 -0.0009153860073602193 8.225012042317776e-05 0.0005516758942335954 8.225012042317776e-05 -0.002308889851452762" free_energy=-134.45429272 pbc="T T T" +C 12.45187320 11.05347540 10.74989440 -0.41028810 -4.20914667 -3.93399135 +C 13.69055140 10.20169140 10.88674780 1.51187029 2.14892644 0.51133476 +C 11.20287420 10.10850860 10.76624220 0.58964446 3.23543397 1.11760525 +C 15.02950800 11.02850720 10.74860640 -2.49487984 -2.01847113 4.75024092 +C 8.10978000 8.58037280 8.97522520 -2.40516061 -1.57905850 0.87156555 +C 7.28097680 7.39605320 9.49736700 0.09070957 1.92149084 -1.68163737 +H 12.40103400 11.75327340 11.45221320 -0.42242539 3.11326503 3.26773162 +H 12.47677380 11.52966200 9.76094360 -0.02584783 0.32037991 -0.13239247 +H 13.75035080 9.43345160 10.18641060 -0.23332354 -1.54827825 -1.75398918 +H 13.68024660 9.68602380 11.82725380 0.08441746 -0.28945261 1.07300225 +H 11.24180620 9.39253600 10.01144200 0.18323179 -1.49400362 -1.78532396 +H 11.19575620 9.63355400 11.70593460 0.06301902 -1.07573211 1.45778368 +H 15.12001040 11.46682120 9.87115000 0.39469558 2.20333971 -4.40701767 +H 15.04059500 11.75894300 11.55848300 0.03244617 0.50879020 0.05950270 +H 15.84629580 10.39704700 10.95219120 1.39870023 -1.05907567 0.06475192 +H 9.85550180 11.22703440 9.94789740 -0.56773028 1.52196141 -3.20882237 +H 8.40853680 8.43327880 7.98988460 0.39477763 -0.05886677 -2.15388782 +H 8.97290720 8.68896560 9.52597180 2.15544206 0.51946150 1.56202234 +H 7.03995660 7.54280760 10.49398560 -0.48224793 0.24512676 2.31206993 +H 6.35484420 7.34163940 8.95373740 -0.68414791 -0.17742074 -0.45667382 +H 7.80446140 6.49550380 9.38311160 0.99086800 -1.52112069 -0.23771323 +N 7.40381320 9.90916960 9.05172180 5.74252538 -3.39222213 -2.61169240 +O 9.98858320 10.84244840 10.76732100 -0.10398124 -1.39605302 2.91532203 +O 8.01016140 10.77865840 8.49493440 2.01190168 3.41074967 -1.91730403 +O 6.40634000 9.99996220 9.59763960 -7.81421663 0.66997647 4.31751271 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=5.0 energy=-134.06488982 stress="-0.00044245352902855196 0.00033405708400160923 0.00021024530356197793 0.00033405708400160923 -0.0014962360883802007 -0.00024640212875087287 0.00021024530356197793 -0.00024640212875087287 -0.00211581064533781" free_energy=-134.06488982 pbc="T T T" +C 12.35860080 11.09158900 10.59966900 -0.16179739 -5.02435606 2.84250604 +C 13.51007740 10.05161100 10.89069200 0.87835477 5.49455399 3.92224557 +C 10.99012540 10.32912420 10.68238100 2.61268606 5.84260335 2.00472603 +C 14.93972700 10.73913060 10.85758320 -4.87489023 0.50241299 -1.49672735 +C 6.98065680 9.83957520 9.73809440 3.46647735 1.79472058 -1.73151932 +C 6.48004620 10.45511160 8.50842620 -1.28123256 0.35926445 0.03989392 +H 12.36939840 11.86171920 11.30091740 0.00342754 1.53564234 1.46906957 +H 12.46957200 11.47344380 9.68567800 0.48333972 1.66543824 -4.12104811 +H 13.47229600 9.29871540 10.26623720 -0.22534047 -4.12782811 -3.41906266 +H 13.38504920 9.68856120 11.92764080 -0.20244471 -0.20819409 -0.17972994 +H 10.97893160 9.55718680 10.10770160 -0.02353087 -5.28898449 -3.94400408 +H 10.79907580 10.07019160 11.65843860 -0.11392979 -1.14810960 2.67627453 +H 15.02643420 11.18526060 9.90317240 0.49140381 0.45242028 -1.56060315 +H 14.95977640 11.54323520 11.50817540 0.09011200 1.69680731 1.85661346 +H 15.67752740 10.10138180 11.03242820 3.43254076 -2.95056566 0.80032843 +H 10.03997340 11.57639760 9.50621640 0.00571522 -0.36454744 0.75552222 +H 6.30761400 9.30854320 10.28113720 -1.98846954 -1.83785868 1.70433131 +H 7.48850200 10.60128300 10.34621340 -0.04749005 -0.09595888 0.33649671 +H 7.16262980 10.98881420 7.92248700 1.70578125 0.85011729 -0.69415433 +H 6.02401300 9.78140180 7.83926860 -0.67674890 -1.38878976 -0.93109123 +H 5.70938340 11.16674680 8.71894040 -0.83200941 0.73119140 0.51442316 +N 8.17162160 8.90634540 9.39471100 -2.58109251 -0.27350074 3.74432257 +O 9.97143860 11.21350240 10.42720820 -2.42292198 1.92316238 -1.62760188 +O 8.41760980 8.11626800 10.31426340 0.46494849 -0.60900308 0.38582774 +O 8.75347060 8.98851360 8.36723880 1.79711146 0.46936198 -3.34703921 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=5.0 energy=-132.51554387 stress="-0.001117954660395454 0.0009170559356098676 -0.0004793303559856814 0.0009170559356098676 -0.0022988913345651537 0.0006382240676370754 -0.0004793303559856814 0.0006382240676370754 -0.0027282031601593574" free_energy=-132.51554387 pbc="T T T" +C 12.63300920 11.31962520 10.90404980 0.27559267 -8.47034675 -5.07328402 +C 13.78421140 10.28427320 11.22755600 1.40381299 4.49940063 -6.81150220 +C 11.29122160 10.57609620 10.88437680 -0.08404619 2.47062989 0.56145024 +C 15.22238580 10.92127280 10.98537500 -7.79549548 3.66796307 -1.41833938 +C 7.94092360 9.77908160 8.65728460 5.49958443 -6.71920029 6.67934759 +C 9.09739480 8.83355700 8.19684640 -2.03732128 3.84650151 -2.38377426 +H 12.63196620 12.02452740 11.50721060 -0.10491894 6.80395385 5.91174693 +H 12.76728080 11.68365900 9.90279260 0.41912837 0.48739697 -0.87012956 +H 13.73432580 9.49443480 10.51971220 -0.39702893 -1.19696693 -0.74425729 +H 13.71066240 9.93832720 12.11133840 -0.59839554 -2.51828404 6.67109971 +H 11.27058200 9.77692320 10.21030240 0.24093346 -1.49825471 -1.50537937 +H 11.07855040 10.16328340 11.84453460 -0.35092346 -0.31959816 1.13656980 +H 15.28557400 11.31464740 9.99430340 0.05052434 0.07224464 -1.17976806 +H 15.27103120 11.77253500 11.58206240 0.45302720 1.71158136 1.52583784 +H 15.91977040 10.32670620 11.15974340 6.34135499 -5.45448541 1.63766571 +H 10.44939940 12.03872480 9.93191420 1.54637556 3.20679458 -3.73708344 +H 7.54516520 10.31117360 8.01619640 -3.89849730 5.28757999 -6.57233841 +H 8.32032040 10.34066860 9.50223880 0.21895197 0.70966610 0.31522699 +H 9.47521180 8.25558760 8.91662840 1.36889148 -2.23227522 3.20312837 +H 8.74983120 8.23547740 7.39820360 -0.44423568 -0.97981528 -1.12668138 +H 9.86802980 9.48026260 7.79179500 0.52160514 0.23832332 -0.16630396 +N 6.87738360 8.96109320 9.29788200 2.64274597 -0.06522603 -0.81707936 +O 10.18749040 11.47922880 10.57846420 -1.42290605 -3.48561037 3.88666846 +O 5.78805300 9.38614700 9.25457860 -6.01016595 3.29015085 -0.71296971 +O 7.11148360 7.92002920 9.84014020 2.16140625 -3.35212358 1.59014876 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_nitroethane perturbation=5.0 energy=-133.85068512 stress="-0.0013927325558438209 0.0009553998604945815 0.0007062411130646803 0.0009553998604945815 -0.0016988226420636087 -0.00021488644605742086 0.0007062411130646803 -0.00021488644605742086 -0.0023521058671535948" free_energy=-133.85068512 pbc="T T T" +C 12.60794580 11.03875900 10.68958380 -1.70326282 -0.38822532 0.41810682 +C 13.75774740 10.11311660 10.88674080 1.19931562 2.64601850 -5.16680416 +C 11.19033080 10.41191260 10.81884780 3.85673095 -3.12265697 -0.15234724 +C 15.10472760 10.88027400 10.73933300 -0.97727102 -4.06994322 1.57732469 +C 6.78443300 8.42091640 9.38795040 0.47468046 2.84612290 -5.02748997 +C 7.37098760 7.71175000 8.21405020 0.37674350 0.79573605 -0.38585936 +H 12.61016260 11.82631760 11.40517560 0.21560978 0.99982910 1.13655321 +H 12.61839980 11.55252000 9.76210640 0.29621661 0.53544573 -1.48821635 +H 13.72432760 9.35747440 10.10150440 -0.00776898 -0.48687232 -0.25141181 +H 13.68849700 9.65488420 11.74878240 -0.19154140 -2.49113034 4.83141921 +H 11.08321820 9.69242180 10.00879540 -0.03441948 -0.56356036 -0.56805273 +H 11.20695720 9.79903200 11.73112580 -0.01082492 -0.29910279 0.51492585 +H 15.22632320 11.32982500 9.84275780 0.28310265 1.45294689 -3.23763044 +H 15.15750720 11.57422340 11.48090600 0.19043854 2.44423604 2.33982832 +H 15.93089060 10.19043520 10.92681900 0.32032708 -0.18872057 -0.16601964 +H 9.55245040 11.16517280 10.12947080 0.30252334 -0.07173173 0.15380793 +H 6.96349880 7.98884240 10.23375640 1.16863757 -2.70041830 5.42242042 +H 5.77139760 8.57638580 9.26564460 -2.58785402 0.18617738 -0.11916193 +H 7.17782640 8.17826020 7.24682340 -0.21019716 0.34299142 -0.06645975 +H 8.43484180 7.61248440 8.28947820 0.94998316 -0.02337314 0.17920208 +H 6.98073380 6.73178460 8.15537620 -0.69497575 -1.47097436 0.02728344 +N 7.29566860 9.87994920 9.56738660 4.08399180 -8.80115120 -6.00623955 +O 10.21356460 11.27657820 10.84708220 -3.76301136 3.58080720 0.02106356 +O 6.73739020 10.56528220 10.23963280 -6.74456932 7.88190704 7.84769242 +O 8.32033100 10.11796000 8.97209600 3.20739518 0.96564238 -1.83393503 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=5.0 energy=-146.68479091 stress="-0.0007227893073497531 -0.00045038536989741606 -0.000523382259554689 -0.00045038536989741606 -0.0022211353441314676 0.00012705647889079473 -0.000523382259554689 0.00012705647889079473 -0.0017448450212712032" free_energy=-146.68479091 pbc="T T T" +C 10.30062060 10.38367800 7.67230560 1.85132321 -1.16316439 -2.61583144 +C 11.37207920 9.25873460 7.42252860 0.70533322 4.84771663 -1.27208956 +C 8.90933720 9.88266040 7.67183660 2.06225844 1.50791149 7.05432049 +C 12.82792900 9.80392420 7.35092680 -2.56989441 -1.58979399 -1.68037492 +C 9.00215560 10.16290460 13.19929000 5.89289584 2.79906730 1.45997143 +C 10.25332680 9.62594680 12.40117800 -3.04628261 -0.29553360 -0.15446766 +C 9.40219020 10.38384780 14.72947240 -1.61142998 3.75143923 -3.12600701 +H 10.59709400 10.84798720 8.54074280 0.22754722 1.11731249 2.64540144 +H 10.44739260 11.16600320 6.91159180 -0.09704604 0.04800631 -0.37700636 +H 11.13925340 8.82446400 6.51983340 -0.53330354 -1.36185698 -2.47847199 +H 11.28636460 8.57223780 8.13776260 -0.31642682 -3.01919984 3.29286763 +H 8.62466920 9.56787800 6.81529860 -2.19154202 -2.25682377 -6.25133616 +H 8.87536700 9.06358560 8.41392700 -0.13194982 -0.26992331 -0.30637960 +H 12.94135480 10.51852360 6.58029060 -0.00347117 1.15033034 -1.07539762 +H 13.09875180 10.21401440 8.23401080 1.03009404 1.46047256 3.14111403 +H 13.48340040 9.01324940 7.10661940 1.05264647 -1.23082324 -0.19221513 +H 8.02072680 11.60434840 7.70406360 -0.05482750 1.73493390 -1.20891183 +H 8.78302260 11.12337620 12.75451080 -0.44957445 0.60984319 -0.14586314 +H 8.23114140 9.55846640 13.10983560 -3.93679684 -3.16615826 -0.44730077 +H 10.57762340 8.73863840 12.89237560 0.35429654 -1.34921900 0.22814305 +H 11.04468800 10.27679740 12.49975300 1.96164516 1.97334937 0.27496349 +H 9.62305040 9.52117240 15.19508120 0.87578365 -3.24782413 1.81622144 +H 10.21982400 11.12413780 14.81485300 0.07093761 -0.36076244 -0.10229646 +H 8.54335940 10.88604860 15.19483500 -0.07949913 -0.20561110 0.35921183 +H 9.63760780 10.14879880 10.56501560 -1.95264324 4.27031845 -2.27495743 +H 9.36931740 8.68590460 10.92271080 -2.51159692 -2.88900457 -0.60008059 +N 9.99362200 9.39803720 10.98200140 4.40263659 -1.88245593 2.72950660 +O 8.03979680 10.84049680 8.24411180 -1.00111353 -0.98254671 1.30726627 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=5.0 energy=-146.74895348 stress="8.525827816148846e-05 -4.486532200432918e-05 -0.00042828439205246457 -4.486532200432918e-05 -0.0021319594329708997 0.001078796299709431 -0.00042828439205246457 0.001078796299709431 -0.0018384563048543519" free_energy=-146.74895348 pbc="T T T" +C 10.24992180 10.42041940 7.88086940 -0.40755752 -8.65592057 4.45001087 +C 11.26426400 9.24106340 7.51509020 0.56923174 6.27076224 -3.36983917 +C 8.83894060 9.76860300 8.11901520 0.24369425 3.78866194 -2.41765332 +C 12.71645200 9.81221240 7.40690620 -3.17877804 0.62642466 1.71822943 +C 9.81409500 9.48382260 11.88328540 2.84702450 5.13567868 -0.52500354 +C 9.68938180 10.36667020 13.14498900 -2.88804951 -1.34555636 -1.05964607 +C 11.31647640 9.43603040 11.44372480 -2.20913342 0.47938128 0.87722763 +H 10.54755880 10.72182940 8.83383040 0.63018497 1.08043146 1.91090082 +H 10.23609620 11.15966620 7.28279880 -0.08009331 5.27319965 -4.82619304 +H 10.98871980 8.97389000 6.52028300 -0.33884458 -0.78676202 -1.13151241 +H 11.20740120 8.44813440 8.09878180 -0.38066193 -3.69001864 3.13316708 +H 8.48357840 9.42685620 7.13783340 -0.23549795 -0.36316225 -0.12449970 +H 8.84601100 8.97257680 8.78762660 0.05607640 -1.41020948 1.54946572 +H 12.78156940 10.66472200 6.78595160 -0.13048284 1.13467176 -1.02365775 +H 13.00570580 10.12818880 8.38482740 0.55888345 0.30527600 1.05680446 +H 13.35406620 9.10490260 7.07460040 2.42419515 -2.55722402 -1.18056578 +H 7.85773520 11.49262960 8.05406540 -0.06490243 3.38298216 -3.05463741 +H 9.42067240 8.57588260 12.02196920 -1.57375931 -3.80416919 0.61151121 +H 9.27014740 10.02780900 11.10828100 -0.37276468 -0.16503901 -0.40226211 +H 10.09781340 11.32615840 13.02233680 0.54394720 1.67097284 -0.54840666 +H 10.22677980 9.93805940 13.90506660 1.69020100 -1.31582244 2.23427462 +H 11.73460860 10.39851060 11.24840060 0.21151287 1.11797270 -0.08366815 +H 11.89705380 8.96847360 12.18159180 1.07781554 -0.81583495 1.33788483 +H 11.39916960 8.88334360 10.57212640 0.31014437 -1.34494531 -2.06861137 +H 7.89691060 9.65165040 13.84111920 -1.42372241 -3.22200772 0.59591557 +H 7.76560900 10.96970720 12.96232340 -0.82983735 0.42691806 -0.59978406 +N 8.29583700 10.49908380 13.66633760 2.61227843 3.18270919 -0.38543051 +O 7.91053460 10.79037920 8.61479420 0.33889538 -4.39937066 3.32597880 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=5.0 energy=-146.77866787 stress="-0.0014029233174540153 0.00014971774452695848 -1.85879756409937e-05 0.00014971774452695848 -0.0014263047284131234 0.0005179957123488692 -1.85879756409937e-05 0.0005179957123488692 -0.0015925395907512173" free_energy=-146.77866787 pbc="T T T" +C 10.18103340 10.31902120 8.05442960 2.92306667 -0.23141022 -0.75306019 +C 11.29180280 9.28656620 7.64035080 -0.62206685 2.09829967 -0.61667498 +C 8.80255280 9.85878320 7.91961460 -0.25808407 2.76900704 -0.58360665 +C 12.72987040 9.84541540 7.64457680 -1.30648949 -5.29933740 3.78539331 +C 9.65672740 9.20160300 12.58748580 -0.38932397 1.31994806 -3.82632434 +C 9.85331380 10.72097540 12.29238560 3.01712274 -4.39735061 2.48500146 +C 8.86735520 8.54449980 11.40474160 5.98346486 -3.71964752 1.98492050 +H 10.40385960 10.57817020 9.05134600 0.09518536 0.34830057 1.85371223 +H 10.41985060 11.23821160 7.51545900 -0.38898892 0.38552951 -0.49456107 +H 11.04443540 8.95641000 6.65517500 -0.17983992 -0.42086009 -1.24087031 +H 11.15466380 8.44018180 8.24882880 0.21179062 -1.44191848 1.19032801 +H 8.58426400 9.78349420 6.88894360 -0.54701026 -0.41976370 -1.74886559 +H 8.66526780 8.95030280 8.36136780 -0.53007831 -2.78562432 1.42033619 +H 12.87816620 10.58944140 7.02623200 0.79226628 3.99206567 -3.34438520 +H 12.94928820 10.10609260 8.67426000 0.28417855 0.58881690 0.43537946 +H 13.40980160 8.98745080 7.45691820 -0.01307969 0.40609342 -0.31810336 +H 7.96806760 11.58108440 8.20908660 0.73740692 5.35794417 -2.22707553 +H 10.59269120 8.73091820 12.78914360 1.05865273 -0.52748846 -0.10388235 +H 9.10373960 9.12740820 13.42940080 -2.05400783 -0.30548025 3.18043211 +H 8.99798240 11.16599960 12.14571340 -5.05212813 2.41237811 -0.82083582 +H 10.39330640 10.78910960 11.43479640 1.66406672 0.25942249 -3.10799568 +H 8.03407180 8.99546160 11.16153740 -4.50503053 2.51950390 -1.26241394 +H 9.57173860 8.48230440 10.54733460 -0.42959180 0.19340098 -0.00694584 +H 8.69991000 7.46588580 11.67893480 -0.27174382 0.65619663 -0.26802391 +H 11.48631400 11.06653140 13.46861360 1.62114473 -0.72754727 -0.22195083 +H 10.14198100 11.38502640 14.21926480 -0.09151603 0.10419077 -0.77438355 +N 10.57965880 11.40157900 13.27304020 -0.53264039 2.21169954 2.73025166 +O 7.87967920 10.75925320 8.52691380 -1.21672617 -5.34636911 2.65420422 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=5.0 energy=-146.35885832 stress="-0.0010834139554060332 -0.00013063619658579905 -0.0005630721908484361 -0.00013063619658579905 -0.0014578811222658431 0.00026472136997494254 -0.0005630721908484361 0.00026472136997494254 -0.002975540834954618" free_energy=-146.35885832 pbc="T T T" +C 10.24429620 10.30030420 8.14117600 2.26500101 -1.29352459 -1.75932912 +C 11.39354880 9.30448820 7.64347720 -3.02516776 0.61041545 -0.84515904 +C 8.88063280 9.74858660 8.29623820 1.63932704 0.77856248 5.14091770 +C 12.79981700 9.73982780 7.60030000 -4.38464234 4.81656441 -0.06289805 +C 9.67921740 9.23734140 12.24595040 2.28858012 0.91037094 -2.05896611 +C 9.75257120 10.78006660 12.22136240 0.44657903 -3.48980380 4.99007232 +C 10.98735180 8.60897940 11.63820680 -6.83025706 -2.20564340 -2.18367767 +H 10.62800840 10.72446120 9.00296700 0.44768476 0.87174226 2.50837942 +H 10.25562020 11.10366820 7.46281220 -0.21063107 1.49873437 -1.42343455 +H 11.03256680 8.94103340 6.68855240 0.06205223 -0.15436653 -0.88356622 +H 11.25744780 8.46905020 8.24424800 0.05523618 -2.05289201 1.61327928 +H 8.50259180 9.40514900 7.44673140 -1.99592506 -1.51627102 -4.05255776 +H 8.95679660 8.92923860 9.02911180 -0.17363788 -0.34804618 -0.20625961 +H 12.84855540 10.62005020 6.95941740 0.36820600 0.22906131 -0.51685758 +H 13.01537460 10.11318520 8.53021460 1.16332793 0.82327868 2.75691101 +H 13.41266300 9.05915620 7.31034780 4.11965926 -4.55203529 -1.90302075 +H 7.95523880 11.41102260 8.47415040 -0.47478123 4.24336230 -2.77117596 +H 9.57790020 8.87124760 13.20549420 -0.26499077 -0.58006494 2.63810718 +H 8.79649600 8.93499460 11.73249580 -0.89975914 -0.48480774 -0.91105529 +H 9.75140740 11.12165820 11.30792380 0.08503735 1.87108799 -5.28421196 +H 10.66614460 11.05401280 12.71504080 1.13139204 0.31422643 0.13890593 +H 11.04216140 8.94936460 10.64583200 0.48912762 0.70634587 -1.68425566 +H 11.78802360 8.81485980 12.13430260 5.11463383 1.29193500 3.29705837 +H 10.82123120 7.51475340 11.52429820 0.36211166 0.23463255 0.30347648 +H 8.60199100 11.12383560 13.87195840 0.38814285 -0.90317563 2.74136509 +H 7.80883020 11.24179480 12.56934800 -0.29782552 0.09498024 -0.65716187 +N 8.73386680 11.39758800 12.95494960 -2.01252256 2.24875392 -1.36064162 +O 8.01857420 10.67628640 8.98296820 0.14404145 -3.96342308 2.43575602 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=5.0 energy=-146.97717383 stress="-0.0015066436051193192 -1.1756943495152518e-06 6.742078157779096e-08 -1.1756943495152518e-06 -0.0013305403051853096 -0.00024615268059714784 6.742078157779096e-08 -0.00024615268059714784 -0.0018180630351137877" free_energy=-146.97717383 pbc="T T T" +C 10.33054840 10.27952560 8.10147480 -0.45200471 1.64900969 0.35491324 +C 11.40514520 9.29088380 7.79925100 -2.01078574 -1.11069179 -0.80174463 +C 8.91236600 9.77791100 8.27587880 1.01149974 -1.96114745 -1.20689293 +C 12.77832260 9.77615680 7.69210360 -3.51051884 3.62569286 0.90640143 +C 9.13991300 10.46736160 12.60550820 0.37246246 -2.26453492 0.86147413 +C 10.33301740 9.64450600 11.99706520 -3.67471917 -1.72498081 2.24325044 +C 8.91960040 11.84958900 12.12209940 3.75903699 -2.53297758 -3.58491183 +H 10.54883220 10.83603960 9.01448720 0.31132442 0.17734789 0.51129267 +H 10.28773280 11.06939120 7.34473580 0.11798094 0.26279939 -0.48901873 +H 11.07229680 8.76692540 6.89799380 0.17204657 -0.17489552 -0.58432681 +H 11.30316500 8.53098620 8.53204700 0.19067416 -1.15640408 1.24598497 +H 8.55951600 9.29164160 7.35384860 0.13837858 -0.28381867 -0.44246501 +H 8.87199720 9.00607340 9.02973680 0.23574719 -0.72841552 0.57040439 +H 12.81298260 10.53851700 6.97124280 0.26782412 1.31046337 -1.47892506 +H 13.03483760 10.25125740 8.58601740 0.76997726 0.83124873 1.89168801 +H 13.42243260 9.09470160 7.47839740 4.26171194 -4.60171343 -1.40077080 +H 7.87951080 11.43517540 8.05918100 0.21069253 -0.80119698 0.54052748 +H 8.25668920 9.84347520 12.47323580 -0.56281570 -0.19142349 -0.26723925 +H 9.28712140 10.41940080 13.68356780 0.11966746 0.27624279 0.65337458 +H 11.17432620 10.14480580 12.14857060 4.10112530 2.36088720 0.80617457 +H 10.18384420 9.60717920 10.99705660 -0.45400969 -0.15583672 -3.60074775 +H 9.85808700 12.35904260 12.21427740 0.75084496 0.93677935 0.23740139 +H 8.75807520 11.77779060 11.02771020 -0.34536328 0.32063081 0.15111558 +H 8.19481740 12.33147340 12.57668240 -3.77289437 2.49950429 2.29193797 +H 9.72951260 7.71808700 12.28377060 -1.59635415 -1.09607504 -0.49968478 +H 10.68255140 8.23004080 13.35674680 1.18841704 -0.15829517 6.21027661 +N 10.53669500 8.24997960 12.45189680 0.12428824 1.71894539 -5.50870893 +O 7.98186900 10.67344980 8.69212580 -1.72423425 2.97285540 0.38921904 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=5.0 energy=-147.17757922 stress="-0.0009582658616210411 -0.0005818431862615281 0.00019282648116893556 -0.0005818431862615281 -0.0017482701430266685 3.4946671467495674e-05 0.00019282648116893556 3.4946671467495674e-05 -0.0016117937289027258" free_energy=-147.17757922 pbc="T T T" +C 10.27420200 10.45194900 8.14473640 2.46755514 -0.02031361 0.04088537 +C 11.26065620 9.29232440 7.74451100 1.30608182 2.17060478 4.79543324 +C 8.85002120 10.07535860 8.28759540 1.64769408 -0.90582940 -0.21898002 +C 12.74681220 9.72255320 7.59134320 -4.08256694 3.19551396 2.02643578 +C 9.95969520 9.15444900 11.96608900 2.93079139 1.53350327 -0.07613637 +C 9.53246900 10.47177240 12.52892960 -1.83972558 0.63709435 -0.19557975 +C 11.23874100 8.63872840 12.69743120 -6.02458354 -4.36445745 -0.15871692 +H 10.64886200 10.92996960 9.06998220 -0.07965130 -0.16979801 0.09854657 +H 10.41246160 11.21854920 7.39409540 -0.17193231 0.67434808 -0.65502677 +H 10.93573500 8.83483780 6.92667500 -1.48967685 -2.11657225 -3.89123360 +H 11.22055540 8.56072760 8.58034060 -0.05872171 -0.05658411 -0.24601251 +H 8.53889400 9.66591040 7.37564700 -0.92482772 -0.73815440 -2.07263697 +H 8.79540400 9.26835020 8.96227560 -0.21899235 -1.31669049 1.34891506 +H 12.80934160 10.43805080 6.82420580 0.20894455 1.22812406 -1.42346663 +H 13.10143080 10.23063300 8.49125340 0.05552327 -0.02165015 0.32514681 +H 13.34240680 8.97474340 7.37744040 3.11548776 -4.15401970 -1.07986165 +H 8.06708720 11.79580060 8.17809980 -0.00174748 1.60095126 -1.13913421 +H 9.16556160 8.49196560 11.98655960 -1.70784262 -1.82118849 0.17290197 +H 10.22592580 9.32868220 10.92305880 0.00763746 -0.12664148 -0.52922635 +H 10.28633180 11.21488460 12.47530900 1.29039699 0.86039366 -0.34601458 +H 9.35027040 10.39559720 13.57786340 -0.19280347 -0.34293676 1.30287539 +H 11.98295500 9.24819940 12.69535860 4.84644101 4.18578995 -0.18899310 +H 10.95624080 8.39904980 13.72487400 0.07627410 0.05291282 0.41527612 +H 11.51429780 7.68170160 12.25831120 0.36451434 -0.28681655 -0.20255011 +H 7.55765280 10.52192100 12.09101720 -2.84778992 -2.10800443 0.56869266 +H 8.40625880 11.23201180 11.05428300 0.48997398 0.88751909 -5.05402388 +N 8.30423740 11.10388820 11.97237160 2.60747672 0.88288494 4.29937247 +O 8.03811220 11.05284120 8.74925060 -1.77393082 0.64001710 2.08311198 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=5.0 energy=-146.53951875 stress="-0.0002296490506872337 8.962516250443092e-05 -0.00018598080020117594 8.962516250443092e-05 -0.002283219454402864 0.00012221944663143595 -0.00018598080020117594 0.00012221944663143595 -0.003051032842783072" free_energy=-146.53951875 pbc="T T T" +C 10.30321660 10.44771520 8.08748000 -0.53728308 -6.73200587 4.03871842 +C 11.27772540 9.30029580 7.61720300 1.63862469 4.96217394 2.74465483 +C 8.85980480 9.83549120 8.21865700 1.65913542 4.81297581 -1.71294194 +C 12.74478220 9.82622140 7.66663960 -4.07895208 -1.28457922 -4.20456398 +C 9.03073000 10.25467020 12.43787040 0.99413298 -3.68564694 -2.93526335 +C 10.46652500 9.61207020 12.33175180 -2.10081859 1.71669688 2.88203085 +C 8.90217640 11.29953420 13.35093400 0.66222810 2.91454698 2.58301498 +H 10.57869740 10.71812960 9.11833720 0.19853032 0.31859622 -0.04919970 +H 10.34968680 11.22569040 7.50115040 0.05759263 4.40551877 -3.41357319 +H 11.01312900 8.99295160 6.70887760 -0.99044675 -1.31621335 -4.17152319 +H 11.23072820 8.50662540 8.25679980 -0.42583979 -2.44408997 2.02642391 +H 8.54942340 9.57913360 7.25322940 -0.67263621 -0.83129349 -2.01937937 +H 8.79014800 9.03051540 8.81210240 0.07714746 -3.14357450 2.47647312 +H 12.83857020 10.63040340 6.99999660 0.19574340 1.60015123 -1.08947782 +H 13.02697700 10.09502620 8.55074700 1.57644435 1.67591355 5.69545625 +H 13.36600880 9.09928660 7.31121500 2.05515358 -2.29504290 -0.97062018 +H 7.95023180 11.56209360 8.24803880 0.08900347 2.92759223 -2.10934347 +H 8.75239440 10.54984940 11.42822400 -0.14717036 0.25491811 -0.57219644 +H 8.35897220 9.42760140 12.65864060 -0.46147980 -0.44960934 0.22160503 +H 10.75714840 9.32805880 13.34851880 0.09331524 -0.14752240 0.38624725 +H 11.10342480 10.40106420 12.09504300 1.56516182 1.76239583 -0.60989231 +H 9.13557240 11.04540740 14.36834920 0.28179193 -0.60099257 0.99012549 +H 9.55837980 12.14602220 13.17640980 0.51372057 0.47624837 -0.43879212 +H 7.94386080 11.73223680 13.42400360 -1.70184693 0.56257100 -0.13862096 +H 10.44894160 8.76277400 10.57752160 -0.55665943 1.00374762 -3.47229805 +H 10.08874520 7.75027640 11.68529740 0.25617860 0.09202581 0.31970757 +N 10.68053560 8.56933840 11.48314280 0.59554933 -3.89983787 0.74121610 +O 7.96341320 10.79565020 8.74191060 -0.83632087 -2.65566394 2.80201226 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=5.0 energy=-145.69321674 stress="-0.0013559723702092359 0.0004415060554602246 -0.0004584854069542044 0.0004415060554602246 -0.0030762750410993894 0.0015335013931068342 -0.0004584854069542044 0.0015335013931068342 -0.0017059116857136953" free_energy=-145.69321674 pbc="T T T" +C 10.35632560 10.40825480 7.68330500 -1.42259071 -4.23451789 0.29120479 +C 11.33209440 9.28608540 7.38445600 1.03601348 1.88055819 -2.23742113 +C 8.90309580 9.91192080 7.75021460 1.47626669 4.84484451 -0.09322541 +C 12.80671660 9.80431580 7.31798540 -1.66442594 -3.92177159 4.48756252 +C 10.02143040 10.56369500 13.15496680 1.20305303 -8.51169420 5.27781198 +C 9.38913520 9.32126200 12.41794160 3.58977621 3.31790132 -1.99613518 +C 9.63939380 10.61139320 14.69812700 -2.43735896 -3.88382790 -5.09174625 +H 10.58743380 10.80574900 8.58931880 0.78769673 1.35114130 3.11904759 +H 10.45013260 11.14147620 7.01030480 0.29466037 3.07717000 -2.99990004 +H 11.10189060 8.83046620 6.41038140 -0.15385187 -0.02362568 -0.19706064 +H 11.22270360 8.52171120 8.07408740 -0.05332452 -1.73184928 1.77901104 +H 8.60699340 9.63321320 6.81903480 -1.12896255 -0.94750791 -3.21907798 +H 8.81602200 9.13654560 8.35870400 -0.34399622 -3.64898467 3.02604388 +H 12.95542140 10.52685400 6.66606480 0.67485989 3.59791758 -3.33043071 +H 13.07320620 10.13557080 8.34259480 0.03015324 0.29953938 -0.25664180 +H 13.46386580 8.96317840 7.15518680 0.49481259 -0.43380961 -0.44826085 +H 8.04198600 11.67215120 7.74035780 0.12828743 2.26960503 -1.71552001 +H 11.07649240 10.39385940 13.13676980 1.23132522 0.07821759 -0.28302948 +H 9.81048280 11.35702200 12.72052680 -2.11971758 7.58809303 -4.14938825 +H 8.39957840 9.37280760 12.48088340 -4.64447375 0.26562847 0.27616708 +H 9.67612680 8.44821420 12.86508480 1.05703769 -2.55295421 1.28607124 +H 8.57795020 10.69435080 14.71648740 -1.30926226 0.50447526 0.33363434 +H 9.81108980 9.66464100 15.14319200 0.63203244 -1.19347020 0.62302606 +H 10.07190260 11.32580620 15.18191460 2.74903129 4.57230107 3.06155338 +H 10.68821260 9.23216260 10.88492180 3.41378520 -0.17042336 -0.50900317 +H 9.41607900 9.98998340 10.52865480 -3.00916357 6.50259274 -3.95924533 +N 9.73812700 9.27865060 10.96408560 -0.36480847 -6.50385713 5.13638242 +O 8.01184640 10.92231520 8.27881200 -0.14685509 -2.39169184 1.78856988 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=5.0 energy=-146.81978002 stress="-0.0008648577079523941 -0.0004928322069796114 0.00012314508115933182 -0.0004928322069796114 -0.002165014097052539 -4.015912425926719e-05 0.00012314508115933182 -4.015912425926719e-05 -0.001827143894122163" free_energy=-146.81978002 pbc="T T T" +C 10.28835220 10.34891500 8.01256660 -0.80504234 -4.93807568 5.05147538 +C 11.40319420 9.25644800 7.81825540 -4.83730941 -1.00815731 0.71676398 +C 8.80296220 9.81206800 8.06735920 4.26480597 -1.67963640 -1.97746937 +C 12.69549940 9.78617280 7.79922220 3.50710694 2.82880918 0.55779315 +C 9.02047000 10.09546440 12.75081620 0.29863964 0.38811080 -4.36730159 +C 10.38525160 9.92250620 12.04861740 -0.09040643 -0.88537610 4.03563313 +C 8.11717220 11.03557760 11.87011460 0.64387026 -3.41022700 1.89652118 +H 10.46280580 10.82463640 8.98735480 0.12076216 0.25888332 0.08334604 +H 10.35710300 11.01315700 7.31977960 0.54776528 4.54077464 -4.73563267 +H 11.15676320 8.72282920 6.90626600 -0.03278373 -0.34257926 -0.64555763 +H 11.28214100 8.49486620 8.61775320 0.00359107 0.14585355 -0.03544039 +H 8.67279480 9.25036220 7.13571800 -0.38975746 -0.12860146 -0.71504016 +H 8.77861740 9.06490060 8.79248820 -0.17724685 -1.49089119 1.81804820 +H 12.87674920 10.54166520 7.03223500 -0.24807837 0.37042658 -0.40234159 +H 13.01728920 10.29115720 8.73593540 -0.33594009 -0.12381070 -0.01340718 +H 13.46077980 9.08822420 7.61775620 1.19633624 -1.48748838 -0.26064066 +H 7.95657920 11.41061020 7.71626080 -0.04193519 2.13867260 -1.62426498 +H 8.60369580 9.12060920 12.80646240 -0.85305682 -1.15777943 0.27103263 +H 9.15163160 10.47557740 13.68681080 0.38945535 1.19585772 2.94695242 +H 10.80242060 10.84586340 11.88170920 1.15359787 2.72193542 -0.36883278 +H 10.29838780 9.50789620 11.12570800 -0.55134481 -1.61210490 -2.98216401 +H 8.49352220 11.97078140 11.77145660 1.36212434 3.12681143 -0.30579773 +H 7.93375720 10.60814340 10.93355040 -0.00745690 -0.71402271 -1.89044722 +H 7.17811440 11.06625720 12.31825220 -2.02801171 0.42649789 1.03032384 +H 11.05114840 8.22871620 12.92056100 -0.59617624 -2.16057870 0.31219820 +H 11.53307460 9.49842260 13.65653500 0.82908482 2.16256032 4.83996215 +N 11.39442740 9.13608060 12.81391240 -0.54912434 -0.07561349 -5.43576092 +O 7.87281300 10.71428220 8.32210920 -2.77346927 0.90974926 2.20004858 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-butanol_propylamine perturbation=5.0 energy=-146.48868072 stress="-0.0014391632857859765 0.0008156868306737935 -0.00033324408374739905 0.0008156868306737935 -0.001506526239781716 5.922056205802302e-06 -0.00033324408374739905 5.922056205802302e-06 -0.0013909440264377624" free_energy=-146.48868072 pbc="T T T" +C 10.22750820 10.29333580 8.05011640 -2.72560173 -1.71187615 -4.19780855 +C 11.20857740 9.28199520 7.73908760 3.73401608 -2.16779422 -0.25843078 +C 8.80784420 9.66543440 8.15826640 1.01393745 5.03964625 -0.10534437 +C 12.72811020 9.75692420 7.64746620 -3.57012496 1.41589872 2.22509012 +C 9.88531060 9.74324220 13.16478640 -3.20532328 0.17540262 -2.61627891 +C 9.76279460 10.35573300 11.69969880 10.44401202 -2.06260511 4.19966599 +C 8.85892900 8.62829440 13.31533760 1.64263467 -1.02026981 -0.09067119 +H 10.44390620 10.74804440 8.88802560 1.13267972 2.65209946 4.74491325 +H 10.24191440 11.03721400 7.23713840 -0.26193624 0.22525785 -0.01976201 +H 11.05151540 8.73051980 6.82168540 -0.56460803 -0.08835557 -0.80128485 +H 11.23823600 8.46760540 8.46975680 -0.30146409 -0.14702773 0.55690441 +H 8.52400680 9.32608660 7.23182760 -0.78997924 -1.22274917 -2.58966252 +H 8.78390780 8.90601620 8.84170580 -0.24242994 -2.00234286 2.21732150 +H 12.77217520 10.46514540 6.89016680 0.32821873 1.59904271 -1.81210282 +H 12.94821500 10.30086440 8.57636420 0.27015051 -0.07787997 0.13278212 +H 13.42066000 9.02640380 7.47953500 1.80390274 -2.37743836 -0.40434836 +H 7.97764340 11.46533220 8.11831100 1.19596762 5.19148785 -3.37262038 +H 10.83999100 9.41702880 13.38992980 2.33950586 -0.72213571 0.24871021 +H 9.62143800 10.51847520 13.81863080 -0.28772163 1.45466075 1.41162791 +H 8.91238360 10.63395340 11.47655560 -8.69730168 2.89565634 -2.09880068 +H 10.08217700 9.57356320 11.06846080 0.18423555 -1.21563436 -1.26925864 +H 7.86586760 8.92408500 13.15682120 -1.70549807 0.83470308 -0.32935436 +H 9.04374200 7.80596040 12.60191980 0.10164174 0.03064512 -0.01716708 +H 8.89274340 8.18152940 14.29846240 0.06268965 -0.29899649 0.67620791 +H 11.63691700 11.23517560 11.74792280 3.40933757 -1.19935183 1.02860785 +H 10.48157920 12.25507520 12.02342380 -0.28217724 0.88580269 0.46425804 +N 10.75281820 11.45945720 11.48225240 -3.99085052 0.22096671 -1.65218154 +O 7.85850580 10.71178480 8.55741820 -1.03791327 -6.30681280 3.72898774 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2,4-trimethylbenzene perturbation=5.0 energy=-187.00990982 stress="-0.0018446561955973838 0.0006082788485038416 -0.00033666434960876444 0.0006082788485038416 -0.001935943940095222 0.00046119146940931324 -0.00033666434960876444 0.00046119146940931324 -0.001234788982885151" free_energy=-187.00990982 pbc="T T T" +C 9.77606160 9.90662100 6.67468900 4.91289656 -2.34387604 3.83239147 +C 10.49340620 10.88530220 7.68397360 -3.62469367 -5.37474414 3.19181329 +C 8.75343840 10.49981860 6.00225700 -4.40730052 3.76402240 -2.50306523 +C 9.10715980 9.75619360 10.91234560 -1.87269384 -5.84705738 -2.52553176 +C 9.94043660 8.56571100 11.16083040 0.77479767 3.56974658 1.12795044 +C 10.48775460 11.17696320 12.16955320 -0.45508129 4.51489155 0.95843200 +C 9.39908220 10.94585120 11.40054120 -0.51984722 1.97459929 0.12774721 +C 11.09172520 8.91603880 11.99400920 -3.01421011 -3.46641974 -2.83940567 +C 11.29033480 10.16762720 12.44188280 3.96116585 -1.47725542 2.21414815 +C 7.81075620 9.54233640 10.02983140 5.48878022 -2.80729304 0.18679926 +C 9.65671660 7.20690580 10.61584640 1.33826900 1.11034266 4.01147961 +C 10.76406260 12.60946500 12.70031200 1.13296695 -4.37795646 0.00184459 +H 10.58024720 9.54613220 6.04369220 0.43987532 -0.20249522 -0.65553484 +H 8.11049240 9.14254520 9.04581860 0.08398346 0.38385694 -0.15067527 +H 10.90173220 11.64867940 7.22445160 2.31667001 4.05516411 -2.50725570 +H 9.69681040 11.21113000 8.37691000 -0.10504965 0.56516734 -0.18212250 +H 9.00895080 11.43159980 5.45575720 0.28479892 -0.02137920 0.16353310 +H 8.29619320 9.92015400 5.25251360 -0.62864851 -1.27167021 -1.32049618 +H 7.89085180 10.80259120 6.61341540 -0.02525288 0.07419616 0.46057354 +H 11.10029080 9.84469320 9.31391140 -0.30250481 0.25783116 -0.36454827 +H 8.74504080 11.74606340 11.16291780 -0.73221911 1.02381891 -0.20201484 +H 11.70330980 8.05106500 12.16798420 0.90589244 -0.14961492 0.54406386 +H 12.21206120 10.24047500 13.05679780 -0.41828541 0.58575644 -0.11563649 +H 7.29547500 10.36962860 9.93506340 -2.80373326 4.40877701 -0.54864646 +H 9.47855680 8.96896480 7.22366240 0.04870620 0.64905916 -0.02961341 +H 7.24505720 8.76141180 10.39773900 -1.58190564 -1.71747472 1.30171333 +H 8.76421120 6.83724660 11.02378860 -1.74285076 -0.68797250 0.67902770 +H 9.57963180 7.19747700 9.62919680 -0.34671131 -0.00011487 -4.77088600 +H 10.42876260 6.52593540 10.92030480 0.71288192 -0.56618233 0.15657354 +H 11.66285280 12.91846000 12.29016320 1.99495598 1.02921467 -1.23187432 +H 10.01842220 13.25021520 12.51137520 -2.94836228 2.52271782 -0.77774073 +H 10.97429640 12.54610400 13.72949020 0.01781596 -0.00444371 1.81211823 +O 11.45938760 10.22097060 8.48338100 1.11489383 -0.17321232 -0.04516163 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2,4-trimethylbenzene perturbation=5.0 energy=-187.24563625 stress="-0.00042398041588000184 0.00017372776283617084 1.9793067498491864e-05 0.00017372776283617084 -0.0016969528544502402 0.0002113309329348067 1.9793067498491864e-05 0.0002113309329348067 -0.002422357472712412" free_energy=-187.24563625 pbc="T T T" +C 9.41352420 9.71804760 6.66472020 0.24918508 4.23758975 -4.08802609 +C 10.70621760 10.57583360 6.79035040 -0.53128523 -3.40473154 -1.57640185 +C 8.16472000 10.58485740 6.25202220 4.02680852 1.40990448 0.86805878 +C 10.21283640 9.56969980 12.67061020 -1.94372139 -0.63293194 -0.08126983 +C 11.01513560 10.48850320 12.01014600 -0.82805764 -0.68380990 0.36875475 +C 8.66156240 9.54691640 10.78487460 -1.38482047 2.24619978 -5.53049152 +C 9.01483240 9.12688200 11.95560220 2.98401380 -1.40342609 6.04722532 +C 10.65833940 10.97147280 10.76760540 -2.69502361 -1.33426744 -1.08810497 +C 9.46443940 10.52594900 10.12214520 2.34778471 -1.68719671 5.24661438 +C 10.52468900 9.11067020 14.12504760 -1.86276218 -5.11091433 -6.12288684 +C 12.19499580 10.95013720 12.66481060 3.44298563 2.22026251 0.97510768 +C 7.41906740 9.02923840 10.06095560 1.92789203 -0.36690855 3.84154886 +H 9.56706740 9.02089220 5.89183700 0.39508565 -1.31062889 -1.17140504 +H 9.24476660 9.22343400 7.49861140 -0.89096471 -2.40108663 4.39543961 +H 11.04513780 10.90611320 5.82472380 0.06617421 0.30606326 -0.83077940 +H 10.52432140 11.38958840 7.36126000 -0.63876383 3.09681537 2.18994171 +H 8.36895460 11.15697960 5.34486120 0.01605544 -0.09029130 -0.38991992 +H 7.32443700 10.03324900 6.15588900 -2.96474712 -1.92922503 -0.37542037 +H 8.04195580 11.33748600 7.02055900 -0.42521766 0.42896579 0.50590968 +H 11.57346620 9.56889400 8.17571860 -0.49487997 -0.65240550 2.40306858 +H 8.43554560 8.39956780 12.50982320 -0.46570587 -0.32112524 0.06048450 +H 11.25875120 11.68351140 10.28673420 0.99348490 1.15326725 -0.72715006 +H 9.20884140 10.90893700 9.24991500 -1.30411721 1.73743872 -4.13741464 +H 9.79341480 8.33764280 14.42283420 -0.11509336 0.36937424 0.09746970 +H 11.43872580 8.57747420 14.09046080 1.50542799 -0.57267975 0.12527880 +H 10.57781700 9.82476960 14.75459900 0.29272448 5.29259233 4.56708845 +H 12.06918120 11.52026640 13.61757860 -0.42096557 -0.18488225 -0.32035954 +H 12.92453640 10.18899200 12.96043380 -0.07222508 -0.58859314 -0.01730784 +H 12.83492140 11.64370060 12.03908460 -0.68386410 -0.42016627 0.23920692 +H 7.64047420 8.16791020 9.55316560 0.74300367 -2.54274796 -1.52419612 +H 6.66499400 8.77040140 10.76855780 -0.87490419 -0.23069224 0.82245720 +H 7.03715000 9.67927120 9.41317020 -1.58416136 3.08454625 -2.83992611 +O 11.77569280 9.80881120 7.30012020 1.19065445 0.28569096 -1.93259478 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2,4-trimethylbenzene perturbation=5.0 energy=-186.068112 stress="-0.001271256841198316 -0.0005431330657948895 0.00043654744484460274 -0.0005431330657948895 -0.001460694576126972 -0.00012626790790330324 0.00043654744484460274 -0.00012626790790330324 -0.0034241040025042415" free_energy=-186.068112 pbc="T T T" +C 9.17959140 9.54368100 7.40085420 -0.91497634 4.02439544 -1.67722065 +C 10.38713680 10.39480180 7.17905680 1.24852657 -2.83138920 1.59791624 +C 7.86997140 10.37280480 7.18858580 2.57910642 -6.76059819 -4.44791960 +C 11.15288320 9.64700680 11.20413740 -3.56745825 2.10880651 -0.05310944 +C 10.25022120 8.92545560 11.90755800 -3.53445230 -2.95981445 2.90477920 +C 9.37546180 11.32062100 10.83227760 -3.45096188 0.09375909 0.87034258 +C 10.65721180 10.84798240 10.69578180 0.55984938 1.28083401 -0.93015552 +C 8.85044800 9.30610200 12.13690220 3.86718361 4.32206395 -3.77425721 +C 8.38440600 10.54632440 11.56706420 6.61085075 -2.74632227 -0.42280293 +C 12.45828920 9.24111000 11.00653560 2.47252717 -1.98785255 -1.56369033 +C 10.64110740 7.57384200 12.58333260 -0.13652180 1.41654614 -2.13362500 +C 8.84151560 12.66623240 10.27533840 2.85379859 -2.45028890 -1.32950312 +H 9.24452300 8.73337260 6.79108320 -0.11559177 -2.63674874 -2.10238535 +H 9.18247160 9.22231460 8.34435720 0.04282928 -1.46090712 4.23535819 +H 10.50305040 10.66796460 6.20159940 0.45599696 0.48385054 -3.05642440 +H 10.31924420 11.27433320 7.69673920 -0.28558945 2.67232506 1.81914822 +H 7.84255960 10.69342580 6.19032580 0.03033371 0.94448092 -1.75051186 +H 7.06708560 9.70009260 7.24217400 -1.57107081 -1.05883877 0.44671086 +H 7.77309480 11.08513540 7.78634880 -0.77378718 6.30939526 5.39714068 +H 11.58666380 9.52838420 8.37072920 -0.99120431 -3.37339350 13.42092708 +H 11.33764140 11.48786320 10.12329300 0.16590580 -0.02265593 -0.04573024 +H 8.20833780 8.75200400 12.66164740 -2.32758941 -2.53699130 2.19504176 +H 7.44496560 10.83660980 11.69941700 -4.09735097 1.45310849 0.44503013 +H 13.03287880 9.88537560 10.41299440 0.86690780 1.33001205 -1.20251006 +H 13.00687000 9.13845460 11.87818300 1.22830333 -0.25816254 2.36572014 +H 12.55898040 8.25662620 10.54038580 -0.16169110 -0.40328679 -0.22466342 +H 10.95901660 6.85774300 11.82755540 0.18865348 -0.32518146 -0.33040505 +H 11.45567360 7.71485740 13.23427820 1.39040203 0.20239905 1.10807210 +H 9.85237080 7.12720240 13.12447020 -1.23742734 -0.41575013 0.71583164 +H 9.18380740 13.43042420 10.88020720 0.70415229 1.98870189 1.57174718 +H 9.31565940 12.84364120 9.29247340 -0.25277516 0.05704765 -0.03496358 +H 7.80783000 12.72204160 10.18905740 -2.12892503 -0.14436916 -0.15074871 +O 11.64083760 9.73035160 7.57951720 0.28204592 3.68482493 -13.86313951 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2,4-trimethylbenzene perturbation=5.0 energy=-186.99737542 stress="-0.0015110232408654055 0.0006632337510139257 -0.00032386240272368357 0.0006632337510139257 -0.0015612376360547627 -0.0003376206798785414 -0.00032386240272368357 -0.0003376206798785414 -0.002087429155176448" free_energy=-186.99737542 pbc="T T T" +C 9.16271720 9.69362260 6.78115380 1.36135585 1.99114080 0.36315298 +C 10.42352300 10.56490300 6.53134800 -1.47093082 -1.39512400 1.79311784 +C 7.93110980 10.52388800 7.00807140 0.89041623 -2.64116957 3.63647418 +C 9.96548220 10.81746080 12.36914800 0.93452071 -5.29693012 -4.25694302 +C 10.60659400 10.88543420 11.02069620 -1.10421425 5.07796695 3.88860107 +C 9.64870480 8.32703500 11.83464720 1.03190088 1.56982694 -2.06853290 +C 9.52555540 9.43289080 12.62941700 0.02454035 3.71027040 1.90133699 +C 10.76330620 9.84567760 10.19323120 -1.78629415 -2.27460702 2.72998331 +C 10.29116980 8.59412040 10.57928420 -0.87001007 0.90639317 2.58727247 +C 9.82753120 11.92542920 13.27918060 -4.15981458 -1.41997883 -1.04276312 +C 11.03941440 12.34815760 10.63550940 3.11603862 -5.96792506 -1.33851581 +C 9.15169900 7.00514860 12.26302280 0.64969530 1.72843175 -1.13679218 +H 9.06218480 9.06474680 5.96915740 -0.35798335 -1.50241303 -2.27224867 +H 9.40842140 9.04070900 7.58237820 -0.03441067 -0.68868158 1.39471874 +H 10.27388880 11.11710740 5.68460680 -0.56538343 1.86596473 -2.50598693 +H 10.55094860 11.24694480 7.35499380 0.06683690 0.70363674 0.86975366 +H 7.70397480 11.12996920 6.24605540 -0.94084327 2.47610039 -3.14185571 +H 7.10894300 9.85180460 7.23610080 -0.59226419 -0.15014093 -0.13426356 +H 8.07372720 11.08740540 7.92905720 -0.03606960 0.53552407 0.23428041 +H 11.75949000 9.26697940 6.95987120 0.69254388 -2.18918588 2.60426754 +H 9.04768120 9.35391060 13.60706260 -0.20890926 -0.37347494 0.26248726 +H 11.21377400 9.97562300 9.30903560 1.71404704 0.43446325 -3.48510604 +H 10.40313560 7.80366680 9.95920040 0.44360780 -2.66140123 -2.27842517 +H 9.35242780 11.60545640 14.17527360 -0.53926315 -0.34295182 1.13652766 +H 10.68527680 12.34149160 13.50097140 4.76361578 2.36931742 1.20564535 +H 9.18745040 12.67863680 12.84208880 -0.40469644 0.68623366 -0.24524711 +H 10.31775480 13.00247420 10.62876680 -4.31973129 3.59677007 -0.10894191 +H 11.79832040 12.66955980 11.27063200 1.52305965 0.73246145 1.57264826 +H 11.52776080 12.27050240 9.66059440 -0.10242426 0.30446530 -0.42136351 +H 9.92347960 6.48046780 12.68601820 2.19277912 -1.59002888 1.44920880 +H 8.37179800 7.06485020 12.93302380 -1.96714400 0.23226224 1.69038768 +H 8.86478440 6.45684780 11.43704380 -0.92640537 -1.41839330 -2.04484182 +O 11.57155000 9.85023820 6.28036700 0.98183405 0.99117686 -2.83803677 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2,4-trimethylbenzene perturbation=5.0 energy=-187.92162047 stress="-0.0005959343855131606 9.959260291810145e-05 -0.00027305822861249435 9.959260291810145e-05 -0.0014156407355810047 -0.0011516211359261397 -0.00027305822861249435 -0.0011516211359261397 -0.0027081587096393117" free_energy=-187.92162047 pbc="T T T" +C 9.19604100 9.67681360 6.66700600 -1.60683024 1.36285410 0.44815791 +C 10.36947100 10.54188080 6.92502800 -0.16854255 1.55776588 0.00297000 +C 7.93857940 10.50630320 6.28322300 2.44693025 -3.05892215 -3.47000917 +C 9.36793540 10.38667400 11.10314380 -2.91498187 1.37410085 -2.68036883 +C 9.63486320 10.85085720 12.32402540 2.93242487 0.46760905 5.29797060 +C 11.05572420 8.64653160 11.35557720 -2.13039551 -0.39361679 -4.17069977 +C 10.01910860 9.32961400 10.62885500 2.87108350 -2.72793673 0.61506966 +C 10.68193000 10.20822380 13.12514640 -2.16756003 -0.27103879 -3.81774147 +C 11.33286400 9.09673500 12.54638440 0.31122065 2.82626606 4.68780999 +C 8.28853380 11.04976680 10.21770300 0.95289989 1.47750667 5.43104215 +C 8.98767920 12.02132360 12.95038620 -1.75528216 0.63379836 0.25438060 +C 11.74164900 7.47404340 10.79177540 -1.56236011 -0.09131239 -1.88904876 +H 9.43201780 8.96842060 5.93020180 0.35266722 -1.17904978 -1.45694139 +H 8.96402680 9.10662320 7.54550780 -0.17603144 -0.53391839 0.95601128 +H 10.68313200 11.06487580 6.01833040 -0.14601882 0.22686651 -0.43125655 +H 10.13439400 11.33606200 7.65621280 -0.30232460 0.17057252 0.06299024 +H 8.13168060 11.01599360 5.32839980 0.00900369 0.26093869 0.01970202 +H 7.13439780 9.83593540 6.07834300 -0.98241822 -0.63920478 -0.05711280 +H 7.67981100 11.16337340 6.97732640 -1.17494363 3.09355688 3.28594570 +H 11.45073100 9.65653760 8.22630980 -0.24647382 -0.80510642 3.41515116 +H 9.78987280 8.93086680 9.69545400 -0.55538214 -0.66922274 -1.88426632 +H 10.89704100 10.57055980 14.08093480 0.43140065 0.53070543 1.55232957 +H 12.07367000 8.68145640 13.17270420 1.15683394 -0.91810710 0.58475405 +H 8.11793520 10.56202560 9.38167420 -0.84678290 -2.52873746 -4.21777300 +H 7.36524020 11.16628500 10.80778360 -0.14204933 -0.21948658 -0.13291698 +H 8.58218480 12.05313700 10.02680820 0.42854088 1.25249938 -0.50717743 +H 9.11354520 12.94331560 12.39650080 0.23231693 0.51795163 -0.58314483 +H 7.87278840 11.92458540 13.00509980 0.35986418 -0.15525371 -0.10263608 +H 9.27291200 12.28255880 13.97243360 0.42963696 -0.40343284 0.18385456 +H 11.15281780 6.56556540 10.83173180 -0.61109224 -0.45130467 0.07040003 +H 12.01375680 7.57686100 9.73824580 -0.06715498 0.23027484 -0.35695360 +H 12.61200780 7.24371440 11.27314860 2.64640857 -0.48602619 1.64944975 +O 11.49624860 9.87041380 7.33834480 1.99539239 -0.45158936 -2.75994228 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2,4-trimethylbenzene perturbation=5.0 energy=-186.32194518 stress="-0.0014385368504810478 0.0001841985747193347 0.0004423548445277626 0.0001841985747193347 -0.0020221449295535748 0.000571170861014726 0.0004423548445277626 0.000571170861014726 -0.002513509114862251" free_energy=-186.32194518 pbc="T T T" +C 9.18188740 9.72702860 7.29068660 0.02536260 6.74288196 -3.61261487 +C 10.42099700 10.67918740 7.44956680 -1.00341471 -1.92229309 -1.05724008 +C 7.86752020 10.56845900 7.22878100 0.72543747 -3.36812507 2.01444950 +C 9.78901700 10.80837240 11.84303360 3.24412728 -3.58966513 -2.55088376 +C 11.24298920 10.61183520 11.50230140 -4.73167291 -3.78099471 -0.83533221 +C 9.19423800 8.52276300 10.82049040 4.35843623 3.39442616 0.86706706 +C 8.90429060 9.69626000 11.43582940 -0.45286644 4.31632312 2.19727503 +C 11.49689660 9.30727720 10.84870400 0.12222947 3.83593928 1.76618185 +C 10.55243020 8.37847780 10.54133240 -0.45001094 1.07048732 0.64364524 +C 9.38484500 12.04423980 12.49278880 -0.08327376 -3.26817548 2.30191117 +C 12.26735860 11.57214960 11.80331800 -5.04271298 0.92105255 2.21187633 +C 8.26217480 7.58731240 10.51639180 -3.22648861 -3.95015247 -1.68139258 +H 9.29799340 9.27877460 6.36741160 0.30947677 -1.44083373 -2.19742363 +H 9.18401020 9.06759120 7.99008520 -0.15424159 -4.30471387 4.79574328 +H 10.48837540 11.37351220 6.62474640 0.15847938 0.15530567 -0.74395319 +H 10.24115640 11.26448880 8.28355280 -0.26983892 1.49514040 2.34293173 +H 7.84031940 11.27393920 6.49789820 0.14654900 2.17248236 -2.45726899 +H 7.02181140 9.88889960 7.10121860 -0.28438985 -0.10874781 -0.14294524 +H 7.72714800 11.03672500 8.17182080 -0.25699891 0.75096912 1.18908146 +H 11.64528000 9.56511820 8.32215280 0.13693507 -4.03117138 7.61492078 +H 7.86677360 9.92997380 11.71018920 -0.19735072 -0.26372151 -0.12693771 +H 12.53270840 9.19500240 10.64253640 1.07643680 -0.69305323 -0.48592168 +H 10.88933520 7.53462320 10.08033220 0.85559884 -2.66426014 -1.41808745 +H 8.36874480 11.99109940 12.70009200 -2.35008692 0.18916992 0.46281153 +H 9.88171340 12.12827600 13.45213900 0.38703370 0.20219802 0.57877748 +H 9.58335820 12.85489320 11.95869900 0.98060426 3.84688586 -2.54356373 +H 11.99107240 12.47916400 11.38206300 -0.41025524 2.28457401 -1.02626754 +H 12.28550720 11.75451720 12.84832620 0.24041020 0.25341972 1.52859159 +H 13.12924440 11.32036240 11.49110700 6.56150577 -1.92851261 -2.30716168 +H 8.07856800 6.86645180 11.28512540 -0.02380045 -0.79522073 1.10176615 +H 7.28959400 7.95816440 10.30628720 -1.25296914 0.81604984 -0.21648427 +H 8.48687160 6.96510040 9.65491340 0.41629868 -0.22584806 -0.51140770 +O 11.63362840 9.97128080 7.56504060 0.44545056 3.88818372 -7.70214389 +33 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2,4-trimethylbenzene perturbation=5.0 energy=-186.56822963 stress="-0.001443753098110368 -3.77995903908274e-05 0.00024359207027070857 -3.77995903908274e-05 -0.0014673568503490674 -7.734098000888768e-05 0.00024359207027070857 -7.734098000888768e-05 -0.0024527121286027943" free_energy=-186.56822963 pbc="T T T" +C 9.13127640 9.46476960 6.74751780 0.48110905 5.09676487 5.49827291 +C 10.44044720 10.33091960 6.56834660 -2.53463671 -0.08375197 -0.61987469 +C 7.81239900 10.33165840 7.00573140 8.77055792 3.77374145 -2.92134627 +C 9.97116040 9.10345160 11.21348700 -2.18188574 -4.11363620 1.78563305 +C 9.62772120 9.31762240 12.53951660 0.16467718 1.27173084 2.79833597 +C 10.71502300 11.33783320 10.96078900 1.76853784 1.81201877 -2.45205872 +C 10.48541400 10.08550980 10.48519920 0.68258691 0.85813159 -1.41823836 +C 9.88323780 10.66374300 13.06674600 -1.04048877 -4.11602159 -0.89203421 +C 10.41498620 11.60140920 12.23673180 -0.50760840 1.34651397 2.58685067 +C 9.65556720 7.68471240 10.67125800 2.94018753 3.75715705 -1.02354077 +C 9.06909260 8.17710680 13.49831620 -2.56838075 6.27450115 -1.34328193 +C 11.35782620 12.40937200 10.05222180 -4.58180912 1.25175610 2.67564167 +H 9.02069240 8.85345940 6.00878120 -0.69464323 -3.93058758 -4.75701827 +H 9.28561740 8.92118740 7.68101080 0.06319067 -0.57957751 0.19554297 +H 10.30081760 10.90413920 5.64093800 0.41994531 -0.10435490 -0.31051594 +H 10.47315420 11.08796300 7.33638160 0.08540423 0.51062460 0.86801267 +H 7.70760520 10.97979120 6.14379720 -0.43614635 0.25453323 -0.59968836 +H 7.06514060 9.80167980 7.13208060 -7.39015921 -5.25509959 1.24083676 +H 7.97236320 11.00030720 7.79888700 0.24444908 0.88913967 1.61582684 +H 11.72691960 9.15623520 7.26816380 0.95655267 -3.04484209 5.53004217 +H 10.72845800 9.87284380 9.49140760 0.46406393 -0.29142638 -1.85443132 +H 9.63002760 10.80485180 14.09154000 -0.09525339 0.53263321 0.88888903 +H 10.55296600 12.55466780 12.71363080 0.36192859 0.87252390 -0.17063451 +H 10.00831660 7.64223700 9.66384480 0.20960081 -0.19096066 -1.15579321 +H 10.16571540 6.96331520 11.18660000 1.56171485 -2.03645054 1.65984474 +H 8.68380080 7.44741180 10.69210100 -4.07437366 -0.69437144 0.11229914 +H 8.10391700 7.90548440 13.11313640 -0.74931507 -0.60149870 -0.39260816 +H 9.66356700 7.40498040 13.56451720 3.31284298 -4.27736182 0.37658790 +H 8.84201340 8.62052060 14.47581760 0.31444927 -0.04352960 0.15345779 +H 12.18701560 12.10590960 9.59386220 3.63906092 -1.36267297 -1.98649643 +H 10.59706040 12.70788560 9.31466120 0.11623983 -0.04886683 -0.29704769 +H 11.52763460 13.32983920 10.63883500 0.25731159 -0.20402242 -0.05581159 +O 11.59815580 9.57416520 6.50420020 0.04028925 2.47726238 -5.73565385 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=5.0 energy=-113.93694269 stress="-0.0009744797669188408 -0.0010715078273597538 -0.00013987323687703133 -0.0010715078273597538 -0.0023994521266203716 -0.00016324135342170136 -0.00013987323687703133 -0.00016324135342170136 -0.0015553634834315018" free_energy=-113.93694269 pbc="T T T" +C 8.03467600 9.13945960 11.18024480 -2.76650384 1.51988941 0.45925888 +C 8.79525120 9.85300960 12.25039860 2.49878697 -3.47890773 -2.32601168 +C 6.77625260 9.91158760 10.62808540 3.44731892 1.31307675 3.40907505 +C 11.30407740 10.04453440 9.18887700 2.37070028 2.24964785 2.38957165 +C 11.85284240 11.43273420 8.74400260 -2.92679284 -5.32638430 -5.36651802 +H 8.61045660 8.89564760 10.37624200 2.22828826 -0.55872146 -2.41076146 +H 7.67394480 8.22181400 11.53163960 -0.63050026 -1.83698688 0.92396375 +H 9.10227940 10.75551940 11.88098460 1.16586495 2.72104963 -0.89402844 +H 8.23802500 10.00611800 13.06367400 -2.38198558 0.57239577 3.67146378 +H 7.12038840 10.84035400 10.23208960 0.27622530 1.03983521 -0.73634793 +H 6.23570860 9.41533960 9.95117220 -2.10077532 -2.23361086 -2.76945898 +H 6.17824340 10.18809880 11.46896460 -0.93789375 0.16025002 0.77062909 +H 9.85772140 8.37250700 12.83581580 -3.87057818 -15.90557688 5.41037629 +H 10.79718820 10.17056880 10.13988060 -0.26549559 0.09493807 0.82268793 +H 12.15478200 9.38821980 9.36862420 0.38280220 -0.25345450 0.12517892 +H 12.42748300 11.84539020 9.39391180 4.11548755 2.68948817 4.20958684 +H 11.00362180 12.00735240 8.54838460 -1.73605000 1.62519537 -0.25869994 +H 9.68514080 9.87413620 8.14202140 -0.19811987 0.24895639 0.08359409 +H 12.10541220 10.64261900 6.96271960 -2.49524289 -3.07418335 -2.33986219 +O 10.02732980 9.11029260 12.58536620 3.07890828 16.69782877 -5.51495246 +O 10.53833660 9.44120140 8.28573740 -1.90690380 -1.92536662 -2.96211041 +O 12.55178040 11.23977060 7.46925020 2.65245920 3.66064117 3.30336526 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=5.0 energy=-115.17485235 stress="-0.00015817442765670895 9.601074438546696e-05 0.0003148610230925172 9.601074438546696e-05 -0.0015675498302714968 0.0007026750580331524 0.0003148610230925172 0.0007026750580331524 -0.0023075930218941316" free_energy=-115.17485235 pbc="T T T" +C 7.94889440 9.11211300 10.93411660 -0.51696097 2.00279638 5.07464800 +C 9.15630200 9.98109280 11.45609400 -2.69038140 -1.38639594 1.31588368 +C 6.58599100 9.83847320 11.10505600 2.35157066 -0.71710570 -2.81834555 +C 12.30040640 10.92946100 8.45650060 -2.43281036 0.47508650 -3.07414706 +C 10.73808940 10.91241680 8.21201100 2.73349821 -1.50107325 4.86987300 +H 8.11934120 8.86999660 9.98953040 0.73578100 -1.17500986 -4.51175043 +H 7.92252160 8.22145040 11.55398040 0.02658438 -0.66140660 0.13642446 +H 9.06475600 10.90663380 10.99412200 0.27900215 2.06599778 -1.25095711 +H 8.99759020 10.20344400 12.53774440 0.14384968 -0.24738737 -0.10572168 +H 6.54976180 10.68744280 10.44109720 -0.10618339 0.59114707 -0.54491494 +H 5.78910180 9.19829920 10.86355460 -1.29654486 -1.09188719 -0.49260185 +H 6.43423600 10.18824940 12.03815160 -0.39511684 1.17709295 3.58169515 +H 10.51314280 8.70506480 11.64057420 1.21009547 -7.36721825 4.44093088 +H 12.54198100 11.94314940 8.26808520 0.78086938 1.88642193 0.12469709 +H 12.72882720 10.41200900 7.59550780 0.36781390 -0.64172491 -0.02736319 +H 10.46657020 11.28114260 7.33316160 -0.90951184 1.78426076 -4.22977747 +H 10.29178040 11.53121280 8.99568600 -0.26952998 0.56611253 0.39333174 +H 12.09871080 10.47350680 10.25133860 -4.44219211 0.16516086 4.48288513 +H 10.39969020 9.26324760 9.14352760 0.59163490 -0.93754103 2.66776538 +O 10.39796520 9.43331700 11.20217380 0.23615934 6.84577123 -4.79022044 +O 12.72819020 10.44074480 9.63380380 5.10227321 -1.21842898 -2.29660256 +O 10.24736300 9.62460260 8.30571260 -1.49990055 -0.61466892 -2.94573225 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=5.0 energy=-114.51465539 stress="-0.000401872428820302 6.0044054289073796e-05 0.0003466649386774025 6.0044054289073796e-05 -0.0013001210309509467 0.00011743272717714095 0.0003466649386774025 0.00011743272717714095 -0.0022950243077220667" free_energy=-114.51465539 pbc="T T T" +C 8.07396320 9.10766480 11.08959420 -0.72073911 2.84058006 1.28642820 +C 8.93875780 9.86589500 12.14271340 3.26947901 -2.02318093 -7.11653507 +C 6.81409940 9.97355240 10.76519880 2.32907968 -4.14611294 -3.75345730 +C 11.65019480 11.46268980 8.41945860 -0.02584786 -3.42830727 -0.52421808 +C 10.48039780 10.58604120 8.96370940 5.68234057 -1.24568126 0.23017792 +H 8.63381280 8.88338540 10.21628140 0.75809727 -0.03672383 -1.05618603 +H 7.77802360 8.20276140 11.51280860 -0.70256412 -2.00138923 0.88021516 +H 9.19230000 10.81301680 11.71415560 0.00736795 1.13832103 -0.17949032 +H 8.49180580 9.97279220 12.98313560 -3.11918442 0.62827326 6.04300209 +H 7.12133640 10.79044720 10.20924040 0.65875970 2.18179211 -1.08481723 +H 6.18569820 9.38608160 10.05208160 -0.02190444 0.25545758 0.49271970 +H 6.29332640 10.23855100 11.55851820 -2.59162674 1.27085141 3.98026976 +H 10.11912360 8.37151640 12.44339620 -0.63660661 -5.06345487 1.14355613 +H 11.70877420 12.32588580 8.95371680 0.35612584 2.90744168 1.77251592 +H 11.43887240 11.68553940 7.38938600 0.17557784 0.11100118 -0.84981412 +H 9.60536400 11.06740260 8.96062720 -3.67335774 2.08907973 -0.03589318 +H 10.78384940 10.28221700 9.96716340 -0.19229381 0.30379107 0.85351762 +H 13.18528280 10.61080000 9.24383540 3.32296151 -1.63924227 11.40647159 +H 11.18876760 9.02706120 8.01233860 2.13925496 -0.56125850 -0.21479333 +O 10.23321860 9.23732660 12.25429580 0.76365471 4.92592524 -0.61262131 +O 12.94187080 10.73513060 8.45813480 -4.69385710 2.23399237 -11.66663127 +O 10.37324040 9.42802940 8.22458580 -3.08471709 -0.74115562 -0.99441685 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=5.0 energy=-114.30043654 stress="-0.0009246454359446861 -0.0003314959743544399 -0.0005370809927124859 -0.0003314959743544399 -0.001269537355366208 -0.0004859040444687533 -0.0005370809927124859 -0.0004859040444687533 -0.002349568175648666" free_energy=-114.30043654 pbc="T T T" +C 7.96414240 9.12295660 11.28580860 0.33495038 4.72464412 0.36835291 +C 8.84896660 9.92427740 12.25992240 1.68666189 -2.57239150 -2.97176566 +C 6.78671380 9.93897240 10.81894280 1.27343824 0.74173989 0.29337487 +C 10.80835180 10.45546080 9.04240620 -0.87546292 3.18570463 -1.55512629 +C 11.54981880 11.35137960 7.97408620 0.63404788 -5.56273434 0.40444766 +H 8.52647220 8.86262120 10.46935540 1.77425544 -0.76675968 -2.33461999 +H 7.67879200 8.28895920 11.73252500 -1.50074348 -4.08083758 2.23526389 +H 9.14519080 10.82836440 11.80001380 0.46804068 1.52789454 -0.77995987 +H 8.34731980 10.15080580 13.10038460 -1.89985517 0.74845355 3.36639901 +H 7.07325240 10.86400100 10.32942520 0.38068053 0.46901741 -0.22946101 +H 6.19460980 9.43227560 10.13778360 -1.33308740 -1.36141249 -1.64920382 +H 6.14688760 10.21932480 11.60602540 -0.99208966 0.43166786 1.46222755 +H 10.48029720 8.89423680 11.89956720 1.09710554 -0.66007039 -2.03269044 +H 9.80865500 10.92738640 9.16376080 -0.19348805 -0.27020456 -0.01360335 +H 11.30044640 10.66144340 9.94699580 0.96018901 -0.45739170 1.68506640 +H 11.61335780 12.32798560 8.21100980 0.36506704 3.51748549 1.19030510 +H 11.01628780 11.24021480 7.06865900 -0.90350992 0.03767598 -1.60818229 +H 10.29158060 8.98659820 8.09175680 -10.78468645 -3.15006717 -14.84727338 +H 12.83182780 9.88812340 7.81357160 -0.37585524 -3.57598751 0.11465239 +O 10.01752800 9.17686160 12.65616900 -1.28506584 0.78057529 2.24316113 +O 10.74676620 9.11975740 8.72283440 11.03487812 1.95669468 14.71865167 +O 12.88201300 10.80066320 7.78463680 0.13452937 4.33630349 -0.06001648 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=5.0 energy=-115.69861564 stress="-0.0012006809892404094 0.00031041528352327834 9.871761199525302e-05 0.00031041528352327834 -0.0009097128999874121 -0.0003640010173839631 9.871761199525302e-05 -0.0003640010173839631 -0.0007533181637598391" free_energy=-115.69861564 pbc="T T T" +C 8.00766280 9.05289360 11.20781840 -1.62309019 1.24297912 2.10801712 +C 8.99313020 9.81046180 12.14100620 -4.27610426 2.24560190 -1.31795313 +C 6.76854220 9.88991760 10.76971740 3.64422302 -0.32436331 2.33163158 +C 11.62532740 9.97085420 9.13923200 -1.87876557 2.92954611 -3.27604122 +C 12.34419720 11.09522740 8.37310920 -2.74718432 -0.31067519 -0.09441027 +H 8.53131100 8.71770380 10.38323720 1.28762437 -0.83509373 -2.05368974 +H 7.63712700 8.19331480 11.76716700 -0.04898031 -0.52757232 0.16006157 +H 9.22904420 10.77402280 11.65881680 0.08908108 0.20842360 -0.11799260 +H 8.46179660 10.10364860 13.06612440 -0.24690392 0.00184841 0.23793900 +H 7.10560840 10.70853380 10.23993400 0.78962550 2.07416012 -1.59953554 +H 6.12814600 9.36779860 10.21065740 -2.65689782 -2.29614184 -2.33898986 +H 6.27859560 10.28978560 11.59952060 -1.10125683 0.58940316 1.77380922 +H 9.99575120 8.32648300 12.74092060 -0.09309435 -0.76593522 0.33690111 +H 11.78055340 10.00218140 10.13671140 0.48782795 0.23360909 3.67332498 +H 11.93763520 9.08613680 8.75582600 1.07333657 -3.11337816 -1.17495628 +H 13.35390420 11.02776680 8.55147460 2.85532468 -0.20332711 0.19829159 +H 12.01356620 12.05369400 8.77971800 -0.22077612 0.54486775 0.12806035 +H 9.82369920 10.71311800 9.29608500 -1.03903331 1.78215866 1.27527890 +H 11.20377840 10.84438220 6.84809000 -2.86471401 -0.57874425 -0.27904988 +O 10.12764700 9.19711480 12.36739340 4.25836641 -1.60068374 0.49570803 +O 10.20275280 10.02241920 8.79962240 1.26682166 -1.79858737 -0.99550007 +O 12.10261160 11.02828700 6.96693840 3.04456977 0.50190433 0.52909514 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=5.0 energy=-115.22600126 stress="-0.0014012502060347129 -0.00033509746243327534 0.0011952413954485286 -0.00033509746243327534 -0.0015792523602900896 0.0005548034333169568 0.0011952413954485286 0.0005548034333169568 -0.0007261068691784521" free_energy=-115.22600126 pbc="T T T" +C 8.04243760 9.19056700 10.86609100 2.06983164 5.24863572 -0.69799487 +C 8.94784980 9.89392680 11.89652980 1.05289967 -2.99326917 -1.79989820 +C 6.80271620 9.94773640 10.67507940 -1.34984920 1.77645094 -2.02254806 +C 11.16607880 11.20999920 9.11299600 0.23568564 -4.81822555 0.27738344 +C 10.86220900 10.37000640 7.84255340 -3.23837947 2.27148944 2.61979066 +H 8.58136140 9.17376540 9.93857440 0.56809792 -0.21401314 -0.85727851 +H 7.84576440 8.27473100 11.13783800 -0.95196755 -5.32653685 1.67676290 +H 9.11995260 10.90247200 11.66550400 0.50919033 1.61616736 -0.58698778 +H 8.50922380 9.84457540 12.82551780 -1.26504234 -0.01901280 2.61607628 +H 6.93413760 10.99912380 10.28366320 0.30439852 -0.70411981 0.20616957 +H 6.10000520 9.50242440 9.95443460 0.14716435 -0.26463170 -0.13061893 +H 6.21728240 10.08713120 11.53812580 -0.79558715 0.03498345 1.72722835 +H 10.17541040 8.36300920 12.13607980 -0.90673753 -6.59843495 1.24366366 +H 10.30089300 11.51311680 9.57974800 -2.46749150 0.88531222 1.10979463 +H 11.71065360 12.01733220 8.84267160 2.30038529 2.74617988 -0.66204259 +H 10.29854440 11.00642800 7.17045440 -0.30262527 0.51818907 -0.62192383 +H 10.15984320 9.59250940 8.12349800 -0.58414887 -0.85590245 0.36227607 +H 11.40999740 9.93971280 10.61695960 -4.78936289 -3.59306575 4.71611334 +H 12.53932100 9.59754640 7.94365520 0.34147827 -0.22636850 0.21445800 +O 10.24896180 9.22155980 11.97964200 0.54671941 7.39748168 -1.33730775 +O 11.92723200 10.36981020 10.06299560 4.80367534 4.59526314 -5.81848223 +O 11.94182220 9.92930100 7.25581400 3.77166539 -1.47657225 -2.23463414 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=5.0 energy=-114.84220495 stress="-0.0006521887577402353 0.0008144409880032124 3.1042657441328705e-05 0.0008144409880032124 -0.0016588163786043434 0.0002866293541162126 3.1042657441328705e-05 0.0002866293541162126 -0.001835228832968376" free_energy=-114.84220495 pbc="T T T" +C 7.94123900 9.07734260 11.09528540 -2.78130787 2.26642476 4.21924161 +C 8.92409860 9.79819060 12.07864200 -0.15462486 -0.81540520 -6.20279201 +C 6.72256580 10.02847560 10.80085380 2.83830576 -3.11441289 -3.01295438 +C 10.50141600 10.38689140 8.83087140 1.38439079 -3.92693373 -5.90789443 +C 11.43687280 10.85000700 7.69162280 0.37920107 -0.70661096 1.65014324 +H 8.41679480 8.74614200 10.26182000 1.57327282 -0.80878209 -2.79399409 +H 7.55966340 8.21028520 11.64138520 -0.02188925 -0.41819858 0.00644640 +H 9.18896100 10.72389380 11.61045020 0.03347035 1.51836298 -0.46318041 +H 8.52861740 9.99450100 12.95544680 -2.36900524 0.87919807 4.62675761 +H 7.09253900 10.82652660 10.22696800 0.52806813 1.66482857 -0.83544526 +H 6.05476580 9.50594080 10.13878140 -0.80322070 -0.36455624 -0.34313895 +H 6.23359620 10.36637100 11.60196060 -1.91402496 1.26182826 3.52533859 +H 10.59896700 9.00512780 11.43351560 -0.72995940 0.34143218 0.43201906 +H 9.59823160 9.97161820 8.39848960 -0.86859906 0.13542771 -0.35153735 +H 10.30811460 11.09852600 9.44999020 -1.31984665 4.82408138 3.97837465 +H 10.93610840 11.57989180 7.13441600 -0.62831362 1.68063632 -1.05116445 +H 11.64728420 10.02563020 6.99892960 0.09358542 -0.41297701 -0.05727147 +H 11.24483060 8.58237160 9.11000680 0.07267448 -2.26339231 -1.68145881 +H 12.93379580 10.85127100 8.83390540 3.32137347 -6.15933254 6.66072822 +O 10.02850680 9.06459680 12.24561280 3.75612923 -2.37061295 0.82389843 +O 11.14559220 9.39956180 9.52738100 1.16827784 0.59240632 3.79884458 +O 12.64097380 11.39145060 8.24578780 -3.55795775 6.19658795 -7.02096079 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=5.0 energy=-115.42653387 stress="-0.0009942545904861578 -0.0005246157190711642 0.0007519250714059603 -0.0005246157190711642 -0.0010904280447730274 -4.533409054722864e-05 0.0007519250714059603 -4.533409054722864e-05 -0.0020113968573520205" free_energy=-115.42653387 pbc="T T T" +C 8.15861500 9.15490860 10.93314280 -0.42366829 1.77825641 -0.89921024 +C 9.06542560 9.88281360 11.89523080 2.96094777 -2.56468891 -4.05395806 +C 6.97723760 10.04267920 10.44907780 0.38814098 -3.51920887 2.07540960 +C 11.83016440 9.71527280 8.52533560 0.39386837 -2.67887925 1.57837362 +C 11.30553340 10.98022540 8.09025200 -1.41712247 0.10738605 1.67885618 +H 8.69150880 8.82774920 10.05723060 0.72973119 -0.14106049 -0.64728659 +H 7.82219880 8.27574200 11.38576140 -0.87986760 -1.67194878 0.95980670 +H 9.37287500 10.78740820 11.44277900 0.48243701 1.70407252 -0.68142053 +H 8.58842940 10.11411480 12.72619800 -2.16174546 0.89858493 4.41038648 +H 7.27185320 10.85161500 9.93389640 1.24452191 3.14540486 -2.03494740 +H 6.30245400 9.46279920 9.86817040 -0.69497933 -0.68019962 -0.93405765 +H 6.41648120 10.33037540 11.29434760 -0.88498179 0.74396047 1.33858381 +H 10.76080240 9.03394960 11.49394460 4.21031259 -0.50282187 -6.37506827 +H 12.80290600 9.48890260 8.13309760 1.01627626 0.06538707 -0.58511023 +H 11.20499620 8.86375620 8.23138960 -0.30763566 0.04259911 -0.11194782 +H 11.29080060 11.02951580 7.07427940 0.01541893 0.06627379 -3.40167521 +H 11.91168220 11.75926340 8.42113900 1.55133457 1.88372338 0.80527162 +H 12.53990420 10.12992720 10.28785600 3.79668406 3.37420800 1.89706264 +H 9.92608200 11.04994760 9.41634220 -0.17731616 -0.47421733 2.87522627 +O 10.25860560 9.11467120 12.19892160 -5.02675181 0.79843700 6.92422012 +O 11.91737640 9.56804780 9.98388140 -3.90839673 -3.00364454 -2.28294589 +O 9.98240100 11.19989240 8.50607300 -0.90720834 0.62837606 -2.53556915 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=5.0 energy=-114.69773124 stress="-0.00038839800925898017 -0.00026654355359820764 0.0005597453603786852 -0.00026654355359820764 -0.002223149703820719 0.0006116668520045354 0.0005597453603786852 0.0006116668520045354 -0.0015045599334712252" free_energy=-114.69773124 pbc="T T T" +C 8.21882940 9.12787020 10.92847840 -0.77170767 0.81849277 1.52666340 +C 9.16880640 9.82166440 11.92883060 1.91160934 -3.41365490 -4.79765538 +C 6.91443980 9.93467180 10.75075900 3.85630176 1.14755324 1.84704084 +C 11.97371560 10.93899780 9.08864900 -5.24621393 -1.78160105 2.05917251 +C 10.57233880 11.20939080 8.44357340 4.81635583 -1.20153323 -3.53081268 +H 8.69910700 8.98770560 9.99201800 0.70707542 -0.08904923 -1.13012220 +H 7.97638500 8.14871600 11.32459300 -0.13462808 -0.65634981 0.14928919 +H 9.34788560 10.77138040 11.59336260 0.71426886 2.79822169 -0.89427752 +H 8.80040220 9.86265380 12.83600080 -2.02055536 0.04138846 4.98854208 +H 7.14630040 10.88545840 10.31714980 0.15311635 0.93746179 -0.52518781 +H 6.26263880 9.46317480 10.17712380 -3.09942083 -2.30437870 -2.85802072 +H 6.45860420 10.13158460 11.68112760 -0.70306242 0.23346522 1.51109596 +H 10.40555020 8.35941220 12.15439880 -1.29708266 -11.80129307 3.23602364 +H 12.01208420 11.55106260 9.92978900 0.57667736 1.65584997 1.79635733 +H 12.74800040 11.08170600 8.47222540 2.99401890 0.51761027 -2.68538984 +H 10.62156580 12.17598960 7.97448820 -0.19350642 0.73890429 -0.61088113 +H 9.81100620 11.19765920 9.08972440 -3.14820204 -0.28062872 2.99267598 +H 11.46620160 9.44649320 10.36617540 -0.14433100 0.32614331 0.25625665 +H 10.69442720 9.44832480 7.71896220 2.55973982 -6.71028882 3.05909660 +O 10.48613220 9.15617560 11.93891820 0.71849185 12.32076897 -3.13049469 +O 11.96771180 9.58172020 9.53622700 0.78583788 -0.76314739 -0.56029616 +O 10.41683240 10.20534220 7.39739280 -3.03478296 7.46606492 -2.69907603 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,2-ethanediol perturbation=5.0 energy=-113.35785508 stress="-0.0008263673572635869 -0.0008610617656567418 0.0011920048546497928 -0.0008610617656567418 -0.0016638642864910292 0.00010870216038543759 0.0011920048546497928 0.00010870216038543759 -0.002664648537854885" free_energy=-113.35785508 pbc="T T T" +C 8.06432060 9.15078400 10.94881440 1.03725775 -2.36195849 1.76983065 +C 9.13250520 9.80046800 11.71696120 1.72125037 -0.71525122 2.35933653 +C 6.88028240 9.99501900 10.76143140 4.59027378 -2.71211759 -8.95411635 +C 11.96699900 9.97249540 9.01661400 1.19159317 2.15295040 -4.39537149 +C 10.84653460 9.83389440 7.95876600 1.89944989 6.60375421 1.28505775 +H 8.56613100 8.78753820 10.08943080 0.06211128 -0.26802031 -1.77230432 +H 7.84310380 8.20830560 11.51023080 -0.34362477 0.21033233 -0.11419634 +H 9.50739580 10.66555720 11.27635800 0.81996152 1.67528935 -1.40628397 +H 8.80264020 10.15856140 12.67663000 -0.73786780 0.20553952 0.94363135 +H 7.18426180 10.79437600 10.11094580 0.10387542 1.09272857 -0.30267342 +H 6.21940500 9.45251200 10.15214860 -1.56230479 -0.86787232 -0.77558435 +H 6.48915240 10.29455480 11.52265720 -4.60650507 3.52477950 9.04151806 +H 10.14141480 8.27988600 12.47282160 -1.46378401 -4.34634737 2.52755725 +H 12.80679440 9.36738940 8.70712580 0.65447981 -0.51909881 -0.14596700 +H 11.63009380 9.64763880 9.89578240 -1.32001872 -0.99829116 4.06169740 +H 10.52714940 8.90597840 7.86082060 -1.94873405 -4.48820617 -0.26519023 +H 11.24877420 10.19924020 7.00137640 0.04618203 -0.19024837 -0.30793450 +H 12.82674860 11.62044520 8.48856620 7.78741040 4.46880097 -12.81446093 +H 10.09982360 11.48974920 8.64231000 3.64730002 7.07061651 2.89207146 +O 10.37306900 9.02785780 12.04196160 0.40564514 4.55736733 -3.37833050 +O 12.42544080 11.37380880 9.14361380 -8.57294555 -5.72905794 13.03691751 +O 9.76540620 10.75645700 8.33994960 -3.41100583 -8.36568893 -3.28520457 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=5.0 energy=-139.64839284 stress="-0.0028794142918503384 3.567825123515871e-05 -9.467478680612639e-05 3.567825123515871e-05 -0.0014853390875293943 0.0003416578252943635 -9.467478680612639e-05 0.0003416578252943635 -0.0011686763467220356" free_energy=-139.64839284 pbc="T T T" +C 6.89949380 10.12814780 8.63440540 4.40181447 -3.13945314 -2.42877810 +C 7.88463480 11.09983920 8.15494440 0.42514189 1.10282372 -0.20473222 +C 5.71992780 10.65187940 9.07366680 -5.05262849 0.65688948 0.78691276 +C 11.45020340 9.43154080 9.75105040 3.57366463 2.92317181 2.04494804 +C 11.04615180 10.64392820 10.63054880 -0.62932458 -2.33293733 -0.89672912 +C 12.39258220 8.43153120 11.67362680 1.51305391 5.10455131 -0.16955582 +C 11.96552720 9.71692420 12.46188120 3.72378718 -4.16081739 1.83981220 +H 6.79963360 9.40026760 7.80931960 -0.35808767 -0.11343471 -0.09766610 +H 7.42057860 9.56600260 9.37891320 0.43906974 -0.82997016 1.19531245 +H 7.51835100 11.72680460 7.39860100 -1.35103958 1.11919035 -1.43105185 +H 8.18057820 11.79415500 8.89456420 0.12756544 1.08375642 1.84326579 +H 5.15817860 11.15468120 8.32293280 -0.60578417 0.63750140 -1.25050842 +H 5.01307680 9.93476260 9.46136500 -0.36631900 -0.76166176 0.28584835 +H 5.78710100 11.35945900 9.82047780 0.55376653 1.84826339 2.11310323 +H 9.35877380 9.85106300 8.00698700 0.37862196 -0.91988552 0.53062003 +H 11.72539620 9.74889500 8.76745160 0.27261360 0.29580584 -0.90699784 +H 10.70778300 8.76423400 9.72753980 -3.24878871 -3.07572909 -0.12819732 +H 11.69496560 7.73000360 11.72584900 -3.46314277 -3.45830958 0.29290031 +H 13.31615420 8.10369180 11.99632500 2.15570232 -1.04434120 1.17349146 +H 11.77626080 11.37137820 10.53507100 2.01010647 1.81674726 -0.03253426 +H 10.14978300 11.06102660 10.22386040 -1.19387102 0.34624833 0.10275177 +H 11.79425480 9.41080520 13.48230620 -0.28889518 -0.18673934 0.94571607 +H 12.78808680 10.38802600 12.50317360 1.53510191 1.02822225 -0.14910293 +O 9.05076400 10.64170620 7.57454040 1.39629970 -0.68716635 -1.35460514 +O 10.89720920 10.25105040 11.98500640 -5.38199876 2.58168043 -2.15011591 +O 12.64850400 8.83155840 10.35104540 -0.56642982 0.16559359 -1.95410746 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=5.0 energy=-139.51337997 stress="-0.0010817670520835503 0.000624056815596744 0.00027287120803304635 0.000624056815596744 -0.0017132702439693471 -0.0008331823487309747 0.00027287120803304635 -0.0008331823487309747 -0.0014623233353824258" free_energy=-139.51337997 pbc="T T T" +C 7.14873560 9.86526360 8.62614960 3.59500188 -0.00453005 0.79990125 +C 8.30352600 10.84217080 8.16489760 -1.71436588 -4.58994545 -4.20810256 +C 5.99720760 10.56626820 9.19019520 0.38996914 -0.61833229 0.52886010 +C 11.51120300 10.83777660 10.14873700 2.92227224 -5.29233480 1.80441067 +C 12.57886240 10.63399700 11.27024120 -8.53412988 2.39840707 1.74461125 +C 10.37247620 8.79133080 10.83838900 3.95243983 4.24495417 2.60023290 +C 11.43999780 8.70560880 11.99488400 -4.64927824 0.63374965 0.76398960 +H 6.92430160 9.24763060 7.81272260 -0.61575439 -0.97799872 -1.73674079 +H 7.65231560 9.14656840 9.33438100 -0.51132261 0.46924237 -0.01739000 +H 7.86909520 11.43985240 7.37406740 -0.02415379 0.56183059 -0.45614346 +H 8.59266920 11.41491700 8.90496720 1.69126457 3.15362326 4.13386585 +H 5.56924820 11.22275440 8.50414760 -0.97561789 1.38299469 -1.41088821 +H 5.27296180 9.87148700 9.51065860 -1.34567067 -0.99168668 0.44908621 +H 6.29097400 11.10776460 10.04437220 0.35558598 1.06383023 1.40354848 +H 9.95328820 9.79211980 8.20912340 2.31310924 -1.53727015 3.09290485 +H 11.98287460 11.19351680 9.32241780 1.30523910 1.04394602 -2.94497300 +H 10.76500500 11.43056120 10.41781820 -3.52986129 2.85592820 1.58501625 +H 9.59412800 9.40674420 11.16957000 -1.96610663 0.76341291 1.00239228 +H 10.07811040 7.90948420 10.51339420 -1.44840797 -4.39542646 -1.78538167 +H 13.32244180 10.12249200 10.98553280 5.93245311 -4.15133863 -2.33015677 +H 12.82315740 11.58275940 11.61003020 0.85731841 1.96220706 1.05044313 +H 10.91232420 8.31731820 12.88780460 0.24406456 -0.34037999 -0.08757207 +H 12.20412740 8.10483080 11.71847120 2.85423121 -2.35675801 -1.02508714 +O 9.43257400 10.14027020 7.54631400 -3.18344643 2.10249301 -2.64497087 +O 11.86482120 9.95649260 12.38474900 1.43678759 1.98440167 -0.34332638 +O 10.99161300 9.51001440 9.79764160 0.64837880 0.63498032 -1.96852993 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=5.0 energy=-139.83030061 stress="-0.0016802293923474034 0.00024176220959121861 -0.0006384074931072668 0.00024176220959121861 -0.0005678169736029144 -0.000699215813947296 -0.0006384074931072668 -0.000699215813947296 -0.002710069940873276" free_energy=-139.83030061 pbc="T T T" +C 7.46356200 10.13671860 8.67653420 1.67515999 1.73006614 0.17601466 +C 8.48400960 11.19495180 8.19361000 -1.83939384 -3.32982517 -2.02567711 +C 6.18045360 10.71433140 8.98439100 -2.70456261 -0.29074242 0.93403445 +C 11.96466400 8.34517700 10.57897320 5.33384157 3.88972082 5.90546894 +C 12.45628080 9.80399940 10.31624220 -4.17382747 -1.75341325 -1.60768667 +C 10.16978240 9.19642020 11.84778560 4.05659143 1.61910648 -0.05178661 +C 10.55374620 10.64073040 11.49926700 2.79736693 -4.30759861 0.92344546 +H 7.37947640 9.39883380 7.96409100 -0.10414704 -1.87505651 -2.09348634 +H 7.87395960 9.65588020 9.52120460 0.72047346 -0.73422742 1.48734548 +H 8.11640400 11.61024920 7.28165460 -0.72041610 0.73401957 -0.94225682 +H 8.58196760 11.92236240 8.86825220 0.33849817 3.34468185 3.11589243 +H 5.70285580 11.21849780 8.17605000 -0.37180927 0.48903348 -1.26532777 +H 5.40941860 9.99597480 9.34490620 0.35297524 -0.06145006 -0.14906837 +H 6.20168120 11.45106760 9.75019900 0.31819033 0.97754220 1.13177844 +H 10.23856260 10.58097480 8.61220880 1.30286584 -0.12708321 1.77157292 +H 12.85272640 7.73391040 10.73181940 0.28437547 -0.45941369 -0.26731882 +H 11.39112260 8.00169080 9.90169220 -4.33929530 -2.44564674 -5.32590923 +H 9.51056140 8.84757740 11.18145880 -2.83214276 -1.50644802 -2.98973048 +H 9.75686860 9.16328440 12.77265160 -1.27341127 -0.26687749 3.25532581 +H 13.12910620 10.15926460 10.99772000 1.94924014 0.88166562 2.22830621 +H 12.84705260 9.82442540 9.32781780 0.46723768 0.47017114 -1.19349512 +H 9.76862360 11.21875500 11.40738900 -4.42157112 3.13043457 -0.50861330 +H 11.19212120 11.02297640 12.24112160 1.00645521 0.72403250 1.77923607 +O 9.68465320 10.63838920 7.85541600 1.07996330 -0.84941222 -2.07361198 +O 11.24002660 10.66308580 10.31384260 1.98672016 -0.07534066 -2.69554321 +O 11.34164680 8.33924380 11.85985640 -0.88937814 0.09206107 0.48109096 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=5.0 energy=-140.31685285 stress="-0.00045001997322865946 -2.9508806573642897e-05 -0.0006423920538087032 -2.9508806573642897e-05 -0.0014911890418217743 0.0001339825941866596 -0.0006423920538087032 0.0001339825941866596 -0.0023050029703691457" free_energy=-140.31685285 pbc="T T T" +C 6.98793100 10.21144400 8.82402680 -0.80250419 3.79942001 2.51617581 +C 7.91307040 11.40681120 8.55509400 0.73678198 -2.05652151 1.26702668 +C 5.53092200 10.66492260 9.02598480 1.22901624 -1.07070487 -2.58601955 +C 10.79666280 9.12995240 11.77233440 -4.26946007 -3.23879128 -1.37980767 +C 11.88370980 9.84128700 12.16088700 5.49242872 2.28544370 0.89840924 +C 11.60604020 8.96082620 9.55926360 0.10901999 3.79903773 3.58805869 +C 12.82199020 9.76911840 10.03210000 -0.53818469 -0.00954755 -0.83389175 +H 7.07359840 9.55726540 8.08147860 0.30377389 -2.95829668 -3.46578676 +H 7.32465980 9.73196320 9.70854240 0.47603924 -0.69612200 1.26165410 +H 7.66040440 11.83225360 7.64921060 -0.56102633 1.12361288 -2.31220725 +H 7.77974600 12.15438300 9.31181380 -0.08125418 0.77864064 0.91303456 +H 5.15350520 11.14137260 8.11529520 -0.09102100 0.15643548 -0.18811264 +H 4.90330500 9.83466720 9.21566740 -0.88637258 -1.18492652 0.29221996 +H 5.43217900 11.32878520 9.79713780 -0.20467796 1.97551577 2.29934566 +H 9.53629260 10.59693920 9.19168440 1.49438539 -2.60514717 4.68847446 +H 9.88303540 9.39840760 12.27083480 -0.63117041 0.38270345 0.86947921 +H 10.88970860 8.05376760 11.91008080 0.37461842 -0.71588702 0.42484783 +H 11.78440720 7.98273480 9.64657260 0.74969965 -4.34926337 0.41904956 +H 11.36069380 9.20769800 8.61195620 -1.09433449 0.91889109 -3.35718458 +H 11.77483500 10.89884160 12.12557840 -0.49701708 1.51117934 -0.33056972 +H 12.19611840 9.65232660 13.14833700 0.30155812 -0.54508006 1.73538221 +H 13.69549740 9.47327160 9.46645740 0.59321490 -0.17655875 -0.31138729 +H 12.64391420 10.84400240 9.83995060 -0.08865090 0.11287001 -0.00517235 +O 9.29082980 11.01924940 8.44426580 -1.60059313 2.71418075 -4.64725213 +O 13.09491280 9.53819680 11.38429760 -0.45021544 -0.21315038 0.77974722 +O 10.47368700 9.31625600 10.42901240 -0.06405405 0.26206632 -2.53551352 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=5.0 energy=-139.77039696 stress="-0.0006854680225277696 0.00020172691063149987 -0.0006779149164326641 0.00020172691063149987 -0.0013245139720865413 0.00013976612633892206 -0.0006779149164326641 0.00013976612633892206 -0.0021832636705517456" free_energy=-139.77039696 pbc="T T T" +C 7.17154840 10.13692740 8.72101460 -2.91458783 4.31687523 -3.66599287 +C 8.04159540 11.31089140 8.18184100 1.80717330 -4.09413438 5.22559231 +C 5.73080140 10.61459100 9.04449760 2.97742687 1.17447926 -2.95219582 +C 11.22343200 10.73443940 11.42300760 -1.43494951 -2.04061250 -0.15737295 +C 12.64763000 10.32243560 11.49958640 -1.40613020 -0.63893832 2.46377375 +C 10.58437540 8.60587520 10.45119260 2.99530969 4.09449053 7.28133845 +C 11.98862900 8.23517180 10.63410480 3.10837571 -1.15784621 -0.14119370 +H 7.13070660 9.43857380 7.95563540 -0.10898880 -1.75235537 -1.77479708 +H 7.57444800 9.70589380 9.49707800 2.50644258 -2.19647035 4.57198869 +H 7.68120460 11.72246400 7.38185980 -2.31040917 2.33302505 -4.99334217 +H 8.09217420 12.02148900 8.95883100 -0.13686009 1.56651328 1.26987047 +H 5.27971080 11.11248500 8.18567120 -0.13403695 0.05676681 -0.34864426 +H 5.13792820 9.86824160 9.33630540 -2.55335073 -3.29373180 1.19144278 +H 5.77974340 11.30929840 9.79433740 0.02754777 2.08237497 2.27524884 +H 9.79954880 10.65011640 8.66570560 2.00461487 -0.99273003 3.90394393 +H 11.09951900 11.73791620 11.21291040 -0.18666504 2.51050567 -0.71456532 +H 10.63841080 10.54744100 12.34324000 0.38851132 -0.22705663 0.24424441 +H 10.06887060 8.34925080 11.38145740 -0.54041815 -0.39889657 0.25106171 +H 10.17459200 8.22286220 9.69521600 -3.43453062 -3.14358216 -6.38607147 +H 13.16970380 10.59950340 10.65155980 1.41804144 0.72423114 -2.19774148 +H 13.07503860 10.75436340 12.39982600 0.44945264 0.43792627 0.24911785 +H 12.13944100 7.14959180 10.85093860 -0.25732274 0.45347381 0.03599226 +H 12.59817780 8.42722180 9.70785080 -0.43501744 0.02621744 0.22959146 +O 9.34744020 10.87370080 7.91430640 -1.13727350 0.80259206 -4.67671595 +O 12.69605520 8.93474440 11.72503880 -0.68774791 -1.48642255 -0.73705993 +O 10.51739880 10.03480360 10.34935480 -0.00460751 0.84330537 -0.44751392 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=5.0 energy=-140.4359461 stress="-0.0009999607279252594 0.0003796209244997617 -0.000893065484431765 0.0003796209244997617 -0.0004377366645443938 0.0001404426310300583 -0.000893065484431765 0.0001404426310300583 -0.0016970539918641162" free_energy=-140.4359461 pbc="T T T" +C 7.34615340 10.14085740 8.77946360 -0.68996665 3.88951528 0.32707379 +C 8.41987100 11.25257580 8.47762640 -2.67981992 0.21700967 1.25642003 +C 5.89271600 10.75832620 8.89707800 3.18572548 -2.33478011 4.87970280 +C 12.46477320 10.03867760 10.26382700 -0.69541969 2.81434226 -0.31182331 +C 12.22476360 8.62858820 10.06441360 -4.43921681 1.30151955 2.00508528 +C 10.68010140 10.23756220 11.82273980 -2.12930982 -1.20447701 -3.64126259 +C 10.37911560 8.73411360 11.58705820 1.81128827 1.85004771 -0.06962875 +H 7.39004900 9.43439760 8.03377140 0.07621452 -1.89636828 -2.02803740 +H 7.62954260 9.70470440 9.68413960 0.34742021 -1.07712637 1.85055978 +H 8.04409520 11.77389540 7.61777340 0.03092713 0.46565710 -1.15794965 +H 8.35154140 12.03074080 9.28136740 0.16247881 -0.31782941 0.00485587 +H 5.59901920 11.21384080 8.07806060 -1.54129512 2.36209350 -4.25661936 +H 5.23911420 9.95482260 9.17253540 -0.81508930 -0.68163591 -0.06741230 +H 5.84973340 11.43818040 9.77998840 0.10567869 0.02012974 -0.49858983 +H 10.13688160 10.81457640 9.05145140 3.15748088 0.13938443 5.13897477 +H 12.82891440 10.57560040 9.39445500 0.26661390 -0.09159201 -0.69074549 +H 13.14954880 10.25624500 11.03851900 1.25547916 -0.03482932 1.31429758 +H 11.28938240 10.37479200 12.62241040 2.18625781 0.49012278 2.67242360 +H 9.74467720 10.74958380 11.94087720 -0.72833161 0.61779081 0.29262497 +H 11.56197560 8.51325920 9.24823200 -1.01664949 -0.39404060 -1.42339257 +H 13.06505520 8.14037780 9.90437180 4.17665849 -2.70068945 -0.63458294 +H 10.00229300 8.28431740 12.46732540 -0.48740671 -0.69511249 1.22442308 +H 9.70152900 8.61398420 10.78736820 -1.40951448 -0.02198137 -1.24904787 +O 9.68374560 10.78901180 8.28803160 -1.32908281 -0.77654889 -5.43884089 +O 11.58030120 8.08501160 11.24997440 1.24254227 -1.05872720 -0.04282374 +O 11.26271620 10.80930720 10.60730820 -0.04366321 -0.88187441 0.54431514 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=5.0 energy=-139.38854929 stress="-0.0004914826241858492 -0.00021519940156650177 -0.0006197324546554761 -0.00021519940156650177 -0.002211912759175371 -2.3970153790425354e-05 -0.0006197324546554761 -2.3970153790425354e-05 -0.0016076529994014503" free_energy=-139.38854929 pbc="T T T" +C 7.07647180 10.05092840 8.63187480 -0.84668703 4.48721489 -2.20918590 +C 8.05802240 11.15811860 8.15550460 0.07691263 -5.13169933 -1.84818209 +C 5.76502820 10.64355760 9.02631940 0.92789153 2.47959243 -0.05290151 +C 11.75305680 10.66798640 10.13517540 -1.08880721 -5.73996316 2.44571463 +C 10.53360120 10.41380500 11.08135940 2.80695759 -2.21585185 -3.90740489 +C 12.77264260 8.79122460 11.22279260 0.19619396 0.56300340 -0.41873326 +C 11.59339200 8.49664140 12.11229040 0.50532250 9.64272050 -2.29361295 +H 6.92670420 9.40251560 7.84874660 -0.26986726 -1.80951273 -2.18884672 +H 7.48425260 9.55080480 9.37967440 2.04807994 -2.44918793 3.79681735 +H 7.63785360 11.67953760 7.35366800 -0.70211766 1.02149278 -1.56320482 +H 8.25670500 11.78099800 8.90732680 1.06609705 2.83771014 3.35027017 +H 5.24854900 11.16537100 8.22693380 -0.01575171 0.22367197 -0.62171157 +H 5.10106620 9.95528040 9.37131700 -2.08038030 -2.43600304 1.12704745 +H 5.84969960 11.38854140 9.83359840 0.21367987 0.05119639 0.07988405 +H 9.52528040 9.84430640 8.17419820 1.00927506 -3.10887655 2.60443568 +H 11.86471520 11.61671100 9.91424540 0.83987877 5.04529391 -1.10732998 +H 11.62385780 10.05912960 9.24612480 -0.24925975 -0.15343148 -0.74999484 +H 12.72874900 8.18381580 10.33933440 -0.25013508 -0.69121585 -1.03488771 +H 13.70001360 8.54423640 11.69471660 0.92810778 -0.16740783 0.65640293 +H 10.61834480 10.97296720 11.87979340 0.53699608 3.31278454 4.61165109 +H 9.67992920 10.63619080 10.57162960 -2.78790885 0.90762559 -1.52922306 +H 11.47484360 7.57855360 12.32114180 -1.31101873 -7.00569641 1.39223502 +H 11.72686700 9.14157280 13.00019060 -0.07260835 -0.35834003 0.40454394 +O 9.27775140 10.52969940 7.63602160 -1.43501521 3.80705417 -2.47552421 +O 10.41537680 9.08128980 11.40463660 -0.03145958 -3.12556344 0.92738159 +O 12.92628380 10.17045000 10.80377300 -0.01437603 0.01338892 0.60435960 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=5.0 energy=-140.58224789 stress="-0.0011827962943647017 0.00010245382929007974 -0.0002599836650918131 0.00010245382929007974 -0.000825278744449396 -0.0002524668034402016 -0.0002599836650918131 -0.0002524668034402016 -0.0020126858163676434" free_energy=-140.58224789 pbc="T T T" +C 6.97376380 10.05878240 8.89135880 1.00521255 1.83535373 0.10638834 +C 8.12996980 11.06561380 8.61121840 -1.51233141 -2.84659994 -0.49648083 +C 5.62813640 10.68819540 8.98112460 0.66272236 0.84576036 -0.08487226 +C 12.51860360 10.48877700 10.16099120 0.70096863 1.03009070 4.21832380 +C 11.41368880 10.91575440 11.16548060 2.43308777 2.80322862 -2.18680254 +C 11.85267680 8.27635320 10.57923720 4.99637445 -1.28716675 -1.34385772 +C 10.86420920 8.67050140 11.44646060 -3.93622201 2.41615184 2.23320776 +H 7.01668960 9.31084460 8.16856300 0.02676962 -1.45568910 -1.81219463 +H 7.23578720 9.55760060 9.77731400 0.30042817 -0.78607503 1.82731208 +H 7.98457180 11.45380940 7.65805860 -0.56063618 1.18353966 -2.07182318 +H 8.11123640 11.82391520 9.29745540 -0.12865979 2.41358196 2.20058959 +H 5.39068740 11.20691180 8.06602880 -0.27903976 0.35746252 -0.68434713 +H 4.87004420 9.98293520 9.17293900 -1.23713045 -1.08075626 0.29670529 +H 5.61674620 11.42628160 9.77048140 -0.14610462 0.48707158 0.54550456 +H 9.65172140 10.19217780 9.42004040 0.18399517 -0.15449466 0.74056416 +H 13.38823700 11.13985520 10.24874380 0.17134644 0.40669378 -0.11595426 +H 12.15784900 10.47843780 9.22411940 -1.51279254 0.09872402 -3.92209370 +H 11.52822780 8.18223800 9.59871740 -0.99528021 -0.18776895 -2.44646161 +H 12.30151320 7.28441560 10.83087420 -0.14675464 0.45665106 0.14826246 +H 11.83102200 11.02951400 12.12651900 0.95388517 0.15462840 1.77837620 +H 11.03428860 11.90371300 10.85887480 -0.11646655 0.13535721 -0.01397089 +H 9.96478120 8.07012580 11.43848340 -0.53834296 -0.39760972 -0.39997227 +H 11.14740920 8.68802900 12.46422320 0.80116435 0.06277651 1.62180684 +O 9.36034300 10.45640580 8.53683380 1.66394144 -0.78810687 -0.55934802 +O 10.39880780 10.06466260 11.16105920 -3.01412260 -3.52135557 -0.14205209 +O 12.97311040 9.23480240 10.54374700 0.22398759 -2.18144910 0.56319005 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=5.0 energy=-140.17187112 stress="-0.0014502170421384793 -0.00013525656733887103 0.0005192894960510462 -0.00013525656733887103 -0.0010270927990313115 -0.0006942119586320206 0.0005192894960510462 -0.0006942119586320206 -0.0012183577732056243" free_energy=-140.17187112 pbc="T T T" +C 7.24814360 10.40366540 8.73882700 -2.82221345 -0.68412480 0.38581372 +C 8.02483700 11.60130580 8.38268260 0.01904230 -2.40728998 -3.56450106 +C 5.72070480 10.73480200 9.05775460 1.71709445 -3.00348198 -5.39236329 +C 11.33300240 8.02819360 11.32616460 -0.62607412 0.93280192 -2.32900929 +C 10.71735040 8.71673040 10.08519500 4.41266422 2.05548374 2.34648086 +C 12.45888600 9.93876540 11.96521180 5.23722235 -0.71209590 -6.30164185 +C 11.97727900 10.64791020 10.66135380 -0.31714098 -0.89417970 3.35734234 +H 7.30629360 9.59882200 7.99215160 -0.02256206 0.25919275 -0.37876361 +H 7.61784760 9.93994400 9.61763320 0.83146836 -0.46996894 1.39752087 +H 7.62323560 11.99369340 7.44252800 -0.25871853 0.39451096 -0.15211876 +H 7.96028940 12.30662240 9.08657660 -0.27340241 3.17516848 3.14705510 +H 5.27234920 11.08853940 8.09182720 0.09521158 0.15297494 0.61921499 +H 5.17705260 9.83601920 9.27167900 -0.35767136 -0.76707507 0.48100972 +H 5.61653360 11.40997720 9.76503700 -0.53764718 3.45276850 3.62981902 +H 9.78862920 10.94414760 8.83942740 0.80485770 -0.53965861 1.43309465 +H 11.39516260 7.00564340 11.12692560 0.49542322 -2.12696474 -0.40627585 +H 10.64592720 8.12740860 12.09418160 -1.68643869 0.41232617 2.22491113 +H 11.89410260 10.11366500 12.73642740 -3.49115350 1.01987783 4.64161446 +H 13.52957920 10.24346820 12.10750480 -0.68168606 0.00779729 0.38736238 +H 11.34687620 8.53601160 9.24542740 0.78118594 -0.25522540 -1.17412966 +H 9.78528240 8.42864000 9.88139380 -4.10852132 -1.00685052 -0.67799252 +H 11.84343780 11.66791660 10.86401420 -0.09234151 1.98601037 0.26899209 +H 12.61580600 10.52279540 9.86549840 2.23345039 -0.43590152 -1.99317162 +O 9.34205840 11.27144320 8.06852200 0.84662218 0.43025898 -1.54582376 +O 10.73643900 10.16931180 10.34188900 -3.02414773 -1.34650975 -1.03445754 +O 12.57558280 8.53329420 11.65531240 0.82547619 0.37015500 0.63001748 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1,4-dioxane perturbation=5.0 energy=-139.63847982 stress="-0.001563159534027823 0.000486127746397334 -0.00020867810431103256 0.000486127746397334 -0.0015613326193406405 -0.00012301349766393995 -0.00020867810431103256 -0.00012301349766393995 -0.002011981237368459" free_energy=-139.63847982 pbc="T T T" +C 6.78193380 10.18887500 8.63008700 0.78173352 0.77802884 -2.92203097 +C 7.79123520 11.27782540 8.15044300 -3.07052027 -1.13557242 0.24276433 +C 5.47757540 10.71655720 9.10796440 2.88787336 -2.86967616 1.88478672 +C 13.03644700 10.17222440 11.43430980 0.25260235 -1.21835485 2.64184128 +C 12.10475840 9.54313440 12.48123320 2.07807609 -1.38323384 -4.55073323 +C 11.58831840 9.39858120 9.75944300 3.59446751 2.61516166 -3.35305369 +C 10.74558400 8.81495340 10.68567820 -0.54617210 -2.31217350 4.67606959 +H 6.67444600 9.51074460 7.77050980 -0.31119544 -0.07068917 -0.21480291 +H 7.29625500 9.60705040 9.31160500 1.02719151 -1.40345599 2.17024373 +H 7.29431920 11.87337240 7.43109260 -0.80082824 0.91145366 -1.16692113 +H 7.95441640 11.89679060 8.95643180 0.66168310 1.87280086 2.40711748 +H 4.99574140 11.21396740 8.42408200 -2.82623596 2.88522858 -4.04519223 +H 4.89624840 9.92070940 9.45292380 -1.35316998 -1.54090581 0.53323991 +H 5.63138340 11.31172260 9.92900760 0.35392514 1.91554202 2.30549661 +H 9.48081760 10.42180620 8.21054660 0.89218319 -0.64248316 0.87916368 +H 14.06436280 10.14239660 11.75950540 0.75518013 0.04068725 0.36325670 +H 12.75085440 11.14452540 11.28036900 -0.81962321 3.28104000 -0.14064144 +H 11.28994020 10.44454240 9.48717340 -0.08217803 -0.17294390 0.22775117 +H 11.64579880 8.86228960 8.78201540 0.10646695 -0.01426915 0.51792619 +H 12.43377500 8.56583580 12.66339120 1.07869999 -2.10035224 0.60362193 +H 12.09219420 10.05545840 13.30626520 0.00585346 3.14302428 5.03493180 +H 9.73281580 8.81393320 10.42130840 -1.92806652 0.31050873 -0.44461460 +H 10.98941420 7.73994100 10.87398940 0.16727617 0.20510449 -0.12373311 +O 8.92856300 10.85116740 7.57292480 1.78287431 -0.70913418 -2.07370920 +O 10.84504420 9.48291740 12.01079620 -3.73206480 -0.07053942 -2.05113546 +O 12.97894620 9.51525420 10.26476100 -0.95603223 -2.31479657 -3.40164317 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=5.0 energy=-142.02737262 stress="-0.0006799882958322095 0.00021805369362184118 -0.0006839812513634203 0.00021805369362184118 -0.0015010327131094786 -0.00017734882428762502 -0.0006839812513634203 -0.00017734882428762502 -0.0015506461633171774" free_energy=-142.02737262 pbc="T T T" +C 9.20001860 10.85370840 12.44363740 3.55637637 -1.43978697 0.17160820 +C 10.48478840 11.54957140 11.79565760 -3.97029442 0.70628163 -0.12743226 +C 7.95159320 11.60481280 12.40507960 0.58662683 0.74364706 -0.02099715 +C 9.95951900 9.23716080 8.18579840 -0.60403254 0.78934252 2.35062175 +C 9.49863560 8.34258960 9.38651580 -3.04309209 -0.92973996 -4.91738100 +C 11.39535620 9.10248120 7.79338920 0.02976558 -0.31520627 1.83158909 +C 7.97867420 8.45516580 9.70747100 4.12326326 1.07052580 -1.73107859 +H 9.15968840 9.87868320 11.94157540 -0.40029004 -0.15117010 -0.15595545 +H 9.52281940 10.58400620 13.47506220 -0.29253751 0.16402649 -0.00707002 +H 10.16105220 11.85412340 10.79917620 0.10642497 -0.03810639 -0.59794935 +H 10.58553420 12.47156180 12.31945740 0.53517655 1.32980142 0.85489253 +H 7.68105500 11.81335080 11.40762680 -0.51878472 0.45921615 -1.60351334 +H 7.18100820 11.04413160 12.82509620 -1.68426083 -1.06413793 0.92017078 +H 8.02065280 12.53304460 12.93586640 0.03271889 0.91333658 0.48909080 +H 11.91644580 10.60292240 12.54069800 1.00635615 -0.72054021 2.34498255 +H 9.34128420 9.05552600 7.36537440 -1.26622383 -0.52933507 -1.76951772 +H 9.72024020 10.28552520 8.47731700 0.27047361 -0.03448559 -0.05828089 +H 10.03523380 8.54175520 10.18337640 2.89938272 1.07698007 4.26846307 +H 9.68395360 7.30513140 9.09006020 0.19251745 -0.34922875 0.07224673 +H 11.98836980 9.27543360 8.71188120 0.30299520 0.10436333 0.02358400 +H 11.56707060 8.06482580 7.54744660 0.32464055 -0.60611367 -0.59116041 +H 7.75230660 9.42240940 9.94945760 -0.68290277 2.93860865 0.83406385 +H 7.39985660 8.21338300 8.91148260 -1.82015035 -0.93717426 -2.85812381 +H 7.72764640 7.86868300 10.46548660 -1.07602718 -2.78568982 3.63216689 +H 11.72145420 10.78711140 6.98462580 -0.38498015 4.25349984 1.20148677 +O 11.61642840 10.82617240 11.69205060 1.03309233 -0.92502284 -2.28049480 +O 11.79701840 9.91992200 6.74755380 0.74376595 -3.72389172 -2.27601222 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=5.0 energy=-140.98059169 stress="-0.0015381107226302626 -0.0001744316739938788 -8.820429543494185e-05 -0.0001744316739938788 -0.002273549097340567 -0.00028412564762847405 -8.820429543494185e-05 -0.00028412564762847405 -0.0019377398968971398" free_energy=-140.98059169 pbc="T T T" +C 9.06893500 10.71575240 12.28688320 -1.49565137 4.46064110 -4.84979660 +C 10.21524000 11.66673880 11.77492480 -1.22876023 -3.31981844 6.83807164 +C 7.69893540 11.46030040 12.20820300 3.09487612 -0.64462555 -0.38245843 +C 10.51264240 9.09915060 8.02824040 -4.95488136 -5.16888531 2.47503003 +C 8.97063620 9.39352380 8.01622640 3.10767084 2.42025440 -2.82459732 +C 10.89837940 8.44700340 9.37986760 -1.38540486 2.27900008 -0.82147117 +C 8.52935460 9.84393260 6.58454600 1.62070071 3.59935215 4.36604960 +H 9.03917740 9.93994400 11.59774580 -0.06116195 -1.97278145 -1.39848906 +H 9.23409880 10.35071780 13.18288200 1.09043401 -1.67255448 4.82125451 +H 10.07633200 12.01443740 10.89026220 -1.28976223 2.23982821 -6.02222979 +H 10.27684020 12.45363260 12.47951240 -0.12987076 1.69484542 0.92712384 +H 7.52412680 11.85525640 11.24884160 -0.20580926 0.44365687 -1.69810672 +H 6.92067460 10.85468380 12.46278500 -2.42797767 -1.91949175 0.80526379 +H 7.71948600 12.27295240 12.84821640 -0.06727653 1.94265376 1.67726951 +H 11.64428880 10.59164300 12.55690300 0.40265135 -1.08234351 2.59311864 +H 10.69362560 8.37303980 7.27356520 0.43240189 -0.87900114 -1.05473299 +H 11.04826920 9.88394120 7.84976080 3.25761350 5.12371370 -0.99583689 +H 8.81416760 10.18396920 8.70652180 -0.46596657 1.09331611 0.90709682 +H 8.42180340 8.59694960 8.31304940 -1.75021513 -2.92218941 1.04588897 +H 10.61359860 9.12132000 10.19031460 -0.47332950 0.25821740 0.37267834 +H 10.41354240 7.51762780 9.53273540 -0.93635982 -1.23005415 0.02049418 +H 9.11123120 10.73589500 6.27239860 0.02871943 -0.29852462 0.02751953 +H 8.63657940 9.13158900 5.92365780 0.62225699 -3.96813564 -3.64499275 +H 7.54715460 10.16570260 6.62851260 -2.47054183 0.62857898 -0.09267013 +H 12.71894200 8.95146780 9.65639520 1.54021209 2.70792624 0.70705446 +O 11.40166900 11.00167940 11.76819200 2.33074967 -0.17280974 -3.32530187 +O 12.22161340 8.20734580 9.45572180 1.81468245 -3.64076924 -0.47323014 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=5.0 energy=-141.14388924 stress="-0.0014644118504416016 -0.0005922638288943381 0.00014230633317202876 -0.0005922638288943381 -0.0013420731597783156 0.0008575691107725345 0.00014230633317202876 0.0008575691107725345 -0.0016726724602072038" free_energy=-141.14388924 pbc="T T T" +C 9.10060940 10.65897400 12.44227380 1.05304769 0.37327917 0.60649564 +C 10.33043260 11.57727300 12.17321580 -1.15127283 -3.74927679 -0.79362856 +C 7.76849260 11.36094500 12.41031760 4.09073404 3.26078267 -0.23837355 +C 9.92213540 9.02371020 7.97761380 -0.58382825 -0.48070521 0.59654535 +C 11.20057620 8.28896840 7.86427500 2.21368525 -1.24804644 -0.58845124 +C 10.04569920 10.27201040 8.84619200 -4.36071634 -0.10554808 -3.96691558 +C 11.21271980 6.97028060 7.01925700 -3.57947433 2.97581437 2.78239508 +H 9.13401500 9.84507600 11.74239580 0.03081027 -0.63211532 -0.77103247 +H 9.27528100 10.18849620 13.41084580 -0.06469577 -0.20103732 0.53831887 +H 10.19912260 11.98113460 11.23180560 -0.37824828 1.30283199 -2.27231848 +H 10.38955300 12.31301120 12.86195280 0.21040947 2.75754166 2.64275284 +H 7.66121280 11.82815980 11.45512120 -0.35368052 0.39359755 -1.06703875 +H 7.00840760 10.76795900 12.60051460 -3.93739824 -3.06071265 0.99702707 +H 7.79074460 12.19158200 13.12886780 -0.21976673 0.04033855 0.21857141 +H 11.74854160 10.44099920 12.89249540 0.19003346 -0.39224103 0.80914721 +H 9.54534280 9.21517380 6.98223580 -0.31255177 0.61062812 -0.53515331 +H 9.18467840 8.33803300 8.42099560 -0.23889218 -0.07364569 0.21063963 +H 11.59619660 8.02169360 8.84312560 0.01144550 -0.02627626 0.60926317 +H 12.00324620 8.92709940 7.44557620 -0.16101971 0.19811592 -0.05787054 +H 10.44730320 10.06610840 9.73270980 1.63313529 -0.84464263 4.09403277 +H 10.64185460 10.94246220 8.30993200 1.05188427 1.58448009 -0.69538724 +H 10.48453720 6.30267760 7.42220880 -0.79389627 -0.85022953 0.50419447 +H 10.90310120 7.18871540 6.07427940 -0.87889115 0.63448122 -3.14672979 +H 12.08093440 6.50766060 6.99323880 4.54821867 -2.10348683 0.01623118 +H 8.16720320 10.39174360 9.26571380 -9.78821437 -9.94680071 5.80888047 +O 11.54240220 10.85782060 12.05755500 0.49223355 -0.08856829 -0.65158891 +O 8.69997200 10.91754240 8.95562760 11.27690929 9.67144150 -5.65000675 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=5.0 energy=-141.63541054 stress="-0.0010662532693474192 -0.0002710356488557245 0.0004497562694680909 -0.0002710356488557245 -0.0016372100778066728 -0.0005172772522333888 0.0004497562694680909 -0.0005172772522333888 -0.002283790165514316" free_energy=-141.63541054 pbc="T T T" +C 9.17482720 10.57213920 12.22715080 -0.03157533 4.93394143 1.70332715 +C 10.39479040 11.49805760 11.90405380 -3.81569140 0.08911486 -0.55753646 +C 7.83527560 11.38827720 12.28087140 3.02531344 -2.54509093 1.10050660 +C 10.20313560 9.04611780 8.61477840 1.06699273 1.70614271 -3.12471766 +C 11.06975880 8.34151020 7.55887520 -0.03293341 -1.63934382 3.03645489 +C 9.13136180 9.97239760 7.99355320 3.07017095 -1.91965336 -1.57594396 +C 12.19940420 7.43589920 8.14908920 -5.24594869 1.42591041 2.17375065 +H 9.11330860 9.85738100 11.54374780 -0.26715456 -3.36512011 -3.26172068 +H 9.37285400 10.13366020 13.16883180 0.12988051 -0.73182512 1.45772866 +H 10.15168120 12.06613860 10.99704420 0.00292888 0.14461568 -0.39286411 +H 10.46680420 12.23364260 12.65736580 0.15351985 1.30351408 1.48433910 +H 7.60684000 11.81752980 11.39515880 -0.79737426 1.49621156 -3.11317959 +H 7.08793020 10.73733440 12.57350200 -1.99547178 -1.62748455 0.36933869 +H 7.86648500 12.08225340 13.03923300 0.29329065 2.13805440 1.83737917 +H 11.76517920 10.31091720 12.41758700 0.53763162 -1.10473157 1.49505324 +H 9.73487760 8.36531240 9.18611600 -1.87937898 -2.73451241 2.31839716 +H 10.82354140 9.62643780 9.25222020 0.88750154 0.83300036 0.87944875 +H 11.51107760 9.03965380 6.97696520 1.59270545 2.63185326 -2.16836580 +H 10.46212120 7.76495560 6.92592580 -1.16416669 -1.08710604 -1.09140641 +H 9.62417500 10.65838200 7.31811440 0.57779675 0.65096055 -0.69165111 +H 8.49365320 9.38317780 7.37641220 -0.86638566 -0.80539018 -0.76324951 +H 12.77100580 8.00615580 8.77937920 1.86345329 1.65902379 1.69380732 +H 11.73134360 6.68980840 8.79531480 -0.04039818 -0.45216475 0.01649907 +H 12.75001120 7.01214320 7.45754920 2.86972826 -2.30251986 -3.71020877 +H 8.89056660 11.18574800 9.46201560 -0.10510811 -0.26326639 -0.27177167 +O 11.53271260 10.84440940 11.68260560 2.75893806 -0.73862561 -2.10876508 +O 8.37303560 10.59311960 8.87654260 -2.58826492 2.30449162 3.26535037 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=5.0 energy=-141.48725872 stress="-0.000885339469809345 5.4013096232043086e-05 -0.00019177386937938273 5.4013096232043086e-05 -0.0008894537228289083 0.0007855777157524231 -0.00019177386937938273 0.0007855777157524231 -0.0030913889802778975" free_energy=-141.48725872 pbc="T T T" +C 9.03281800 10.57359420 12.25018540 1.07478390 2.04449914 -0.76544636 +C 10.25746640 11.55862060 12.22284180 -0.94666872 -6.09836233 -7.96551848 +C 7.72321460 11.31994840 12.29218460 0.85692489 -0.97414851 0.25661555 +C 10.61301040 9.04746320 8.21437700 0.72425308 2.05969467 -2.08258310 +C 9.52097440 8.37616240 7.54097960 -0.65329978 -2.44445718 -1.99171799 +C 10.34272780 10.51915900 8.48408020 1.91492269 -2.17084245 2.78270330 +C 9.77988900 6.87610100 7.12073500 -3.64296380 1.38685484 4.14175446 +H 9.09526200 9.89253860 11.41200180 0.04663602 -0.15139788 -0.66292762 +H 9.15576320 9.98641760 13.09239360 0.12801670 -1.53570715 2.20592187 +H 10.11692720 12.18508340 11.34032960 0.11798210 0.42771657 -0.07320329 +H 10.34275360 12.07205060 13.00121600 0.86738439 4.43841309 7.01910937 +H 7.58705320 11.82524240 11.38835720 -0.32247443 1.19120762 -1.71646647 +H 6.92054600 10.63276800 12.37689500 -1.14823413 -0.84431283 0.25723114 +H 7.67265360 12.01419780 13.09425220 -0.06460035 0.84160147 1.00828550 +H 11.63571880 10.19028160 12.50128220 1.00791764 -4.70335034 4.64822795 +H 10.81915840 8.56548160 9.07792460 0.83410682 -1.64088190 3.36180062 +H 11.51555500 8.96345340 7.60807000 0.44972463 0.12354896 -0.25206548 +H 9.22774160 8.85644460 6.63592240 0.00505727 0.92884625 -1.25621892 +H 8.61305100 8.41206900 8.07095560 -1.45333738 -0.07538533 1.38584891 +H 10.13085000 10.99460740 7.63798600 -0.97229884 2.12421518 -3.96734204 +H 9.49575860 10.59901260 9.11513080 -1.41219534 0.15172600 1.06943316 +H 10.56775760 6.79648860 6.53598920 4.02661583 -0.45082505 -2.95865437 +H 9.92554400 6.30569520 8.05028380 0.28174258 -0.19876164 -0.03061285 +H 8.91057160 6.43208600 6.65891520 -0.53282869 -0.07566668 -0.44647457 +H 11.59255640 10.91407360 9.88604700 0.78298639 -1.50799033 4.56792492 +O 11.49765300 10.81235080 11.89787040 -1.64164294 5.34752235 -4.25581421 +O 11.45073420 11.19721220 9.04236300 -0.32851052 1.80624344 -4.27981102 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=5.0 energy=-142.03201816 stress="-0.001080375526348462 0.00014150084769480617 0.0003187984104679803 0.00014150084769480617 -0.0016458005539260457 0.0002261126677900904 0.0003187984104679803 0.0002261126677900904 -0.0018501544283675022" free_energy=-142.03201816 pbc="T T T" +C 9.00336880 10.82148120 12.60095300 1.34360701 1.97246947 1.70100215 +C 10.21093440 11.74553540 12.26427880 0.34827686 -3.72333468 3.46628707 +C 7.70471840 11.42803480 12.25520580 -0.74563236 0.18002791 2.16293517 +C 10.60400700 8.77843060 8.05785780 -3.50681999 -0.02550557 3.21147001 +C 9.31877120 8.84556480 7.34838680 -2.16804114 -1.09142244 -1.99594401 +C 10.57367580 9.67900640 9.26514020 2.15556799 -1.60680597 -0.28163065 +C 9.21602680 7.91403660 6.08004860 0.09534537 2.00903629 2.48626154 +H 9.15883300 9.94274440 12.10616060 0.34227271 -2.78395126 -1.72149202 +H 9.06226880 10.53541120 13.66422760 0.01952858 0.22083252 0.08119806 +H 10.13424760 12.09227760 11.33447680 -0.26137298 1.45523246 -4.37157301 +H 10.17360480 12.55016980 12.91977560 0.09205679 1.87505023 1.43006344 +H 7.63974880 11.64714780 11.25672260 -0.14016661 0.67769245 -2.98970613 +H 6.86659420 10.77940420 12.47480000 -0.45327515 -0.42282102 0.24158626 +H 7.52306480 12.36304800 12.79391400 -0.00782906 0.22884039 0.19676277 +H 11.63068900 10.52667140 11.80334420 0.79414182 -3.05809226 -3.76825714 +H 10.73931900 7.80033100 8.40129580 0.49790282 -1.98434000 0.64598290 +H 11.34602300 9.01706840 7.46303780 4.10950804 1.32587490 -3.23623899 +H 9.08425540 9.83176440 6.99684800 0.02873900 1.13817708 -0.22550246 +H 8.44144760 8.59037020 7.96204460 0.17800406 -0.09657164 0.46382425 +H 10.44579920 10.65837320 8.99900280 -0.38805183 3.07350185 -1.05315993 +H 9.79901600 9.45819080 9.90993580 -2.06112313 -0.85261888 1.45738806 +H 9.97375040 8.15199880 5.42548160 1.99630044 0.69488410 -1.84218644 +H 9.36974140 6.94094220 6.36932680 0.32370761 -2.77537044 0.79570593 +H 8.30776820 7.97304000 5.56905560 -1.84468373 0.31116542 -0.76966476 +H 12.51373520 9.82947100 9.57911900 0.47526867 0.17053259 -0.30943025 +O 11.48521380 11.08923400 12.49228860 -1.32713889 3.40564321 3.63340777 +O 11.73922800 9.57517920 10.08892300 0.10390709 -0.31812674 0.59091043 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=5.0 energy=-141.89789896 stress="-0.00018462598702276607 0.0001858416519967235 0.00027286544712012316 0.0001858416519967235 -0.0008073362469576738 0.00043798942069795554 0.00027286544712012316 0.00043798942069795554 -0.0024468032232567204" free_energy=-141.89789896 pbc="T T T" +C 9.12095840 10.64618020 12.27449440 -0.28004344 2.12760944 -2.44880007 +C 10.27063100 11.67731240 12.17259520 0.27335738 -3.69611483 -2.94896660 +C 7.74356320 11.32217780 12.10860060 3.39385334 1.60074524 -0.47826376 +C 10.37268180 8.74536920 8.15778200 -1.25776144 2.60718471 2.12683173 +C 8.83998960 8.99428220 8.25407640 1.50755131 -2.97873359 -2.30729777 +C 11.15059300 10.03279780 8.60795620 1.35951143 -5.06981150 1.24529041 +C 8.08610860 7.77547320 7.59994880 -0.19311393 1.15999260 5.47283006 +H 9.24398900 9.89828980 11.49460460 0.18921865 -0.29204892 -0.32696642 +H 9.17655020 10.16351540 13.17600040 0.13481685 -1.42043212 2.69393584 +H 10.21194220 12.17951060 11.20699240 -0.05059199 0.26474446 -0.25406173 +H 10.20602620 12.35878960 12.90973820 -0.12738607 2.67650112 2.95014562 +H 7.67242500 11.81306100 11.14600580 -0.00956579 0.22008467 -0.58407289 +H 6.98931900 10.66733560 12.18824220 -3.01303857 -2.67449663 0.33827332 +H 7.61936900 12.08242900 12.84651680 -0.21379283 0.83663269 0.86562362 +H 11.66874500 10.56217620 12.90412480 0.66403619 -2.75690551 4.61165472 +H 10.62098560 7.93065900 8.79993020 0.48743551 -0.82648990 0.71404781 +H 10.66369940 8.49933180 7.18805720 0.42312701 -0.50610634 -2.12706259 +H 8.61223160 9.80752180 7.65185060 -0.52288002 2.14389298 -1.21220927 +H 8.53101920 9.21061900 9.23134720 -0.57501959 0.09203659 1.76874424 +H 10.87315280 10.83494160 8.07871460 -1.06498843 3.41184606 -2.36489924 +H 10.98964340 10.18962780 9.64272800 -0.48769032 0.40357513 1.35971767 +H 8.34440720 7.55039880 6.65956220 1.13181694 -0.64754705 -3.76192610 +H 8.25028500 6.91259760 8.26305780 0.21451891 -0.29778543 -0.22089241 +H 7.04208420 7.95303680 7.71241100 -1.32242343 0.20121692 -0.35375466 +H 12.78761460 9.58120300 7.70252160 1.06636496 -0.84109698 -3.72387760 +O 11.56643080 11.01702720 12.14424740 -0.98596572 3.09717004 -4.42517214 +O 12.56524900 9.77809940 8.56188100 -0.74134688 1.16433613 3.39112820 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=5.0 energy=-140.48349562 stress="-0.00034838632192828466 0.0007271901080532857 -0.0006070389103008936 0.0007271901080532857 -0.001733582442747875 0.0006610286445642785 -0.0006070389103008936 0.0006610286445642785 -0.0034937820882724995" free_energy=-140.48349562 pbc="T T T" +C 9.10712480 10.55212560 12.18269060 -1.15109266 4.19595298 -5.82683802 +C 10.28359460 11.54362340 11.83891660 -1.49135080 -7.00933224 -5.07649156 +C 7.76314800 11.38286420 12.05342400 2.56440607 -3.04399766 3.95135164 +C 10.19805300 9.47293060 8.51038220 0.83509500 -3.78965791 -2.20052612 +C 11.60458500 8.99017780 8.04936560 -0.49406455 4.48627557 3.32465171 +C 9.18276620 8.31309940 8.55040640 -0.16467158 4.11852715 -2.32515012 +C 12.59874860 10.23415540 8.10695580 2.44288014 -9.39569375 5.46663438 +H 9.04651760 9.79676860 11.39509820 0.30883321 -0.31274155 -0.01150197 +H 9.24329780 10.13680840 13.06400160 0.48120776 -2.03989124 4.62042221 +H 10.13945960 11.94773560 10.83477920 -0.37933789 0.36243636 -0.11599276 +H 10.36078420 12.23465200 12.48082440 0.69277814 5.60597648 5.22734548 +H 7.60534120 11.80384220 11.17410180 -0.46304101 1.87947652 -4.34839554 +H 6.97823840 10.73036100 12.29709600 -1.56702070 -1.04915471 0.21650423 +H 7.77977740 12.10371180 12.81673540 -0.11892837 1.52573142 1.18131739 +H 11.66665960 10.32847700 12.44742940 0.60466120 -1.43333437 2.44328453 +H 10.23896660 9.90672300 9.42320280 0.35081196 1.40796216 3.23917855 +H 9.87451260 10.18387560 7.83243000 -0.97029825 1.79415358 -1.71175612 +H 11.59441740 8.58254940 7.13881040 -0.18882812 -1.66161088 -3.96651101 +H 11.91208720 8.27054640 8.74000880 0.86405454 -1.46666785 1.30144831 +H 9.09879740 7.86617240 7.59133080 0.04679289 -0.71193689 -1.48729124 +H 9.47177400 7.62340980 9.19506740 1.52100565 -3.44119605 3.21324696 +H 12.33967580 10.90298940 7.54186820 -2.78825997 7.48281588 -6.32003963 +H 12.66388280 10.54503800 9.12334880 -0.10765672 0.59570009 1.08319236 +H 13.59535180 9.83701700 7.87499820 0.19393560 0.26719261 -0.31227914 +H 7.58099600 9.41049960 8.43821440 -0.64786447 1.49042831 -1.33854279 +O 11.48049480 10.79475080 11.67264300 0.49996657 1.29718749 -2.27353047 +O 7.93083140 8.73997760 8.98616620 -0.87401363 -1.15460150 2.04626875 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-butanol perturbation=5.0 energy=-141.45487199 stress="-0.0010967934728210958 9.69890884579309e-05 -0.00020705363297234802 9.69890884579309e-05 -0.0019777257818291093 -0.0003283712751577308 -0.00020705363297234802 -0.0003283712751577308 -0.0013260409572941887" free_energy=-141.45487199 pbc="T T T" +C 9.21722100 10.64992480 12.30827200 -0.75001594 4.06471181 0.76721109 +C 10.41668360 11.52788900 11.85706560 -4.49085687 1.56908147 0.18019366 +C 7.82594040 11.37167240 12.24004920 7.01753629 4.14990680 -2.25385606 +C 10.23634360 8.99817240 8.64897120 -1.96099233 -0.16830719 0.20555328 +C 8.77127640 9.29165320 8.16461480 0.88009743 -3.61907433 3.16720692 +C 11.25202960 9.36960560 7.62099720 1.20092646 1.81967694 4.65415053 +C 7.65290460 8.74538740 9.11446480 4.88222427 0.32642128 0.30980529 +H 9.21047180 9.81255600 11.74734280 -0.04377985 -3.14327500 -2.10039655 +H 9.38908160 10.38280440 13.31451340 0.32499177 -0.59156806 1.64853588 +H 10.21653860 11.88423120 10.84616020 -0.14970093 0.16638940 -0.54249984 +H 10.46600800 12.42668020 12.46920340 -0.20607917 0.70833490 0.53861769 +H 7.67953280 11.70663960 11.22093360 -0.28204873 0.10823041 -0.63366030 +H 7.11795860 10.81103820 12.50698900 -5.89873114 -4.64821902 2.27880478 +H 7.85699980 12.28385120 12.83377700 -0.07519213 0.22924408 0.37532821 +H 11.82980420 10.54001140 12.69914460 -0.20572390 0.20113497 -0.35772678 +H 10.37485860 9.50335220 9.59580020 0.45803225 0.50634559 0.41311109 +H 10.31023600 7.93586920 8.90088300 0.00207297 -0.45538051 -0.08701206 +H 8.66476440 8.78840320 7.27413420 -0.39027331 -1.15384353 -2.63608239 +H 8.64102260 10.27303600 8.01023480 -0.47225126 4.01453844 -0.60560091 +H 11.09166640 8.89130400 6.77177900 -0.63614643 -2.45417596 -4.33136311 +H 11.19260660 10.41900460 7.46970380 -0.12915047 1.36419932 -0.50799997 +H 7.79058720 7.71692100 9.32589940 0.24595311 -1.48236241 0.07523290 +H 7.72497840 9.23300780 10.04785020 -0.04322263 0.84292172 1.41775327 +H 6.75143680 8.88302640 8.73775900 -4.44828231 0.74136546 -1.91564240 +H 12.67159840 8.30899340 8.41293640 0.25828726 -2.12624441 0.70681916 +O 11.55324160 10.88855040 11.82383600 4.76294133 -2.82681193 0.11865759 +O 12.58472500 9.19198260 8.12272260 0.14938424 1.85675976 -0.88514095 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=5.0 energy=-124.26560492 stress="-0.001131157923834311 0.0008520186740200872 0.0007937310365726191 0.0008520186740200872 -0.0011471588813237537 0.00011797960196524171 0.0007937310365726191 0.00011797960196524171 -0.0022371096129278883" free_energy=-124.26560492 pbc="T T T" +C 7.42231920 9.52032140 11.01371240 -0.12890078 4.04793584 4.90376203 +C 8.45472720 10.64479340 11.45117180 -1.41707863 -7.96641318 7.68210753 +C 6.12294860 10.14982080 10.82791880 -2.83493708 1.44805225 -1.26920184 +C 11.67509900 9.55439480 8.12713520 -2.85685496 0.47814537 4.06350501 +C 12.35646880 10.27897960 9.27074320 1.78492217 -0.00363647 -1.22309748 +C 10.71042160 8.46144100 8.67776020 4.06851760 1.13183243 -0.99648376 +H 7.75342040 9.08418440 10.21208620 1.97921705 -2.69117966 -4.83138686 +H 7.31052700 8.81401120 11.80841280 0.33797698 -0.85826910 0.82727256 +H 8.58388360 11.27825260 10.78236960 1.47783830 5.89027983 -6.31376996 +H 8.07167720 11.11852720 12.39875780 0.05305241 -0.01613049 -0.69444072 +H 6.10342000 10.93274740 10.03570160 0.31318950 -0.13523800 0.10235772 +H 5.33262100 9.47035420 10.48374680 -0.01082145 -0.40524477 -0.02088124 +H 5.64821900 10.66444720 11.68306260 0.51605565 -0.18920144 0.30470050 +H 9.66683920 9.41719360 12.41728820 -0.91314800 -4.28416933 4.76889188 +H 11.09951680 10.26504360 7.61646600 -1.01016043 1.33664590 -1.14395850 +H 12.34508300 9.16999760 7.49803560 2.95615606 -1.81420043 -2.71576596 +H 11.67024160 10.75359200 9.92943100 -0.81194939 0.73948723 0.56859587 +H 12.92059920 9.57527840 9.88194780 0.26354206 -0.45015621 0.32254529 +H 10.04496720 8.81561100 9.33639020 -2.59997516 1.64100234 2.65201622 +H 10.23257320 8.01217800 7.91197580 -1.86879733 -1.61005121 -2.86004250 +H 11.28052880 7.71324460 9.15480940 0.87351291 -1.18581657 0.88045648 +H 13.88099660 10.96686580 8.27713260 6.68968770 -4.13065830 -5.81362267 +O 9.73513640 10.01250840 11.77518800 0.62838036 5.17433015 -5.46735361 +O 13.29179200 11.30302800 8.78646060 -7.48942553 3.85265382 6.27379401 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=5.0 energy=-124.86227379 stress="-0.0012147201592719683 0.0001660183131789711 0.0003374087431946629 0.0001660183131789711 -0.0020637014028759442 -0.0003076929057633145 0.0003374087431946629 -0.0003076929057633145 -0.0008263840283344622" free_energy=-124.86227379 pbc="T T T" +C 7.08611740 9.49919540 11.24832180 0.28946080 0.92263491 0.92544332 +C 7.95227820 10.50920800 12.06478260 2.61748805 -4.12570372 -5.12074554 +C 5.88705120 10.14010360 10.59770560 2.17003402 2.61280650 2.08437895 +C 12.60288960 10.05133440 9.31468940 -5.89502306 1.00789190 -1.29658495 +C 11.98640700 9.92951220 7.87434120 4.27471193 -4.50954155 1.81893193 +C 11.44548740 9.82624020 10.35476880 3.37065519 7.80099497 -0.89604857 +H 7.70076080 9.00323780 10.51983040 0.65390744 -0.30266617 -0.69478258 +H 6.78998400 8.73380200 11.94316120 -0.38545133 -0.69083917 0.57704695 +H 8.35291160 11.20481060 11.36501060 0.30388980 1.28101130 -0.89569553 +H 7.42515260 10.95736020 12.73117420 -3.61408218 3.05631141 4.53494860 +H 6.19988560 10.92940760 9.92380840 0.15216689 0.45437437 -0.41988665 +H 5.34689140 9.48455840 10.07797220 -2.43344178 -2.87799088 -2.23829856 +H 5.25915660 10.60972920 11.35047840 -0.37908564 0.16660823 0.29438525 +H 9.61158840 9.50429740 12.15529880 2.55998579 -1.63355758 -2.79907080 +H 13.33388220 9.40449040 9.48350020 3.36159420 -3.22524171 0.37677305 +H 12.99404240 11.01013940 9.38423120 0.80895501 2.25665117 0.48392088 +H 11.63741820 8.87032120 7.78004640 -0.30999227 0.56985960 0.04274692 +H 11.23726040 10.56320300 7.69325900 -3.18120252 2.91028215 -0.68924795 +H 11.06920120 8.95729080 10.32115460 -2.91797822 -6.81222449 -0.34559204 +H 11.85656240 10.05969180 11.30911420 0.32313205 -0.08251902 1.30698417 +H 10.68857140 10.62338260 10.20091300 -0.08346944 -0.40008513 -0.08890245 +H 13.41209260 10.79989940 6.91200880 1.47090198 3.13521820 -0.03883751 +O 9.01868180 9.88744500 12.72157500 -1.94016127 1.14625608 3.76483203 +O 13.02798140 9.96836080 6.90653820 -1.21699546 -2.66053137 -0.68669891 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=5.0 energy=-125.21534314 stress="-0.0007148335739839552 0.00015739172992930496 0.0007920209442117458 0.00015739172992930496 -0.0019178784536661743 -0.0004897658097196472 0.0007920209442117458 -0.0004897658097196472 -0.001954902417959437" free_energy=-125.21534314 pbc="T T T" +C 7.48043260 9.48791560 10.89649560 -2.00552988 3.30578073 3.61812830 +C 8.52171320 10.53717160 11.36644380 -2.41400156 -3.51522735 2.59760147 +C 6.06673100 10.14289420 10.75486340 3.11662692 0.31247100 -0.11208641 +C 12.06380000 9.27734480 9.22332180 1.80367666 1.60175353 1.56848008 +C 11.91086780 10.55481960 8.51232200 -2.05076507 -0.22399174 -1.58960804 +C 13.27064500 9.33466960 10.19434360 -1.41123099 -3.95688891 -2.70839428 +H 7.78365460 9.05238680 10.05090580 1.27553735 -1.79500823 -3.61734360 +H 7.39693620 8.75451860 11.67660560 0.07681717 -0.85938419 0.62705676 +H 8.65516320 11.21077280 10.66257980 0.66946832 3.57796744 -3.72794193 +H 8.18499480 11.04662180 12.26269640 -0.60995318 0.38342223 0.58414689 +H 6.11138140 10.90145720 10.00922620 -0.03980143 0.88728823 -0.97190392 +H 5.36395740 9.45508980 10.47902240 -2.10460979 -2.06263731 -0.82145632 +H 5.76078380 10.61418880 11.64401500 -0.41464914 0.63949511 1.57097129 +H 9.71627380 9.29015020 12.23505100 -0.29540926 -1.70756518 1.69599179 +H 11.18576660 9.05936240 9.74046440 -1.75770585 -0.42686512 1.12143723 +H 12.22770520 8.55305360 8.52573000 0.52754440 -2.54812764 -2.13428735 +H 11.71114520 11.34937660 9.16175180 -0.64161374 1.44116109 1.37432407 +H 12.76022860 10.86106740 7.97838240 1.83788110 0.23112448 -1.02661800 +H 13.14027180 10.03807860 10.86486940 -0.70244322 3.79912659 3.64906232 +H 13.37511640 8.38112200 10.71210380 0.00692879 -0.30522069 0.19269508 +H 14.16381540 9.49998380 9.68496100 1.84239474 0.39420969 -1.13860228 +H 10.89076760 9.91474020 6.97428000 0.91905815 -4.76727967 -4.20254526 +O 9.74078440 9.96639720 11.59889980 2.77019538 0.83857611 -1.44459064 +O 10.77705460 10.56645020 7.55506640 -0.39841589 4.75581981 4.89548270 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=5.0 energy=-124.50998858 stress="-0.00241244330982064 -9.264338779696167e-05 -9.912605011094168e-05 -9.264338779696167e-05 -0.0004207142154298998 -8.334740893505368e-05 -9.912605011094168e-05 -8.334740893505368e-05 -0.0010357354416839586" free_energy=-124.50998858 pbc="T T T" +C 7.07775580 9.48895140 11.28912940 0.86316060 6.37509539 -3.23871860 +C 7.96234540 10.60593720 11.97049100 -2.32591768 -3.61028488 1.61932768 +C 5.86868480 10.15692520 10.57965300 3.03756323 1.22903868 1.66535877 +C 12.48565400 9.48316560 9.24087820 -7.93192153 0.08482312 -2.29522840 +C 12.19780980 10.35796540 7.95263760 8.68822626 -0.81510651 3.54524265 +C 11.42035840 9.96871640 10.32483220 7.45079048 -0.02324311 2.22337430 +H 7.68461360 9.06361520 10.55314080 1.20064469 -1.13521539 -1.47576516 +H 6.79961560 8.80484240 11.92308000 -1.56096871 -3.77957245 3.91436044 +H 8.35755640 11.28657100 11.31780240 1.10424596 1.98209435 -2.17246059 +H 7.33185720 11.08818780 12.69264880 -0.62635596 0.85183070 0.40049125 +H 6.16606380 10.95206440 9.91160400 0.36917613 0.44108952 -0.42250870 +H 5.34800560 9.48567960 10.05239020 -2.23445119 -2.78190653 -2.20498984 +H 5.24120620 10.58879880 11.30194380 -1.19835057 0.74842095 1.24441233 +H 9.55980040 9.58122340 12.27576140 2.80714648 -1.76929620 -2.25811682 +H 12.14294500 8.45488880 8.94697100 0.61510247 0.34876750 0.20417584 +H 13.43345140 9.47639820 9.53224580 4.24137188 0.24937048 1.43544296 +H 11.29751220 10.37183220 7.65550600 -7.06547697 -0.19912544 -2.06616419 +H 12.52858860 11.36377680 8.20141120 -0.13845443 0.81247739 0.13659008 +H 10.47057080 9.94606200 10.07648220 -4.78459857 -0.26397678 -1.61880722 +H 11.63969940 9.35627920 11.23632880 -0.55311992 0.18024639 -0.30101021 +H 11.74249080 10.98660800 10.64335080 -0.50097822 -0.14474323 -0.16150875 +H 13.87834700 9.90155040 7.07733640 4.05941145 0.20913540 1.10709782 +O 8.92361060 9.99033380 12.77820740 -1.41819811 1.46214395 2.93408398 +O 12.99513460 9.88314920 6.88691180 -4.09804776 -0.45206326 -2.21467962 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=5.0 energy=-125.62580111 stress="-0.00033004476730908995 -0.00014729333641266427 0.0003931849346830764 -0.00014729333641266427 -0.0012581582603505184 0.0001305166467200019 0.0003931849346830764 0.0001305166467200019 -0.0018684293798428145" free_energy=-125.62580111 pbc="T T T" +C 7.39666640 9.42914140 10.98425440 -0.05392573 4.36671637 -3.34042025 +C 8.46355720 10.46879420 11.46672420 0.37968808 -4.30498299 -2.16110773 +C 6.01811020 10.13730520 10.73065580 2.90696294 0.79480861 1.21243861 +C 12.75419660 10.22127620 9.10444960 -1.68133158 1.06440115 -1.51359782 +C 11.37919160 9.74938480 8.56435580 0.35097293 3.55464582 3.65013748 +C 12.65010660 11.04715720 10.30985620 -1.73507848 0.08019656 1.80672440 +H 7.72402880 9.00460980 10.01456900 0.18182779 -0.04727587 0.34701206 +H 7.30334760 8.70013920 11.66158840 -0.44078456 -3.10132159 2.85134796 +H 8.70900240 11.10845860 10.69161800 0.14569740 1.79067976 -1.80612443 +H 8.15405960 10.98635840 12.27901000 -1.09139818 1.77944147 3.04439640 +H 6.09721640 10.91842900 9.99409580 0.16323066 0.43185208 -0.67059961 +H 5.29723260 9.46783060 10.45200980 -2.11330672 -1.90963215 -0.82055203 +H 5.72762820 10.62515340 11.64457960 -0.47702931 0.32713215 0.73938770 +H 9.58635820 9.12956760 12.29220720 -0.33810624 -2.27384143 2.15810163 +H 13.34556660 9.38435620 9.26674280 1.38721878 -1.95510690 0.32610226 +H 13.22512520 10.81350360 8.31443760 0.27374016 0.11355631 -0.40547246 +H 10.91457140 9.16353120 9.32273660 -0.58470690 -0.73255077 1.01690209 +H 10.71861580 10.64300360 8.45991160 0.03452918 0.22406096 0.09368132 +H 12.17959480 10.53112160 11.17792020 0.05535656 -0.10050234 -0.41179356 +H 13.56256620 11.39715280 10.67806700 2.04747074 0.52719333 0.53168199 +H 12.05536700 11.95120000 10.20939880 -0.45395206 0.36150144 -0.44227064 +H 11.84390420 9.46141400 6.78510400 1.80837495 1.87483493 -2.98778863 +O 9.71326240 9.79369780 11.66802100 0.74788973 2.12499130 -1.54390683 +O 11.42920340 9.04331740 7.47564360 -1.51334014 -4.99079818 -1.67427993 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=5.0 energy=-125.69798394 stress="-0.0007208727583500138 0.00019625012368673804 0.00033797392432902986 0.00019625012368673804 -0.0016319430430175954 0.00034861126591718153 0.00033797392432902986 0.00034861126591718153 -0.0013728457783273131" free_energy=-125.69798394 pbc="T T T" +C 7.34591520 9.48888580 10.97447100 0.28786731 3.76755686 1.03045884 +C 8.37962720 10.53078920 11.48351780 -1.03237935 -4.95384202 4.07767070 +C 6.04444020 10.14140920 10.72387680 -1.04296075 0.38454546 -0.01364229 +C 12.09348100 9.56663940 9.39669820 0.44667432 -0.45738926 -0.29899845 +C 12.09177860 10.38742640 8.13668760 1.11014010 -1.59751653 0.71554697 +C 12.67076420 10.25007360 10.57068520 1.43646970 1.29968111 0.83031291 +H 7.71157080 9.04570740 10.13792100 1.25071561 -1.49328496 -2.82732255 +H 7.19630720 8.77600320 11.68756720 -0.13833071 -2.32447864 2.33429559 +H 8.59051900 11.19926020 10.79425440 1.32385333 3.37613741 -3.56782175 +H 7.97101580 11.02513360 12.37336680 -0.20289181 0.30811975 0.11506026 +H 6.08151880 10.91247420 9.99315220 0.29927041 0.98792127 -1.05208780 +H 5.28734160 9.47447140 10.36738840 -0.63554311 -0.90117063 -0.37363665 +H 5.59055520 10.62134680 11.58049780 0.01001328 0.18344383 0.83154575 +H 9.47800540 9.24535760 12.51621600 -1.00206745 -2.84563638 3.06183245 +H 11.10844820 9.27252940 9.64457020 -1.58538818 -0.41006690 0.20783495 +H 12.63881540 8.64309220 9.23887560 0.39818378 -0.63228615 -0.29712189 +H 11.54053080 11.23053860 8.29680860 -1.77762132 2.71082265 0.47717777 +H 13.09212860 10.71255180 7.95098720 1.37808395 0.41528418 -0.38422008 +H 12.14864240 11.16410300 10.84412360 -0.39728496 0.43451070 -0.08617480 +H 12.66262640 9.67763240 11.48678780 -0.13665549 -0.66101650 0.38164258 +H 13.73439480 10.55914800 10.44048440 -0.25926597 -0.15573761 -0.19116286 +H 11.97189220 8.99605400 6.87925620 2.38781685 -4.34658439 -0.97378206 +O 9.61515860 9.86457580 11.87297420 0.86807652 3.49857938 -3.62818346 +O 11.53611460 9.76274200 7.03311140 -2.98677606 3.41240737 -0.36922413 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=5.0 energy=-125.63209089 stress="-0.0009970502810123143 -0.0005625237057509809 0.0004209632017119495 -0.0005625237057509809 -0.0014350593499809982 0.0006661707617897105 0.0004209632017119495 0.0006661707617897105 -0.0014225641358203997" free_energy=-125.63209089 pbc="T T T" +C 7.39203740 9.45135220 11.02875580 0.01969728 4.06079076 -1.83762495 +C 8.45241920 10.43048040 11.50772380 -0.18649807 -2.33853741 1.26409341 +C 6.06783320 10.16516940 10.75077600 1.93946034 1.32136026 1.42431532 +C 11.62033480 10.46786380 9.24161960 4.56701175 3.20266919 -2.26494378 +C 12.47587280 9.63503560 8.24290000 -1.51497544 -0.44427958 2.72431160 +C 12.52952400 11.17178100 10.29130700 -0.60858765 -0.81991136 -3.28005501 +H 7.74160700 9.02134140 10.13596080 0.61827378 -0.87524134 -1.54853052 +H 7.27375240 8.71943460 11.69782900 -0.59250639 -3.09051996 2.96137062 +H 8.71214120 11.11187660 10.79003720 0.60895220 1.91888925 -2.29770747 +H 8.09274160 10.99083120 12.33879640 -0.57309768 0.69752274 1.20590157 +H 6.14061980 10.93298600 10.00055980 0.27902906 0.58039147 -0.56138965 +H 5.36195640 9.50628980 10.43853420 -2.37547532 -2.23903784 -1.06776735 +H 5.68287500 10.63625120 11.65545620 -0.09344628 0.21085199 0.34116662 +H 9.51335940 9.16518420 12.52874520 -0.31100403 -1.33060402 1.46998041 +H 11.13950080 11.24394420 8.64406960 -0.41909836 0.20179882 -0.15768556 +H 10.93219040 9.91435840 9.69505780 -3.06011031 -2.67806995 2.03758516 +H 13.14937920 10.20258180 7.67974340 1.24158983 1.29861271 -0.87206919 +H 13.03594280 8.90151240 8.82645840 0.59442788 -0.27384900 0.35992209 +H 13.26716080 11.80216740 9.84138960 0.60734595 0.66053255 -0.60993764 +H 11.97139560 11.71929860 10.93692000 -1.87837624 1.89297408 2.15702431 +H 13.03073960 10.46057520 10.82839740 1.51119650 -2.13209562 1.69318475 +H 11.03583200 8.47512960 7.73177940 -3.14657320 -2.52183586 2.20958785 +O 9.68457480 9.79067100 11.85263580 0.66105144 1.07481934 -1.33562451 +O 11.67024520 8.97944880 7.34252020 2.11171298 1.62276876 -4.01510806 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=5.0 energy=-123.99519478 stress="-0.00031546354093447526 0.00042331512718076484 0.0009138851678343002 0.00042331512718076484 -0.0007759974049422854 -0.0009027744514695143 0.0009138851678343002 -0.0009027744514695143 -0.0030459569916600295" free_energy=-123.99519478 pbc="T T T" +C 7.46398260 9.55701520 11.06669780 -4.16179297 4.25948591 6.99443234 +C 8.34278160 10.65226640 11.62565260 0.31718542 -0.73960155 0.49200437 +C 6.09608080 10.14547760 10.73711800 -0.17035685 -1.54477097 0.65887485 +C 11.41347600 9.58277100 8.30213460 -2.18636855 2.69731823 8.55172298 +C 12.59542560 10.25540540 9.12104000 2.10827452 -3.31498283 -7.95292366 +C 10.78561760 8.47267320 9.27757400 3.16721630 -1.65720127 -6.70343683 +H 7.87103940 9.12301320 10.34310260 3.54303953 -3.74756979 -6.43039085 +H 7.30760700 8.85356480 11.88380740 0.05133914 -0.59385276 0.22027330 +H 8.56645280 11.36519920 10.88925400 0.28803264 1.27397607 -1.52282416 +H 7.90400380 11.22177380 12.43604360 -0.75855611 0.12234345 0.55863280 +H 6.15539740 10.86893200 9.99983000 0.29070206 1.77603118 -1.87097133 +H 5.41575060 9.39290880 10.35355460 -0.29552400 -0.48982481 -0.16835437 +H 5.57654440 10.61706640 11.55951220 -0.00143401 0.13844109 0.77362881 +H 9.52290840 9.63853020 12.74420540 -0.47482092 -2.87645938 3.65702744 +H 10.64990220 10.38668240 8.24502460 0.08576643 -0.16922953 -0.40674611 +H 11.65048880 9.27665880 7.40853300 1.60983266 -1.98789018 -4.93883502 +H 12.35907240 10.65054660 9.98850720 -1.38664818 2.33409655 4.21601869 +H 13.34910420 9.43539700 9.23525280 -0.20001381 0.31794253 0.50472744 +H 10.54010200 8.77518320 10.17202720 -1.26101322 1.93133104 4.91021803 +H 9.96495100 8.04983860 8.74114740 -1.16861957 -0.42797338 -0.23179843 +H 11.53010980 7.64163000 9.29040620 -0.24048555 0.25858063 0.46229903 +H 13.45464960 10.94752720 7.48678980 3.00575365 -4.94859694 -10.63909181 +O 9.61351900 10.19303280 12.04159520 1.38481351 2.43089925 -3.36335946 +O 13.23674000 11.25070940 8.22739680 -3.54632214 4.95750746 12.22887195 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=5.0 energy=-124.60521069 stress="-0.0011825320975249124 -9.259442939937825e-05 0.001321734159959601 -9.259442939937825e-05 -0.0005290483577127478 6.004746839456566e-05 0.001321734159959601 6.004746839456566e-05 -0.0024607714148465" free_energy=-124.60521069 pbc="T T T" +C 7.43634580 9.45863740 10.86073880 -1.39289412 2.29191014 3.79829160 +C 8.41243300 10.43798140 11.34890380 2.36196405 0.93949848 -0.46598765 +C 6.11945460 10.12113520 10.78004200 -2.42693886 0.99655014 -0.66042537 +C 12.49308560 10.04575660 9.48366920 1.94361625 -2.04623459 -3.99621031 +C 11.67675440 9.95566920 8.15967100 -3.84322349 1.03150105 5.83052376 +C 13.30772180 8.76213380 9.71222020 -0.67513824 0.88154697 0.23646011 +H 7.73029280 9.03273580 10.01625580 1.32151103 -1.97960895 -3.98563523 +H 7.35790940 8.75392180 11.63751800 -0.05186948 -1.77284747 1.07449398 +H 8.57128960 11.25841160 10.66179960 -0.20335940 0.49528095 -0.81048697 +H 8.20387800 10.95741240 12.25746020 -1.03359271 0.20455425 1.23725857 +H 6.07633640 10.91046600 10.01596860 0.23632780 0.11722976 -0.19453756 +H 5.30487320 9.44723280 10.48743940 -0.01189989 -0.32728349 -0.05891295 +H 5.71544220 10.62879060 11.68523000 0.64730902 -0.34936880 0.04995799 +H 9.74440200 9.25392180 12.09856940 0.03290602 -2.82625104 2.52271709 +H 13.14178340 10.87427380 9.39645320 1.05919602 1.28924499 -0.10690788 +H 11.88354780 10.21558820 10.25473440 -2.77611429 0.59760807 3.21634001 +H 12.24926200 9.91336540 7.35722660 2.62846739 0.21948065 -4.04195372 +H 11.05758480 9.04880060 8.23154560 -0.04970922 -0.24514993 -0.22256590 +H 13.99603960 8.56588040 8.91719140 0.67568773 -0.14915151 -0.77823179 +H 13.85969640 8.82740000 10.63407700 0.50495492 0.04800740 0.64910857 +H 12.65137700 7.91597320 9.80354660 -0.55050731 -0.74642531 0.02372599 +H 10.32634300 11.19758840 8.77178860 -8.45145464 1.32092634 13.88952524 +O 9.74817200 9.93499580 11.49281020 0.50035482 2.23148442 -2.54783917 +O 10.75359200 11.11215500 8.09802320 9.55440661 -2.22250249 -14.65870840 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_1-propanol perturbation=5.0 energy=-125.03453553 stress="-0.0012452115416612627 0.0001110331268666082 0.00022078296824938918 0.0001110331268666082 -0.0013553473080363152 0.0011071720351993792 0.00022078296824938918 0.0011071720351993792 -0.0014035512632041523" free_energy=-125.03453553 pbc="T T T" +C 7.51145180 9.48887840 11.08041520 0.33916638 5.47506726 -3.40170935 +C 8.53875640 10.54689140 11.56340760 -2.51228984 -3.59403886 2.23040416 +C 6.19795960 10.20092300 10.67455700 1.47591422 -1.70206039 3.97858760 +C 12.66995860 9.93962080 8.16977820 -4.31416229 -5.85189789 0.65037625 +C 11.45292300 10.06414920 9.12981720 3.95430609 -1.91217631 1.88179804 +C 12.20814660 9.06839540 6.91640800 3.68319972 -1.23452886 3.50523476 +H 7.93459680 9.02775380 10.22581920 0.57618616 -0.75905465 -1.24034666 +H 7.34849040 8.79424180 11.75007700 -0.85143738 -3.65762271 3.92856244 +H 8.77141100 11.23042240 10.86796160 0.72817947 2.67183998 -2.95222428 +H 8.12538880 11.02874200 12.41834580 -0.79553132 1.01092869 0.98920429 +H 6.32131840 10.88235420 9.96025440 0.72407098 3.02785812 -3.14867842 +H 5.50890600 9.51416120 10.36247920 -2.07436734 -2.07551223 -1.04908307 +H 5.75870040 10.67877580 11.54527240 -0.15580831 0.36769934 0.41494794 +H 9.64627840 9.26255820 12.64216060 -0.28848093 0.80892859 -0.72010419 +H 12.99144880 10.81580520 7.90418980 1.88028421 5.33074256 -1.65518500 +H 13.42571040 9.41153320 8.69396500 1.06610015 -0.58370628 0.61599485 +H 10.70413180 10.54800260 8.66771000 -3.10180380 2.12268135 -1.79340317 +H 11.08558200 9.06050920 9.43370060 0.11829260 0.04986076 -0.21395592 +H 11.46027300 9.50174020 6.42593540 -3.35488892 1.89661926 -2.25889431 +H 13.06657680 8.94117740 6.28017980 0.51126651 -0.02125954 -0.72388872 +H 11.93071720 8.05103180 7.23431580 -0.16644166 0.12149329 0.09333071 +H 11.34283580 10.56236180 10.96680460 -3.94484666 -1.35408187 4.66778870 +O 9.71955080 9.95911680 11.93834760 2.83566517 -1.57038670 1.00044908 +O 11.90240740 10.76101500 10.31080880 3.66742679 1.43260709 -4.79920574 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=5.0 energy=-140.75120605 stress="-0.0022573815477310456 -7.760211226769638e-05 -0.00023117658514768412 -7.760211226769638e-05 -0.002088251324207564 0.00038140529706074213 -0.00023117658514768412 0.00038140529706074213 -0.002149668909960916" free_energy=-140.75120605 pbc="T T T" +C 7.76388360 9.95939420 8.14399700 -2.62014533 5.60278728 -4.85003234 +C 8.82198640 11.03816180 7.74658820 -1.06823185 -3.15089156 4.87716074 +C 6.39105860 10.62263500 8.44933100 4.31631031 1.64074653 -1.68208457 +C 11.82159280 9.52575340 11.28997120 -1.95229668 1.26204650 5.44397430 +C 10.41376740 10.16772420 11.51085560 4.44710563 2.63733793 2.18365626 +C 12.03199900 9.06849000 10.01088640 1.42094922 -2.34655825 -3.45230643 +C 10.27579180 10.87584220 12.90294400 -2.08368624 -5.08727667 -2.56049146 +H 7.64582600 9.34994240 7.28735740 -0.09581390 -1.09859362 -1.14132547 +H 8.05385260 9.43559200 8.89064880 2.25003180 -3.65127558 5.31708496 +H 8.53016360 11.61136720 7.00431500 -1.88125854 2.90843700 -3.94650861 +H 8.98676220 11.67091420 8.60355740 -0.03184174 0.82633931 0.95857888 +H 6.03144080 11.18534860 7.62444340 -0.36372353 0.63280836 -1.18660918 +H 5.71961820 9.95538580 8.68761280 -3.82143440 -3.79906157 1.37469599 +H 6.49947660 11.29604340 9.23849920 0.16708968 1.35310621 1.71286754 +H 10.34091420 9.85786280 7.98498220 0.41105428 -0.99015746 1.30247572 +H 12.54147800 10.27840520 11.58519960 0.64132529 0.58684719 0.12531724 +H 10.30516300 10.89665100 10.76401160 -0.23756334 1.36092265 -1.45596712 +H 9.73182700 9.46971940 11.35174500 -3.41624636 -3.42251491 -0.46274949 +H 11.31673840 8.37820160 9.65759340 -1.45510889 -1.21322766 -0.25233648 +H 12.05788260 9.80810020 9.27776920 0.07590971 1.96363252 -1.34384809 +H 12.96330960 8.53956320 9.85732920 0.82694574 -0.30123809 0.16594531 +H 10.91550740 11.59590540 13.05691300 3.66604350 4.03105304 0.71319743 +H 10.35250260 10.11860980 13.63991660 0.42294194 -0.88105419 1.13586124 +H 9.29898800 11.20423980 12.97332380 -2.33461582 1.18931304 0.20274926 +H 12.70589460 8.10256580 12.26102540 6.49063076 -2.88058604 -0.31354433 +O 9.97173700 10.46070040 7.36564540 2.74354121 -0.28843135 -2.71231242 +O 11.90685220 8.45328140 12.30230940 -6.51791247 3.11548941 -0.15344887 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=5.0 energy=-140.78026035 stress="-0.0009582392103770736 -0.00042696840106081776 0.0002802847789501336 -0.00042696840106081776 -0.001570246493013862 0.0007347660268642463 0.0002802847789501336 0.0007347660268642463 -0.0029056736689089" free_energy=-140.78026035 pbc="T T T" +C 7.88125760 10.01381480 7.73577320 -0.70157075 5.58666189 -1.33162910 +C 9.03803080 11.08722480 7.78881160 0.31887118 -5.86552361 -4.12708512 +C 6.54166120 10.76428240 8.07229020 1.29348949 -3.78767101 -3.07077229 +C 10.92742140 9.16888340 11.78671280 -2.77150973 -1.73427675 2.83716646 +C 12.12144160 9.78744500 11.23087480 -0.76069654 1.33223954 -1.42106389 +C 9.78815140 8.83161240 10.84836380 1.61314498 2.97700932 -0.39067077 +C 13.23452000 10.05749420 12.16131200 0.00160596 -0.94003521 -0.39056511 +H 7.85233360 9.63469760 6.74775860 -0.07368711 -0.58777469 -1.28234444 +H 8.06350800 9.27242840 8.37757780 0.75181892 -3.13058792 2.83425141 +H 8.92699240 11.76557800 7.00807780 -0.34186164 1.46459332 -1.53838796 +H 9.05780000 11.54511140 8.64781120 0.30290073 2.64837747 5.16584357 +H 6.31844620 11.46877900 7.34196680 -0.23347889 1.73743036 -1.51420635 +H 5.75042880 10.04312860 7.98430060 -0.81849819 -0.56094932 0.31143246 +H 6.56152020 11.17750880 8.97460060 0.01591642 1.82686094 4.12926865 +H 10.48841240 9.87809860 8.11783020 2.10950139 -6.45258632 7.72750791 +H 11.17838520 8.20453720 12.28444220 0.36824162 0.01740824 -0.05515401 +H 12.41025480 9.16548220 10.40316760 0.48419080 -0.60949354 -0.70534838 +H 11.75015460 10.70730740 10.74725640 0.24926766 0.34963875 -0.06041779 +H 9.41894040 9.74190000 10.37319320 -0.05296320 0.41962334 -0.16101886 +H 10.09802740 8.20237820 10.09783180 1.02143135 -1.76530579 -2.17881720 +H 8.96653400 8.38632000 11.25759000 -2.26174677 -1.34308855 1.81079050 +H 13.55310080 9.14020780 12.60871920 0.52472929 -0.96329434 0.46773897 +H 12.90704960 10.66603940 12.93692860 -0.59905174 1.44167758 1.66809446 +H 14.05910760 10.50745060 11.67339640 1.10690028 0.59816366 -0.62389570 +H 9.69394440 9.63636020 13.25509720 -9.40707649 -5.56245515 5.21626874 +O 10.31806940 10.40945460 7.48342500 -2.62264032 7.11687203 -7.30326884 +O 10.34252900 9.98996240 12.87744860 10.48277131 5.78648578 -6.01371733 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=5.0 energy=-141.83945508 stress="-0.0006660069970732654 0.00032175825268414754 -0.00031912020395398347 0.00032175825268414754 -0.0024241764232339497 0.00047177421027563154 -0.00031912020395398347 0.00047177421027563154 -0.00204443738441549" free_energy=-141.83945508 pbc="T T T" +C 7.80538300 9.84501100 7.82430680 -0.45332166 3.85636990 -3.09202237 +C 9.09716160 10.76832020 7.73280180 -4.59204319 -1.21216756 0.94131093 +C 6.50408680 10.67448920 8.09727480 3.44165334 -2.25859868 -1.65651483 +C 10.72859600 9.98240700 11.38821100 -1.48609710 -1.00816387 -0.26112103 +C 11.37966780 9.51192620 12.61753620 1.90030858 0.68854814 1.77845874 +C 9.22631900 9.64261840 11.36249140 3.48822440 0.52552492 2.25315809 +C 12.88171540 9.93790980 12.78531020 -2.00350110 -4.44731309 -1.76748625 +H 7.72837780 9.35171160 6.84739520 -0.10356631 -0.25579607 -0.04838131 +H 7.93954280 9.15166600 8.53557080 0.56312099 -2.83048100 2.86669191 +H 8.94445500 11.42865920 6.96241300 -0.35066485 1.71575094 -2.59668846 +H 9.03920340 11.38254060 8.56838060 0.17706930 1.52327278 2.43519218 +H 6.32756220 11.36098120 7.35979520 -0.23157293 2.14960810 -2.21911155 +H 5.70605440 10.05230920 8.07104680 -2.81076435 -2.22507518 0.19525231 +H 6.55392660 11.14811780 8.97924380 0.17222143 1.85844559 3.61243976 +H 10.52446300 9.78208580 8.44970200 0.34496327 -0.29671026 0.48751744 +H 10.82446900 11.02580740 11.35689780 0.19042712 2.17518451 -0.26533035 +H 10.87438560 9.87093920 13.51954580 -0.42168237 0.36772475 0.02604308 +H 11.32699400 8.45883860 12.71882980 -0.10796599 -1.59028767 -0.15057488 +H 9.12808800 8.62893860 11.36824160 -0.37455039 -3.25528834 -0.09862800 +H 8.76155060 10.00637220 12.22930420 -0.76106382 0.77305352 1.50332046 +H 8.78747640 10.02755240 10.56321600 -2.06353760 1.81180092 -3.77917997 +H 12.99526420 10.91415760 12.73682080 0.52734878 5.06989566 -0.33860238 +H 13.48808580 9.45832160 12.01387340 0.24107533 -0.03435756 -0.32431196 +H 13.27583360 9.60181700 13.68587460 0.67188549 -0.77286808 2.02392833 +H 12.22250200 9.65481900 10.17630520 1.82742450 0.46714748 -0.07899567 +O 10.21986660 10.11416040 7.59179200 3.89868490 -2.03113158 -0.86517152 +O 11.31526700 9.41528540 10.21685720 -1.68407577 -0.76408829 -0.58119270 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=5.0 energy=-140.45249055 stress="-0.001496663101227048 -0.00047618979087277424 -0.0010090084570031944 -0.00047618979087277424 -0.0016283032882463092 0.001181536583060843 -0.0010090084570031944 0.001181536583060843 -0.0026693310053822502" free_energy=-140.45249055 pbc="T T T" +C 8.00523840 10.01639040 8.13482580 -5.08620023 -2.13747685 0.56448512 +C 8.97829160 10.95249520 7.86425300 4.53335593 0.99504217 -0.35944481 +C 6.56086080 10.64245700 8.37070720 2.19213381 -4.40737391 3.48301930 +C 10.66633740 9.70592400 11.79601980 0.42801489 0.87894184 0.45985463 +C 11.72393200 10.08133780 10.75795240 -4.72830547 -4.43578220 -2.54004459 +C 10.15030400 10.95876760 12.54834420 2.48035601 -3.69090531 1.90853759 +C 12.07452780 8.80915280 9.86563240 5.57949737 4.66833231 4.09245168 +H 7.85653780 9.33165260 7.34204060 0.08510287 -0.93208040 -1.48311040 +H 8.23457840 9.37466640 8.94650520 0.36740231 -0.66957185 1.45461268 +H 8.70675380 11.59891120 7.10365320 -0.48902677 1.39361235 -2.13756981 +H 9.15028060 11.59200060 8.68785160 0.35285447 1.04222421 1.55634568 +H 6.21650640 11.14501040 7.59620780 -1.65488433 2.44912068 -3.90879581 +H 5.83385400 9.84408660 8.69765940 0.53724408 0.42433351 -0.59398710 +H 6.63862200 11.24516260 9.22360080 -0.01713292 1.50917519 1.43349767 +H 10.56044720 9.89235040 8.05162600 4.98318171 -8.80797008 10.63200711 +H 9.80981820 9.23396220 11.32266800 -0.47937969 -0.31594622 -0.52369407 +H 11.26861740 10.79037940 10.11633120 -0.50440920 1.20889758 -0.86999879 +H 12.50027620 10.48255260 11.19576600 4.46105048 2.01824115 2.35522743 +H 10.98663580 11.41193700 13.04532540 0.72818024 0.56984450 0.35196867 +H 9.70749400 11.60388160 11.94040280 -2.08164976 2.99563275 -2.87621369 +H 9.47950000 10.65103240 13.32052160 -0.89295186 -0.24669272 0.75742162 +H 11.33531660 8.36874480 9.45971840 -5.74319519 -3.07935469 -2.94520897 +H 12.60736460 8.12645660 10.50101140 0.27134380 -0.73685590 0.45209568 +H 12.79369260 9.13732480 9.13823200 0.45483727 0.12169945 -0.85382632 +H 10.71371740 8.55327120 13.34014340 -3.21791015 -1.15434336 3.79369830 +O 10.28031160 10.38225960 7.46641580 -5.77997438 9.15938319 -10.63010734 +O 11.27916300 8.75219760 12.67588640 3.22046473 1.17987262 -3.57322146 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=5.0 energy=-140.71212583 stress="-0.001772476076065833 -0.00021417168091534294 -0.0004602049864089492 -0.00021417168091534294 -0.0010816240466264581 0.00014641514359563424 -0.0004602049864089492 0.00014641514359563424 -0.00252537175831445" free_energy=-140.71212583 pbc="T T T" +C 7.99425000 9.90898700 8.11267280 -0.12923357 4.85332395 2.84723469 +C 9.16374460 10.91573880 7.95063820 -0.13861165 -5.78426123 -3.30858911 +C 6.66795300 10.70185380 8.41428060 1.00790905 -4.94470254 -6.99005641 +C 11.12374680 9.51295660 11.03261060 -4.34848490 -2.51054632 0.68151401 +C 10.45950260 9.70165960 12.44756020 6.00696574 3.59769500 -1.85286798 +C 10.88765440 8.05598480 10.48924500 -3.37136136 2.39678265 4.01109992 +C 10.68945200 11.19981240 12.89694660 -4.85739519 -4.27031353 0.39863506 +H 7.91518700 9.29587100 7.32886760 -0.37632552 -2.28956517 -3.50617149 +H 8.21611440 9.32220840 8.94766480 0.40637614 -1.29598308 1.76928960 +H 8.96225960 11.47228100 7.09671020 -0.20796528 1.43241725 -1.79503709 +H 9.28341560 11.50012100 8.73295360 0.73028854 2.89513308 4.19452491 +H 6.38440700 11.21088760 7.48566820 -0.05353380 0.42173683 0.03267194 +H 5.91330520 9.97955280 8.55580620 -1.31067761 -0.96728255 0.50698457 +H 6.73260380 11.29417560 9.14571860 0.59707145 4.84237101 5.94424540 +H 10.48990060 9.48334800 8.20514520 0.32663279 -3.20301821 2.93812917 +H 10.57895420 10.17327620 10.40802920 -0.90380343 1.14979790 -1.23354814 +H 9.52984220 9.39605120 12.47438240 -5.10312936 -1.35863177 -0.03043733 +H 11.03961580 9.11564700 13.07602620 1.15990894 -1.58067568 1.66398138 +H 11.29074100 7.39842700 11.19072460 1.05013056 -1.45968871 1.25261182 +H 9.79659320 7.83248120 10.47955420 0.30559142 0.13642967 -0.23708247 +H 11.27988660 7.91948680 9.59683900 2.03246251 -0.72938108 -4.59266460 +H 10.09924020 11.78022560 12.28964140 -1.36902985 1.87363250 -1.85262840 +H 11.61389660 11.50001240 12.90287940 5.45338209 1.45299521 -0.06851570 +H 10.24390760 11.29980100 13.85579640 -0.28356596 0.23361174 1.41958690 +H 12.77458040 9.87395900 10.17807460 0.17892284 0.05580685 -0.29042188 +O 10.39391600 10.15909400 7.61268980 -0.85006657 4.04545514 -2.64134802 +O 12.40491720 9.82293840 11.06818560 4.04754196 1.00686111 0.73885924 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=5.0 energy=-141.58281723 stress="-0.0012795890124625143 -8.960681870910996e-05 -0.00037096746531179944 -8.960681870910996e-05 -0.000936849820746055 -0.0006247047404175929 -0.00037096746531179944 -0.0006247047404175929 -0.002790059080857111" free_energy=-141.58281723 pbc="T T T" +C 7.94190380 9.85155340 8.24333260 0.10050891 1.28422433 -1.33147514 +C 9.11187220 10.83164100 7.96477840 -0.06906771 -4.09937899 -2.65297408 +C 6.58099120 10.52743940 8.33191800 3.95373517 3.15034586 -0.83294090 +C 11.61907980 10.08748300 11.42210180 -7.30235278 2.52350518 -3.11972527 +C 10.37650260 9.62281940 12.19822080 1.21796694 -1.82497270 -0.57639513 +C 11.44294900 11.57577780 10.99093080 0.86155628 -4.39478668 -1.26822196 +C 10.54731340 8.16777580 12.72718060 -0.93343081 3.64445414 2.62669875 +H 7.93708120 9.08901520 7.48061440 0.04767451 -0.44136599 -0.69874608 +H 8.15690680 9.34437120 9.12440000 0.43786662 -1.09303373 2.13287554 +H 8.93607020 11.29181800 6.99844020 0.10332126 0.30036817 -0.47023856 +H 9.13795000 11.54228240 8.66724960 0.21139102 3.08881631 3.05977869 +H 6.39485980 11.08530120 7.41747340 -0.25634471 0.13252502 -0.47668193 +H 5.83604700 9.90652440 8.50986000 -3.65399278 -3.15875749 0.83302629 +H 6.61110740 11.28135960 9.11490960 -0.12435362 0.30742729 0.46904826 +H 10.61976740 9.80902580 8.64345660 1.60787980 -2.48498686 6.16643547 +H 12.41039580 9.97263360 11.93591040 6.11508719 -0.81490795 4.16363914 +H 10.20738100 10.30275420 12.97450680 -0.30535770 1.13197460 1.71024449 +H 9.49688720 9.65885820 11.57813920 -0.49940099 0.16728472 -0.77287903 +H 10.56985040 11.71412980 10.46715280 -2.44322782 0.18411908 -1.25505131 +H 11.46889260 12.15925160 11.77434220 0.09413254 3.36338152 4.39977590 +H 12.21517720 11.83260760 10.35064000 1.93256904 0.66382272 -1.47854640 +H 11.37781900 8.17045040 13.41114120 0.81881067 -0.22480355 0.44021368 +H 10.68947160 7.49786360 11.99495120 0.50791279 -2.56493382 -2.89208554 +H 9.68834240 7.91174180 13.34227480 -0.44578255 -0.28916223 0.06145678 +H 12.42233720 9.33980500 9.82965180 2.84401578 0.29136562 -1.55691446 +O 10.39121740 10.14002200 7.86189780 -2.39701670 3.02441630 -6.21004167 +O 11.63841600 9.28117940 10.30449800 -2.42410036 -1.86694087 -0.47027552 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=5.0 energy=-139.48541493 stress="-0.00020652623793422916 -0.00019615525898953375 0.00019940724752335622 -0.00019615525898953375 -0.002822647366893846 0.0007236197526219702 0.00019940724752335622 0.0007236197526219702 -0.003226581834291612" free_energy=-139.48541493 pbc="T T T" +C 7.98631540 9.87740560 8.16066080 -1.79569656 6.52760694 4.90008086 +C 9.02642420 10.90773420 7.95581320 2.09989979 0.53884659 -0.83574453 +C 6.56588060 10.53189780 8.31754600 5.18322992 3.40259075 -2.63523442 +C 11.51468940 9.71342700 11.03399180 0.60923154 5.24127063 6.47710604 +C 11.17981900 9.01873800 12.40709680 -1.47598137 -2.38244791 -5.08353697 +C 12.93062420 10.34003440 11.07806820 -1.69195024 -2.45746015 3.03959611 +C 9.77021140 8.34804300 12.30972220 4.78815618 -3.48472160 0.93762312 +H 7.99887280 9.23894380 7.47598300 0.04771712 -5.65443012 -6.09641705 +H 8.21031900 9.44316600 9.07360800 0.43826951 -1.41291108 2.19013305 +H 8.92317580 11.43346040 6.99237820 0.08382736 -0.24891564 -0.18070056 +H 9.03204880 11.72190160 8.68277920 -0.30698600 0.04065945 0.59299667 +H 6.35086040 11.09966660 7.39342020 -0.21093072 -0.19159703 0.02658408 +H 5.88398860 9.87174740 8.48180800 -4.49766319 -4.34022712 0.98111155 +H 6.56661520 11.25527480 9.08849080 0.08619762 0.89724553 1.23597572 +H 10.44901740 9.75407580 8.49166360 0.80693290 -12.81255040 12.06642883 +H 11.43876840 9.09535700 10.29169320 -0.62234551 -3.98362087 -4.60862994 +H 11.92422800 8.25566440 12.50492440 0.71945260 -0.75904170 0.39665630 +H 11.22867180 9.66368440 13.17116440 0.25610063 2.74255763 2.95524370 +H 13.04700320 11.01024280 11.91807700 -0.11871471 0.32031991 0.51095217 +H 13.65952220 9.55619640 11.17094140 0.70365354 -0.63588301 0.06132449 +H 13.09793160 10.83882500 10.23760380 0.90324600 2.35795433 -3.96715720 +H 9.72155720 7.63035200 11.48265780 0.09381253 -0.03223389 -0.18997067 +H 9.07037700 9.01492140 12.20290760 -4.12444307 3.93259311 -0.60782234 +H 9.60673600 7.77028480 13.21920100 -0.25361830 -0.16696102 0.31503017 +H 10.73003960 11.23918820 10.19939580 2.40670658 5.54913143 -9.21249816 +O 10.40399260 10.33279760 7.94811060 -1.97454064 13.27490598 -12.31335658 +O 10.54324840 10.81697460 10.90068700 -2.15356352 -6.26268074 9.04422556 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=5.0 energy=-140.13311028 stress="-0.001117076024431276 -0.00043572855260577773 0.00041713050316905486 -0.00043572855260577773 -0.001893300845000072 3.286175151757651e-05 0.00041713050316905486 3.286175151757651e-05 -0.0031213168542572707" free_energy=-140.13311028 pbc="T T T" +C 7.92460120 9.99194420 7.88680820 -1.14008223 0.65062766 -0.88708669 +C 9.06025620 10.96719160 8.02678520 1.11575023 -4.39467521 3.38364990 +C 6.53353040 10.70674220 7.97210620 2.69124169 -2.74114646 -4.83081096 +C 11.76734260 9.44666180 11.45468720 -2.37988791 5.51680716 4.69873250 +C 10.48940920 9.02785180 12.24502960 0.96392685 -3.01027947 -4.19697589 +C 12.88890840 9.82705360 12.46167240 -1.29455458 1.67836484 -2.40808249 +C 9.28780280 8.62111900 11.31959000 7.09319668 2.45008397 -2.06064879 +H 8.02460820 9.43967240 6.94127380 -0.08210808 0.07211924 -0.18071648 +H 7.95757160 9.24923980 8.63888060 0.24758821 -0.97563735 1.20929814 +H 9.04517660 11.61080560 7.28250200 0.40227122 3.20344544 -4.02862228 +H 8.92763580 11.50232520 8.92009600 -0.31709648 1.15697265 1.67695553 +H 6.46599240 11.40231740 7.16353320 -0.11683626 0.94151154 -0.73208210 +H 5.76251360 10.01220960 7.80071520 -1.26086661 -1.20794894 -0.11535997 +H 6.39788400 11.15913060 8.81718560 -0.76269429 2.81002718 5.29653091 +H 10.64186080 10.29532180 8.91323420 4.41522460 0.39947603 12.78472288 +H 12.06409400 8.74678540 10.85214220 1.70717379 -4.34959082 -3.78454431 +H 10.78709360 8.13443940 12.76304580 0.25338207 -0.70447981 0.73910899 +H 10.21838300 9.72621600 12.90974380 -0.98116059 2.93374848 2.61170845 +H 12.55462000 10.63490200 13.09588040 -0.30840738 0.37477305 0.45633411 +H 13.17730500 9.02175580 13.02573960 0.83569276 -2.26222118 1.59030020 +H 13.73906920 10.20809400 11.90445820 0.58611353 0.05115154 -0.20357247 +H 9.63057800 7.97963000 10.53228000 0.29313970 -0.85038333 -0.52193044 +H 8.98864700 9.47619620 10.82879440 -1.04178001 2.21453044 -1.17971069 +H 8.57012760 8.23980140 11.79772080 -5.82909592 -3.20618422 3.97444273 +H 12.11064180 11.06204020 10.44277980 9.58220730 5.51557932 -2.95863357 +O 10.35085500 10.28898520 8.14502580 -5.26184686 0.07444335 -13.70798025 +O 11.41498020 10.65430320 10.66265220 -9.41049142 -6.34111513 3.37497304 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_2-butanol perturbation=5.0 energy=-140.8928189 stress="-0.0010597887136514132 0.0011932170056541123 2.6985183430283644e-05 0.0011932170056541123 -0.0021140586162771203 0.000734379571343699 2.6985183430283644e-05 0.000734379571343699 -0.0022675050945294636" free_energy=-140.8928189 pbc="T T T" +C 7.82059760 9.88619200 7.93576840 -0.33564228 5.35622158 3.02720265 +C 9.00449940 10.89513420 7.81520500 -0.88919668 -3.51982833 2.81313619 +C 6.50476100 10.71055440 8.20872560 1.77599683 -2.34880358 2.34761563 +C 11.09027200 9.14200840 11.73249060 -3.39527996 0.08401317 -0.92380975 +C 11.72734460 10.03931100 10.71990120 -0.40564104 3.60088386 5.49046722 +C 9.79994160 8.44328800 11.14287340 6.43774054 -2.73547063 0.01585655 +C 12.99044600 10.74740340 11.35583880 -7.26607523 4.75381786 -4.68365481 +H 7.75339780 9.31713620 7.12674240 -0.30864497 -2.52993208 -3.82361501 +H 8.01580700 9.30103340 8.77976140 0.30767128 -1.34516237 1.51463616 +H 8.83434640 11.52139740 7.06767440 -0.86917301 3.05022670 -3.64843637 +H 9.12448680 11.47377780 8.70728080 -0.26419135 0.67839093 1.16645791 +H 6.26917100 11.31159640 7.42191600 -0.79604154 1.91758543 -2.44410980 +H 5.71241400 10.00857200 8.39828100 -0.81686848 -0.42249165 -0.03362435 +H 6.58452400 11.30625060 9.13440900 0.19283346 0.06167150 -0.17266855 +H 10.54877720 9.81568680 8.26666700 0.72210673 -1.03083417 1.97296384 +H 11.75416800 8.41455380 12.03670140 1.89255106 -2.13427747 0.61125229 +H 11.98279300 9.53297020 9.92549120 1.44648196 -2.91364375 -4.50110147 +H 10.96906820 10.78647420 10.47256720 -0.03437222 0.38564446 -0.28847607 +H 9.11395120 9.08386420 10.91285900 -4.27488117 4.07743839 -1.46702843 +H 10.12711440 7.84444280 10.27718020 -0.20361644 0.15974598 -0.30658038 +H 9.47283300 7.72741880 11.81209600 -1.04999877 -1.55414698 1.80961522 +H 13.64212600 10.14585340 11.60397540 6.76610153 -6.22457578 2.46652656 +H 12.69102560 11.34218480 12.14837100 -0.75274744 1.09378826 2.00838506 +H 13.33536840 11.45341660 10.61889240 0.66964872 0.34139647 -0.57003685 +H 10.29159720 9.33535740 13.50085780 -1.86320659 -2.77356745 2.81810548 +O 10.18371500 10.24960840 7.53028160 1.27396087 0.12986215 -2.73519861 +O 10.68653520 9.85987920 12.88269220 2.04048418 3.84204748 -2.46388031 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=5.0 energy=-76.73745815 stress="-0.0008207551046047571 -0.00019248005868792166 -0.00012156226565255346 -0.00019248005868792166 -0.000863827590561731 0.00014571878466396857 -0.00012156226565255346 0.00014571878466396857 -0.000999299989286175" free_energy=-76.73745815 pbc="T T T" +C 8.39029740 9.35875180 9.99380580 -1.10700465 3.29501130 -3.25465551 +C 9.59516440 10.30570040 10.01471600 -0.74540366 -0.49292988 0.09079724 +C 7.00199980 10.12072220 9.98535340 5.87065668 1.76537770 -0.50250739 +H 8.45324180 8.82684940 9.05441460 0.09404831 -0.65132962 -0.45240465 +H 8.42576780 8.70395820 10.76083140 0.18818162 -2.37419504 2.85711562 +H 9.64514960 10.97392880 9.16445260 -0.32027715 0.28333133 -0.53872435 +H 9.56780920 10.92159340 10.89425280 -0.11842733 0.70549202 0.94217634 +H 6.98995360 10.83316980 9.18634920 -0.12465110 0.40082672 -1.03570857 +H 6.23824040 9.51787600 9.94944080 -4.36357963 -3.46414836 -0.20517558 +H 6.99874960 10.71690620 10.83420340 -0.42594131 1.19408023 2.15554969 +H 10.84277380 8.99984860 10.63320340 0.15739860 -3.60331850 3.97273423 +H 14.00957240 10.07261540 10.22639700 2.15773522 -1.72797707 -1.36808631 +H 12.60430800 10.38459700 10.33404760 -5.41963188 -1.41314322 -2.06467226 +O 10.81009960 9.59959880 9.97381440 0.89211418 2.90904521 -4.00090692 +O 13.40195840 10.61475800 10.65241740 3.26478211 3.17387720 3.40446842 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=5.0 energy=-76.57141763 stress="-0.0007001132056463971 7.971627992937945e-05 -0.0005754298046988453 7.971627992937945e-05 -0.000715390859609278 0.0001441383346891489 -0.0005754298046988453 0.0001441383346891489 -0.0014367434963884352" free_energy=-76.57141763 pbc="T T T" +C 8.52379860 9.50414900 9.91891560 -2.40131532 -0.02363437 0.67216004 +C 9.60416420 10.48287560 9.80269720 0.63348878 -0.45309643 -1.26756536 +C 7.10310160 10.11625600 10.21057580 1.30147891 -2.21617527 -3.82019726 +H 8.46904420 8.87483900 9.06577020 -0.09448662 -0.60578515 -1.35148292 +H 8.70355640 8.81435200 10.71154100 0.50202386 -0.72906740 1.18272770 +H 9.41619460 11.13483660 8.94934380 0.27860498 0.16497591 -0.43113400 +H 9.60038960 11.09363280 10.64804000 0.22547041 1.41972833 1.89122646 +H 6.81827300 10.72326460 9.35600220 -0.17977355 0.51468212 -0.25135859 +H 6.35807020 9.33484620 10.25891620 -0.31853529 -0.51829284 0.19781615 +H 7.09278880 10.66022680 11.05023740 -0.05065298 2.25009011 3.42404753 +H 10.99496020 9.22191960 10.24293880 0.58017472 -4.03111494 3.95904976 +H 14.05602240 9.98538080 10.32676100 1.98754489 -0.67255772 -1.15306169 +H 12.70434180 10.41159280 10.30235580 -8.46461265 2.26347041 -7.02049260 +O 10.88479300 9.85666720 9.63056520 -0.58358166 4.21541073 -4.24892417 +O 13.32741520 10.24572360 10.83997800 6.58417154 -1.57863352 8.21718896 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=5.0 energy=-75.81069268 stress="-0.0003521672721190166 -0.0003855031973263956 -8.776054910212807e-05 -0.0003855031973263956 -0.0014194580363208857 0.0004591531236004914 -8.776054910212807e-05 0.0004591531236004914 -0.002144181094269529" free_energy=-75.81069268 pbc="T T T" +C 8.48205020 9.46146260 9.95097060 -1.96532530 -0.16473871 1.81785112 +C 9.60834520 10.41439720 10.09177920 1.35893726 -5.13238739 -3.01189441 +C 7.07282220 10.11079520 10.02683100 4.50186999 -0.31585101 -0.30620017 +H 8.52126820 8.91176220 9.06601180 0.44508421 -0.92115585 -1.96861038 +H 8.51950020 8.69068380 10.73747980 0.15730450 0.00780959 0.25597275 +H 9.58895660 11.05020320 9.29171580 0.29671380 1.99571281 -2.32062550 +H 9.56706560 10.91697180 10.92193500 -0.09329320 3.01256709 5.12309458 +H 6.95644560 10.77356760 9.26371500 -0.36412301 2.16503539 -2.56501677 +H 6.33099360 9.45782920 9.97777560 -3.32685346 -3.35150483 -0.23003920 +H 6.98543880 10.63437040 10.88647280 -0.38262662 1.86656269 3.18911558 +H 10.95257780 9.11888100 10.58750200 0.95666072 -9.73985445 10.78002967 +H 14.01496980 10.43166440 9.70689520 0.57252290 -0.14022321 -0.36626504 +H 12.59811180 10.52176320 10.11899880 -2.83843667 -0.77121162 -0.65975158 +O 10.88645520 9.66698140 9.98936060 -1.61164140 10.54533752 -10.78661970 +O 13.44680860 10.78195280 10.39624580 2.29320629 0.94390199 1.04895907 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=5.0 energy=-76.18505569 stress="-0.0008813718672882035 -0.000354761162172115 -3.532332157720623e-06 -0.000354761162172115 -0.0010337988199908704 0.0005897605405877109 -3.532332157720623e-06 0.0005897605405877109 -0.0010900319461208806" free_energy=-76.18505569 pbc="T T T" +C 8.39307040 9.45054340 9.94850300 -2.83854645 -3.93524751 -0.07146911 +C 9.50508980 10.27664660 10.03133060 4.43870731 1.15522601 -0.58726229 +C 7.09599180 10.12462340 9.99737760 -2.83243044 0.71155935 0.37636516 +H 8.39513400 8.82142580 9.05942580 0.33214522 -0.17401498 -0.57338887 +H 8.37466840 8.70173240 10.75528400 0.27741632 -0.10385486 0.34350369 +H 9.57780040 10.97668720 9.19554380 0.20066604 0.03812356 -0.36816957 +H 9.51455920 10.88282720 10.89645320 -0.09412925 0.94495338 1.49948060 +H 6.91581680 10.81879740 9.19446480 0.16681491 0.57003708 -0.84155981 +H 6.17182180 9.48552400 9.97532180 0.87002338 -0.14762632 -0.05043563 +H 6.93026620 10.72278040 10.89059800 0.24387396 0.27889171 0.59173821 +H 10.76964720 8.94499280 10.61476560 -0.35629807 -10.62647656 11.17302301 +H 13.96015460 10.03693060 9.55276140 1.04960198 -0.47435651 -1.05422480 +H 12.61983240 10.18664620 10.06991180 -5.08574779 -1.06133644 -0.89599953 +O 10.77742240 9.50587580 10.03249780 -0.40242472 11.25701247 -11.49486099 +O 13.46991660 10.39314360 10.27630980 4.03032761 1.56710963 1.95325995 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=5.0 energy=-76.91699024 stress="-0.0009095785639864956 -0.00033594884796860975 5.011546102820277e-05 -0.00033594884796860975 -0.0007995095006194712 0.00029370763116305735 5.011546102820277e-05 0.00029370763116305735 -0.0009581045061271188" free_energy=-76.91699024 pbc="T T T" +C 8.41828980 9.45493860 9.95739160 -2.88175142 -1.50358989 -2.48544425 +C 9.59990420 10.28963700 9.99588900 -0.10865846 0.74875161 -2.20401370 +C 7.03933900 10.14914940 10.01597960 2.02847166 0.36729236 1.41677335 +H 8.39322700 8.81033460 9.02734720 0.29221053 0.51415635 0.42490751 +H 8.39779920 8.73885620 10.71908760 0.32344641 -1.37159172 1.78673675 +H 9.55577540 11.00673600 9.15589620 0.31266459 -0.09640754 -0.08087865 +H 9.53779300 10.86929200 10.84292300 0.23156094 1.75638576 2.59273995 +H 6.92106400 10.81474860 9.22673820 -0.19643924 1.49693126 -1.81930483 +H 6.21114360 9.50923940 9.99734760 -1.20226151 -1.51029927 -0.02882454 +H 6.95035400 10.74182420 10.92462800 -0.01819988 0.25824933 0.45385984 +H 10.81779980 8.96646200 10.56596360 0.21982553 -3.44222780 3.60259796 +H 12.54582940 10.38109540 10.00153180 -5.64845546 -1.84705044 -1.22420459 +H 13.86760040 10.55662320 9.43809240 2.19088768 -0.38100038 -3.17088392 +O 10.79550420 9.57801420 9.91053760 0.93950811 2.75969616 -3.65924355 +O 13.36911500 10.65341160 10.19061720 3.51719053 2.25070421 4.39518267 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=5.0 energy=-76.41611113 stress="-0.00035454040623584165 -0.00020777352239341828 0.0001057101369482173 -0.00020777352239341828 -0.0009453871691397484 0.000464809784596752 0.0001057101369482173 0.000464809784596752 -0.001445958541601508" free_energy=-76.41611113 pbc="T T T" +C 8.37662640 9.36257260 9.99152040 -1.20502543 5.00616843 -2.99136505 +C 9.56731980 10.38341920 10.02096220 -1.35664947 -3.83639971 -2.88758023 +C 6.96876440 10.08565340 10.03097240 7.78510124 3.98969779 1.82802322 +H 8.41738440 8.83485180 9.07375160 0.30981756 -0.81975041 -1.18683866 +H 8.45711500 8.73097000 10.74171940 0.42458473 -3.26944231 3.93746498 +H 9.52434360 11.00970480 9.17368940 -0.38304904 1.18571823 -1.13457565 +H 9.56668300 10.91913460 10.86150960 0.04914527 2.40207062 3.78699893 +H 6.90723940 10.77393620 9.25249480 -0.16460760 1.25005823 -1.85976260 +H 6.24861880 9.48885220 10.01092340 -6.36378795 -5.32794515 -0.04523697 +H 6.96316540 10.71523780 10.92570940 -0.35038583 -0.04853750 0.39708034 +H 10.88781560 9.06329680 10.46447280 0.59165857 -3.27332594 3.40017673 +H 13.96166520 10.69189740 9.48080280 1.64489520 0.09168653 -2.42606773 +H 12.54859900 10.41876400 9.96133820 -0.03295225 0.03218995 0.04149651 +O 10.77323760 9.68130000 9.82111780 0.73730365 2.74412144 -3.22741921 +O 13.45540080 10.66584140 10.25103360 -1.68604864 -0.12631021 2.36760538 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=5.0 energy=-76.35844766 stress="-0.0008689560576067046 -0.00013831749703684104 -2.425904204031686e-05 -0.00013831749703684104 -0.0014835242314378428 0.0005177556701493969 -2.425904204031686e-05 0.0005177556701493969 -0.001489449158737843" free_energy=-76.35844766 pbc="T T T" +C 8.37547220 9.42275780 9.94807700 -1.67150435 0.59274207 -0.10882902 +C 9.56208160 10.28627140 9.94400320 1.18750805 -3.68036557 2.19846425 +C 7.06094280 10.16479700 10.02935040 1.22108081 0.51707672 0.02632680 +H 8.32793120 8.82105320 9.09400760 0.23085496 -1.08677787 -1.87294495 +H 8.37703860 8.72746740 10.73541540 0.35886450 -1.11173713 1.66343458 +H 9.58175380 10.89026600 9.15100380 0.35391720 2.49400924 -3.49443593 +H 9.56706680 10.85829200 10.81507360 0.13699265 1.43042747 1.85909434 +H 6.92165040 10.84419920 9.23304660 -0.00697579 1.01863226 -1.40095509 +H 6.20772160 9.57082680 10.02704480 -1.58573783 -1.67411547 -0.01436287 +H 6.98674700 10.75912760 10.89891820 0.04131436 0.88032846 1.49348474 +H 10.75785920 8.88037400 10.53330640 -0.47671190 -6.79878731 7.29119247 +H 13.95169700 9.96679460 10.19091960 3.96033540 -4.32390982 -0.59303478 +H 12.56514500 10.30037960 10.08752680 -4.64316173 -1.72160502 -1.06473170 +O 10.77821760 9.46495380 9.92084720 0.22315806 7.39873750 -7.60999628 +O 13.37789940 10.63383680 10.28236640 0.67006560 6.06534449 1.62729345 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=5.0 energy=-76.88527838 stress="-0.0003305627439099379 -4.552546770004648e-05 -0.0001659452001410705 -4.552546770004648e-05 -0.0008516992835150975 0.00047532501730036483 -0.0001659452001410705 0.00047532501730036483 -0.0015349912912672556" free_energy=-76.88527838 pbc="T T T" +C 8.42767280 9.39597420 9.90227120 -0.02608269 3.47302175 2.04054419 +C 9.66440520 10.31832040 9.88093780 -1.22745420 -1.16512158 1.83409291 +C 7.09363040 10.16619340 10.01889760 2.27991226 -2.60534010 1.49048895 +H 8.43996060 8.83452020 9.07348800 0.01918223 -2.30577539 -3.48604428 +H 8.53740740 8.74801400 10.72424220 0.05942895 -1.14047756 1.46063663 +H 9.57993180 10.96658640 9.08033600 0.13926360 1.42012562 -2.17667992 +H 9.64303380 10.96907280 10.76481960 0.12911475 0.05720880 0.44401049 +H 6.94650600 10.78478740 9.24566260 -0.59321665 2.49275469 -3.21393729 +H 6.30281880 9.48187600 10.08163120 -1.47698377 -1.22847323 -0.05160444 +H 7.06931360 10.71452460 10.90402020 0.01687403 1.26224081 1.83717160 +H 10.92058100 8.99881740 10.41071560 0.36134356 -4.82949391 5.09112211 +H 14.07704800 10.42315540 9.73040180 0.71590730 -0.05025903 -0.85573834 +H 12.61920540 10.32793420 10.08032640 -3.39115869 -0.57967888 -1.52452228 +O 10.87027560 9.60075700 9.77889960 0.26158766 4.55923045 -5.26934388 +O 13.45045820 10.46414400 10.44164360 2.73228167 0.64003756 2.37980355 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=5.0 energy=-76.38114413 stress="-0.0009807410616286532 0.0003029537091595039 0.00030727572329334045 0.0003029537091595039 -0.0012441063201912876 -0.0005774535516178217 0.00030727572329334045 -0.0005774535516178217 -0.001411372080108685" free_energy=-76.38114413 pbc="T T T" +C 8.40814780 9.46787860 9.95244380 -3.62341414 -0.40062113 1.04768155 +C 9.57523980 10.30594860 9.98640020 -2.37549866 1.21654976 0.20321301 +C 7.01396380 10.20301960 10.10289380 2.65568635 -2.07000818 -3.60831765 +H 8.38607020 8.84941380 9.10602900 -0.04639526 -0.80971961 -1.94208676 +H 8.41179620 8.72977580 10.72745540 0.37300999 -0.67794576 1.26749505 +H 9.54906060 10.95850060 9.17920040 -0.04805427 1.65340576 -1.95989341 +H 9.51927280 10.90076420 10.83253300 -0.08845845 1.76947490 2.33618031 +H 6.91039800 10.80160560 9.22392960 -0.14428080 1.13744336 -0.69403266 +H 6.22064540 9.52367740 10.00192940 -1.25587887 -1.36779590 0.25638489 +H 6.94608300 10.74356500 10.93882920 -0.29584789 2.28970054 3.48822088 +H 10.80774460 8.97274600 10.58706120 -0.09905092 -0.36958228 0.42698761 +H 12.54672900 10.27754860 10.04775620 -0.70900063 0.21185820 0.16033668 +H 13.84643340 9.91013100 9.62103700 4.44473227 -5.51175045 -6.57390127 +O 10.70958640 9.65278660 9.91294220 4.99641443 -2.40140138 -0.78443047 +O 13.49347740 10.40938940 10.21270560 -3.78396315 5.33039216 6.37616222 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_h2o perturbation=5.0 energy=-76.60430261 stress="-0.0006850540045029224 0.00014432629149496577 -3.4231775253726136e-05 0.00014432629149496577 -0.001021493703473719 8.50529824433199e-05 -3.4231775253726136e-05 8.50529824433199e-05 -0.0012714614503504806" free_energy=-76.60430261 pbc="T T T" +C 8.38309580 9.33581140 9.90679240 1.23650640 3.59973551 4.16921299 +C 9.59495600 10.33374380 9.95695080 -0.91556092 -6.09608319 5.02480214 +C 7.15202180 10.11781520 9.99655160 -1.41950168 0.18493210 0.34477702 +H 8.43742280 8.80256180 9.08524360 0.30562029 -2.88529183 -4.38760269 +H 8.41970160 8.67745560 10.77553500 0.36067072 -0.33271797 0.24855991 +H 9.62578720 10.92749420 9.20165720 0.14116429 3.97222118 -5.10781013 +H 9.56968760 10.85165580 10.88591420 -0.44579605 1.11176685 1.02571054 +H 6.99714600 10.80225920 9.21907700 0.10897917 1.26342790 -1.78609005 +H 6.26376380 9.53812700 9.96211080 -1.11854189 -1.12935753 -0.01708081 +H 7.00591100 10.72522820 10.86433140 0.39106944 0.43658696 1.22044685 +H 10.86221260 8.93297420 10.61574260 -0.33587201 -1.60027725 1.92176445 +H 12.68375700 10.17229480 10.15491880 -2.85538807 -0.29568263 -0.79935737 +H 13.71831640 11.12620040 10.58866240 0.69382368 3.90075139 0.88800894 +O 10.78907880 9.58478440 9.95990340 1.74100274 1.47223782 -2.63082145 +O 13.57702900 10.25286140 10.39304660 2.11182388 -3.60224931 -0.11452035 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=5.0 energy=-117.50734718 stress="-0.002620736831063863 -0.0002835667766598333 0.0006060089052573948 -0.0002835667766598333 -0.0012888161349957454 -0.00027046953773649776 0.0006060089052573948 -0.00027046953773649776 -0.0009474605797468394" free_energy=-117.50734718 pbc="T T T" +C 6.94902820 9.82196340 8.99415620 -0.63014251 4.26885277 1.25734820 +C 7.98745980 10.94537860 8.76430500 0.46161517 -1.86714019 1.38378523 +C 5.63128660 10.20299220 8.40109460 0.29619319 0.48888105 -0.55510006 +C 11.42671540 10.03121660 11.68113680 0.49442180 2.81920691 0.54419186 +C 12.29189380 11.10855600 12.39530120 -0.68734026 -5.29699432 1.28483470 +H 7.29749480 8.96934580 8.61065340 1.47433088 -3.73026432 -1.70151829 +H 6.82819580 9.69181420 10.05844560 0.06317056 -0.14033666 0.77988318 +H 8.13906360 11.09797900 7.72143400 0.26669073 0.16785327 -1.36085961 +H 7.64080400 11.86356320 9.19034540 -0.25525071 0.86119257 0.46321961 +H 5.67630860 10.37437140 7.33837080 0.23649340 0.07979555 -0.88347980 +H 4.89935740 9.46587120 8.53415540 -1.28317628 -1.51369508 0.31049266 +H 5.20347280 11.09760540 8.80592460 -0.15565796 0.93656359 0.60699853 +H 9.56477560 9.83660840 9.16967040 1.59737938 -4.18113537 -1.43761062 +H 10.51219680 10.48465240 11.29591120 -0.10796215 -0.00916200 -0.47454722 +H 11.10858880 9.27338720 12.33465460 -0.27261022 -1.42056048 1.04359191 +H 13.15860080 10.61143680 12.83881380 0.35284906 0.07455451 -0.03622501 +H 12.57164360 11.82774620 11.78172040 1.38147652 3.54558295 -3.01498195 +H 11.74122720 11.47622000 13.19380940 -1.30684535 1.00551452 1.67683776 +N 12.15717720 9.38645340 10.55194240 -15.88660442 -1.30617905 3.61312001 +O 9.24524380 10.63727060 9.43179080 -2.08050331 4.62734093 1.14028902 +O 13.21692500 9.54286080 10.40584180 18.10797616 2.76851212 -2.44842896 +O 11.42038480 8.68605660 9.88174600 -2.06650368 -2.17838329 -2.19184115 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=5.0 energy=-118.08562763 stress="-0.0008947900258862647 0.0010451496222456925 -2.0019303479777752e-05 0.0010451496222456925 -0.0014001968702301016 -0.00041071139814250374 -2.0019303479777752e-05 -0.00041071139814250374 -0.0009537230977924404" free_energy=-118.08562763 pbc="T T T" +C 6.97187320 9.76263000 8.63374880 -0.18036319 4.31285613 3.27527912 +C 8.00493220 10.90837760 8.35688780 -1.11474483 -2.99883744 0.90699793 +C 5.57895600 10.33292900 8.57029860 -0.47820614 -1.89786177 -0.42453064 +C 12.38979480 10.06965640 12.27171860 1.84393386 -1.21071339 -4.24393654 +C 13.74984780 10.40330600 11.58555240 -4.09054257 3.77133552 3.64050244 +H 7.10026420 8.99696380 8.00230400 0.67636263 -3.03919562 -2.60833512 +H 7.15068820 9.43040680 9.67286120 0.10961776 -0.25378604 -0.10946330 +H 7.83768560 11.25205440 7.40484520 -0.69374202 1.22236703 -2.71234867 +H 7.90910860 11.70751140 9.02864620 -0.45270981 1.49655042 1.46828993 +H 5.31894420 10.67962880 7.60078960 -0.15942301 0.39976490 -1.44219999 +H 4.81158900 9.59042740 8.81327840 -0.11639272 -0.28705344 0.09578826 +H 5.39123440 11.13862780 9.20226520 -0.02631578 1.68347041 1.55049999 +H 9.57987860 10.10894440 9.20779000 -0.26936028 0.15477120 -0.37145004 +H 11.90472980 10.83268540 12.71780140 -1.49830431 2.89951160 1.48053610 +H 12.53071360 9.28379520 12.90907620 0.25452296 -2.33893242 1.96353167 +H 14.16984480 9.65549220 11.14397660 2.45888859 -4.87299784 -2.76196481 +H 13.58900180 11.21820660 10.94549820 -0.15863741 1.26819033 -1.40982181 +H 14.35672080 10.78616360 12.36391200 1.08883025 0.36219014 1.05598796 +N 11.41584040 9.52663800 11.19597980 5.09330721 -2.05319630 1.28269124 +O 9.27697840 10.40987520 8.31812060 2.70077317 -0.80203242 0.37013891 +O 10.38170140 10.06961780 11.08362500 -4.79760107 2.30330563 -0.77200144 +O 11.83336140 8.55470280 10.54772200 -0.18989328 -0.11970665 -0.23419119 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=5.0 energy=-117.8937405 stress="-0.0006854378635556733 0.0004322922835150136 -0.00034876045046830837 0.0004322922835150136 -0.0011614450590789697 -8.171987301538834e-05 -0.00034876045046830837 -8.171987301538834e-05 -0.0023351348605573164" free_energy=-117.8937405 pbc="T T T" +C 6.62577220 9.75821060 8.48521000 -2.42171222 3.54863508 -3.17975296 +C 7.63980820 10.77398380 7.99592840 -0.97554280 -1.34804033 0.13589329 +C 5.21260860 10.42108980 8.63522700 2.53644397 -1.28995298 2.62701891 +C 12.10932820 10.71983600 11.25869800 3.31162937 2.27246592 0.56134220 +C 10.86559740 10.44278100 10.61801380 -1.48892695 0.62848049 1.28971793 +H 6.54807220 9.04034980 7.72757780 -0.09091646 -1.62684704 -1.27823006 +H 6.91774620 9.32630820 9.33386160 1.29881088 -1.82322471 3.81138304 +H 7.37772880 11.25506900 7.09335400 -0.90896711 0.52751362 -1.42256992 +H 7.74137280 11.53530840 8.68515960 0.10370892 2.17121579 2.12111507 +H 4.87782760 10.82082840 7.77185160 -1.08679576 1.30494108 -3.31367583 +H 4.49815200 9.71206500 8.98601540 -0.76827146 -0.72850913 0.43253381 +H 5.27505800 11.23309240 9.34612060 -0.06145549 0.44959160 0.58685505 +H 9.13642700 9.69340180 8.40834000 1.46514465 -2.89591301 3.67028184 +H 12.09640040 11.31731580 12.14959420 -0.61899061 0.66417176 0.69915584 +H 12.87723860 11.21836420 10.61614160 -0.57135861 -0.12606719 -0.11774994 +H 11.01288100 9.84705740 9.81278840 0.36823486 -2.08897188 -2.81280602 +H 10.19568840 9.98100580 11.30498260 -0.88987594 -0.61110807 0.69808468 +H 10.42697020 11.34405900 10.29787420 -0.75237920 1.42532902 -0.56781218 +N 12.81017500 9.54563420 11.69525060 0.52367971 -2.79651412 0.87105432 +O 8.86799720 10.22428780 7.73806020 0.89283871 1.70755235 -4.18341890 +O 12.87417920 9.20719700 12.87213160 -0.57943360 1.15895822 2.30643031 +O 13.27401660 8.77723380 10.87273880 0.71413512 -0.52370646 -2.93485047 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=5.0 energy=-117.4841519 stress="-0.0013960196778325129 0.0005955654998408026 -0.0011089675488541494 0.0005955654998408026 -0.002015705314928036 -0.00025037703383769163 -0.0011089675488541494 -0.00025037703383769163 -0.0021450076011494874" free_energy=-117.4841519 pbc="T T T" +C 6.93883580 9.86416340 8.87659680 2.23592631 1.13894929 0.21329281 +C 8.13367560 10.87813340 8.79365360 -1.76688217 -2.59465295 -3.51583561 +C 5.64433400 10.43670800 8.44356440 2.52477779 -5.41649026 -2.64908864 +C 11.76217180 8.76017320 10.49029820 -0.65682153 -2.37161269 0.60029603 +C 10.72063680 8.15766860 11.48194600 0.79057392 1.08783962 -4.99599685 +H 7.27446520 8.97063720 8.36520760 -0.12615297 -0.40701400 -0.72379055 +H 6.93739860 9.56021720 9.89154600 -0.29019729 -0.38435862 1.61698134 +H 8.22310560 11.18135020 7.73056760 -0.25433214 0.35165083 -0.14449297 +H 7.95580780 11.68939300 9.35687260 -0.92343095 3.39250897 2.30707055 +H 5.70433060 10.62664260 7.42536360 0.01886724 0.81773102 -2.35588280 +H 4.92812540 9.68365380 8.51807800 -1.76823510 -1.38816196 0.33068417 +H 5.37240320 11.20663540 8.92168860 -2.08496551 6.12465577 3.84204765 +H 9.97768940 10.79017740 9.34987280 2.63893269 2.28588418 0.75017377 +H 11.35735440 8.88557580 9.51561520 -0.57498769 0.10820933 -0.97912891 +H 12.63403160 8.10837940 10.44697900 0.32205995 -0.10551166 -0.00400314 +H 11.07314820 8.08766720 12.39029520 1.96226985 -0.36602433 4.99396125 +H 9.87767640 8.73869000 11.40588700 -2.30376818 1.72684053 0.16251925 +H 10.43450280 7.23440520 11.10007260 -0.39383767 -2.13337823 -0.66795975 +N 12.21037220 10.02715200 10.96752180 -1.53873297 -0.77142628 -2.16903428 +O 9.26952600 10.24359560 9.15477280 -0.13824330 -3.88747954 0.39001444 +O 11.84459140 11.03498660 10.43658880 -2.22218358 3.56080559 -2.98205903 +O 12.92188400 10.06287340 11.88643700 4.54936330 -0.76896460 5.98023129 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=5.0 energy=-117.9864468 stress="-0.00019618698458042063 0.000328354579120819 0.00013134189905662617 0.000328354579120819 -0.0015629096489684592 -0.00031162163616561996 0.00013134189905662617 -0.00031162163616561996 -0.0018731584901678774" free_energy=-117.9864468 pbc="T T T" +C 6.93883180 9.82505220 8.82679320 -0.18251142 0.61216014 -1.80152864 +C 7.99842700 10.85612040 8.61137900 0.78437961 0.11850660 -0.36200503 +C 5.53985300 10.35007040 8.52095540 1.52595162 -4.97690738 -1.32580538 +C 12.13698500 9.65617380 12.17940520 2.09079711 1.91914911 0.11192754 +C 10.70425000 9.77305380 12.40425680 0.49158029 -0.41000226 -5.07023873 +H 7.20384720 8.95290660 8.23710800 -0.10468580 -0.43819728 -0.42718571 +H 6.99134260 9.52613220 9.80960980 0.04689278 -0.89840698 2.81192680 +H 8.02563920 11.19116660 7.58625520 -0.10984125 0.12971416 -0.82602266 +H 7.80573640 11.74361460 9.18565860 -0.33776585 0.87738804 0.74554582 +H 5.48210320 10.59182220 7.51277360 -0.20217492 0.70270290 -2.25479436 +H 4.81142920 9.54964040 8.67498380 -0.23333193 -0.10791849 0.15630956 +H 5.29590700 11.12455220 9.06438740 -1.32532725 4.32387314 3.10525263 +H 9.38735260 10.11868280 9.73480340 0.20871585 -0.82422983 2.36453977 +H 12.57040860 8.76535660 12.47243240 0.65931197 -2.34913093 0.93632042 +H 12.74215280 10.44434040 12.64620040 -0.27037622 0.24865894 0.27034235 +H 10.37497460 10.68589240 11.99736420 -0.70957043 1.57101001 -0.50076545 +H 10.20956360 8.98253720 11.86236040 -0.55787859 -0.63322420 -0.18318413 +H 10.48782080 9.72853020 13.34999140 -1.32787019 -0.32118238 5.63320297 +N 12.55515760 9.74953220 10.76622720 -0.75014714 4.88642324 -0.05831126 +O 9.34031840 10.42218380 8.85768680 -0.09323124 0.47743918 -2.18225622 +O 12.64175620 8.77920340 10.11478500 0.42544154 -5.41774361 -2.25792128 +O 12.71456580 10.88153980 10.24141280 -0.02835856 0.50991785 1.11465097 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=5.0 energy=-117.10288671 stress="-0.0014496451825893478 2.8857586235975615e-05 3.743723957852425e-05 2.8857586235975615e-05 -0.0008170278251509986 -0.0009585426413432284 3.743723957852425e-05 -0.0009585426413432284 -0.0028197096196199848" free_energy=-117.10288671 pbc="T T T" +C 6.97787680 9.86501760 8.88062660 -0.93722615 1.66434341 -1.93432965 +C 8.01682940 10.96159140 8.67022800 1.75539639 -5.62135822 -3.09495868 +C 5.54553920 10.38129740 8.53905540 3.90113829 -3.54669574 -2.20535678 +C 12.23718700 9.43390780 10.04926340 0.73287707 -2.11803269 -3.56421263 +C 12.25405900 7.85998860 10.19307680 -0.51095044 6.16080415 7.28828119 +H 7.22250700 8.96938260 8.32313700 0.17472824 -0.26453690 -0.57050857 +H 6.98492580 9.57841400 9.86213900 0.09256914 -0.81284006 3.09067157 +H 8.03733660 11.18555480 7.60220300 0.05315241 0.30929591 -0.28410166 +H 7.81128880 11.77355800 9.17470180 -1.01411070 4.54978411 2.98706787 +H 5.51893400 10.60697060 7.51394700 -0.09077586 0.70081644 -1.78913694 +H 4.87360520 9.61438620 8.65265400 -1.94133290 -2.09812687 0.55337559 +H 5.27671440 11.15025780 9.06879240 -1.49864651 4.59654357 3.18655729 +H 9.48363900 10.44289300 9.82498900 0.98808604 -0.00653776 6.60711430 +H 11.50417300 9.67770760 9.25064700 0.07468383 0.17931077 0.55176310 +H 13.22559440 9.73217160 9.67684220 0.07313902 0.22719354 0.25965018 +H 12.96720120 7.63481400 10.96454840 0.75367726 -0.40808807 0.44132250 +H 11.33185900 7.59996880 10.58187260 -2.29296672 -0.86886021 0.71161756 +H 12.43718120 7.40596080 9.40255320 1.78373194 -3.91818226 -7.56500900 +N 11.94531980 10.13921340 11.25926120 -1.13937257 -2.04969717 -3.71599123 +O 9.35854900 10.44490720 8.95417480 -1.51066226 0.50698684 -6.55700590 +O 10.80049120 10.38890680 11.45888020 -5.20753469 1.19203396 0.98434928 +O 12.82325280 10.38648400 11.97452680 5.76039919 1.62584323 4.61884062 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=5.0 energy=-117.75035744 stress="-0.00040672277421862626 -0.0003538020107402132 -0.00023501873333539534 -0.0003538020107402132 -0.002150005851589568 0.00037390069997456305 -0.00023501873333539534 0.00037390069997456305 -0.0015689201723246117" free_energy=-117.75035744 pbc="T T T" +C 7.00620320 9.79280140 8.83598540 -0.48781721 1.58587966 -4.09087635 +C 8.09055760 10.86732260 8.52544000 0.60976106 -4.15560740 3.59455154 +C 5.57065600 10.31641460 8.51887160 3.56943229 1.58634036 -1.11482654 +C 12.92228320 9.48307180 11.63993700 -0.54550386 -0.74347688 -2.16377695 +C 13.44137960 8.77815760 10.35254980 -3.04411964 -2.89858197 5.58040964 +H 7.21436440 8.95739120 8.15374400 0.05566693 -0.26399168 0.10795245 +H 7.07396080 9.46716460 9.79734080 0.28342323 -0.98532737 3.10148468 +H 8.01071400 11.22213280 7.60125820 -0.24903818 1.33640018 -4.32356392 +H 7.96116920 11.65313740 9.18346040 -0.30677526 2.15967374 1.73632869 +H 5.50442520 10.65782920 7.47666520 0.00374191 -0.17434551 -0.15658812 +H 4.86460920 9.62060160 8.69555880 -2.62888687 -2.58936037 0.63879804 +H 5.38310880 11.17969320 9.10098060 -0.44175529 1.18707981 0.97518393 +H 9.56769740 10.05371980 9.53437640 0.53765342 -1.32525058 4.47880711 +H 13.52875240 10.27386160 11.90606240 1.54496962 1.92268847 0.67942600 +H 12.80463740 8.82800360 12.46531440 -0.18966416 -0.97967159 0.86443456 +H 12.79012720 7.92496560 10.16771820 -0.27140952 -0.11634545 -0.33985059 +H 13.49743900 9.36726300 9.59453840 0.33031652 3.95379121 -4.99737219 +H 14.35065460 8.38124040 10.60826440 2.74468497 -1.00249094 0.49691055 +N 11.56268820 10.10150060 11.39302660 3.01891789 -5.56456842 0.12801157 +O 9.42431100 10.32220240 8.68603840 -0.93704157 1.62858758 -4.95416952 +O 11.42529560 11.23862700 11.48671480 -0.75433634 7.95244507 0.71188798 +O 10.71187460 9.30492300 11.09399600 -2.84221995 -2.51386793 -0.95316255 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=5.0 energy=-117.72289485 stress="-0.0009925832142063922 3.2653472358045785e-05 -0.00010531266516406281 3.2653472358045785e-05 -0.001365587271462949 -0.000912916822659456 -0.00010531266516406281 -0.000912916822659456 -0.0013460945703496314" free_energy=-117.72289485 pbc="T T T" +C 6.94082720 9.79167300 8.83720020 0.92595351 0.20209251 0.65843738 +C 8.09726380 10.78270480 8.55898120 0.10764112 -3.43631895 2.86873788 +C 5.56078440 10.31183940 8.51598380 4.37659805 2.58880714 -2.19248353 +C 12.06220380 8.95087420 10.42818880 -0.44640473 -2.11837672 1.06521177 +C 11.91683340 7.75736800 11.45113660 0.08163515 9.43902449 2.54184594 +H 7.17279540 8.91114340 8.27684240 0.09479814 -0.98542894 -0.70101406 +H 7.01381720 9.46976420 9.88591400 -0.06039383 0.08257475 0.22120707 +H 8.05616260 11.06649920 7.60426440 0.01741017 1.16718790 -4.27242856 +H 7.96685740 11.61022820 9.15040980 -0.37352265 2.52350026 1.69933290 +H 5.55051800 10.64641440 7.46572700 -0.20166633 -0.10511163 -0.10427606 +H 4.85546020 9.65249500 8.66119500 -3.92760417 -3.71679454 0.80187275 +H 5.38057600 11.17022200 9.07714400 -0.59623105 1.78410158 1.28365951 +H 9.70323360 10.49585060 9.62747100 1.38232018 1.45522552 4.12754346 +H 11.29468940 8.87268540 9.72324680 -1.58672366 0.13125782 -1.24771497 +H 12.96857880 8.82215780 9.92351340 1.79973267 0.17207132 -0.77079957 +H 12.67650600 7.90436880 12.17497760 1.17393529 -0.15537913 0.92614446 +H 11.01611920 7.92134920 11.96662340 -1.67316965 -0.07325400 0.78589420 +H 11.95449640 6.91682240 11.06082360 0.39671605 -7.91102709 -4.04166732 +N 12.02209320 10.27774500 11.04288100 2.42653758 -1.78919856 0.23999721 +O 9.40187580 10.22392040 8.82178720 -1.78350780 -1.56951722 -4.41540812 +O 10.97886720 10.86725560 11.09665480 -2.75695524 1.71133468 0.13681590 +O 13.09378540 10.65669820 11.52044880 0.62290120 0.60322880 0.38909175 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=5.0 energy=-117.81388529 stress="-0.0009382766796643049 0.0010238108325291574 -0.0004381250923818249 0.0010238108325291574 -0.00134401166640716 8.749883638297065e-05 -0.0004381250923818249 8.749883638297065e-05 -0.0019935141722422518" free_energy=-117.81388529 pbc="T T T" +C 6.99595780 10.10520460 8.86014500 -0.53538681 1.41195693 -6.47184855 +C 7.86987280 11.34733320 8.44610720 -4.16084513 -0.54137092 0.97954273 +C 5.50867920 10.27682600 8.38881080 1.99156311 -2.54277632 2.01077121 +C 11.82614120 9.35481080 10.07071140 0.72486039 0.20559677 0.15538022 +C 10.67940160 8.43649080 10.36956120 -0.15508070 4.63424687 -2.31708425 +H 7.40698340 9.27714280 8.26595860 0.19682963 -0.32546391 0.23084117 +H 7.10286960 9.90923700 9.82308840 0.25523993 -0.88379152 4.71580331 +H 7.82157660 11.49185580 7.40958960 -0.13755526 -0.00000554 -2.03131434 +H 7.35950860 12.23047060 8.85753400 -0.04201065 0.47438021 0.31703604 +H 5.37789880 10.48618620 7.38248900 0.00994842 0.35797227 -2.28721968 +H 4.95453780 9.36610140 8.65862940 -0.08341617 -0.04956360 -0.20059297 +H 5.10425540 11.03158280 8.95059760 -1.40420571 2.30032641 1.46880196 +H 9.23334540 11.36962420 9.68184520 0.70437038 0.63812444 4.82196584 +H 11.59288040 10.28895060 9.59646500 -0.66913393 0.52769208 -0.43803975 +H 12.60330160 8.88170380 9.49841980 0.52215196 -0.50973527 -0.46890217 +H 10.94825440 7.59280020 10.77184280 1.54093722 -4.87084849 2.35640353 +H 9.99404160 8.97679760 10.93781320 -1.44538499 0.80913740 1.57846553 +H 10.17999920 8.31340140 9.45693380 -0.86307894 -0.66627376 -1.69585580 +N 12.50703800 9.75584340 11.34578160 -2.67672198 1.34248993 -2.35606286 +O 9.14606620 11.25161960 8.79738520 3.25257067 -0.84977136 -3.51779195 +O 12.22638480 10.81795600 11.84411220 -1.09140855 3.11615305 0.76972063 +O 13.22176560 8.97706420 11.84166340 4.06575712 -4.57847567 2.37998016 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_nitroethane perturbation=5.0 energy=-117.94553574 stress="-0.001416107225973073 -0.000499334380251119 0.00021944584974935118 -0.000499334380251119 -0.0005635979693356913 -0.00016370901097597642 0.00021944584974935118 -0.00016370901097597642 -0.0010079715426090932" free_energy=-117.94553574 pbc="T T T" +C 6.90365020 9.69579320 8.67761520 0.15615893 5.18032259 2.69982576 +C 7.93648840 10.83224880 8.31494020 0.34470636 -2.39659387 4.89160823 +C 5.53363180 10.28094540 8.64409080 -1.26687684 -0.58838224 -0.27707088 +C 12.80794460 9.82302120 12.09974080 1.39997083 0.67520116 -4.74840289 +C 13.46930080 8.63808400 11.51708120 0.23764878 -1.81805719 1.71736653 +H 7.01947500 8.92014080 8.07588100 0.56404869 -3.68859597 -2.96058816 +H 7.07963880 9.40426960 9.70169600 0.49353276 -0.43596892 0.63051954 +H 7.74858520 11.19583460 7.40130420 -0.63757006 1.45303979 -3.82115253 +H 7.87383740 11.65309920 9.06260100 -0.38972812 -0.01711403 -0.20275893 +H 5.26303160 10.64216580 7.67537120 -0.15382002 0.32780757 -1.25473323 +H 4.74468280 9.57081400 8.88752860 -0.20820014 -0.52920803 0.13096079 +H 5.32253340 11.11434200 9.28369640 0.39236046 0.78010946 0.88090543 +H 9.62020760 10.22980860 9.23318360 -0.22416768 0.13544234 0.37025490 +H 13.52989800 10.57835340 12.18869760 0.87258469 1.52946858 0.41438196 +H 12.29443340 9.64566000 12.92543640 -2.51584084 -0.84930329 3.88113239 +H 12.78315540 7.84626260 11.30373440 -0.91108106 -0.78300838 -0.06839796 +H 14.00775740 8.75888560 10.63668880 1.06597668 0.95797068 -1.88978578 +H 14.19755720 8.18663520 12.21844360 -0.15794326 0.22858615 0.14140350 +N 11.79627180 10.33429700 11.01931620 9.78193872 5.13747918 0.96482440 +O 9.24766840 10.31730420 8.34433800 0.93619368 -0.20506373 -1.10094489 +O 12.23511360 11.27763660 10.29518580 -0.56928742 -0.80240544 0.30563543 +O 10.78127100 9.83887440 10.99132720 -9.21060511 -4.29172642 -0.70498363 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=5.0 energy=-130.88617019 stress="-0.0019337990267595847 0.00022549784169213614 0.0004325637329884074 0.00022549784169213614 -0.0006682566117244893 0.000279581186109391 0.0004325637329884074 0.000279581186109391 -0.0014794096101692412" free_energy=-130.88617019 pbc="T T T" +C 9.09173000 9.54594940 12.21093860 4.45403037 -0.86491886 -2.31222895 +C 10.36009640 10.43771040 12.05883740 -0.72727296 0.16394975 0.25103443 +C 7.88891820 10.23834640 12.28966540 -3.12691696 3.97697312 0.34139831 +C 10.37551760 9.38951360 8.38160620 2.30311285 -0.96930552 -2.69613318 +C 10.12832720 10.55530060 7.46025320 -0.31864950 -0.44011334 2.29516414 +C 10.37317000 8.03049040 7.62939560 -1.02391478 1.13458462 4.79050519 +H 9.13765760 8.84551580 11.37239980 -0.16748534 -0.18099637 -0.46403280 +H 9.27272540 8.93822640 13.02231980 0.31244672 -1.60770686 2.44083228 +H 10.22212340 11.07175760 11.17491820 0.19615163 0.04085807 -0.22326395 +H 10.39581420 11.12154000 12.92459780 0.09337989 0.12136253 0.15459237 +H 7.66313580 10.87960080 11.41162180 0.24839866 -0.07264139 0.00845023 +H 7.02824920 9.63969940 12.38345140 -1.31370463 -1.25031142 0.16658400 +H 7.81447280 10.94026040 13.15950840 0.23694888 -0.23359594 -0.25809463 +H 11.74831060 9.22929860 12.62034880 0.76275781 -2.69003550 3.78131364 +H 11.32827160 9.50859300 8.87993720 0.68640785 0.16982414 0.28807432 +H 9.68214500 9.39487220 9.11576520 -2.63993494 -0.14674105 2.66687187 +H 9.20542160 10.45225860 6.99566980 -2.23765594 -0.38255570 -1.05643091 +H 10.80610100 10.55230360 6.70711460 2.47779373 -0.15840797 -2.68662228 +H 9.43170000 7.86391580 7.26370260 -2.74303551 -0.47559662 -1.33342330 +H 11.04012420 7.98480100 6.89677880 3.15932306 -0.16427965 -3.30615952 +H 10.53438360 7.22523180 8.34756020 0.31585306 -0.27912159 0.14491238 +H 11.02112640 12.03676420 8.50034100 1.45809363 0.21920913 0.36799933 +H 9.50736800 11.95856540 8.74670660 -2.14114532 0.26289917 1.77478309 +N 10.16174160 11.84619280 8.04140900 0.68499299 1.22249019 -1.23261634 +O 11.59639020 9.74997240 11.90284500 -0.94997525 2.60417707 -3.90350973 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=5.0 energy=-130.5616353 stress="-0.0004264042310509291 3.2535638907258235e-05 -0.00014056771711445012 3.2535638907258235e-05 -0.0017273885750611498 -0.00019585486139681412 -0.00014056771711445012 -0.00019585486139681412 -0.0018635183981833322" free_energy=-130.5616353 pbc="T T T" +C 9.19351080 9.50105160 12.17304260 -2.03092560 1.05555417 2.80939344 +C 10.31564560 10.41016800 12.15516940 3.05499128 1.48516889 -0.29545777 +C 7.81203620 10.21997980 12.30596800 4.83503266 1.83118617 -2.49770550 +C 9.54457580 9.80307280 7.47564400 0.88162669 -3.49813690 2.42960404 +C 10.75584100 10.16914140 8.22384480 2.61162423 1.17709598 -0.33584743 +C 8.65861640 8.86354440 8.30381420 -0.37625949 0.95950988 -1.10659567 +H 9.21298580 8.92527400 11.34354760 -0.02219598 -2.13790624 -3.01024547 +H 9.30702580 8.85192320 13.03209080 -0.00333825 -0.63104787 0.52404537 +H 10.25980900 11.16678700 11.36835140 -0.14268484 -0.00473432 -0.48611522 +H 10.43840120 11.02571200 13.05101180 -0.28651126 -0.00836927 0.59628740 +H 7.69995080 10.88365480 11.44146980 -0.23251523 0.03219983 -0.26413423 +H 7.06079160 9.59214360 12.35442020 -3.94677497 -3.39035406 0.21472635 +H 7.82630660 10.84241360 13.12304880 -0.06662784 1.57492597 2.36827870 +H 11.77712360 9.20124340 12.54355500 1.33720751 -5.71550334 6.24474188 +H 9.05116560 10.61308200 7.16717200 -2.25163037 3.50468166 -1.26671462 +H 9.86951860 9.27240020 6.64484560 0.52119019 -1.15058854 -2.18951416 +H 11.34750760 9.34979420 8.61420400 0.01373303 -0.91120435 -0.08444824 +H 10.52706900 10.69117760 9.11658120 -0.51789724 0.94681252 1.21973847 +H 9.15750980 8.00032020 8.64888100 1.00249406 -1.24151566 0.37962314 +H 8.28010520 9.36127360 9.16296300 -0.50618817 0.68898356 1.10180789 +H 7.80280900 8.52525340 7.73613340 -0.53289499 -0.16939465 -0.38241668 +H 11.30871280 11.88703540 7.24704700 -0.13261696 0.70077682 -0.35496405 +H 12.08152640 10.60342080 6.72779340 1.38994645 -1.98254818 -3.66907348 +N 11.77901920 11.03630580 7.50761560 -2.10743473 0.98363810 4.23553096 +O 11.64353680 9.77627440 11.91833040 -2.49135020 5.90076981 -6.18054512 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=5.0 energy=-128.71580618 stress="0.000251760433127898 -0.00030786969650930515 0.0005604300788958311 -0.00030786969650930515 -0.0015899818452774668 0.0014539262649063366 0.0005604300788958311 0.0014539262649063366 -0.003667129462334993" free_energy=-128.71580618 pbc="T T T" +C 9.12046620 9.47822080 12.18147540 -0.48541379 4.67279807 -2.68927219 +C 10.30463320 10.49676360 12.25470520 0.66831936 -4.69398740 -4.16615695 +C 7.78040400 10.28372620 12.19193600 2.84493128 -2.28994264 -2.68300359 +C 10.97616480 9.66292160 7.71375780 0.68449030 1.68724453 1.75358809 +C 9.65017780 10.21601440 8.12845300 -1.43997862 0.95981130 -1.86111966 +C 12.08436560 10.03681700 8.76416680 1.25177370 3.19990594 -8.10301228 +H 9.17492520 8.91599500 11.26829400 0.26083753 -0.44852468 -0.70808443 +H 9.16382380 8.85402960 12.95373860 0.15506042 -2.84180621 3.55185744 +H 10.29589420 11.09199020 11.33011560 0.14175832 0.12261755 0.15075627 +H 10.25506760 11.08098320 13.06131040 -0.05976300 2.49389036 3.58309611 +H 7.69834360 10.90214880 11.33791660 0.09082424 0.97014981 -1.20545969 +H 6.98634120 9.63793200 12.14027400 -2.29602016 -1.87047481 0.00026456 +H 7.70754280 10.83440060 13.00872200 -0.39430293 2.73141419 4.00855686 +H 11.62781320 9.23365440 12.80038660 1.17485249 -13.06409678 16.55615308 +H 10.90936740 8.62706980 7.63975260 -0.12584583 -2.32049047 -0.19564722 +H 11.19415540 10.03988720 6.73837440 0.56814308 0.42519525 -0.97284373 +H 9.68177760 11.29637100 8.27212660 0.34179824 0.47745830 0.02777052 +H 9.35475200 9.84232100 9.07365560 -0.55094156 -0.74376566 1.25270808 +H 12.19030460 11.15439640 8.75751180 -0.17316242 -0.55844504 0.30735600 +H 11.92624780 9.70491980 9.64142820 -1.20144777 -2.52876167 6.57297300 +H 13.05170060 9.69480460 8.35041020 -0.06892038 -0.16500625 0.37332686 +H 8.37324320 8.99960840 7.10056540 -0.26160670 0.01592615 -0.36321816 +H 8.66871320 10.35043060 6.34539320 1.73984103 3.11589581 -7.50484218 +N 8.49966620 10.01164240 7.15401180 -0.75622966 -3.56172113 8.74390019 +O 11.57981360 9.71696040 12.19422600 -2.10899716 14.21471548 -16.42964695 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=5.0 energy=-130.76220718 stress="-0.0007539778725499177 9.850012660976161e-05 -0.00037951132359951114 9.850012660976161e-05 -0.0017861648103260103 0.00014002715249207561 -0.00037951132359951114 0.00014002715249207561 -0.0013971045644657555" free_energy=-130.76220718 pbc="T T T" +C 9.14196220 9.59185260 12.65158240 0.29721593 0.94041855 -1.20496059 +C 10.37210680 10.51045740 12.42504420 -0.79010857 -2.72791849 0.62571429 +C 7.80298700 10.29216360 12.78535720 3.70750429 2.66101152 -2.11302891 +C 9.46164440 9.73153060 7.52704920 0.49515800 3.00056864 5.48720523 +C 10.90121560 10.08694520 7.59068860 1.81448190 -0.90628956 0.58809417 +C 8.83038300 9.49431480 8.95745040 3.99908499 0.71806317 -1.73272646 +H 9.10919080 8.88072120 11.84302000 0.02792897 -0.44253234 -0.75466454 +H 9.34088840 9.02307360 13.49570000 0.36695221 -1.35869330 2.15735845 +H 10.18020460 11.08631240 11.60955880 -0.65273353 2.12356784 -2.59078660 +H 10.52942340 11.13591760 13.25476100 0.31110222 1.11170009 1.60515151 +H 7.64036000 10.88624040 11.86387720 -0.32423285 -0.28232440 0.02959735 +H 7.03153760 9.69267540 12.97857340 -3.26651657 -2.63105514 0.74781187 +H 7.90713800 11.03102000 13.53324720 -0.17800340 1.04012466 1.37600337 +H 11.76430500 9.24039920 12.72500720 1.37625579 -3.32688838 3.88212606 +H 8.98227160 10.55258300 7.13526140 -1.52588066 2.14924613 -1.34873731 +H 9.31842160 8.96601960 6.95197680 -0.91757020 -4.87188213 -3.56191851 +H 11.51109500 9.27962920 8.06271240 -0.39962498 0.01899315 0.04200867 +H 11.14230000 10.94176820 8.20590600 -0.40244048 0.63412230 0.69343830 +H 9.40307180 8.72031760 9.41210100 0.34089870 -1.19697797 0.60509878 +H 9.03272940 10.34057820 9.57357180 -0.09592209 1.11157444 0.55751583 +H 7.84897900 9.27543240 8.92344000 -3.62659935 -0.81809727 -0.08430069 +H 11.16467360 11.11717040 5.84796220 -0.45710241 1.06191005 -0.31466882 +H 11.50435240 9.59237260 5.69731420 0.07575366 -0.70121378 -0.22272245 +N 11.57789800 10.35845180 6.35215720 0.70480765 -0.19122161 -0.71966807 +O 11.54417660 9.80052400 12.06561700 -0.88040921 2.88379382 -3.74894093 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=5.0 energy=-129.64633378 stress="-5.4377250840483616e-05 -0.0005630689265391632 8.472971596116303e-05 -0.0005630689265391632 -0.0018563478092165156 0.0010321456439517159 8.472971596116303e-05 0.0010321456439517159 -0.002721259231596447" free_energy=-129.64633378 pbc="T T T" +C 9.14799320 9.55403260 12.27676100 -0.88524180 7.21868400 -4.04333431 +C 10.27227720 10.66085640 12.29391440 0.72466408 -6.95881948 5.08258286 +C 7.76558080 10.29072460 12.24929820 1.99264676 -0.40531707 -0.19119345 +C 10.41668620 9.66966500 8.50726360 1.81400392 0.10284178 1.36352484 +C 10.14256380 10.08720920 7.09472100 -2.06099111 3.85217591 3.11152292 +C 11.84206880 9.07431520 8.75611380 -2.35347419 1.80331410 -4.97449980 +H 9.26243400 9.09663920 11.35630820 0.23452808 -1.46469814 -2.11167294 +H 9.20918240 8.91024320 12.99013340 0.57448598 -4.00022503 4.88305449 +H 10.21503420 11.32106900 11.59607680 -0.33246668 3.99941957 -4.90316250 +H 10.19773100 11.13733380 13.23955420 -0.08268778 0.98299813 1.27729957 +H 7.66068860 10.96220000 11.40988960 0.18922764 0.41556608 -0.53823253 +H 7.00228060 9.58610760 12.16384920 -1.65896242 -1.40087688 -0.08299746 +H 7.61687560 10.84469200 13.14089920 -0.23452501 0.76128063 1.18256429 +H 11.68757940 9.44809520 12.85823100 1.01172961 -7.11707568 8.18368900 +H 10.28844720 10.48488620 9.25258260 -0.06058551 0.15685291 -0.50355286 +H 9.72480320 8.93750640 8.82321160 -1.26304583 -1.23264828 0.34950074 +H 10.27882820 9.33902620 6.45658140 0.56288050 -3.42836013 -2.98128714 +H 10.83142040 10.87882460 6.87283900 0.64233274 0.67400938 -0.57719660 +H 11.98686660 8.23623720 8.11736180 0.16034174 -1.15356846 -0.73992886 +H 12.57142060 9.78345080 8.46317300 1.07970647 1.08495216 -0.34530822 +H 12.01463100 8.81710300 9.67777620 0.73930468 -1.43427717 5.51635298 +H 8.62274960 11.46887000 7.51763700 0.07687767 -0.20498236 -0.10509274 +H 8.11416080 10.02289340 7.10982340 -3.87905438 -3.79825556 1.22634459 +N 8.76019340 10.65407460 6.90890080 4.52933736 3.58733507 -1.33366395 +O 11.58522600 10.00502060 12.23929060 -1.52103250 7.95967452 -8.74531293 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=5.0 energy=-130.05575195 stress="-0.0008376495902991522 0.000722117814590445 -0.0005731780929005552 0.000722117814590445 -0.0015627606828701518 0.00020533800439288 -0.0005731780929005552 0.00020533800439288 -0.0022649297729660147" free_energy=-130.05575195 pbc="T T T" +C 9.20046160 9.51455160 12.70019100 0.18209813 3.22890546 -4.26800420 +C 10.35036340 10.51991640 12.33429040 0.27979934 -5.78907360 -2.08811775 +C 7.90860640 10.24889200 12.68239640 0.01026956 0.73401245 0.09592840 +C 9.51342840 9.63938140 7.59164160 1.49746537 0.26465695 -0.20217074 +C 10.93642100 10.26359180 7.69093660 -1.60883751 -0.66565838 -3.81141286 +C 9.06706700 8.96568600 8.85073720 0.84265295 1.49758772 -0.59439182 +H 9.14690340 8.75551160 11.94214020 0.34010499 -0.73428665 -0.55460638 +H 9.38512660 9.09920660 13.57973120 0.84734881 -1.99009276 4.22477967 +H 10.17712820 10.90021220 11.35164540 -0.12063459 0.50441114 -0.90253365 +H 10.42452180 11.25695100 13.00010040 0.44813009 3.25876594 3.00760120 +H 7.61327340 10.70186480 11.75607180 0.19673408 0.23557621 -1.13430833 +H 7.08835380 9.66495320 12.95010760 -1.63261048 -1.52795473 0.57393843 +H 7.87915380 11.05212440 13.37974880 0.18908225 1.06961779 0.99233922 +H 11.80115840 9.39474760 12.93965100 2.58193398 -4.98945938 10.54651992 +H 8.85033860 10.41951140 7.31851440 -1.05785111 1.15934670 -0.28982323 +H 9.51170460 8.97208080 6.73660180 -0.01444262 -0.60112772 -0.37460456 +H 11.61411880 9.48944760 7.89084440 1.42085771 -1.31479893 0.18258359 +H 10.96834380 10.88780860 8.47636820 0.11383612 2.55156260 3.15903745 +H 9.71985100 8.19971660 9.10018660 1.61460888 -1.71068145 0.74829831 +H 9.01612240 9.65177220 9.66771740 -0.03093312 0.70225217 0.84123969 +H 8.14510640 8.52962840 8.73249520 -2.65977450 -1.09193479 -0.28088905 +H 10.83365120 11.71663140 6.27430680 -4.52549339 5.41079077 -1.58800858 +H 11.43773940 10.37779980 5.70921720 0.04326197 0.00561615 -0.42647216 +N 11.38825560 11.03275440 6.48115160 4.35658630 -6.21410629 2.63764203 +O 11.61562300 9.74772920 12.20969700 -3.31419322 6.00607263 -10.49456459 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=5.0 energy=-130.24492719 stress="-0.0009463822966302518 -0.00021481844481549436 -0.0003380518058799027 -0.00021481844481549436 -0.002040309705909797 0.0004809831825003248 -0.0003380518058799027 0.0004809831825003248 -0.0015849751251095026" free_energy=-130.24492719 pbc="T T T" +C 9.10672620 9.52545180 12.48871480 -0.39163557 3.75948874 1.68910343 +C 10.23692180 10.60862920 12.46455180 1.01174396 -5.47848791 4.11113331 +C 7.75485680 10.26344200 12.78225300 2.48129040 -4.04541549 -5.67571740 +C 10.72481980 9.42704380 7.39804240 1.71430492 -0.81390216 -0.57926022 +C 9.82329220 10.54080860 7.86725200 0.46038148 0.32452487 -2.66799180 +C 11.15351200 9.42158700 5.88862100 -2.52405131 -0.45903934 2.86649632 +H 9.12380180 9.01608240 11.58821500 -0.26303312 -1.05816865 -2.18750292 +H 9.27235260 8.82531880 13.26030020 0.53190845 -1.07347992 1.20812355 +H 10.00495380 11.37321180 11.89580640 -1.22617676 4.01355014 -3.07659238 +H 10.43070220 10.94077140 13.51533200 -0.31633043 0.19376265 -0.32311281 +H 7.55891040 10.85809300 11.94424200 -0.37819056 1.49734086 -1.40434794 +H 7.01272220 9.54915920 12.75670680 -2.08526208 -1.79612118 0.28915507 +H 7.72599720 10.76407060 13.59061400 0.04103523 3.69087189 6.08241519 +H 11.71462760 9.31929340 12.41711080 1.20600299 -3.85556030 2.68550433 +H 11.65980640 9.41501420 8.00516180 -0.17997683 0.15961850 -0.06318272 +H 10.29036240 8.46022940 7.59971300 -0.59052662 -0.70456039 0.25756625 +H 8.98037040 10.53700940 7.18940280 -0.88793039 0.04054061 -0.33000002 +H 10.34147640 11.47046780 7.57085200 -0.04568661 0.33425695 0.56497034 +H 10.30654880 9.33167720 5.26176140 -1.26480429 -0.08235214 -0.90453323 +H 11.62753520 10.28574880 5.67622740 1.70817628 3.29842275 -0.90902213 +H 11.79749400 8.65325740 5.66382980 1.67116782 -2.19277355 -0.36832523 +H 10.19624040 10.45282760 9.73447940 2.12367979 -0.18836951 2.15023454 +H 8.85848660 9.78108900 9.37085280 -3.83077566 -5.10649234 1.24752441 +N 9.39344060 10.50041260 9.20075740 1.69363620 5.37317134 -1.30250614 +O 11.43921560 10.04108440 11.96317520 -0.65894728 4.16917359 -3.36013182 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=5.0 energy=-130.50769547 stress="-0.0006454389089035944 0.0005619373783836953 -0.00010337051349388909 0.0005619373783836953 -0.0012005923348447853 0.00045681898643268483 -0.00010337051349388909 0.00045681898643268483 -0.002600593021960042" free_energy=-130.50769547 pbc="T T T" +C 9.16262840 9.54992380 12.06218480 -1.10611303 2.14540360 0.24974897 +C 10.34008220 10.46071940 12.09332700 0.02677105 0.67466232 -0.41001330 +C 7.84666460 10.33228940 12.27203900 1.38881163 -3.37690478 -2.01018462 +C 10.09485220 9.36934840 7.43337880 -3.29044586 2.45106052 1.05668368 +C 10.34699000 10.52967600 8.43957520 0.66554761 1.94583021 -5.34412256 +C 8.71570400 8.71154380 7.71984360 3.13630873 -0.55316185 1.54553757 +H 9.14983000 9.05476800 11.13759900 -0.13464017 -0.89629144 -1.69794845 +H 9.26181140 8.82239680 12.80259360 0.23276744 -1.56646963 1.60393114 +H 10.27004140 11.27816360 11.36816480 -0.37738580 0.19010286 -0.19784148 +H 10.45625360 10.93558840 13.04720600 -0.15360038 0.54886603 1.20427845 +H 7.71188140 10.97133540 11.47760480 -0.34853003 1.86068683 -2.08362684 +H 7.02413280 9.66070120 12.25150440 -1.05583441 -0.85356417 0.11614470 +H 7.82773260 10.85036800 13.12293660 0.02287869 2.19899126 3.76179938 +H 11.72842940 9.13526760 12.30636660 0.57165446 -2.43345218 2.00868862 +H 10.07751700 9.76857700 6.43666920 0.07229889 0.41925549 -0.90417568 +H 10.86212600 8.70888420 7.48973980 2.49305776 -2.42390166 0.25349538 +H 10.30588320 10.17444520 9.36564380 0.12545427 -1.48568147 4.23778151 +H 9.54023220 11.26807920 8.32761240 -0.20592187 0.02963740 0.01859213 +H 8.76597940 8.20857600 8.70333900 -0.16660135 0.15486366 0.01806604 +H 7.92876260 9.37757380 7.71593060 -1.85912102 1.78409122 -0.01076530 +H 8.53913780 7.95523220 7.03187380 -0.54538367 -1.65870519 -1.62222848 +H 11.80205980 11.44594320 7.37115580 1.67777114 2.11277270 -9.74069740 +H 12.32332860 10.68960960 8.58580260 2.25739314 -1.28633278 0.96949715 +N 11.63864980 11.25760020 8.20907340 -4.36857807 -1.48626321 9.50441085 +O 11.53677220 9.84199060 11.75194580 0.94144086 1.50450429 -2.52705147 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=5.0 energy=-130.84020033 stress="-0.0005726745466688064 0.00024131976149230304 0.00014192691807377546 0.00024131976149230304 -0.0012576405146855082 0.0007028521421300719 0.00014192691807377546 0.0007028521421300719 -0.0021775947761975985" free_energy=-130.84020033 pbc="T T T" +C 9.17468940 9.47327060 12.25676800 -0.34752410 4.27044451 0.60826138 +C 10.36746400 10.37370160 12.64716100 0.15257203 -2.08806533 -5.97720586 +C 7.83493740 10.23967640 12.43819980 1.87532207 -3.89177822 1.44287496 +C 10.81498520 10.46723180 8.02021820 -1.57802858 -1.81012153 1.62684388 +C 9.75807840 9.49310240 7.38431060 0.38181177 1.66856040 2.75229286 +C 10.24440380 11.51736940 8.95142260 1.04754987 -0.43554342 -0.77082590 +H 9.27599940 9.19360080 11.27150180 0.37615338 -0.68200748 -2.64807127 +H 9.21058000 8.63110740 12.81956020 -0.09866034 -2.90604997 2.05512618 +H 10.32131740 11.29231960 12.06093500 0.05018143 0.29627049 -0.14383814 +H 10.34399960 10.60282940 13.59461900 -0.02303055 1.25421418 5.61342631 +H 7.76438980 11.04473560 11.86079980 -0.22034847 3.61623108 -2.65247080 +H 7.03868300 9.57759660 12.24059720 -1.32149268 -0.93517100 -0.52954187 +H 7.71961680 10.49956800 13.44400080 -0.17607959 0.75551095 1.95212608 +H 11.72741140 8.96380060 12.72549380 0.26289101 -2.41902040 1.44825871 +H 11.52135700 9.85045600 8.56740140 0.48412058 -0.29265159 0.30906249 +H 11.32657160 10.90781960 7.25483760 1.66954111 1.44427340 -2.39252722 +H 8.99905620 10.13655620 7.02511760 -1.17168920 0.73209970 -1.19199356 +H 9.25466660 9.02767340 8.22157660 -0.25271475 -0.65181897 0.63655820 +H 9.61357400 12.19043220 8.44421740 -1.02258062 1.14193195 -0.96552642 +H 9.66792500 11.09664240 9.71423440 -1.09310537 -0.98358470 1.51279686 +H 11.01131880 12.09941020 9.42970620 0.70802294 0.40470658 0.30392473 +H 10.89902920 8.01660420 6.79749860 3.17437358 -2.44552267 1.42281284 +H 10.49761760 9.02886840 5.64088740 0.42771749 0.05794855 -0.94364407 +N 10.19292400 8.54444780 6.46311060 -2.79050837 1.17433273 -2.26875641 +O 11.63318840 9.76008500 12.26517460 -0.51449465 2.72481077 -1.19996392 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_1-propanol_propylamine perturbation=5.0 energy=-131.03705262 stress="-0.0011214738416934463 0.0003499069969702057 8.702172294236987e-05 0.0003499069969702057 -0.0008094853670704618 7.083755843555497e-05 8.702172294236987e-05 7.083755843555497e-05 -0.0015693294655270507" free_energy=-131.03705262 pbc="T T T" +C 8.99009700 9.65328620 12.25533920 0.25696281 3.19678502 -3.46785878 +C 10.22023460 10.57366940 12.15011300 -0.71292772 -1.18353879 -1.15949417 +C 7.75605720 10.44364040 12.45864400 -1.33477949 -1.81853856 1.18102954 +C 9.88927780 9.20092040 7.73766240 4.44176218 -0.62722779 1.40076356 +C 10.68090040 10.51028360 8.07657960 -1.24314014 -0.84520816 -2.89163461 +C 10.37317320 7.97490760 8.59034300 1.72758040 5.15905886 -0.77112293 +H 8.89499220 9.08870480 11.33368580 0.16012660 -0.33079846 -0.49470560 +H 9.12142140 9.01054240 12.99246980 0.71949531 -3.27284546 3.73495315 +H 10.10245080 11.25883600 11.31635440 -0.25440031 0.46713849 -0.28963101 +H 10.34596140 11.14387220 13.03495840 0.13304242 0.85867790 1.37436365 +H 7.53954080 11.10733120 11.70814940 -0.39947176 1.74785230 -2.44938170 +H 6.84385540 9.82478240 12.57455060 0.23525198 -0.10861050 -0.07153887 +H 7.77612080 11.04000560 13.32420820 0.25365237 0.92652608 1.70234181 +H 11.58736280 9.26110140 12.49705480 0.67007532 -1.93755615 2.18572287 +H 8.90603180 9.35675360 7.86299020 -3.96328090 0.63659562 0.53872284 +H 10.07280960 8.95858020 6.72750560 0.15865462 -0.19796815 -1.69923339 +H 11.72056080 10.33990560 7.97630700 1.48345286 -0.44635460 0.03792477 +H 10.50236280 10.79811460 9.05746020 -0.45338692 0.70782668 2.17191992 +H 11.40093720 7.79093220 8.40154260 1.30626753 -0.36571675 -0.51129700 +H 10.35729240 8.26725060 9.59195300 -0.27757710 0.33101468 2.15329296 +H 9.84247340 7.16896500 8.43622240 -2.97161680 -4.45057370 -0.84756041 +H 9.40375040 11.83063380 7.16699900 -0.99385332 0.28344553 0.07496698 +H 10.62005460 11.43865480 6.20635380 0.28289918 -0.30702331 -0.37950582 +N 10.38607980 11.63759860 7.16974800 0.51162016 0.12439261 0.73154627 +O 11.38818100 9.85783880 11.82334400 0.26359071 1.45264661 -2.25458403 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2,4-trimethylbenzene perturbation=5.0 energy=-203.03274851 stress="-0.0007203498509569564 0.00038206209106605884 0.00047248880065545396 0.00038206209106605884 -0.0037339517955347766 -0.0001723225307470421 0.00047248880065545396 -0.0001723225307470421 -0.002164076790902578" free_energy=-203.03274851 pbc="T T T" +C 9.45506160 11.99968120 8.01812460 -3.28560128 1.57878172 -0.33515899 +C 10.52135300 11.15964260 7.64417820 4.23414058 -1.42803396 -0.95590913 +C 8.06601380 11.57597240 7.46381500 5.38985126 -2.21286953 -0.02795997 +C 11.93151080 11.51925600 8.25813820 -4.17252313 -3.87217049 2.14483100 +C 9.11195540 8.40197480 10.85265640 3.27554469 1.91044978 1.76449836 +C 9.21307660 9.73358200 11.36786820 0.09114533 0.84601601 -0.03609394 +C 11.45146840 8.10026120 11.77035460 -0.94113950 -6.78149875 -2.41479038 +C 10.26434060 7.63818840 11.09361100 0.37480079 -0.25775466 0.10518246 +C 10.42816160 10.17848740 12.02766400 -3.80481090 -0.14211010 -1.62967773 +C 11.47763880 9.31623500 12.18629000 0.30100841 4.71899242 1.68795934 +C 7.96800180 7.94010720 10.11488960 -1.00632803 -0.27119057 3.77687206 +C 7.97603240 10.67091520 11.17231500 5.63870342 -0.66379367 7.98879956 +C 12.61300220 7.09643580 11.96691740 0.47730614 4.76905521 -0.75400500 +H 9.38845160 12.02159240 9.07056960 -0.17666967 -0.01573268 1.97979728 +H 10.33706120 10.13938160 7.87255360 -0.48252133 -1.29865000 0.57709109 +H 10.67439240 11.13868360 6.57228180 -0.16863689 0.24092399 -0.85875649 +H 8.13176700 11.55749040 6.43459740 0.10106226 0.07832249 -2.66589451 +H 7.88614700 10.59549400 7.76555120 -0.58655443 -2.06726680 0.73593703 +H 7.34477860 12.15299420 7.74597640 -4.50167936 3.78206183 1.94199285 +H 11.85669980 11.39702420 9.34633040 0.02507060 0.14981932 0.23606668 +H 12.16981940 12.43567820 8.04646460 1.42847880 5.56247513 -1.24426485 +H 12.67895980 10.87770700 7.95910520 1.74588098 -1.75907462 -1.03788143 +H 9.09274440 13.90117180 7.82434420 -2.15034861 1.82893541 0.87904429 +H 10.25305680 6.60925700 10.73960840 0.10081400 -0.30752983 -0.07975673 +H 10.41125420 11.20302040 12.36698220 0.32860205 0.36755681 0.24758017 +H 12.30879600 9.72766040 12.68052380 1.50539575 0.38512359 0.79196302 +H 8.05485620 6.93153040 9.98182220 0.14909126 -3.06171352 -0.76624132 +H 7.07181060 8.07124640 10.73540340 -0.33874726 0.15188215 -0.08668960 +H 7.83453460 8.40953880 9.24705880 -0.63858259 2.07397293 -3.84759315 +H 7.63109080 10.66599740 10.31288080 -3.31158284 -0.05008452 -8.39523645 +H 7.25808000 10.38551500 11.88225880 -1.54475601 -0.70525750 1.05924521 +H 8.25952840 11.65053040 11.50017860 0.25744189 1.05593224 -0.06578808 +H 12.30922240 6.17584080 12.20586880 -1.39296993 -3.80069060 1.03240622 +H 13.20607060 7.05179300 11.06437940 0.34422975 -0.11434214 -0.62894289 +H 13.27733440 7.49298480 12.74068320 0.12276868 -0.08362441 0.22579799 +O 9.74800200 13.30547340 7.57060620 2.61211512 -0.60691266 -1.34442397 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2,4-trimethylbenzene perturbation=5.0 energy=-202.41746736 stress="-0.0015070972567271155 0.00010420379241124925 0.00029002434186561817 0.00010420379241124925 -0.002504920685957871 -0.00034029969163309863 0.00029002434186561817 -0.00034029969163309863 -0.0025956971322696263" free_energy=-202.41746736 pbc="T T T" +C 9.15669600 12.17896280 8.48049500 -2.45908406 0.00265590 -8.46807729 +C 10.33484100 11.57227820 7.66471180 0.68316398 2.52387533 4.43335123 +C 7.86791580 11.34870380 8.25493600 2.04803417 0.49896572 -0.08353647 +C 11.63022620 12.41372640 7.87762860 -1.59446460 -4.36884596 2.33522021 +C 10.61342040 7.73794780 10.72228340 0.16130061 -0.26585348 -0.09734512 +C 11.30044000 8.98803460 10.49597320 -1.93324678 -1.45164470 0.85348023 +C 9.05996880 8.81120480 12.27033560 -3.47210087 -4.18753826 1.77798045 +C 9.51101360 7.67974120 11.60441540 1.54324387 -0.82914367 -1.41589350 +C 10.76974440 10.04534520 11.19426620 -1.17309471 0.46663144 1.03712398 +C 9.64048240 9.96671940 12.08435160 3.41959628 1.77730986 -2.29738297 +C 11.09093620 6.47309100 9.99892240 3.20271105 6.03208225 0.38779060 +C 12.43936340 9.10885760 9.57585980 1.55680183 0.94092076 4.43891074 +C 7.87164740 8.58109020 13.25213680 2.85767686 4.42621120 -0.78912726 +H 9.36378920 12.22553780 9.41280920 1.63859753 0.49605545 6.72142302 +H 10.44675460 10.58227440 8.03071320 0.37419748 -1.26809275 0.50778275 +H 10.11850580 11.51732680 6.69122120 -1.16204063 -0.08595991 -4.09473339 +H 7.64212120 11.23539300 7.21756400 -0.09175611 0.01928010 -1.07743467 +H 8.00634980 10.38521740 8.67238920 0.12388665 -1.41547487 0.61658167 +H 7.05226380 11.79295300 8.72904560 -1.67921022 0.91363830 0.99731051 +H 11.86678660 12.43785440 8.93761000 -0.02079803 0.26318852 0.54898373 +H 11.56035400 13.32899360 7.51536860 -0.44047027 4.43112504 -1.76088620 +H 12.42326840 11.89315700 7.45634120 1.87613431 -0.95355978 -1.19203761 +H 8.26157100 13.87247760 8.29608700 -14.71403994 7.35369431 8.50610848 +H 9.05682880 6.68604860 11.72356200 -0.14028904 0.29666596 0.18452606 +H 11.19987980 11.01063700 11.08628900 0.58356018 1.05427483 -0.20462962 +H 9.30592040 10.82340880 12.56782040 -0.54387577 1.77158767 0.89779506 +H 10.60587460 5.69368740 10.26804640 -3.40362535 -5.50268513 1.88854044 +H 11.01675780 6.63220200 8.97476400 -0.32878746 0.18387018 -2.34987834 +H 12.16040860 6.34332520 10.16709860 0.36516446 -0.20309248 0.23887188 +H 13.26508520 8.49152420 9.95527800 0.18438022 -0.21735850 -0.18200233 +H 12.22864340 8.85092620 8.64593180 -0.97949436 -1.32455984 -4.56355700 +H 12.80431300 10.12131100 9.60870160 0.27579125 0.73874498 -0.20322104 +H 7.31264840 7.79073140 13.04095640 -2.46987852 -3.68072768 -1.22053064 +H 8.24742920 8.48176940 14.23208380 0.63134496 -0.21379415 1.57412083 +H 7.25135040 9.47893520 13.25750980 -0.31938183 0.20245384 0.01978980 +O 8.88882600 13.55220900 7.93788380 15.40005287 -8.42490045 -7.96541821 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2,4-trimethylbenzene perturbation=5.0 energy=-202.67749802 stress="-0.002567171194862563 0.0002508104317483747 0.0001529981132027763 0.0002508104317483747 -0.0011045127278891324 -0.00015384521082134118 0.0001529981132027763 -0.00015384521082134118 -0.0020259989178840975" free_energy=-202.67749802 pbc="T T T" +C 9.23585760 12.27684580 8.01565320 5.16241231 1.07158387 1.56794694 +C 10.34713560 11.29505780 7.48574140 1.63310792 4.62148365 0.53554686 +C 7.95623940 11.87691340 7.66463000 -3.19603117 -0.30062686 -3.12936274 +C 11.82781980 11.61793680 7.95802340 -5.67992525 4.15385093 3.22385683 +C 10.34119380 9.58478300 11.64310940 5.58140040 1.38916778 7.55832098 +C 10.97522040 8.56543540 12.53488080 -3.69141750 -1.75636013 -5.20737602 +C 9.23371180 7.94679660 10.17400520 2.19398840 2.41045253 2.62610590 +C 9.60374580 9.29706800 10.65284020 -4.93911891 -3.13203052 -6.60138413 +C 10.57690640 7.21674040 12.03876640 2.98572709 4.51014295 3.95774293 +C 9.80059960 6.98686500 10.98081040 -1.61593203 -2.36733915 -2.03660007 +C 10.66957780 11.02913360 12.03547240 -2.51720765 -1.69348767 -2.93847915 +C 11.83833680 8.86826880 13.65142440 -3.41940958 -3.59674228 1.50469082 +C 8.46261640 7.66675900 8.98298400 -1.60451282 0.75674821 1.26998710 +H 9.36728480 12.27930440 9.11744180 -0.12583506 0.03420233 0.13510491 +H 10.09590400 10.34394140 7.70754100 -0.96621550 -3.44283962 0.86101076 +H 10.33435100 11.44680220 6.44562040 -0.11540476 -0.08546449 -1.95338867 +H 7.77649800 11.83497040 6.56630780 0.31739269 0.11783359 0.12431710 +H 7.66789080 10.93672840 7.99320660 -0.25171485 -2.35797593 0.96126145 +H 7.18795460 12.49666100 8.02451920 -1.24994794 1.38851204 0.73959620 +H 11.81677940 11.51819140 9.06483580 0.35880591 -0.19695456 -0.25317911 +H 12.03818320 12.69995600 7.78672600 -0.01357272 -0.55468081 -0.19812998 +H 12.48594400 11.04063320 7.54447060 4.04130553 -3.55090756 -2.51566362 +H 8.97591260 14.18762740 7.88619480 -6.59958562 6.07552790 3.65066261 +H 9.15669400 10.07259060 10.04182740 -0.04838543 0.59171772 -0.08242687 +H 11.01903840 6.49297260 12.66090940 0.31458793 -1.73479055 0.50303603 +H 9.61802700 5.91530780 10.77301720 -0.09478069 0.24700216 -0.18430991 +H 10.17631460 11.71239320 11.35982580 -0.33543216 0.47501033 -0.44668975 +H 10.37665080 11.27696820 12.97521240 -1.21674624 0.56229170 3.22643436 +H 11.65643360 11.24123200 11.99630440 3.69208533 0.50576501 -0.33059614 +H 12.64004300 9.35469880 13.39081680 4.80612923 2.87737710 -1.54057330 +H 11.31831940 9.44726800 14.36475360 -0.75608396 0.99842992 1.21277323 +H 12.12016120 7.93764980 14.15340900 0.21436969 -0.15416454 0.14609748 +H 7.65089040 8.38572060 8.90385220 -0.34347221 0.37130224 -0.32539159 +H 9.03572540 7.69401340 8.12368640 1.34837400 0.10146078 -2.19973856 +H 8.00740720 6.71473240 9.07754400 -0.56234012 -1.36365334 -0.08720080 +O 9.54841280 13.64465600 7.57162780 6.69338573 -6.97184476 -3.77400209 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2,4-trimethylbenzene perturbation=5.0 energy=-202.88145057 stress="-0.0005207892557958863 0.0004232515262027721 0.0010105494543988292 0.0004232515262027721 -0.002541263888850774 3.1444098825287264e-06 0.0010105494543988292 3.1444098825287264e-06 -0.002782799918634289" free_energy=-202.88145057 pbc="T T T" +C 9.26399860 12.21970880 8.49085380 -0.17930657 -2.30333189 0.19980498 +C 10.34128920 11.39486420 7.71723480 1.09620403 7.57006572 0.39884046 +C 7.87133600 11.61774020 8.19147800 2.35060276 -0.20678609 3.54189572 +C 11.76317340 12.04518140 8.04952560 -1.66415432 -6.99087520 -1.53457324 +C 11.19013160 8.85840860 11.01248000 1.10292839 0.64248292 -0.72847317 +C 10.67224400 8.95491640 12.28057900 -2.38031034 -0.25128790 2.34601694 +C 9.01536900 8.11865240 10.18916720 1.35611039 -1.72277584 -6.74419849 +C 10.33943400 8.42570740 9.97434520 1.95182522 0.51184401 -0.22856869 +C 9.25755140 8.61164900 12.44308180 3.91860530 1.34240055 1.00393265 +C 8.52603960 8.23217980 11.37175920 -4.09121938 -0.08605022 5.20495041 +C 12.66361320 9.28508860 10.78268580 -3.14571105 -7.63277171 -2.95125864 +C 11.47553480 9.40233600 13.53236640 1.95395457 -1.25559398 -4.88053093 +C 8.19571380 7.54451420 8.99583100 -0.32945698 6.20896993 2.71201214 +H 9.48914060 12.06276280 9.57182740 -0.13109411 0.17347565 -0.03276639 +H 10.26292860 10.42669380 7.88158140 -0.19732092 -4.69903129 1.05924270 +H 10.15356520 11.63358300 6.70126420 -0.30770053 -0.08504752 -1.58020986 +H 7.64282480 11.67896000 7.22636040 -0.91539197 0.23665268 -4.42770197 +H 7.81876080 10.59546500 8.53162580 0.11836734 -0.74968704 0.11832860 +H 7.14624000 12.12737600 8.74734960 -1.50157855 1.07312354 1.03314839 +H 11.95034520 11.79533620 9.02656900 0.63432307 -0.23047924 2.92248976 +H 11.86931800 12.99525960 7.86299560 0.24144033 5.34599433 -1.15262910 +H 12.49271460 11.43331800 7.49234340 0.22237047 0.34626997 -0.18599738 +H 8.70027200 13.99665520 8.58453780 -6.16643369 4.16808818 4.14933714 +H 10.80762700 8.35611940 8.98057740 -0.32306378 -0.09962345 0.07150534 +H 8.89232640 8.71610780 13.44797880 -0.61698718 -0.09131357 0.43643695 +H 7.48016440 8.00055240 11.61864380 -0.06212103 -0.09022331 -0.43780457 +H 12.87671500 9.14218100 9.72324480 0.20333274 0.24380255 -0.33568054 +H 12.85191620 10.16438520 11.06423880 1.47591433 7.30298265 2.31875340 +H 13.28794500 8.57920920 11.29121960 0.72901612 -0.53270536 0.62848638 +H 12.38389740 8.77150060 13.60163260 -0.18544913 -0.00377236 0.20042072 +H 11.85490200 10.38392200 13.36282160 0.34572003 1.23733411 -0.06591628 +H 10.96335340 9.37331260 14.38647760 -2.33496696 -0.23343332 3.53424999 +H 8.45884240 8.07945620 8.13084140 0.69680801 0.63157738 -1.62219988 +H 8.27529520 6.58820620 8.86355240 0.56495994 -5.87395431 -0.64757943 +H 7.17170440 7.84577720 9.15991380 -0.83937138 -0.22913915 0.15673830 +O 9.32566320 13.58598080 8.16192760 6.40915482 -3.66718141 -4.48050240 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2,4-trimethylbenzene perturbation=5.0 energy=-202.5311748 stress="-0.002396856607533391 0.00039126868527577504 0.000543241624363116 0.00039126868527577504 -0.0011399757219575576 -0.0005854005219048069 0.000543241624363116 -0.0005854005219048069 -0.0025904973185338345" free_energy=-202.5311748 pbc="T T T" +C 9.32545640 11.85515080 8.63740340 -1.64063124 0.92317113 -4.63220772 +C 10.44546020 11.08426900 7.98153200 0.79933294 -0.21874418 1.68689110 +C 7.89746300 11.32371640 8.30046680 7.46067746 -5.29901824 -1.85468082 +C 11.87349180 11.50611300 8.40913640 -3.72517573 2.40657404 0.47841945 +C 10.69625380 9.47500380 11.80449080 -2.23812653 -2.69203869 -2.73319803 +C 9.22101540 9.34228940 11.78613260 3.82408578 3.48826305 3.52508094 +C 10.64724700 7.94709920 9.86232980 -0.75044936 -1.25349844 -1.97060630 +C 11.34737280 8.70304780 10.76812640 -2.07609368 1.50315825 2.10685070 +C 8.58790040 8.58670580 10.88149560 -0.31540432 -0.57775769 -0.57690410 +C 9.21201400 7.86501580 9.90156760 5.01890524 2.54416372 2.94824569 +C 11.45403120 10.26668740 12.76760680 -1.00535667 1.57923622 -3.72178407 +C 8.52244940 10.21996700 12.88286820 0.41042114 -2.59973690 -1.34199061 +C 11.44853360 7.20362560 8.74160600 -6.82452571 -3.61422568 3.74597478 +H 9.44062900 11.82651540 9.62087440 0.64659678 -0.02267502 4.86675731 +H 10.31674760 10.02369840 8.21560560 -0.13388156 -0.22887444 0.16309035 +H 10.36830640 11.16294360 6.94854360 -0.30883337 0.26390448 -2.36041069 +H 7.81862520 11.26001600 7.25774540 -0.32550198 0.12930838 -1.92049119 +H 7.86452020 10.26758320 8.64606940 -0.21886684 0.32242376 0.12953610 +H 7.21155160 11.82866680 8.68275200 -6.17719000 4.61373624 3.54190533 +H 11.94782780 11.40797540 9.45292520 0.26038554 -0.23338720 1.82038993 +H 12.01689380 12.56591160 8.19044080 0.13295745 0.23349562 -0.18554678 +H 12.58879680 10.95851560 7.97426280 2.84945629 -2.25738940 -1.89211481 +H 8.77079660 13.69033980 8.48485400 -10.38059953 6.98759119 4.93801782 +H 12.38772920 8.75609140 10.71024000 1.94586958 0.04077084 -0.16643150 +H 7.55209900 8.58155880 10.95564220 -2.25176570 -0.17144529 -0.04068332 +H 8.70327360 7.33671880 9.25611460 -2.61256494 -2.87951581 -3.54822513 +H 12.45814380 10.21459580 12.54843060 2.68558755 -0.21934692 -0.45812690 +H 11.18852880 11.30789440 12.66796280 -0.27693597 0.85556887 0.11742538 +H 11.29970280 9.99091120 13.70028240 -0.84626145 -1.36233084 4.81814506 +H 8.79830780 9.89370020 13.87371760 0.33688359 -0.23651986 0.64310809 +H 8.72550480 11.24868060 12.81089620 0.42716829 1.64388485 -0.33296395 +H 7.47858020 10.04864760 12.79521520 -1.43635781 0.05121705 -0.02578783 +H 12.23628400 7.65830680 8.47144100 6.06128239 3.47217703 -2.01946594 +H 11.65915660 6.17751760 9.11107280 0.34350541 0.28177384 -0.01921630 +H 10.77697340 7.01934600 7.92526960 -0.40606540 0.10057182 -0.91725392 +O 9.40152240 13.25632620 8.18938100 10.74747239 -7.57448576 -4.81174815 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2,4-trimethylbenzene perturbation=5.0 energy=-202.75369082 stress="-0.0017255296039830968 -0.00019980400777547036 0.0002966732592581843 -0.00019980400777547036 -0.002109921020013426 -0.0005411280933353637 0.0002966732592581843 -0.0005411280933353637 -0.0014561720472709573" free_energy=-202.75369082 pbc="T T T" +C 9.18306300 12.15357540 7.91704060 2.93997518 0.90377371 0.39698555 +C 10.42401960 11.34048500 7.39739080 -0.13685021 4.65780621 -0.10629722 +C 7.86213480 11.71213760 7.47984120 1.78051489 -2.89582250 -2.23910460 +C 11.75666480 11.73116160 8.03794740 -2.81303726 0.89147536 1.44373793 +C 10.01044260 9.61191260 11.70093040 3.20192374 2.20530529 9.65189360 +C 10.57569980 8.63205440 12.67655280 -0.23502060 2.78478314 1.10247060 +C 9.84032680 7.85240400 9.99540360 1.80000230 0.11983264 6.09791144 +C 9.71007540 9.23037720 10.55726840 -2.46936242 -4.21115463 -9.88011177 +C 10.75759420 7.32580020 12.35381000 -2.63442875 3.20382643 -5.83167786 +C 10.38909800 6.94406720 10.99574080 -1.14683093 5.71842020 0.56430102 +C 9.88001920 11.10340120 12.18201680 -2.88758756 -3.87169071 -4.03505810 +C 10.95050440 9.15363740 14.10167440 -1.66749262 -3.91711776 -1.73579768 +C 9.50673720 7.39224560 8.66759500 0.41776243 5.22036010 -0.13284184 +H 9.28798340 12.14848840 8.99692460 -0.26358430 -0.28717073 0.89607439 +H 10.22184500 10.37417780 7.52397280 -0.74083007 -4.38008646 0.53695210 +H 10.47626500 11.55505860 6.33883400 -0.00287214 -0.02552054 -0.79034879 +H 7.86845160 11.68422240 6.36915960 -0.31064059 0.11299190 0.21710164 +H 7.74576680 10.66424640 7.80407500 -0.34320646 0.02581927 0.06625016 +H 7.10203560 12.28796780 7.82973540 -2.51119080 1.81061420 1.12153860 +H 11.75525180 11.49118080 9.09874560 -0.08020529 -0.07547183 0.53469015 +H 11.98374040 12.77459780 7.95124880 -0.03471034 0.93691192 -0.18769121 +H 12.52320900 11.21176040 7.63338000 2.69513010 -1.91124383 -1.57512838 +H 8.82138260 14.04455000 7.88467180 -3.69935886 3.08780615 1.94014742 +H 9.28393800 9.90863680 9.82159800 -0.12845545 0.50409428 -0.10114467 +H 11.10992340 6.67380960 12.99125040 1.90358125 -3.56636664 3.33013846 +H 10.50452660 6.00746020 10.73458020 0.64488312 -5.08555100 -1.38859832 +H 9.42535320 11.65355060 11.37031880 -0.12950576 0.45095868 -0.52162561 +H 9.23557060 11.18082000 12.96469560 -2.07591604 0.07005402 2.64321559 +H 10.72594020 11.52437340 12.43138280 4.88489845 2.11380257 1.25472896 +H 11.66477480 9.86137840 14.09557260 2.82305543 2.67876228 -0.20937646 +H 10.11981200 9.54589740 14.61035880 -1.56407002 0.66615052 0.77075332 +H 11.30158340 8.29327060 14.68014400 0.15642458 -0.05342414 0.18649527 +H 8.73519160 8.04679580 8.27599420 -0.69812431 0.05680191 -0.37393263 +H 10.33440300 7.59942460 8.03725320 1.21421255 -0.04888817 -1.09857232 +H 9.24521820 6.44982880 8.61775820 -1.39266056 -5.03890063 -0.28001546 +O 9.46542620 13.52596060 7.54530960 3.50357733 -2.85194121 -2.26806325 +36 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2,4-trimethylbenzene perturbation=5.0 energy=-202.73399073 stress="-0.0010853835759578698 -0.0001709594101199857 0.0002349124966085637 -0.0001709594101199857 -0.002687513988220593 7.854087893079311e-05 0.0002349124966085637 7.854087893079311e-05 -0.0018162731263342124" free_energy=-202.73399073 pbc="T T T" +C 9.36358760 11.81952100 8.44997920 -0.67300719 -1.04915956 -0.22760750 +C 10.52085360 10.93824800 7.93177400 0.90007655 6.25465659 0.16502285 +C 7.99796160 11.10995240 8.14746380 1.29327488 7.62485618 -3.44316474 +C 11.90213220 11.51448540 8.35518340 -1.60982532 -2.61216053 -5.26703376 +C 9.89526480 9.78232160 11.69552180 1.00387395 -0.60333831 -0.45737045 +C 8.84854020 8.99579040 11.25183540 -2.14571751 -0.70500060 -0.27523957 +C 11.57136660 8.26727860 10.66348640 -3.51819441 1.93304435 1.26636654 +C 11.24211080 9.47297300 11.44572880 -6.52302465 -7.79853517 -4.51807987 +C 9.12576500 7.85934320 10.52585220 0.06594362 -0.36994000 -0.20578968 +C 10.40212260 7.49205040 10.23579260 4.18891352 0.60214029 0.14504113 +C 9.59853600 10.96580360 12.43029580 -0.42375884 3.46802064 1.50503778 +C 7.34434320 9.28111060 11.50293580 4.52342855 2.27732155 1.52500720 +C 12.98698700 7.96180720 10.40210520 -3.12734241 -4.62966027 -0.34501624 +H 9.45900360 11.84789180 9.52731460 0.12087038 0.22490484 0.87183666 +H 10.41642880 10.02670500 8.26637860 -0.74141444 -5.09172523 2.05589663 +H 10.42990520 10.92186240 6.89201940 0.01346355 -0.06836772 -2.18646278 +H 7.88740700 11.12257200 7.04541180 -0.02204704 -0.37214410 0.13763908 +H 7.91394020 10.23608860 8.52111160 -0.48515664 -6.32552051 2.73794341 +H 7.21181900 11.78505380 8.49252400 -0.42274028 -0.05282462 0.32408593 +H 11.99714680 11.53754540 9.31884760 0.61011295 0.08445871 5.96729818 +H 12.02079160 12.44882560 7.95125900 0.25675322 2.72463817 -0.97897331 +H 12.67730040 10.90408020 7.90720160 0.52047741 -0.43458025 -0.01958684 +H 8.77781180 13.63766880 8.21047840 -7.92361476 5.47695032 3.50535398 +H 11.93155140 10.02046480 11.73387420 6.56244926 5.40808964 2.89541277 +H 8.35733640 7.21199200 10.15167580 -0.77182777 -0.26313558 -0.12599520 +H 10.66790360 6.60589520 9.66362500 -0.35373618 -0.28737335 -0.19314735 +H 10.47926960 11.58016300 12.70410180 0.05940872 -0.27584303 -0.20507416 +H 8.91992600 11.70696140 11.93899180 0.17269566 -0.45014506 -0.20867183 +H 9.09871080 10.82206000 13.38907800 -0.26488815 -0.45853889 0.40178795 +H 7.19534560 9.39183560 12.55172100 -0.33671163 -0.06092468 1.31104674 +H 7.12256580 10.23526160 11.11673720 -0.54926509 1.55873835 -0.81295708 +H 6.72125440 8.60251800 11.13061760 -2.48986084 -3.14011376 -1.72669352 +H 13.51562040 8.75108200 10.15910560 2.83831917 4.18719264 -1.27996909 +H 13.38533520 7.48332100 11.25651420 0.85966216 -0.56985269 1.31214470 +H 13.03982080 7.19549320 9.60434900 0.21467658 0.22610783 -0.03943453 +O 9.42465840 13.17158660 7.93255020 8.17773301 -6.43223620 -3.61065403 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=5.0 energy=-129.46118058 stress="-0.001950076333307085 -0.0002595189909789002 0.0006463040195174967 -0.0002595189909789002 -0.002514309107811443 -6.8994328443517386e-06 0.0006463040195174967 -6.8994328443517386e-06 -0.0021933565777818645" free_energy=-129.46118058 pbc="T T T" +C 8.99833640 8.97549280 11.95343040 -1.19793317 -7.52855396 0.50143069 +C 10.11014420 8.05465560 11.32535500 0.79289675 3.17844053 4.09148603 +C 7.59917180 8.40476800 11.52552060 3.36256811 3.09115103 0.39219693 +C 11.50705800 8.48776180 11.86078180 -1.51697508 0.26848340 -5.49680143 +C 10.82408960 10.71570980 8.66519060 2.52927468 2.46649805 -1.99356369 +C 10.62400740 10.92101920 7.13298140 -0.29392714 -1.46206132 1.77396409 +H 9.03127780 8.80893500 13.01863360 0.26978351 -0.13599631 1.30793148 +H 9.94827100 7.08872960 11.62318340 -0.69898977 -2.81116655 0.79515497 +H 10.03142800 8.11445580 10.32299540 -0.06559588 0.28097660 -3.81353844 +H 7.52352460 8.51306880 10.51764960 -0.27994193 0.17525965 -3.43284578 +H 7.42263580 7.46785500 11.78886260 -0.52323158 -4.50846920 1.35619043 +H 6.88195240 9.00076540 11.93436220 -2.43761037 1.90125564 1.43643889 +H 11.60014180 8.42196180 12.83437120 0.27399397 -0.46152430 5.24484945 +H 11.68844780 9.50519180 11.55557520 0.19149511 0.75959147 -0.11237363 +H 12.25405920 7.88726100 11.38705660 0.87806711 -0.62812811 -0.36751488 +H 8.57109620 10.78614620 11.95890000 -1.19821979 1.24667379 0.63143125 +H 11.54989360 9.95138780 8.85556940 0.58376079 -0.94929462 0.14224719 +H 9.92947740 10.49388520 9.14491420 -1.78293485 -0.06944813 1.19939808 +H 10.27088460 9.95500960 6.73142940 -0.47851282 0.22703975 -0.20198864 +H 11.58180980 11.06316700 6.67686300 1.16204112 0.43383478 -0.53786282 +H 12.13713720 12.11344200 8.97013140 16.60083142 2.23254312 -5.09865399 +H 9.90528380 12.57035160 7.40951500 3.10124008 11.31136365 9.52796619 +O 9.21163060 10.18929780 11.62034040 2.12089502 5.14502142 -2.53773488 +O 11.38339440 11.99295120 9.19436340 -17.73437215 -3.30052523 5.10776150 +O 9.73799560 11.96555460 6.89602000 -3.65860315 -10.86296517 -9.91556899 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=5.0 energy=-131.95059444 stress="-0.0007136427814238643 -0.0008333238187768218 0.00047617776348468866 -0.0008333238187768218 -0.0016123891688733347 0.00020975662460496688 0.00047617776348468866 0.00020975662460496688 -0.002339917048675986" free_energy=-131.95059444 pbc="T T T" +C 9.28085400 9.10641160 11.58038560 -2.01624171 0.11568475 -0.60715360 +C 10.33346500 8.10826660 11.22031960 -0.60155120 0.29267168 1.28031807 +C 7.83053160 8.72752360 11.13262960 1.60920519 1.07889590 5.90846228 +C 11.68499600 8.40757520 11.77857900 -0.14567967 -2.22195573 -4.43439822 +C 9.79268340 11.82712000 7.90093760 4.33512288 0.06720481 -3.20686514 +C 11.19637460 11.14055400 8.05005780 -3.60167813 -0.84414545 3.96476122 +H 9.25724700 9.27703420 12.63827580 0.02117482 -0.17623810 1.22741672 +H 9.96936660 7.17350160 11.56830480 -0.33437794 -1.41878960 0.61341351 +H 10.30659820 8.02283460 10.18425000 0.35129261 -0.13856647 -2.42167784 +H 7.77754160 8.56862620 10.18028040 -0.28746611 -1.03682355 -6.08964178 +H 7.54074180 7.85395840 11.66995220 -0.41070764 -1.13677403 0.42046318 +H 7.12873220 9.49515280 11.42768620 -0.24001044 0.59451862 0.10696159 +H 11.67780300 8.47273540 12.75323980 -0.05190840 0.32068082 5.50241077 +H 12.04533920 9.27895540 11.37078080 1.02829440 2.45195605 -0.97614082 +H 12.38551660 7.62905020 11.47166960 0.25433021 -0.28315706 0.05719662 +H 9.08335420 10.59824640 10.30702900 -1.98399474 0.61423151 -2.83461752 +H 9.65735140 11.97223100 6.82840280 -0.15245578 0.14018118 -0.78246113 +H 9.88632580 12.77095740 8.30342060 0.19459381 2.51485142 1.17495781 +H 11.89501760 11.52136860 7.41727020 2.29114558 1.43785820 -1.74500173 +H 11.02219380 10.10394600 7.82710500 0.06273025 -1.18895052 -0.51997760 +H 8.48678580 10.47270060 7.99325460 -0.76582407 -2.28550201 -1.45492233 +H 11.03123440 10.89987100 10.04514800 -2.37403426 -1.24055644 1.80821504 +O 9.55840280 10.37351060 11.06058260 2.70362883 0.93561418 2.29592513 +O 8.76186660 11.22748920 8.44876220 -2.82690877 -0.17214706 3.73946154 +O 11.64570500 11.22159900 9.43242540 2.94132030 1.57925689 -3.02710577 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=5.0 energy=-131.2053042 stress="-0.001024067389761777 0.0005555891581762868 0.00012150260930832827 0.0005555891581762868 -0.0014920830568644382 -0.0002309344021105816 0.00012150260930832827 -0.0002309344021105816 -0.0021769627110514384" free_energy=-131.2053042 pbc="T T T" +C 9.07617400 8.90366160 12.02871880 -0.68238225 0.91557941 -0.81432511 +C 10.18417380 8.11115820 11.37076920 0.97407482 0.21747256 2.14973520 +C 7.67080560 8.41108940 11.61510660 3.56987679 2.59669040 0.69870186 +C 11.61187060 8.50022940 11.82501080 -3.36454596 -0.16851166 0.55386585 +C 10.85288280 12.21250600 7.50611900 -3.07144993 -5.06002279 1.28221312 +C 10.52904700 11.80237140 8.97225900 -0.13145661 -3.85995727 -3.88328904 +H 9.14829280 8.81931560 13.10899840 0.20563496 0.22095459 0.54363408 +H 10.02529080 7.07340120 11.58523480 -0.19833997 -1.09918596 0.22569793 +H 10.09907860 8.21164420 10.34582740 -0.20817854 0.30050923 -2.63753117 +H 7.56817960 8.52098340 10.61577280 -0.31381438 0.32506158 -3.70527021 +H 7.52706180 7.46426880 11.84781100 -0.63972448 -4.83495544 1.26354052 +H 6.95312780 8.98322260 12.04636120 -2.31061210 1.95284948 1.63849700 +H 11.69234000 8.36448760 12.86771800 0.23388342 -0.44152197 1.63918100 +H 11.72576500 9.51572220 11.68276220 0.46263533 2.56743243 -0.56030827 +H 12.34270380 7.98224540 11.34541700 2.28734405 -1.71968094 -1.57592781 +H 9.14012200 10.45564220 10.85045260 -0.56018861 0.75477010 -7.22196014 +H 11.61571680 12.81917140 7.47951980 4.53691302 3.45849930 -0.30989288 +H 10.00003840 12.65813040 7.11775620 -1.78233473 1.08988686 -0.98937025 +H 10.31300360 12.60390700 9.56333560 -1.05638089 2.22472232 1.86447629 +H 11.38247880 11.25418920 9.33258200 0.75837059 -0.24769254 0.67964389 +H 11.87510740 10.70317900 6.79510380 5.07804121 -1.89981964 0.83774670 +H 9.50456820 10.24603620 8.29348980 1.52615844 -5.53484950 -6.46870122 +O 9.20136540 10.33140920 11.71428840 0.53456092 -1.60398962 7.82097926 +O 11.05280180 11.01944520 6.66154500 -5.06949949 2.68150052 -0.18745711 +O 9.40215980 10.82535140 8.91959320 -0.77858558 7.16425855 7.15612051 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=5.0 energy=-131.86274381 stress="-0.0014639653765692998 -0.00044137565161005756 -0.00013340077943047214 -0.00044137565161005756 -0.0014080453058125165 0.0004308740066718118 -0.00013340077943047214 0.0004308740066718118 -0.0014206492720281244" free_energy=-131.86274381 pbc="T T T" +C 9.06107600 8.92140780 11.93360440 -0.13150947 -4.75275959 1.22640906 +C 10.24513480 8.01939220 11.38737660 -3.70011448 -0.29689036 -0.99417635 +C 7.68427180 8.45662760 11.46475560 2.45321889 0.88993108 0.07489032 +C 11.56988800 8.45095400 11.79791860 0.78983978 -0.47309341 -5.47924859 +C 10.33580140 11.75590720 8.95082340 5.04646695 -0.83609416 -1.59586961 +C 10.89771300 10.48830920 8.24698260 -4.25148502 0.89645083 1.83093178 +H 9.09676520 8.80527500 13.03068340 -0.02538171 -0.10393513 0.51322980 +H 9.99527820 6.99870300 11.69315580 0.09939971 -0.30155314 0.28243475 +H 10.04539540 7.99039060 10.28038840 0.62570030 0.15402437 0.41765501 +H 7.62364160 8.52405080 10.43035180 -0.07231351 0.22795266 -2.40255712 +H 7.46893500 7.49536400 11.71917400 -0.45381725 -3.19133319 0.92897619 +H 6.93031440 9.03068100 11.86289440 -1.94808704 1.79753849 1.17216312 +H 11.68391040 8.47076060 12.76392820 0.77561708 0.03590677 5.69600240 +H 11.75556180 9.42001820 11.39116780 0.32495678 1.16310781 -0.23977371 +H 12.31319780 7.79335740 11.32049480 0.21351612 -0.04125274 0.27373611 +H 8.66544840 10.76880680 11.88010960 -1.29253918 1.17089869 0.60332644 +H 10.85056100 11.85355440 9.86542720 0.56004605 0.10636670 1.81133100 +H 9.34881760 11.71722840 9.09687660 -4.10913080 -0.24906444 0.43047311 +H 10.63436520 9.64238600 8.85533800 -0.06298285 -0.79919875 0.59730933 +H 11.89555760 10.51841060 8.13978660 4.21655456 0.38384431 -0.25793750 +H 11.52831960 13.08993260 8.11582860 2.83199073 0.39298676 0.17110130 +H 10.22542660 11.15672320 6.57868920 0.05024486 0.49386258 -0.20029656 +O 9.31118380 10.15727580 11.58128080 2.33865976 3.69534147 -2.05977646 +O 10.63149160 12.87634820 8.14309840 -3.36776283 0.54945108 -0.88445896 +O 10.25800120 10.31297700 7.04641400 -0.91108741 -0.91248869 -1.91587487 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=5.0 energy=-131.60204884 stress="-0.0014198940244578558 -0.00026151907009527126 0.0001596350781053664 -0.00026151907009527126 -0.0015237157928200372 0.0002676627498071154 0.0001596350781053664 0.0002676627498071154 -0.0018047954591648976" free_energy=-131.60204884 pbc="T T T" +C 9.12919520 9.11275320 11.89022380 -0.49036223 -4.23206638 -0.71375966 +C 10.28573600 8.22206220 11.30378700 -4.81667942 -0.27431006 -0.64264248 +C 7.72503300 8.61535100 11.40203040 2.74874459 2.65389986 -1.07798723 +C 11.54599320 8.48765260 11.83160680 3.85568672 1.82271074 -0.16825614 +C 10.17355640 11.95663180 8.45048400 -1.34193297 -1.55420537 -1.05343888 +C 11.31965420 11.00825580 8.61172600 -7.88109938 -3.26179206 3.68532848 +H 9.14320420 8.93057260 12.93259740 0.06218563 -0.14412598 1.97593873 +H 9.97089200 7.17947220 11.41775820 -0.03009762 -0.29926704 0.25615661 +H 10.21942140 8.39331180 10.26033500 0.16851915 0.25968383 -1.63374071 +H 7.69443940 8.75359600 10.33651840 -0.10341398 -0.06920457 -0.96415406 +H 7.51196880 7.65208920 11.64165120 -0.48919602 -3.14938120 0.86637957 +H 7.00320960 9.25032200 11.80464240 -1.63691501 1.23054219 0.92682074 +H 11.63686140 8.30777260 12.84315000 0.00102531 -0.55302130 2.78615803 +H 11.88369480 9.53432260 11.72478060 -0.22199617 0.06976911 -0.19331965 +H 12.34365080 7.91208460 11.39537680 0.56965660 -0.56984236 -0.58873682 +H 8.78030880 10.94211280 11.97460700 -2.81878999 2.66206554 1.69066199 +H 10.41540680 12.88686760 8.79599300 0.86328887 3.01347518 1.19508601 +H 9.24482280 11.65883480 8.97217800 0.46077041 -0.36681392 0.10670217 +H 11.43474180 10.85237880 9.67338180 0.50176415 0.10409314 0.74965704 +H 12.10638580 11.30044560 8.19460440 7.06300258 2.58486080 -3.73351099 +H 10.42551400 12.47277300 6.59574160 2.33139665 1.49555402 -1.74334649 +H 10.46369920 9.85232680 7.34879940 -2.00246526 0.61233001 -3.76541415 +O 9.39864380 10.39376920 11.60626440 3.23707942 0.64433812 -2.53730983 +O 9.75866700 12.06369120 7.07740420 -2.36199068 -1.56247485 1.20894813 +O 10.88606980 9.72599540 8.14044020 2.33181864 -1.11681746 3.36777957 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=5.0 energy=-131.5134888 stress="-0.00142950713439845 0.0005420919383821283 -2.2442893956376474e-05 0.0005420919383821283 -0.0016509738162820157 -2.4999990313177837e-06 -2.2442893956376474e-05 -2.4999990313177837e-06 -0.0016070613917174442" free_energy=-131.5134888 pbc="T T T" +C 8.99075260 8.78134520 12.04037140 -0.40254864 0.40808035 -5.30285857 +C 10.13841280 7.94961240 11.40086060 -0.83932587 1.96349193 0.53441645 +C 7.59752600 8.27358220 11.52296560 3.46468774 3.17796276 0.84721593 +C 11.51061660 8.42956720 11.78427500 -0.98810240 0.45786736 -1.99740399 +C 10.94686760 10.92067500 7.22065420 -3.41150066 0.38184708 0.91737447 +C 10.29143100 10.91207560 8.63027580 0.83792555 2.92256323 -3.80264449 +H 9.02661260 8.70649920 13.03995880 0.25480468 -0.16107442 4.13993302 +H 9.96620380 6.96440760 11.70788940 -0.16816702 -2.00513139 0.68476020 +H 9.99924900 7.93782920 10.33239700 -0.07236311 0.18749544 -0.84865091 +H 7.54353440 8.43178940 10.51296460 0.07464097 0.16728830 -3.02344127 +H 7.43083520 7.32500720 11.75786820 -0.76506042 -4.40546901 1.12026853 +H 6.87550120 8.88812100 11.91341100 -2.19905106 1.52562190 1.40543047 +H 11.64191420 8.44022440 12.80025080 0.34980722 0.00953395 2.95305969 +H 11.67446480 9.43149360 11.41936120 0.10644068 0.65469030 -0.22496078 +H 12.24326020 7.80185720 11.36104380 1.25218341 -0.96678667 -0.65211504 +H 8.60142240 10.69024780 11.97119840 -6.17852921 5.12705973 3.64100314 +H 10.47541060 10.16028280 6.64503140 -0.40098777 -1.22208731 -0.87966976 +H 11.95083040 10.75384040 7.28971820 3.05687228 -0.45423723 0.21746204 +H 10.44420320 10.05019320 9.10114360 0.75782044 -3.91841088 2.13686052 +H 9.25743760 11.07083400 8.53050100 -2.19707811 -0.02171381 -0.40757182 +H 9.90057900 12.32997940 6.37114620 -3.71736865 0.44450327 -0.81421782 +H 10.94354580 12.72908780 8.85883020 -0.03587635 0.70479115 -0.88987206 +O 9.20008000 10.18478840 11.62384540 6.07918053 -6.18356807 -3.27621561 +O 10.77125340 12.16896200 6.58099320 3.98286916 0.32402097 0.63112932 +O 10.82458040 11.92742360 9.35907260 1.15872660 0.88166107 2.89070834 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=5.0 energy=-131.63306053 stress="-0.0010119108461278579 1.24966871567522e-05 0.0007877797326550529 1.24966871567522e-05 -0.0010852293045768055 0.00045990790305757535 0.0007877797326550529 0.00045990790305757535 -0.0020891081523388565" free_energy=-131.63306053 pbc="T T T" +C 9.13811740 9.23587640 11.77763380 -0.95997506 -3.06040105 -1.14060111 +C 10.24236540 8.38273920 11.06717880 0.96263526 2.14159743 4.28744385 +C 7.67920400 8.75632040 11.40580440 4.94205219 -2.26442978 -1.76917149 +C 11.69194080 8.74071600 11.58303120 -3.67761370 2.63756924 -0.64930809 +C 9.99197320 11.84454520 8.22438320 5.20719118 -4.52388434 0.71605074 +C 9.86520980 10.39473280 7.67556500 0.75769440 1.49213022 0.98417987 +H 9.22430560 9.06184460 12.81700280 0.39469828 -0.16265218 1.83644595 +H 10.07734080 7.38436220 11.29594280 -0.58224366 -2.27139633 0.45353317 +H 10.17263960 8.50741140 10.07586900 -0.22040363 0.53818784 -4.09066226 +H 7.63104380 8.78577120 10.34067540 -0.41460549 0.31398374 -1.22177761 +H 7.57696180 7.70952240 11.64199780 -0.16399751 -0.66195453 0.48409652 +H 6.97682320 9.29779800 11.83575980 -3.50078443 2.72673932 2.14720633 +H 11.73414760 8.64180620 12.62240380 0.10749816 -0.40391266 2.00905495 +H 11.86333320 9.81424420 11.38502440 0.23361863 -0.20192402 -0.14581639 +H 12.39611120 8.16859480 11.13775300 2.47068477 -1.93053370 -1.59568339 +H 8.67570260 11.08825900 11.93057720 -0.45843623 0.50655035 0.34357857 +H 9.13078100 12.27687740 8.34080100 -5.30917217 2.58405839 0.81570157 +H 10.59585440 12.37225400 7.54630820 1.05772708 1.13085800 -0.94108247 +H 9.49756060 10.43281500 6.69653100 -0.52518315 0.00270035 -2.01412696 +H 9.12971820 9.90239260 8.25082780 -1.20381151 -1.03128759 1.11528527 +H 10.28608560 11.39899460 10.07833780 -5.95846566 -4.51698322 7.45912096 +H 11.54638160 10.04333380 8.41681440 2.00786896 1.34873109 3.03155714 +O 9.32656200 10.55165400 11.47701940 0.77843611 2.02934353 -0.87525695 +O 10.75513240 11.76323600 9.47691480 5.59317278 4.97111292 -8.24496467 +O 11.09167380 9.70408040 7.70001540 -1.53858559 -1.39420302 -2.99480349 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=5.0 energy=-132.09571543 stress="-0.0009070821912719799 -0.00013698193267257542 8.603406029678099e-05 -0.00013698193267257542 -0.000786794248296149 -5.4822270441159096e-05 8.603406029678099e-05 -5.4822270441159096e-05 -0.002679483206949065" free_energy=-132.09571543 pbc="T T T" +C 8.98629520 9.05476600 11.67733360 0.54222649 0.75917085 -2.00654690 +C 10.12613480 8.38823380 10.86782680 -0.12348119 -1.01681866 5.99009728 +C 7.65161100 8.58923740 11.21325600 -0.01348156 -1.55481726 1.72502277 +C 11.48269140 8.74917040 11.40694200 -1.68114499 -0.76315635 1.63081918 +C 10.33672000 12.03793660 8.41845440 -0.77633552 0.35864591 -1.79112685 +C 10.41158360 10.74170760 7.70787820 1.51927955 -1.78257627 1.04638148 +H 9.10390620 8.87874100 12.72056960 0.32933359 -0.25963294 1.29381505 +H 9.98575940 7.31173720 10.99669760 -0.12311459 -0.34983789 -0.09523429 +H 10.05854460 8.59166840 9.91223200 -0.54750906 1.23408968 -5.20380214 +H 7.49037680 8.73878380 10.20885740 -0.12289512 0.47982211 -2.78967606 +H 7.49982920 7.50958860 11.39378520 0.17760891 0.03492714 0.08343480 +H 6.84535180 9.07170100 11.70872160 -0.96384629 0.71702009 0.85033413 +H 11.63977460 8.49001720 12.45424920 -0.31190321 -0.21865813 0.43629214 +H 11.67386600 9.75514560 11.34791500 0.36332306 2.92105209 -0.24297444 +H 12.24005640 8.28693740 10.91059580 2.35522042 -1.63795954 -1.82645896 +H 8.45971520 10.93798020 11.92055440 -2.97302094 1.97557598 2.27441816 +H 9.32116800 12.40015840 8.30982900 -0.91659867 0.37634640 0.13481411 +H 10.93884780 12.73763760 7.88092840 0.82917370 0.87808661 -0.42668562 +H 10.26941840 10.77220660 6.66766340 -0.22125482 0.51084666 -1.77941164 +H 9.67470580 10.03760960 8.07128420 -0.68941915 -0.46209742 0.49733860 +H 10.20014580 11.50472440 10.20122920 -3.29143252 -2.76208919 3.16430764 +H 11.96325100 10.39019360 8.68847760 2.82910047 2.77258154 8.61705062 +O 9.09316440 10.50541540 11.43997460 3.11096161 -2.31385046 -2.18436002 +O 10.77586940 11.97985520 9.70217160 3.89737500 2.56020815 -0.74213001 +O 11.72785080 10.12819340 7.91132300 -3.19816517 -2.45687910 -8.65571906 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=5.0 energy=-131.68436139 stress="-0.0013399527506075066 -0.0004435821187086941 -7.771905318267893e-05 -0.0004435821187086941 -0.001137453465704697 0.0001747841132896901 -7.771905318267893e-05 0.0001747841132896901 -0.0013415041525988544" free_energy=-131.68436139 pbc="T T T" +C 9.14958940 9.07819780 11.93999780 -0.96896048 1.56591561 1.65171666 +C 10.18544500 8.26804940 11.33870800 0.40007059 -0.82292191 -0.95668965 +C 7.80286740 8.73350420 11.53027520 -3.15247362 -0.23768594 -1.39870150 +C 11.53275800 8.62149700 11.75314540 3.35960084 0.25577653 1.09110081 +C 9.52616680 11.40819160 8.28021520 9.23373368 0.56755977 -1.21375037 +C 10.31447640 10.32809860 7.43439620 3.58194435 2.82599164 7.03271979 +H 9.18241520 9.02166820 13.03326640 0.29000042 -0.34479833 0.54744222 +H 10.00162720 7.24126900 11.57127680 -0.35199159 -1.12259101 0.29160424 +H 10.11339540 8.32903720 10.26291200 -0.16874632 0.10740468 -0.88252277 +H 7.63245320 8.77716220 10.43241680 0.39563893 0.12516622 0.11475676 +H 7.49995320 7.73509960 11.78732980 0.05344881 -1.02098736 0.38181437 +H 6.95893760 9.34367900 11.93866320 0.70197053 0.12137111 0.13655824 +H 11.71184220 8.58015160 12.85637340 -0.38190376 -0.05164503 -0.33003669 +H 11.85681900 9.62802200 11.47008320 -0.25683293 0.28190124 -0.14492073 +H 12.34791900 7.97265480 11.34115320 -0.63959481 0.06018480 0.00903052 +H 8.76197100 10.99796580 11.95987900 -3.44626896 2.72995323 1.93059783 +H 8.67538380 11.11064300 8.54736620 -7.24764149 -2.57211007 2.42728393 +H 9.50132220 12.24268160 7.67729140 -0.45533318 2.28244099 -1.44603031 +H 9.85918060 10.13189680 6.62377500 -3.22562712 -1.42588488 -6.36978171 +H 10.37100500 9.45920420 8.06525080 -0.00592080 -1.06260347 0.42464839 +H 10.14270420 11.29542600 10.12665080 -1.00111092 -2.33656060 3.24927881 +H 11.98753840 11.18521800 7.88692600 1.63073846 2.42817901 4.46315453 +O 9.38125560 10.44192380 11.62490600 4.12496820 -1.67975927 -2.40780933 +O 10.38207980 11.81820720 9.41755420 0.22135368 1.89930527 -3.89616432 +O 11.67323440 10.76803420 7.16145800 -2.69106247 -2.57360222 -4.70529973 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,2-ethanediol perturbation=5.0 energy=-131.92690359 stress="-0.0007799098137982268 0.00012394682797258803 0.0002996593969522989 0.00012394682797258803 -0.0005693327740262081 0.00041863179208363093 0.0002996593969522989 0.00041863179208363093 -0.001808929504009899" free_energy=-131.92690359 pbc="T T T" +C 9.07223060 9.02320140 11.94838440 0.58324105 1.39580944 -7.77209097 +C 10.25146620 8.23880580 11.22523240 -2.49821652 -0.19418946 1.15256983 +C 7.71701340 8.66036120 11.32729960 0.48465955 0.86102142 0.35333215 +C 11.59144600 8.54975580 11.78444960 0.34593502 0.57935395 -5.44902744 +C 11.10277160 11.57516580 8.79715720 1.48540936 -0.02012185 -1.54789343 +C 11.03888100 10.33572540 7.95042880 -3.19244213 -0.57332321 6.81557535 +H 9.10565980 8.85312880 12.90738500 0.15138588 -0.79734499 5.70139263 +H 9.99063280 7.19219840 11.39356300 0.02650134 -0.56534807 0.16729854 +H 10.11700340 8.35028840 10.14942020 0.28336004 0.46683307 -0.31092028 +H 7.66327740 8.83650040 10.24961740 0.30039685 0.13030556 -0.14220829 +H 7.49219160 7.64106760 11.50823860 -0.32387861 -1.48260548 0.22756696 +H 6.92337620 9.23747680 11.80209800 -0.32729328 0.26582666 0.15883077 +H 11.67447640 8.44287320 12.76214640 0.39798701 -0.63735178 4.74631970 +H 11.81557780 9.56310460 11.48984560 0.31241505 0.85616725 0.19395554 +H 12.33258360 7.95496500 11.23236540 0.24897983 -0.23667757 0.31926874 +H 8.64436100 10.93574820 11.91007300 -4.22848584 2.94641609 1.71548504 +H 12.12052240 11.88706360 8.94718560 1.23961077 0.13212694 0.13743677 +H 10.68464020 11.47251080 9.73382800 -1.09713446 -0.84748884 2.35447324 +H 11.53245640 9.55627360 8.49247580 0.76617469 -0.87595053 0.41990060 +H 11.45859160 10.45706600 7.10439860 3.08661456 0.97384633 -6.62366992 +H 10.78211120 12.90728900 7.39727680 0.20944811 0.06352007 -0.27277921 +H 9.14842640 10.70221940 7.73719840 -0.10605523 0.22958587 -0.04550634 +O 9.33668700 10.44736560 11.63342820 4.26576396 -3.54381677 -1.09457894 +O 10.38268540 12.61325160 8.22664860 -1.49604739 1.53735311 -0.69258752 +O 9.69907880 9.91283580 7.86668220 -0.91832961 -0.66394718 -0.51214349 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=5.0 energy=-156.3941444 stress="-0.0005699057195979277 0.00028058949566716837 0.00013658191435269757 0.00028058949566716837 -0.002300823599684872 6.502419811117993e-05 0.00013658191435269757 6.502419811117993e-05 -0.0018062252203848912" free_energy=-156.3941444 pbc="T T T" +C 10.43903560 8.42183080 8.21714380 -1.39655922 0.71684298 -3.75941864 +C 11.56289420 7.86756980 7.43674100 2.28005239 -0.44206981 -0.40423798 +C 9.08683460 7.94002100 7.65516180 1.81876194 3.01293329 -0.69628324 +C 12.97442620 8.14355360 8.07594460 -3.60529305 1.51625363 -4.28979927 +C 9.79867220 11.26842760 13.00206740 -0.48096792 1.01744351 0.85938609 +C 10.59802160 11.31613040 11.73211920 -3.50786007 4.14556852 1.01977330 +C 7.65734500 11.40049320 11.86453200 7.68734260 -2.82424048 0.36224548 +C 8.45612900 11.43531880 10.60280140 2.24118470 0.45874140 1.38415675 +H 10.52155780 8.13476780 9.17315860 0.28068676 -1.28555476 4.12500441 +H 11.48440940 6.79452420 7.32374060 -0.31498630 -0.76688883 0.05173837 +H 11.55528500 8.24467120 6.40093140 -0.10333783 0.24916039 0.06066990 +H 8.97549680 8.25374820 6.62022660 0.07654118 0.14561519 -0.42470979 +H 9.00622800 6.94253000 7.70757220 -0.31659276 -4.09543111 0.18562624 +H 8.30770300 8.37200640 8.19556660 -1.63908154 0.91074537 1.15208946 +H 13.04205580 7.77907060 8.97159060 0.36369106 -2.29912782 5.51204511 +H 13.10428320 9.17207560 8.09528000 0.28931592 2.39822218 0.28757591 +H 13.71952860 7.78411220 7.48169600 2.26972402 -1.38279800 -1.84542564 +H 10.32574140 10.21498680 9.00321500 -0.07886341 0.12260098 0.35447197 +H 10.31600160 11.76548280 13.83641120 -0.04784852 0.14027032 -0.03940655 +H 9.63205080 10.25796280 13.29718120 -0.17081383 -1.45099972 0.29097158 +H 7.52542340 10.38932220 12.08617680 -0.91184483 -2.25106311 0.51086065 +H 6.84403740 11.89373360 11.82640880 -5.99843765 3.76955318 -0.20617443 +H 10.76966680 12.38960700 11.49959820 0.55547765 0.12981638 0.21584757 +H 11.45154900 10.80213380 11.77266240 3.70099175 -2.19788967 0.23602701 +H 7.99975360 10.96688860 9.80865180 -1.03739592 -1.56950450 -1.99738293 +H 8.63655360 12.43574860 10.30486380 0.22624061 1.63798867 -0.34409665 +O 10.52574720 9.82122500 8.13587480 0.08417301 1.24711037 -0.20841643 +O 9.82042480 10.82606180 10.73545140 -2.80160402 -1.76714084 -2.70747931 +O 8.49553900 11.91531520 12.91466440 0.53730328 0.71384230 0.31434104 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=5.0 energy=-156.31427992 stress="-0.001355926114385104 0.0008301869923278811 0.0013837612228375866 0.0008301869923278811 -0.0013385473562391407 -0.00042273078461338144 0.0013837612228375866 -0.00042273078461338144 -0.0018153613604395945" free_energy=-156.31427992 pbc="T T T" +C 10.30001760 8.40607800 8.20837080 -4.45184694 2.41169745 2.12301980 +C 11.38391960 7.87390940 7.43156100 2.37692180 0.22373441 1.47859034 +C 8.82598420 7.84694980 7.89745540 6.07719328 -1.70178713 -1.67746536 +C 12.78630380 8.40720680 7.83090540 -5.16975638 0.50944625 4.05095614 +C 9.82992920 12.25225580 10.82171160 1.46932407 -2.63554228 1.16252617 +C 10.49382320 11.96852700 12.21052220 1.16937841 3.01597984 -3.50348076 +C 8.21237040 10.61681600 11.41742920 4.46089448 -0.83966612 0.53321177 +C 8.98258600 10.34832500 12.74206460 -2.18467628 3.65370788 -0.98392650 +H 10.41111900 8.22342760 9.26283740 0.55755257 -0.38621626 1.04877122 +H 11.37065580 6.81640520 7.50162500 -0.05106091 -1.48730670 0.11314215 +H 11.20834200 8.11809960 6.46259680 -0.47614906 0.71262047 -3.54180442 +H 8.69753780 8.01312900 6.88230740 -0.65782607 0.52130707 -2.34881120 +H 8.87730000 6.78810660 8.00666080 -0.22561961 -1.29834396 0.35656995 +H 8.10143060 8.24475200 8.42142440 -3.61802092 2.28916173 3.03901795 +H 12.94695940 8.18604120 8.90405940 0.15212458 -0.10236680 -0.16220166 +H 12.77369960 9.44773300 7.76523820 0.05446253 2.08588679 -0.26365740 +H 13.49841680 8.03308300 7.29889800 4.56289400 -2.49955537 -3.44730353 +H 9.74039760 10.24606560 8.81910300 -2.55497412 1.56832159 4.23736278 +H 10.55738000 12.41376880 10.05410860 0.78081566 0.41767753 -0.58864991 +H 9.15640100 13.03640320 10.88787220 -1.69766083 1.94376274 0.13586806 +H 7.48525600 11.32164260 11.51641600 -2.34857857 2.34213945 0.54496277 +H 7.82152040 9.72060400 11.07708260 -1.02836373 -2.05537100 -0.94478301 +H 11.26758140 11.28079860 12.05717560 1.60834793 -1.75061201 -0.39613022 +H 11.00129640 12.88685540 12.49230000 0.13033602 0.61378868 0.48532380 +H 8.24951680 10.17295920 13.48523440 -0.76997205 -0.45358063 1.23195319 +H 9.65823420 9.57848380 12.66160600 1.96814565 -2.03906884 -0.29802632 +O 10.18321520 9.89295880 8.12400320 3.48827140 -2.87049257 -5.06251313 +O 9.62733640 11.60417700 13.13143540 -2.69924845 -1.91586498 2.76870834 +O 9.17810140 11.04419400 10.41721620 -0.92290844 -0.27345727 -0.09123100 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=5.0 energy=-156.95928832 stress="-0.00074133534629093 0.00021077943318844366 0.0006637472774187668 0.00021077943318844366 -0.0006989745671365622 -8.154227711472047e-05 0.0006637472774187668 -8.154227711472047e-05 -0.0019476212668999647" free_energy=-156.95928832 pbc="T T T" +C 10.03065740 8.68484160 8.31219260 1.06050749 1.66925625 -0.24317338 +C 11.26893300 8.35153600 7.38580640 -3.13800568 0.22418506 -0.22293534 +C 8.63566720 8.31384620 7.85215260 5.13875581 -1.75093782 -2.87420973 +C 12.60084960 8.61078060 7.99608360 -1.36229734 2.33701537 -3.59221920 +C 10.15677540 12.29313500 11.69281760 0.37255231 -5.57785308 -1.97642777 +C 8.76168280 11.96590540 11.33846200 -1.32077422 -0.51793279 -1.62555760 +C 10.50812400 9.94459740 12.12591060 -2.42501307 1.13599359 2.50537508 +C 9.04814900 9.67010500 11.84206900 0.88576695 0.18359933 -1.24303503 +H 10.24750360 8.18753680 9.22476500 0.19442473 -0.83089309 1.51964786 +H 11.12601460 7.31122200 7.12184020 0.09780281 -0.79434422 -0.14199781 +H 11.03549220 8.89606480 6.44063500 0.62412641 0.05682308 0.25505021 +H 8.53152560 8.72604760 6.89555800 -0.62618413 1.03527550 -1.73593520 +H 8.64151860 7.25986940 7.67546400 -0.33306056 -1.24720603 0.09686212 +H 7.93110420 8.59343140 8.46101200 -4.05411254 1.62103731 3.61776089 +H 12.77377580 8.11112960 8.83424480 0.78433747 -2.31371463 3.88059169 +H 12.67040500 9.66317740 8.12976160 0.20182285 1.26708462 0.67514812 +H 13.32581200 8.40917680 7.25533040 1.33940826 -0.62190064 -0.87016492 +H 9.50480540 10.31301400 9.24557980 -3.75337541 1.09475560 4.05654968 +H 10.26661340 13.20476460 12.07842840 0.56147022 3.84240460 1.83871364 +H 10.74800780 12.14624920 10.77527500 0.36853976 0.39665418 -0.14584535 +H 11.08331920 9.80791460 11.28993160 1.78337731 -0.37247463 -2.51122346 +H 10.81359220 9.31460040 12.94397320 0.48885864 -0.52337581 0.47567686 +H 8.10879300 12.10426560 12.15584320 -0.97479412 0.26570420 1.55639560 +H 8.35271880 12.58869540 10.52451020 0.25271404 -0.00981396 -0.07649129 +H 8.89766200 8.70859720 11.40771860 -0.00925291 -1.24773654 -0.47520521 +H 8.42905320 9.73196360 12.68464540 -0.84544402 0.11238248 2.02242913 +O 10.09694420 10.12793080 8.60352620 3.87571171 -1.75310293 -4.50363277 +O 8.53534580 10.57711380 10.88496680 0.41419225 1.53806136 -0.50722520 +O 10.61803080 11.28241040 12.64238560 0.39794496 0.78105365 0.24507837 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=5.0 energy=-156.08279052 stress="-0.0008037798662652912 0.00010243683990223909 -0.00016742313332849753 0.00010243683990223909 -0.0020077573023090265 9.667349279048973e-05 -0.00016742313332849753 9.667349279048973e-05 -0.002003025277199202" free_energy=-156.08279052 pbc="T T T" +C 10.32489580 8.61261820 8.26630700 -1.45568864 0.22333080 -9.71015418 +C 11.40756020 7.97021840 7.30020700 1.06727063 -1.68608391 7.26519819 +C 8.90338720 8.15945220 7.79909720 2.15555798 -1.39878180 2.78121937 +C 12.84780300 8.29679900 7.85321040 -4.74202101 2.00858057 -0.94784784 +C 10.58840960 10.90392860 11.26721080 -2.04347661 -4.14590510 1.78229887 +C 10.27584680 10.59831620 12.75390240 -2.90939709 1.62638618 -2.90331902 +C 8.43763600 11.72242060 10.91595460 0.76412660 1.32358802 2.60401454 +C 8.05006280 11.50806260 12.41914420 4.78722752 -3.14921277 -3.24648299 +H 10.44985900 8.41708120 9.18574200 1.28238092 -1.80191443 7.23834510 +H 11.27994700 6.89063760 7.43498000 -0.06938039 -0.36659691 -0.41648034 +H 11.30293960 8.23091280 6.35654200 -0.78925860 1.48882654 -4.62574332 +H 8.75442620 8.32437700 6.80931740 -0.26596223 0.70381551 -3.30446173 +H 8.79630900 7.09105920 7.97916060 -0.21303069 -0.46640861 0.13618186 +H 8.17248160 8.67413280 8.34895200 -1.32226418 0.85245814 1.02355214 +H 12.95166020 8.03199600 8.82700500 0.18531102 -1.10882710 3.25640216 +H 12.96359700 9.34786120 7.81246220 0.34393676 1.49083001 -0.15288017 +H 13.53995520 7.85690900 7.31010400 3.62041611 -2.22192840 -2.81109405 +H 9.96988260 10.45446620 8.65412620 -0.83667977 0.91063996 1.17596868 +H 11.23520140 10.15415080 10.87559980 0.90241136 -0.80689258 -0.43701297 +H 10.99993120 11.79442200 11.17283600 2.14619624 4.68562053 -0.45015076 +H 8.78022640 12.76653500 10.82654180 0.29867780 0.18258820 -0.11914477 +H 7.58400400 11.63818860 10.34782520 -2.09702683 -0.52276933 -1.77812796 +H 9.87339000 9.62340700 12.81648980 -0.45390457 -1.70789361 0.17594573 +H 11.10119380 10.70941580 13.34704080 2.24519358 0.48823662 1.84782975 +H 7.42632900 12.17915660 12.77147120 -3.13714512 3.66618859 1.80356264 +H 7.64483480 10.53306240 12.47811560 -0.99509960 -1.59125791 0.18421124 +O 10.44379360 9.96587180 7.99528520 1.03899091 1.35343599 -0.94027649 +O 9.24052680 11.52506560 13.19413360 0.94386848 0.42525808 1.03510845 +O 9.41570340 10.81927200 10.48001080 -0.45123057 -0.45531133 -0.46666213 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=5.0 energy=-155.93863424 stress="-0.0011974894247564346 -0.0008805796762254191 -0.0005080961608299609 -0.0008805796762254191 -0.00203002706304376 -0.00024243867059179098 -0.0005080961608299609 -0.00024243867059179098 -0.0018501510454695558" free_energy=-155.93863424 pbc="T T T" +C 10.15066060 8.52880800 7.91895120 3.55016280 1.20223452 -0.24372205 +C 11.39841580 7.87972900 7.23074560 -0.70613539 0.89718716 1.67622953 +C 8.86249440 8.02497660 7.49025180 -0.01488742 2.22300747 -2.39527993 +C 12.76576860 8.28509500 7.80526920 -2.57104479 0.79994641 -4.49413470 +C 8.83699840 11.07760700 10.74974340 4.00177709 3.52286768 5.61883891 +C 10.07862700 10.30298580 11.27618620 -0.70384153 2.09646207 -2.46433448 +C 8.70130600 12.12108620 12.87223760 3.33328766 1.17096669 3.34158290 +C 9.91042500 11.29242420 13.40807200 0.27615399 4.64828129 -5.64634735 +H 10.30609620 8.34714080 8.95117860 -0.01417528 -0.35803277 1.74860136 +H 11.26861380 6.82999960 7.32277560 -0.16144496 -1.47834566 0.11441037 +H 11.30228560 8.10675120 6.20768660 0.14036818 0.43059825 -1.78190992 +H 8.75117160 8.25204260 6.41429200 -0.16616266 -0.28399620 -0.04567024 +H 8.74671220 7.02259720 7.66148340 -0.30691338 -2.85461052 0.47106722 +H 8.10596420 8.56725300 7.97831940 -1.53945267 0.71434641 0.90344089 +H 12.86522760 8.05697380 8.74934580 0.50820021 -1.32120673 5.32971902 +H 12.88162900 9.31754000 7.66278800 0.24401924 1.87944925 -0.01505317 +H 13.51212620 7.83345040 7.23565300 1.59318121 -1.08719029 -1.02704161 +H 9.59597180 10.39999480 8.01279400 -4.35044345 2.42276768 1.36870402 +H 8.30384180 10.56911640 10.11542720 -3.58413388 -2.94904952 -3.35224723 +H 9.20117440 12.02205820 10.33088900 0.05922017 0.22268817 -0.41638824 +H 9.05055400 13.09022800 12.52886540 0.60595942 0.86939294 -0.21109684 +H 8.03798860 12.31458760 13.69440440 -0.74945580 0.20739335 0.86115081 +H 9.77715040 9.39055000 11.62761500 -0.97815239 -3.03176447 1.00781625 +H 10.77854960 10.18648720 10.45424260 0.26968123 -0.28751356 -0.51073831 +H 10.46881420 11.86440860 14.04309720 1.84347568 1.58335409 1.84639417 +H 9.60768300 10.47815260 13.82010020 -2.03659055 -5.70899898 2.73447873 +O 10.35421360 9.99345620 7.76707840 3.77187125 -3.17821633 -1.64160337 +O 10.74981180 11.00541200 12.23210940 0.93736420 1.21985565 2.34673207 +O 8.05043220 11.48206940 11.95706380 -3.25188819 -3.57187404 -5.12359883 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=5.0 energy=-155.93902993 stress="-0.0011276661177953447 0.00041973680134229556 0.000758501524877575 0.00041973680134229556 -0.0017480000729267913 -0.0007768604995487399 0.000758501524877575 -0.0007768604995487399 -0.0026356084436505592" free_energy=-155.93902993 pbc="T T T" +C 10.26698320 8.80510300 8.39189720 -0.36269177 -0.11644639 -0.63648853 +C 11.32656300 8.02193840 7.56403720 1.74508139 7.26614349 0.51099933 +C 8.85339620 8.32084640 8.01149540 2.07171087 1.94955641 3.96823709 +C 12.78976680 8.39093380 8.00543100 -4.91350541 1.37752420 2.28102940 +C 10.68922160 11.46615920 11.52765340 -3.34907590 -2.49102720 -1.07720163 +C 10.32443700 10.15386540 12.21634520 -0.95587703 5.27795992 4.24837128 +C 8.45265600 11.81541560 10.95368260 -1.03369347 -0.92489763 3.02522398 +C 8.05935200 10.55362400 11.69898740 1.10122822 0.74138745 -0.08053763 +H 10.45335880 8.57326600 9.42879980 0.06881868 -0.23635900 0.98642255 +H 11.17701140 7.06255680 7.59342560 -1.05269879 -5.68985761 0.28419935 +H 11.21780200 8.39291760 6.55405200 -0.16951963 -0.03977482 -0.81985140 +H 8.65555140 8.52510000 7.07066500 -0.97851312 1.17245047 -4.93289930 +H 8.75148960 7.32494320 8.16882560 -0.20897633 -3.50053806 0.53866806 +H 8.13222920 8.80362780 8.63577820 -0.77706449 0.60402380 0.58055343 +H 12.93610680 8.05446560 9.00056220 0.32652450 -0.63117185 1.34878661 +H 12.90653160 9.45081660 8.05164680 0.02547924 1.11903998 -0.20309126 +H 13.46315940 8.00092440 7.41829140 3.84327158 -2.26564602 -3.38222673 +H 10.09954520 10.67240420 8.91687240 -3.24186150 4.68991915 7.95535316 +H 11.59978380 11.39014160 11.09293180 3.06382890 -0.27057354 -1.90103956 +H 10.70446280 12.27575220 12.14460940 -0.15909879 2.43564170 2.35277040 +H 8.34546340 12.65464340 11.61376520 -0.19460935 1.01565688 0.91642305 +H 7.82807620 11.96317820 10.16900360 -2.24593226 0.50453720 -2.77722307 +H 10.40278980 9.37527060 11.62326020 0.34022921 -4.18549726 -3.20465438 +H 10.95478100 10.05826480 13.12114560 -0.03392594 -0.25845679 -0.22421993 +H 7.11430040 10.62804780 12.14088080 -1.84445618 0.28248059 0.79321719 +H 8.04519840 9.72933480 11.02889920 -0.01722128 -1.23705263 -1.12246389 +O 10.37646120 10.24156640 8.23770220 3.65425787 -5.70386399 -8.56965317 +O 8.96080140 10.29565480 12.75030960 1.19362129 -0.55364549 0.29415517 +O 9.69697380 11.73744260 10.47666920 4.10466951 -0.33151293 -1.15285957 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=5.0 energy=-154.95947187 stress="3.104331279978693e-05 -0.00032552814292070837 0.000323246322082395 -0.00032552814292070837 -0.0018377499095760118 0.0011480784553462885 0.000323246322082395 0.0011480784553462885 -0.002884553213423098" free_energy=-154.95947187 pbc="T T T" +C 10.29185800 8.55435300 8.12099140 -1.08776173 0.91841977 -10.08050948 +C 11.42786680 7.94753300 7.18088600 0.64929108 -1.99805246 8.29366528 +C 8.90298160 8.17140860 7.45232920 1.79693222 -2.81234035 10.87421554 +C 12.82302060 8.32489380 7.83467680 -2.38855036 -3.52074039 -0.38990966 +C 8.70138160 10.39257140 11.03468940 0.41805969 -0.70883396 5.51366689 +C 10.09107380 10.10788940 11.58325980 -0.30358164 0.69720883 -1.16731657 +C 8.55191960 12.33037160 12.43206860 4.87430229 -1.58465451 -2.50669139 +C 9.99127340 11.99671960 12.99277840 0.03184256 5.71823628 -8.80020542 +H 10.37573940 8.29403240 9.04020640 0.54979385 -2.11198404 6.37085150 +H 11.27868320 6.84664160 7.27742500 0.26549972 0.28354344 -0.37153407 +H 11.36728680 8.23488380 6.25299200 -0.63084289 1.84472288 -5.27629136 +H 8.80555180 8.38349500 6.55985660 -0.60383251 2.26429469 -9.01181817 +H 8.76741240 7.09848320 7.65544300 -0.17819515 -0.17526266 -0.35968814 +H 8.14610680 8.64410460 8.07492160 -0.58570970 0.34162423 0.00576214 +H 12.90401880 7.93971500 8.84893760 -0.19143540 -0.03216748 0.43735390 +H 12.96818760 9.32006800 7.82252020 0.57768003 3.70856805 -0.04638996 +H 13.56168040 7.81670520 7.28526220 1.47750740 -0.57864164 -0.93318846 +H 9.78555300 10.42413580 8.35708760 -1.25818415 0.87485225 0.80949133 +H 8.19568400 9.47544640 10.91524860 -1.09747041 -1.20962557 -0.22728168 +H 8.73868620 10.91953840 10.19107840 0.10065286 2.53000645 -3.77944334 +H 8.62488220 12.94231280 11.53051800 0.36560136 0.79019659 -0.18464256 +H 7.99558780 12.76266620 13.12025820 -2.86769977 2.32421568 3.51944778 +H 10.07625480 9.46274460 12.42514640 -0.37141450 -1.09079627 1.20701981 +H 10.70778740 9.65038320 10.82482020 0.42682082 -0.37630304 -0.59202662 +H 10.50994220 12.96906500 13.08948400 0.16143569 -0.33930463 0.34009028 +H 9.94707100 11.50113680 13.78451240 -0.28484473 -4.60743063 7.13637042 +O 10.46122140 9.92773060 7.92916720 1.60367551 0.96550667 -0.37497240 +O 10.73814540 11.30115740 11.92578900 0.10239534 1.20295068 1.16645789 +O 7.96284700 11.15982740 12.08473200 -1.55196749 -3.31820883 -1.57248351 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=5.0 energy=-156.14549537 stress="-0.0011423547855080522 -9.362369794480027e-06 0.0005558313911454624 -9.362369794480027e-06 -0.0030337787962309536 0.0007539402362498885 0.0005558313911454624 0.0007539402362498885 -0.0018501843376792333" free_energy=-156.14549537 pbc="T T T" +C 10.19300200 8.74326460 8.15782580 -1.27558448 -6.90344280 -0.96590115 +C 11.32429500 7.95607180 7.39996620 -1.44346222 4.20817629 0.05274671 +C 8.77632660 8.13179100 7.81494260 4.70085668 -1.15624080 -1.23666506 +C 12.63131660 8.41550640 7.84147700 2.12001120 -1.14376506 -0.14135860 +C 8.21840880 10.67185300 11.19055840 3.75503267 -1.09285590 4.86863528 +C 8.24551400 11.35010280 12.59163200 3.76715983 0.08403695 -3.19970266 +C 10.61806940 10.90752120 11.14183340 -3.16035423 0.30494600 0.76029094 +C 10.62697180 11.59754480 12.45879260 -1.14363349 -1.20461132 -0.13864064 +H 10.34326860 8.49775180 9.15811520 0.45012929 -0.51173244 2.73397116 +H 11.21725620 6.95610320 7.46665860 -0.59243508 -3.62537375 0.39242581 +H 11.20739460 8.25880860 6.38446500 -0.26623541 0.04775154 -1.43462129 +H 8.66785200 8.21033560 6.77847480 -0.47917386 0.31218228 -2.04665602 +H 8.74703700 7.10026460 8.03547300 -0.05490161 -1.55562417 0.55131824 +H 8.06008640 8.61190440 8.28772700 -3.70387731 2.51556929 2.45200866 +H 12.84896040 8.18926780 8.84617340 0.05952330 -0.62552212 1.94238005 +H 12.83834880 9.43442080 7.79341400 -0.15531752 2.31466297 -0.47170642 +H 13.48163520 7.96154460 7.32286820 0.05839718 -0.31630712 -0.45657276 +H 9.81380560 10.48294820 8.57457120 -1.90409759 2.19595695 2.78913683 +H 7.40744440 10.87695020 10.68268120 -4.51469747 1.15499214 -2.73661231 +H 8.33138480 9.61727280 11.35762120 -0.39744592 -1.37798838 0.23712689 +H 10.76537260 9.88350620 11.23957340 0.27994607 -2.46302107 0.48815041 +H 11.34023940 11.23975340 10.50180000 1.93087590 1.34543409 -2.08595309 +H 8.11901840 12.37911100 12.42965620 -0.37767628 2.07937790 -0.19283487 +H 7.53142880 10.99337480 13.17661860 -3.20837907 -1.74517746 2.97030489 +H 11.51667880 11.37880080 13.00731520 0.88732911 -0.23605995 0.61452389 +H 10.54653840 12.63114680 12.30071120 -0.04186724 2.14759997 -0.21903075 +O 10.24932560 10.00014060 7.93620840 2.41346381 4.28994232 -4.04537339 +O 9.52229260 11.15753380 13.24612980 -0.57547110 -0.49475082 0.40936273 +O 9.30389640 11.07412800 10.47263380 2.87188485 1.45184444 -1.89075344 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=5.0 energy=-156.65173485 stress="-0.0011252438005866076 0.00041553072324047234 -0.00015210580833361267 0.00041553072324047234 -0.0007596089808078168 0.00025814859275220304 -0.00015210580833361267 0.00025814859275220304 -0.0020210515731924478" free_energy=-156.65173485 pbc="T T T" +C 10.46602400 8.54780400 7.90716100 -0.95347528 0.40903335 -2.35864189 +C 11.55921320 7.76989500 7.16637960 -0.22722251 0.37522725 4.31578496 +C 9.05859300 7.98054680 7.57324500 1.72670607 5.55330243 -0.21509314 +C 12.92273660 8.16790420 7.59681940 0.98856004 0.97302215 0.01477063 +C 10.28022880 11.72425120 12.80587560 2.52782255 -1.41383044 -1.08509414 +C 8.96701440 11.90532520 13.38674600 -0.34436376 0.79833029 0.44677695 +C 9.42745880 10.66129060 10.95873520 -3.76233763 0.83672077 -2.85710240 +C 7.98978580 10.91930600 11.51248280 1.75284183 0.44275459 -0.02890986 +H 10.62305260 8.46515060 8.93230460 0.45840931 -0.15114815 2.35384197 +H 11.40679600 6.72567080 7.36745540 -0.23701105 -0.93670088 0.21199708 +H 11.43841700 7.90640400 6.19314320 -0.61547400 0.67701600 -4.72544895 +H 8.90117700 8.10276540 6.54506620 -0.25457971 -0.04124785 -1.97647828 +H 8.94328620 7.05160740 7.85132500 -0.60171533 -5.20211539 1.61053888 +H 8.32210320 8.62225260 8.03432840 -0.60235520 0.21917789 0.53839879 +H 13.11657840 8.00714500 8.64552700 -0.11222347 -0.15844336 0.82950371 +H 13.13470760 9.23428680 7.41581020 -0.19397050 -0.00248508 -0.05509757 +H 13.70168160 7.62732880 7.08727340 0.51704073 -0.51469606 -0.54997404 +H 10.00595280 10.43667540 7.97223980 -7.20709831 5.72272788 5.62925165 +H 11.07255240 11.53020080 13.52717800 0.10022123 -0.14493959 0.44673369 +H 10.63802980 12.55584220 12.20406560 -0.19177967 0.68064204 -0.31350477 +H 9.62399120 11.48906720 10.25098740 0.25804787 0.38415750 -0.18585870 +H 9.39267600 9.76472320 10.35208180 0.06648737 -0.71867768 -0.28007365 +H 8.71476420 11.07937040 14.02503080 -0.24811594 -0.87006914 0.82689297 +H 8.93869540 12.83900620 13.95077680 0.02030026 0.21327587 0.42160225 +H 7.26502680 11.07435140 10.73762880 -0.49623965 0.46750236 -0.67136816 +H 7.69962540 10.05119820 12.05104560 -0.50292092 -1.26138027 0.98579985 +O 10.56370540 9.97626920 7.54422140 7.34151539 -6.92247039 -5.63873157 +O 8.02411920 12.05195360 12.38394500 -1.74640730 0.34245992 -1.32778081 +O 10.32996780 10.54419680 11.90239140 2.53933758 0.24285401 3.63726455 +29 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1,4-dioxane perturbation=5.0 energy=-156.12101521 stress="-0.0007801250085498689 0.000332345712131365 -0.00012973314383792062 0.000332345712131365 -0.0030684857188499055 0.0002894123182052614 -0.00012973314383792062 0.0002894123182052614 -0.0009483511869255208" free_energy=-156.12101521 pbc="T T T" +C 10.11506300 8.70130340 8.11465360 2.36393675 0.55458072 0.69076107 +C 11.29334620 8.04126320 7.34291880 -1.20094294 0.74253429 -0.12423793 +C 8.74536660 8.29538060 7.73743600 2.90670382 -3.26656024 -1.64584704 +C 12.68085040 8.42486480 7.80737100 -2.97945144 -1.96033094 1.81572515 +C 8.25145380 11.49427440 12.49405920 -1.47222709 -7.25968205 -1.36784776 +C 8.32285180 10.79718600 11.08026260 1.52424472 9.44737303 0.17473323 +C 10.58999820 11.30561240 12.70536460 -1.89394259 -5.33787296 -0.92923225 +C 10.68218940 10.66842940 11.28956060 -1.04838284 2.42986421 3.04646682 +H 10.31611360 8.48035760 9.17762960 -0.18069611 -0.25547484 0.32977452 +H 11.13354000 6.98994460 7.39942120 -0.01956126 -1.37580928 0.05995579 +H 11.14838560 8.30625980 6.29032260 0.06107947 0.12341237 -0.33756454 +H 8.61424180 8.48504720 6.71107820 -0.39991003 0.40810674 -1.73768982 +H 8.64715080 7.20329120 7.86223580 -0.16858232 0.01487810 0.11654056 +H 8.05145280 8.76411280 8.26192100 -3.35720252 2.25093102 2.59472790 +H 12.82576380 8.13108240 8.83714300 0.09395805 -0.17389798 0.74519711 +H 12.80849580 9.41553740 7.74164420 0.53098712 4.05380459 -0.24421736 +H 13.38634060 7.95643820 7.25907300 2.56836060 -1.73350492 -2.05041317 +H 9.97292580 10.56019500 8.66998320 -1.39801282 1.75366086 2.85632833 +H 7.33508040 11.10261060 12.97596000 -0.20754636 0.52063164 -0.04843214 +H 8.29839700 12.46856560 12.47479720 0.04105462 5.71049489 -0.49468832 +H 10.69873640 12.29556620 12.69365940 0.46648521 4.43241518 -0.17184053 +H 11.32119480 10.82643340 13.31034080 0.69993736 -0.39020289 1.07681398 +H 8.21932760 9.85137260 11.07855060 -0.75547776 -7.16986149 0.30957905 +H 7.57635000 11.30989540 10.45184000 0.21733197 -0.26076067 -0.37020032 +H 11.53121020 10.98282300 10.83547180 3.23434060 0.89993392 -1.50574442 +H 10.64924080 9.64950960 11.30850200 0.05658654 -3.41014008 0.49656507 +O 10.32613020 10.10382840 7.95639060 1.20662491 -1.13516302 -3.06109477 +O 9.67540960 11.16364600 10.52393480 -3.65764268 0.50789963 -1.75069124 +O 9.25975760 10.94110540 13.24485420 2.76794700 -0.12125984 1.52657301 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=5.0 energy=-158.14221565 stress="-0.0013684326381602386 0.0011446684754919626 -3.512756912649116e-05 0.0011446684754919626 -0.001640166381087166 0.00021841017117405685 -3.512756912649116e-05 0.00021841017117405685 -0.0019908336562839955" free_energy=-158.14221565 pbc="T T T" +C 8.50690580 9.13398080 12.16402820 1.79114627 0.65598335 -1.12419488 +C 9.71053440 8.32316080 11.60948920 -0.05574666 0.24574819 4.36693805 +C 7.24803580 8.72615260 11.53742260 -0.69497268 -1.31583177 0.44483742 +C 11.06087120 8.75414420 12.27651020 -2.92774720 0.95963986 -2.04257189 +C 11.12301200 10.59449840 7.92539160 -1.71368361 4.23736845 -0.44619211 +C 11.94122280 11.90045220 8.26638680 -1.84894887 -0.98147028 0.50239432 +C 9.68371700 10.63541560 8.52297340 2.67729237 -1.50229654 -3.61017301 +C 13.31457600 11.90417240 7.69053920 -2.43213515 3.86356724 -0.57230724 +H 8.45990100 9.01572800 13.22036960 0.03933729 -0.29248976 1.45276265 +H 9.51697240 7.28056700 11.90931980 -0.04203659 -0.11896568 -0.23858199 +H 9.72037260 8.38944940 10.58518100 0.19751703 0.22659146 -2.76956892 +H 7.26666620 8.85487600 10.49828420 0.18967486 0.29283752 -1.99373013 +H 7.00908580 7.66971720 11.71448800 0.12185877 -0.19492788 0.15092460 +H 6.41034500 9.26710940 11.89504280 -1.15116608 0.85827385 0.63926191 +H 11.06896120 8.69146280 13.30946200 -0.24706674 -0.15680754 2.36106872 +H 11.27731780 9.75238040 11.96676160 0.22871839 1.12476738 -0.09051810 +H 11.79178720 8.16271440 11.89409040 2.57613404 -2.02008160 -1.11615829 +H 8.10404280 11.00482080 12.09011700 -8.17401786 5.49012112 2.22827110 +H 11.04481600 10.56150440 6.84618160 -0.12981622 -0.30551667 -0.65143791 +H 11.62750900 9.77901380 8.25774160 1.68640139 -2.81429596 1.16031978 +H 11.96741540 11.94485020 9.34813360 0.23197682 0.07497558 0.79274284 +H 11.31918720 12.78430540 8.00240960 0.36241976 -0.19569316 -0.30715880 +H 9.71497640 10.70726220 9.51321060 0.19451959 0.43200754 4.69400238 +H 9.14838420 11.42017680 8.13036600 -1.18910430 2.40716488 -0.95853455 +H 13.85759180 11.12662640 7.96415300 2.67609654 -3.80054545 1.38023950 +H 13.22157340 11.94194320 6.64304880 0.09365217 -0.17585355 -1.85511466 +H 13.80396740 12.82930500 7.95573380 0.58885488 0.49560642 0.30334071 +H 9.38578100 8.75643280 8.33978480 2.12135686 -3.75831512 1.14192657 +O 8.78799140 10.54291560 11.90354320 8.17542417 -5.75660630 -2.27730810 +O 8.96464600 9.52196340 8.11743120 -3.34593927 2.02504444 -1.56547996 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=5.0 energy=-157.12082969 stress="-0.0018984135896835577 8.028671641443042e-05 -9.808153355872513e-05 8.028671641443042e-05 -0.0013325747126018731 0.0006865936287665496 -9.808153355872513e-05 0.0006865936287665496 -0.0014938429939171912" free_energy=-157.12082969 pbc="T T T" +C 8.18144040 8.59180920 12.76994180 0.58688029 0.87957833 -2.43667197 +C 9.38106520 7.79550620 12.19089400 1.46230316 4.57615891 0.90613610 +C 6.97220280 8.48447160 11.78773620 0.29995490 -3.98168966 6.36099370 +C 10.71539980 7.99330940 12.95856220 -3.91715736 2.97651536 1.23592380 +C 10.98948220 11.61553720 7.64591140 4.65935861 -4.57947041 0.62333275 +C 10.98936980 10.41928720 8.68367960 1.23085203 4.77595588 1.87003405 +C 11.86197520 11.14308040 6.40822720 -11.91894742 2.94228392 -1.18896289 +C 10.28285120 10.90835960 9.99974640 5.93893131 -0.70031512 -0.75551521 +H 7.95926520 8.21930640 13.74362620 -0.44214338 -0.29639040 1.04947853 +H 9.14753380 6.83318060 12.17980780 -1.21456825 -4.64817226 -0.05236875 +H 9.53205740 8.09828600 11.16192460 0.00370228 0.19907790 -0.68071716 +H 7.15639260 8.85616900 10.92227160 1.39275636 2.54793207 -5.89309843 +H 6.69873980 7.41400000 11.70796700 0.05885329 0.13553309 -0.24438842 +H 6.15929860 8.94547040 12.25428600 -1.63666789 1.06211970 0.66142343 +H 10.55882300 7.72657720 13.99292080 0.07375556 -0.37051988 0.70077137 +H 10.96604520 9.07221820 12.98954820 0.03674986 -0.23686069 -0.14191293 +H 11.46821640 7.47774460 12.56324920 3.30777074 -2.33914417 -1.73804999 +H 8.65150880 10.38916420 12.16501520 0.83323515 1.97768022 -4.40143050 +H 10.05726460 11.92167260 7.42620520 -3.41950946 0.99327195 -1.24623884 +H 11.54690040 12.39296120 8.07074620 0.79324154 1.68921500 0.99429473 +H 12.03224660 10.12705400 8.92235920 -0.23829573 0.07328913 -0.10692939 +H 10.50880580 9.62695020 8.29840820 -1.91021497 -3.17656686 -1.51174454 +H 12.70958400 10.85206480 6.59019560 9.37945129 -3.21239078 2.47048317 +H 11.25156140 10.35726840 5.91477060 0.47647717 -0.31105861 0.23433986 +H 10.81936940 11.76510380 10.43063580 -0.03931308 0.19715365 -0.17694708 +H 9.34630080 11.13451620 9.85097840 -5.39305345 1.29777434 -0.87928129 +H 10.39349800 10.15069720 10.71044660 -0.10477912 -1.47749372 1.48961937 +H 12.27782720 12.93167600 5.74392240 0.65915077 0.93808323 0.49015556 +O 8.49934740 10.00045360 12.95933780 -0.85435277 -2.51715964 4.68648932 +O 11.81147440 12.15328920 5.46512400 -0.10442143 0.58560953 -2.31921833 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=5.0 energy=-158.31607451 stress="-0.00020569911938637624 0.0002888406146938579 0.00044479558042993014 0.0002888406146938579 -0.0018936566734353386 0.0005256155901086034 0.00044479558042993014 0.0005256155901086034 -0.0020326894349349876" free_energy=-158.31607451 pbc="T T T" +C 8.49480040 9.19221480 11.98702500 1.81948968 0.09892124 -0.78782517 +C 9.73722340 8.36882800 11.49173580 -1.32278447 1.88086153 2.20236353 +C 7.17522880 8.67769540 11.48311760 1.90013583 4.41761697 -2.92343696 +C 11.07153780 8.87047880 12.00693360 -1.03007876 -6.26047852 2.18691666 +C 10.96552160 10.48776040 8.18094340 -0.61727149 4.33386118 -0.25047554 +C 9.62707040 11.31157260 8.22601680 -0.54364846 -5.10206413 0.70285028 +C 12.11277240 11.34912260 8.75411960 -0.11709353 -1.95623225 -2.64132886 +C 8.38616680 10.43740000 7.74823780 4.68689469 0.83247132 -0.56758580 +H 8.51984000 9.13919320 13.05283260 -0.08185877 -0.01496114 1.43482081 +H 9.49666440 7.36480840 11.71963100 0.12410177 -1.56993898 0.69058839 +H 9.69561040 8.40408820 10.47419400 0.02132039 0.27310259 -3.39995273 +H 7.18670200 8.74858280 10.37178760 -0.07825341 -0.23564473 0.26975956 +H 6.98506720 7.75783100 11.76769940 -0.96791796 -4.85983842 1.53242556 +H 6.40855620 9.33410680 11.79457420 -1.30204293 0.83114302 0.59706971 +H 11.07768800 8.68928440 13.11489280 0.14453605 0.52819288 -0.46293245 +H 11.26998020 9.80247400 11.77754720 1.04897702 4.87472774 -1.20418174 +H 11.83530100 8.16092240 11.63520920 0.16033669 0.45115932 -0.09768054 +H 8.07258700 11.09733640 11.89830840 -2.27658646 1.75621312 0.91325076 +H 10.92259640 9.60193820 8.68385700 -0.39892497 -2.64489411 1.68794102 +H 11.15943720 10.28461460 7.16917640 0.56244241 -0.48053682 -1.86094214 +H 9.66910140 12.18365780 7.71852980 0.34815151 3.03342589 -1.89225969 +H 9.44741420 11.48225620 9.24177760 -0.33731361 0.75497635 1.97681841 +H 12.18640880 12.27010460 8.22735360 -0.09775106 1.32965328 -0.73151172 +H 11.94538300 11.55347520 9.74034620 -0.51883722 0.57884001 3.02021793 +H 8.59248840 10.15767820 6.74528780 -0.12835276 -0.15895162 -1.55497427 +H 8.38845620 9.53350420 8.24835160 -0.18799907 -2.03658774 1.60220923 +H 7.51158280 10.92153860 7.83485680 -3.38632050 1.85606661 0.31129944 +H 13.57629920 10.47477660 7.82444160 0.62339395 -0.63228291 -2.99877452 +O 8.77953300 10.57709900 11.61519740 1.85995487 -2.13304408 -0.98849007 +O 13.35860720 10.67912700 8.69371140 0.09330057 0.25422243 3.23382092 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=5.0 energy=-158.32231425 stress="-0.00121491315297565 -2.3716336580312183e-05 0.000128015056103857 -2.3716336580312183e-05 -0.0017595426954815795 -0.00035352262830872037 0.000128015056103857 -0.00035352262830872037 -0.0022677195465415196" free_energy=-158.32231425 pbc="T T T" +C 8.48411520 9.16578320 11.96316980 1.42072253 -1.14384754 -5.72591196 +C 9.64504720 8.20410660 11.48993580 0.89733570 6.86635420 -0.31020635 +C 7.20872840 8.64993560 11.45911480 -1.43949745 -1.28086634 -0.49331482 +C 10.99834800 8.75431480 11.96642980 -1.01436039 -0.85364849 -0.12758532 +C 10.92762840 10.58215300 8.31345220 3.27577513 -1.04923249 -1.18475269 +C 12.34621900 11.13441640 8.27622540 0.31163190 -2.58886874 -1.12871419 +C 9.89723400 11.55087000 8.36430060 -0.81693329 2.02810420 -1.44383271 +C 13.47375740 10.04815300 8.20167440 -0.53960668 3.75199412 5.66297868 +H 8.49550900 9.21479360 12.94006940 0.09807486 0.41636107 5.56473072 +H 9.45691420 7.29101640 11.78820700 -0.92095306 -4.95622402 1.67438270 +H 9.65204400 8.27264840 10.42981440 -0.21182733 -0.25071323 -1.41667592 +H 7.12638800 8.55398140 10.37630840 0.47771341 0.05603804 -0.42410504 +H 6.93926620 7.66091900 11.85037420 0.25202417 -0.24820899 0.21000864 +H 6.36967200 9.25021660 11.72093860 -0.97609631 0.99794895 0.51395741 +H 11.03939960 8.76842540 13.02592220 0.08241559 -0.02583229 1.50545260 +H 11.22761280 9.74208740 11.64575720 -0.10785664 1.12318274 -0.60118583 +H 11.78570120 8.12903040 11.63276280 1.12576825 -0.88464699 -0.45430349 +H 8.11204780 11.03787300 11.71997460 -3.85087738 3.58954532 2.04704075 +H 10.82597140 9.91776160 7.48211000 -0.37018754 -0.62783096 -1.12169370 +H 10.90053020 9.93693960 9.12695740 -0.33675606 -1.34668358 2.14131126 +H 12.49862360 11.74778900 9.08521640 0.50828841 1.54915475 2.48353503 +H 12.47429940 11.76476940 7.45087720 0.09115964 1.22834365 -1.79403157 +H 10.07273300 12.27253220 9.09585040 0.87977740 1.78590300 1.74443006 +H 9.80532280 12.12021720 7.43140020 0.31311776 0.17394365 -0.42253588 +H 13.39910180 9.43436640 9.12230920 0.01617525 -0.14739080 -0.27294811 +H 13.41445140 9.48627740 7.41299080 -0.39378630 -3.37698536 -4.79387570 +H 14.45215580 10.52769720 8.27093820 0.25867308 0.13362984 -0.19802289 +H 8.55490300 10.73381720 9.49843680 0.24744655 0.07284494 -0.15189852 +O 8.72320780 10.47632700 11.40137980 4.12204875 -3.36065239 -2.00556786 +O 8.65991080 11.04801080 8.56950180 -3.39940997 -1.63171627 0.52333470 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=5.0 energy=-158.03454474 stress="-0.0020996850199450873 0.0004031133968722558 0.0005385591942848053 0.0004031133968722558 -0.0016385804947578974 0.00028593482394672075 0.0005385591942848053 0.00028593482394672075 -0.0007206578569493005" free_energy=-158.03454474 pbc="T T T" +C 8.42224140 8.98052060 12.13670900 -5.29867885 4.14013709 1.39494799 +C 9.50722060 8.20095040 11.82276980 5.72515162 -0.40171135 -0.94162086 +C 7.11008840 8.63178060 11.35826880 -0.03085293 -0.24174517 5.44142344 +C 10.83103820 8.52072400 12.64101040 -3.08619297 -4.12113363 -1.02593201 +C 11.35594140 10.90479620 7.83940620 2.46009499 -2.36888459 3.02273067 +C 10.39444240 11.55032440 7.04774760 -2.52755877 1.80569414 -3.28856032 +C 11.18347920 11.09751980 9.38126740 1.22184951 0.65326289 -1.84511791 +C 10.65960800 11.43278680 5.48627720 -5.35296745 -2.77831871 3.19875510 +H 8.18647420 8.94869400 13.23860020 0.08424160 -0.22384991 -0.41565565 +H 9.28764200 7.19132460 11.92028680 -0.55766431 -2.29799915 0.42407536 +H 9.79144700 8.31373200 10.78043660 -0.03249278 0.17040592 -0.73867054 +H 7.24910980 8.68706400 10.38472320 0.70367702 0.33922992 -4.92905307 +H 6.83169060 7.62397920 11.64633700 -0.20918447 -0.64804158 -0.05340301 +H 6.26624840 9.25945660 11.67840000 0.11689248 0.21294835 -0.04904930 +H 10.61389620 8.32162020 13.63795040 -0.45000773 -0.07016979 2.37175431 +H 11.14016740 9.44347280 12.50075840 1.53168031 4.65294615 -0.76121536 +H 11.58190620 7.81447460 12.39730760 1.06827792 -0.78036082 -0.66292568 +H 8.04818680 10.93455140 12.11136940 -4.31490991 3.00511764 1.66534449 +H 11.37546280 9.80822140 7.68508060 -0.13428373 -0.02419795 -0.13207819 +H 12.37463400 11.21009260 7.58547500 0.43037120 0.29673409 -0.08627079 +H 10.33458240 12.61795700 7.25484740 0.13183901 0.59428077 0.26123415 +H 9.37461700 11.20275280 7.27999960 -0.08208158 -0.21765747 -0.14952953 +H 11.25710760 12.15656560 9.58358940 -0.17832122 0.97175446 0.18421447 +H 10.24627720 10.75664020 9.70778240 -1.67395465 -0.55330373 0.51550940 +H 11.51407400 11.81680000 5.23465340 5.16678934 2.28444686 -1.55671187 +H 10.59359660 10.37349140 5.24808720 0.35527367 -0.45678426 -0.26852337 +H 9.83895440 11.87066600 4.95262440 -0.54423302 0.66373561 -0.49932184 +H 12.98388240 10.63480600 9.91912500 3.61886171 1.11387110 -1.10202081 +O 8.71703700 10.40590440 11.85933900 4.76350940 -3.72252875 -1.75111200 +O 12.13080840 10.41574280 10.13960900 -2.90512544 -1.99787812 1.77678272 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=5.0 energy=-156.53951985 stress="-0.000788753663980565 0.0011917783502836145 8.783601518896912e-05 0.0011917783502836145 -0.002430413469680808 0.0012189262560983192 8.783601518896912e-05 0.0012189262560983192 -0.003223963720941596" free_energy=-156.53951985 pbc="T T T" +C 8.58124440 9.19453140 12.14821240 0.02312590 0.33588114 -5.86384030 +C 9.71724640 8.30241300 11.53524260 0.44748971 2.09460186 6.66015604 +C 7.22485580 8.76976800 11.46124900 2.76129687 4.04057461 1.61112565 +C 11.10848700 8.76275140 12.10478760 -2.69275169 -1.24860939 -1.55453974 +C 10.80557040 11.11966780 8.42748140 0.85710813 -1.03794406 -3.42373013 +C 12.31672900 10.86542780 8.19324860 -1.54306617 3.60973921 2.77101789 +C 9.97314220 9.93682860 7.85585680 -1.66056886 2.30689047 3.90135164 +C 13.19783740 12.09753120 8.50206440 -4.79120455 -1.73915670 0.42395055 +H 8.50248540 9.11332740 13.15597580 0.02196832 -0.24124097 3.47445655 +H 9.50002100 7.33070940 11.90523520 -0.10569447 -1.44632199 0.27592711 +H 9.70870960 8.30543440 10.55389920 -0.22690138 0.20813586 -5.13794250 +H 7.30603460 8.94368040 10.45020840 0.33701906 0.23865439 -2.71844333 +H 7.00044100 7.82768160 11.65970240 -1.13174400 -4.51346557 0.98788730 +H 6.48036800 9.42705160 11.81372920 -1.45980295 0.81701229 0.69729827 +H 11.13396220 8.73258540 13.13449520 -0.17991399 0.01414350 2.67444003 +H 11.33590560 9.71893380 11.78481120 0.54376752 2.22144484 -0.80118109 +H 11.81871020 8.08520980 11.78036280 1.93926626 -1.46607290 -0.91995667 +H 8.17764120 11.04720660 11.62932820 -5.82259819 3.40534958 -1.06882847 +H 10.58846940 11.29754160 9.42243300 -0.58914488 0.21190296 2.37705402 +H 10.52080500 12.00009600 7.84863260 -0.10596217 0.50895257 -0.11218069 +H 12.48745340 10.56142100 7.26195640 0.61755137 -1.24352926 -4.36799585 +H 12.60387800 10.09355600 8.79810400 0.89831880 -2.38949273 1.96332741 +H 10.15550260 9.74413240 6.86911220 0.45349924 -0.39123656 -3.03917792 +H 10.22582040 9.08113340 8.44224040 -0.00574299 -1.07057877 0.44673889 +H 12.92062920 12.86691780 7.88739220 -0.71924436 2.30345277 -1.92254026 +H 13.01885200 12.42665760 9.47353480 -0.26980622 0.59970476 2.13658960 +H 14.14571320 11.90943620 8.38450420 5.55238817 -1.15500103 -0.67053827 +H 8.30256640 10.86110480 7.73772900 -4.30892520 13.46692443 -7.57190332 +O 8.91433900 10.59544040 11.77023500 5.60165221 -4.41996399 1.63287828 +O 8.52366040 10.18586400 8.11525780 5.55862054 -14.02075133 7.13859932 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=5.0 energy=-157.4769435 stress="-0.0010006129781119323 0.0007383084453007143 -0.0006959468360256327 0.0007383084453007143 -0.0024337429527919374 0.0015106549294118875 -0.0006959468360256327 0.0015106549294118875 -0.0018727076846882424" free_energy=-157.4769435 pbc="T T T" +C 8.23988020 8.61775140 12.60843520 0.05414824 0.28821627 -1.88298180 +C 9.51830440 8.08513080 11.90151800 -1.38469351 2.21181494 0.78283709 +C 6.95955100 8.29790860 11.76620760 1.74530919 -3.03280003 5.12670297 +C 10.77192320 8.41599140 12.59588440 0.79559238 -0.01756219 0.53965582 +C 10.82731520 11.08531760 7.70999820 4.87759445 -2.41210968 3.10644903 +C 11.05824040 11.52910580 9.20224900 -3.56751055 -1.38928386 -1.63823544 +C 12.21980180 11.05739600 6.98236480 -6.22220871 1.48758282 -3.19289055 +C 9.69485560 11.63005200 9.93924220 3.53025978 -3.51225489 1.53667006 +H 8.19899580 8.15718960 13.57614080 -0.28873272 -0.29678928 0.90926847 +H 9.39229040 7.07728200 11.77494540 -0.29746704 -3.09698520 -0.21092933 +H 9.50432060 8.47665660 10.91288580 0.10874823 0.66133704 -1.36119123 +H 6.97027900 8.71529580 10.87959540 0.11732483 2.21052658 -4.76878009 +H 6.85786160 7.20377700 11.70727000 0.07573068 -0.06045226 -0.35396757 +H 6.13919980 8.60244440 12.34584560 -1.53001038 0.77584256 0.74743518 +H 10.79903880 8.00926800 13.60000280 -0.03512185 -0.28005631 0.59199207 +H 10.90519560 9.47701400 12.70303080 0.07504623 0.87067748 0.03250644 +H 11.64288380 8.02863520 12.08657000 0.52581975 -0.24799420 -0.38526007 +H 8.33294780 10.44408680 12.11065940 0.16822101 5.01409510 -8.97310558 +H 10.50069980 10.06121960 7.72611840 -0.59807141 -0.78019134 -0.04064428 +H 10.14436740 11.66189480 7.26586040 -2.68229603 2.55707044 -2.07768438 +H 11.52690420 12.43570180 9.22064060 1.39032225 2.89320542 0.03556008 +H 11.68502340 10.85259200 9.69086080 1.16568363 -1.48117298 0.91059738 +H 12.52108200 12.04397480 6.92982240 1.18909945 2.51595250 -0.05833932 +H 12.90404380 10.50281240 7.41416480 3.37277568 -3.13404320 2.29038938 +H 9.09960040 12.30907360 9.54257960 -2.91962395 3.41566330 -1.99619927 +H 9.19349000 10.65684960 9.91876880 -0.13543662 -0.19563484 -0.11212295 +H 9.87518040 11.85598120 10.98107460 -0.01227668 0.27102980 0.66851984 +H 11.44824420 11.02920240 5.19730540 -6.26765806 5.01290187 -4.22520200 +O 8.32014940 10.02941820 12.84654780 -0.11650634 -4.99604587 9.20473775 +O 12.03691320 10.57422880 5.61649200 6.86593806 -5.25253999 4.79421227 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=5.0 energy=-157.96803341 stress="-0.0023368428120805595 0.0002668621139824836 0.0003382761069933595 0.0002668621139824836 -0.002113229999767077 0.0003125045662880765 0.0003382761069933595 0.0003125045662880765 -0.0010730571322040354" free_energy=-157.96803341 pbc="T T T" +C 8.42182220 9.13342980 12.04412900 0.35847190 0.35557530 -0.44243618 +C 9.58048360 8.34865240 11.52811220 1.84936513 0.96867008 0.67335198 +C 7.13439580 8.62774740 11.52645660 -1.72481720 0.12005291 -1.14228174 +C 10.97412620 8.70549740 12.11476240 -4.72358755 1.80894310 1.16204728 +C 10.99556520 11.12977420 7.83011260 -1.85576136 -4.76040174 4.89417208 +C 11.69687600 9.73003300 7.78231600 0.23637341 1.36789514 0.03231409 +C 10.83348080 11.70045600 9.29888120 2.05416687 -2.91307924 -2.23789506 +C 11.89436440 9.16367900 6.38673780 -1.86716757 6.78374737 1.36364318 +H 8.41161420 9.04082540 13.10227580 0.04871176 -0.00318233 1.66516707 +H 9.43397660 7.32390660 11.67188000 -0.58690172 -2.00035040 0.50062111 +H 9.64191840 8.44976200 10.48287700 -0.05199277 0.38309171 -1.91447940 +H 7.07519180 8.68050760 10.42095760 0.19071854 0.06401893 0.13257057 +H 6.91504160 7.59939660 11.78246100 0.15087891 -0.64960652 0.30436006 +H 6.25968120 9.19935780 11.88820800 0.18240577 0.12204737 0.09946267 +H 10.94000020 8.57632820 13.16574900 0.09924728 -0.40135714 1.50277200 +H 11.13670500 9.73725000 11.98258600 0.40741685 1.65704024 -0.38938825 +H 11.72199980 8.19475840 11.72974120 3.64106840 -2.72661002 -2.05694319 +H 8.03205680 11.02374780 12.15591840 -2.90574266 2.51736286 2.30171779 +H 11.42774120 11.77756660 7.26057120 2.89622465 4.20034654 -3.67638558 +H 10.00954940 10.96338300 7.50995160 -1.82833156 -0.10320604 -0.93257171 +H 11.17055940 9.02402820 8.39381860 -0.72435216 -0.57994239 0.59182387 +H 12.65790260 9.84351240 8.27031140 0.72951774 0.00623967 0.26652647 +H 10.46521740 10.93134060 9.93104620 -0.82270480 -1.11876651 0.78408734 +H 11.82216220 11.84717840 9.63781140 1.67673085 0.57381175 0.67502532 +H 10.97478440 9.10803040 5.92912880 -2.48137977 -0.43803330 -1.31913624 +H 12.44511400 9.88406840 5.80988940 0.65587940 0.48886087 -0.57121440 +H 12.34010060 8.32964500 6.37402680 3.53303751 -6.68695431 -0.04141964 +H 9.28198240 12.65000080 9.45992780 -5.47528570 -0.92864256 0.48603423 +O 8.61360560 10.51167860 11.69468860 3.05231442 -2.19173524 -2.45175230 +O 10.14744500 12.83601560 9.38232740 3.28549540 4.08416387 -0.25979342 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=5.0 energy=-157.62043167 stress="-0.00017106984738245908 0.0003662977429460691 -2.6730704620203134e-05 0.0003662977429460691 -0.003364631408307715 -0.000495304431295319 -2.6730704620203134e-05 -0.000495304431295319 -0.002241732935914777" free_energy=-157.62043167 pbc="T T T" +C 8.49106600 9.08585200 12.39594260 0.20904575 -5.70503731 -0.57556246 +C 9.59422640 8.10619900 11.85461300 1.28021615 6.25612882 -1.14248943 +C 7.16949480 8.53988560 12.00323620 -0.59331647 -0.85407540 -1.59212000 +C 10.99952840 8.59650260 12.28849480 -1.12345556 -1.35777457 -2.91434366 +C 10.89051520 11.26270220 7.71608500 2.10348667 -2.06130714 5.43867136 +C 10.06730480 10.24369100 8.60211600 -1.89106199 5.70101011 -0.83608127 +C 12.41215340 10.95273600 7.92238720 -1.89889355 3.68386092 -1.95108424 +C 8.55125580 10.55385580 8.44885880 1.85328830 -3.26896269 1.25881112 +H 8.54065740 8.98251820 13.42430600 0.27303064 -0.05211824 3.04723914 +H 9.42418980 7.17454600 12.11777760 -0.96966057 -4.73396742 1.56786366 +H 9.53325120 8.17969700 10.77184100 -0.05002730 -0.12847863 -0.58947239 +H 7.02418100 8.51871080 10.91484520 0.24359331 0.03418101 -0.28022480 +H 6.91625680 7.54461120 12.33674780 0.38544062 -0.76324211 0.40550233 +H 6.36459140 9.10839740 12.35174700 -1.53663871 1.48287257 0.86900854 +H 11.08242940 8.53561320 13.29223120 0.35565268 -0.15747867 3.76056947 +H 11.19764720 9.59360740 11.99121740 0.12019967 1.26023625 -0.50157526 +H 11.75884900 7.94917620 11.86424800 0.45155127 -0.25277487 -0.27122190 +H 8.02997760 10.87997700 12.26188660 -1.40010674 1.35739157 0.51782034 +H 10.64184060 11.22152220 6.75595320 -1.11315718 -0.26486218 -4.37936493 +H 10.72253480 12.23246560 8.11406800 -0.36143333 1.36333859 0.31505699 +H 10.31497620 10.36556560 9.62175020 0.52685552 0.17816720 1.44485283 +H 10.27332220 9.32411940 8.32334020 0.99831665 -4.86969008 -1.47169405 +H 12.68087180 11.03092300 8.92004700 0.45143564 0.18090571 2.49685426 +H 12.62714260 10.01059300 7.60299440 0.81634753 -2.89536271 -1.22613592 +H 8.31683280 11.47902840 8.78490420 -0.63698536 3.30335146 1.18845493 +H 8.24919940 10.47224160 7.46357460 -0.72967779 -0.27571768 -2.40443375 +H 7.97254120 9.84996320 9.05540500 -0.18878279 -0.18648006 0.03547221 +H 13.05352440 12.68452300 7.37540580 -1.88126068 8.48510022 2.57814114 +O 8.71449620 10.30352840 11.98760340 2.35949243 3.61274849 -2.27853413 +O 13.22104160 11.87911120 7.14495660 1.94650521 -9.07196315 -2.50998016 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-butanol perturbation=5.0 energy=-157.63165946 stress="-0.002157591450981183 0.00108078111209448 0.0009305822595610802 0.00108078111209448 -0.00219772008546837 0.0002309309068654711 0.0009305822595610802 0.0002309309068654711 -0.0015202699305297467" free_energy=-157.63165946 pbc="T T T" +C 8.53246080 9.28876340 11.90470140 -0.73737059 -2.54353502 -0.94821179 +C 9.70998800 8.34912700 11.47342020 -1.44265575 0.46945967 0.39136056 +C 7.12817720 8.75182080 11.44060260 5.16349101 -0.74297821 -0.17782522 +C 11.02798940 8.72430880 12.09154760 -1.51363430 -1.29850845 -1.51555899 +C 10.84328380 10.68438640 8.63154200 1.86077461 1.47585444 -2.56417681 +C 11.74702680 11.94816300 8.78395680 0.60601488 -4.03504715 3.86959638 +C 10.64661560 10.34898700 7.12462080 -4.46707815 -0.85336428 4.44513098 +C 12.00771420 12.28812580 10.28691780 -2.60637716 -4.08574490 -1.99702315 +H 8.51452700 9.22065160 12.95395440 0.04174223 0.25738421 2.16182398 +H 9.44722800 7.30572560 11.70490640 -0.16927531 0.03174895 0.19125737 +H 9.72612580 8.39640520 10.40219860 0.32565175 0.04887570 -1.08584686 +H 7.16066280 8.67505760 10.41443700 -0.12029295 0.04462651 -2.82840731 +H 6.97978020 7.78567980 11.77365140 -0.39281950 -2.30522256 1.15494484 +H 6.40139220 9.34298640 11.73129100 -3.86307011 3.16266699 1.57710767 +H 11.02959520 8.59785820 13.10818880 -0.03809554 -0.38649148 2.92030720 +H 11.23981660 9.69543980 11.87503780 0.69384122 3.18496222 -0.57787374 +H 11.79514340 8.14944340 11.67578880 1.52835070 -1.21419124 -0.70211230 +H 8.11875840 11.10511580 11.76521680 -5.71969314 4.81877471 2.69614005 +H 11.32108400 9.85310940 9.05144260 0.86934264 -1.49752701 1.02879488 +H 9.93228120 10.83081900 9.12151580 -1.83578663 0.29451400 0.82353413 +H 11.33988020 12.71631640 8.32360540 -2.20406800 4.03081726 -2.33541582 +H 12.68395200 11.76632340 8.34442720 1.59512475 -0.38897419 -0.94478872 +H 10.22340840 11.17127360 6.66696520 -1.16520006 2.17749497 -1.35063151 +H 11.48782580 10.13564360 6.66516060 4.42137110 -1.42514386 -2.24347198 +H 11.06840280 12.38551200 10.77461960 -1.16178893 0.32545511 0.67403846 +H 12.48784180 11.46352520 10.78142760 0.55026468 -0.67237792 0.28328237 +H 12.54414340 13.10015820 10.40548880 2.86808461 4.38140367 0.58664771 +H 8.97896080 9.36080060 7.40554480 -4.33924477 1.11459004 2.49778526 +O 8.74503940 10.58704980 11.47153660 6.22125272 -3.53392552 -3.26385424 +O 9.74797060 9.20203160 6.97855200 5.03114399 -0.83559663 -2.76655339 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=5.0 energy=-141.50192748 stress="-0.0014015940757384944 0.0008780773553527065 0.0006043755272851876 0.0008780773553527065 -0.0016654883146825657 -4.0090692353211e-05 0.0006043755272851876 -4.0090692353211e-05 -0.0021225716664757866" free_energy=-141.50192748 pbc="T T T" +C 8.75294680 8.85166980 11.51868100 -5.35094694 4.94528414 1.19957787 +C 9.67494980 7.87744300 11.26950100 4.00318282 -3.32355003 0.12099338 +C 7.29143960 8.49349820 11.07721500 2.77527881 4.35368164 -0.16495827 +C 11.06817980 8.13192020 11.76139320 -0.19413920 1.36884849 1.76761223 +C 10.60295500 12.22852160 8.55260900 2.82137752 0.11414771 -4.37504954 +C 11.35858520 10.92696680 8.13022540 -1.55325450 0.92010776 4.73356364 +C 11.49059100 13.46567460 8.23633440 -0.83404918 -2.12274868 1.95440570 +H 8.67456840 9.10301180 12.59832120 0.25049432 -0.12956523 0.04574568 +H 9.38482100 6.93236700 11.68670460 -0.68024625 -0.77909387 0.55420889 +H 9.78009840 7.65926640 10.25652220 -0.11400452 -0.29369537 -2.45863955 +H 7.30346440 8.35097460 10.06141020 0.00352427 -0.63093388 -2.89390660 +H 6.96828820 7.69397380 11.54100800 -1.75020672 -4.38346399 2.54274745 +H 6.60472300 9.30951400 11.24789800 -0.31582288 0.57560334 0.38173650 +H 11.11702240 8.28262600 12.85633820 -0.25196563 -0.00996602 0.01652488 +H 11.49859100 9.01899820 11.35551520 0.22863353 1.12850321 -0.58838510 +H 11.78438020 7.39956180 11.57008580 1.04111563 -1.88668909 -0.63133911 +H 8.50523440 10.70022400 10.86045780 -7.86096320 6.73902048 0.23413893 +H 9.72995340 12.26176420 7.93802500 -1.08983103 0.15468345 -0.54447043 +H 10.32928380 12.21835140 9.52191080 -0.85320925 -0.26574313 3.63466907 +H 11.65098160 10.90717940 7.16015960 0.88772691 0.14477335 -3.30632403 +H 12.23109540 10.85944940 8.79120140 0.67144112 0.06559479 -0.02087703 +H 11.73192940 13.52177960 7.24145400 0.69293649 -0.00682590 -2.82530280 +H 10.96648040 14.32763140 8.47523960 -1.07812403 2.08581477 0.63005614 +H 12.39636580 13.44374180 8.80871080 0.82739772 -0.01854549 0.54328763 +H 10.11289380 9.84848820 9.16238900 -1.84706762 0.52268569 3.65274064 +O 9.12550000 10.12891360 10.85835980 8.23920860 -7.72312385 -0.14753909 +O 10.55274120 9.80666820 8.36655820 1.33151324 -1.54480428 -4.05521710 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=5.0 energy=-141.38199539 stress="-0.0018944032577909403 0.00022661054673155296 0.00043161095413732305 0.00022661054673155296 -0.0012399751589235025 1.2944889927081879e-08 0.00043161095413732305 1.2944889927081879e-08 -0.0020925818580013575" free_energy=-141.38199539 pbc="T T T" +C 8.65681500 9.07824040 11.49710720 0.56435815 0.02599674 -2.32061007 +C 9.86286600 8.19120960 11.03859620 -4.29295346 0.97800722 -0.34492567 +C 7.27965220 8.62594780 10.96772880 3.02174714 3.69571658 -0.65311611 +C 11.12468740 8.47827580 11.59904420 0.49652680 2.85946742 1.78770904 +C 10.86044220 12.02426660 8.60878940 -1.93843430 -2.93709884 -1.77996095 +C 11.26647380 10.53248580 8.37379780 -1.25785953 3.35352755 -4.81755980 +C 11.46271200 12.53764020 9.76663900 1.58319886 2.20035238 3.53150226 +H 8.63997100 9.02489180 12.52503440 -0.09373890 0.02759307 2.99016074 +H 9.52206000 7.21217620 11.20095900 -0.38882356 -1.98368166 0.67969049 +H 9.80481120 8.24189100 9.99620500 0.39116579 0.32593015 -2.29446771 +H 7.28777680 8.71130560 9.91941980 -0.01621701 -0.03690976 -1.81655713 +H 7.05126840 7.70754400 11.23877900 -1.07763689 -4.71592677 1.42249822 +H 6.54634740 9.28702220 11.31064840 -1.45915051 1.23183945 0.79705394 +H 11.13181580 8.33214060 12.65614600 0.03788374 -0.11359780 1.25999915 +H 11.41472100 9.51774480 11.42618400 0.09819552 0.30183561 0.00533770 +H 11.85635300 7.90110120 11.21503600 2.77699671 -2.18124221 -1.44518632 +H 8.35806660 10.96901360 11.40921280 -7.19350199 6.23594216 3.65104344 +H 11.07730360 12.60853860 7.75526140 0.43460417 0.60422130 -1.44472781 +H 9.76544700 12.02859220 8.69630180 -0.27435532 0.04172846 0.08186268 +H 12.26764020 10.53423300 8.05426340 1.80651368 -0.21954391 -0.16685141 +H 11.11919620 9.96702360 9.18066160 -0.76068854 -2.46278676 3.43834539 +H 12.54224240 12.50609840 9.79367740 0.90315700 -0.06513407 -0.40924539 +H 11.23447160 13.58617700 10.01831680 -0.18542570 0.14759393 -0.30631121 +H 11.20317480 12.01950100 10.66938500 -0.52887579 -0.71946749 0.77681269 +H 9.69412700 10.00143460 7.34572260 -4.18212381 -0.00633513 0.80902898 +O 8.95408380 10.45012080 11.10940620 7.12410019 -6.68913092 -3.69399244 +O 10.58195520 9.99661180 7.16503500 4.41133756 0.10110330 0.26246732 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=5.0 energy=-142.17513288 stress="-0.0011265236969309797 -0.0001480036763247719 0.0005665255117421322 -0.0001480036763247719 -0.002179089162003081 0.000610049876718311 0.0005665255117421322 0.000610049876718311 -0.0010838327793929073" free_energy=-142.17513288 pbc="T T T" +C 8.63515180 9.04735180 11.52367740 0.01598895 -1.96641867 -0.58528030 +C 9.82395560 8.17581420 11.00080700 -2.09299140 2.57894455 -1.82749581 +C 7.26740640 8.62268300 10.93244360 0.86654502 1.37791073 0.98205405 +C 11.12731140 8.51411620 11.59298580 -0.97328537 -4.29070842 0.78587704 +C 11.76337520 11.24521680 8.80837380 -0.09317145 0.22548023 0.82774729 +C 10.40031980 11.28970400 8.15253440 3.71412954 -1.04078774 -1.73006382 +C 11.81385840 12.10485200 10.08963100 -0.16510600 -4.21618735 -1.02921444 +H 8.59353100 8.85245320 12.58401720 -0.08212590 0.02897331 1.15406271 +H 9.50940280 7.18292940 11.07370940 -0.25558969 -2.08810068 0.57791348 +H 9.80436180 8.34738320 9.89980960 0.28358301 0.07913232 0.11401548 +H 7.28207600 8.73107160 9.87776560 -0.05409121 0.16413537 -1.40454410 +H 7.01958360 7.62504800 11.18006740 -0.21464778 -1.45884902 0.37052590 +H 6.47455900 9.25572060 11.35036940 -0.12977809 0.15360314 -0.01233788 +H 11.09034340 8.25645900 12.62961980 0.07751093 0.07791863 1.31105432 +H 11.40026180 9.45537200 11.47088720 1.29333680 4.49015700 -0.62083734 +H 11.85105700 7.83616640 11.19963280 1.08269769 -0.45842545 -0.58278149 +H 8.24599520 10.89329700 11.57230820 -3.22382926 2.57744407 1.39736196 +H 12.01410460 10.21227140 9.03831860 0.05548251 -0.47567509 0.15206088 +H 12.52627840 11.58476800 8.12349980 0.50448756 0.30947206 -0.60925487 +H 9.71911160 10.92194840 8.77423540 -3.14754875 -1.78037201 2.84889334 +H 10.15946620 12.25813500 7.95632460 -0.87013342 3.39442457 -0.71960824 +H 11.07953300 11.76570000 10.76887500 -1.14758260 -0.48875333 1.01293617 +H 12.73324760 12.01590260 10.56425320 2.08657398 -0.20005790 0.96878044 +H 11.64628160 13.05775180 9.89628540 -0.83683646 4.78080713 -1.04050912 +H 10.93791560 10.81017000 6.37947140 3.38270107 1.65693557 -3.28173775 +O 8.93168220 10.38548580 11.27436520 3.40358895 -1.26916130 -1.67275893 +O 10.33154280 10.51611820 6.96912940 -3.47990864 -2.16184172 2.61314103 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=5.0 energy=-141.28539524 stress="-0.0016073868364862862 -0.000555989682058404 0.00029281197460349315 -0.000555989682058404 -0.0014078042899376203 -3.673463289622357e-05 0.00029281197460349315 -3.673463289622357e-05 -0.0015051875047308145" free_energy=-141.28539524 pbc="T T T" +C 8.41940980 8.79401900 11.99434780 -0.09594328 -1.35109424 -5.72917480 +C 9.53394360 7.79849160 11.52455160 0.77154367 4.10172523 3.47133381 +C 7.10897520 8.57489260 11.14526820 4.11021171 -3.88863236 -0.30197234 +C 10.84581160 8.04887400 12.32586160 -0.77823646 -2.25919884 -3.76202086 +C 11.63597960 10.89946040 7.96451040 0.93176303 2.08700378 -1.12183506 +C 10.86407940 12.25997420 7.99270600 0.93906251 -1.23032220 -2.70801488 +C 11.29855500 10.04317240 9.12417780 1.51087250 -2.23582176 -4.05555905 +H 8.24057740 8.69941040 12.97798640 -0.75636352 -0.48566486 4.04630094 +H 9.19401420 6.87792780 11.67980600 -1.43723065 -4.30738745 0.75786681 +H 9.71779640 7.91360940 10.52891160 0.38993431 0.55974606 -3.09863342 +H 7.32472900 8.64546760 10.07514620 0.20962570 0.17090445 -0.10277896 +H 6.77327460 7.54252420 11.32204000 -0.33567319 -0.02471792 0.01762891 +H 6.40419160 9.21581120 11.39617440 -3.62948575 3.22445875 1.30589159 +H 10.71653800 7.91031400 13.31413660 -0.48570217 -0.58807346 3.73953783 +H 11.19475360 8.99414400 12.14590500 0.88511666 2.76161274 -0.44157186 +H 11.61707900 7.36266360 11.95335920 0.12662743 -0.18186064 0.12810633 +H 8.30545040 10.71986240 11.87489840 -1.58926549 1.68078239 0.60573506 +H 11.46840500 10.43632780 6.97608620 -0.20873150 -0.11635517 0.19044556 +H 12.72172100 11.17441200 7.94653520 -0.28311588 -0.22307813 0.14387341 +H 9.81839020 12.02881240 7.87718800 -0.80206013 0.12960599 -0.11930482 +H 11.01128500 12.75253120 8.90374980 0.35521097 1.04782316 1.75411783 +H 10.30829720 9.81930800 9.09540060 -3.34341781 -0.83370405 0.03953800 +H 11.83718920 9.09599660 9.06210360 0.20283266 -0.28827109 0.11068438 +H 11.48510480 10.46411500 9.98691940 1.15566615 2.36080719 4.76678755 +H 12.03707980 13.32764440 6.88052440 9.87529290 2.30165348 0.51119458 +O 8.90358000 10.04047460 11.66115660 2.60861686 0.58489719 -0.62926124 +O 11.21565760 13.12827620 6.85157140 -10.32715123 -2.99683823 0.48108470 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=5.0 energy=-141.42705752 stress="-0.0008663935748275276 0.00026230904542231604 0.0006530241150801343 0.00026230904542231604 -0.0016484492257047422 0.0005962004922547426 0.0006530241150801343 0.0005962004922547426 -0.001953996862366399" free_energy=-141.42705752 pbc="T T T" +C 8.52771160 8.89653900 11.49833620 0.46819538 -2.61841407 -7.36679406 +C 9.64052920 7.80987440 11.33863320 1.74947166 5.55673998 -2.42331595 +C 7.17535040 8.32366640 10.99902700 2.94500218 3.77295747 -1.27033199 +C 11.03281220 8.38754400 11.80613740 -4.84846690 -7.09938140 4.67804791 +C 10.77146860 12.21312440 7.99070180 -0.47028674 0.84799289 4.39676805 +C 11.40688840 11.02570320 8.57685740 -0.60944404 -2.41293395 1.57052384 +C 11.58485300 13.42749920 8.25082020 -0.05322861 0.78586032 1.37334518 +H 8.46913860 9.18940100 12.41575800 -0.34748269 1.99929656 6.04357957 +H 9.34391120 6.99570020 11.82180100 -1.06299516 -3.75040921 2.43569461 +H 9.74517560 7.56471420 10.26794740 -0.25312161 -0.01447984 -0.00064228 +H 7.23598640 8.03714340 9.98868600 0.31776257 -0.55472335 -1.58712780 +H 6.89024820 7.56950500 11.55426760 -1.56564276 -4.18604452 3.04716930 +H 6.45236880 9.07941960 11.05041620 -1.51311908 1.38541650 0.19347574 +H 10.93022360 8.61273220 12.86087960 0.07638611 0.44944833 0.59119016 +H 11.33644140 9.11971480 11.32324040 2.67175470 6.94650809 -4.73892621 +H 11.70756780 7.58347160 11.77665980 1.42639586 -1.20124464 -0.23257141 +H 8.23418640 10.64892600 10.63975620 -3.45284533 2.97576611 0.02238121 +H 10.61997460 12.05955480 7.02360340 -0.77285989 -0.62770922 -4.61808948 +H 9.79116840 12.33305540 8.47999100 -0.20451259 0.02991656 -0.12223720 +H 12.34080220 10.79846640 8.13346880 1.34164624 -0.18582743 -0.90558599 +H 11.65008740 11.11613380 9.65838700 -0.24094440 0.41546688 -0.07917181 +H 12.54852380 13.37863780 7.83271420 1.70977820 -0.32079945 -0.77611782 +H 11.16498380 14.31648240 7.84518600 -0.74734318 1.02260200 -0.56526867 +H 11.75065420 13.66146840 9.32405620 -0.20801757 -0.34297635 -0.13003531 +H 9.96937040 9.79714020 9.06711480 -2.28396353 0.12954142 2.23386289 +O 8.91069260 10.05324720 10.64542320 3.35335935 -3.64757928 0.62325258 +O 10.63743680 9.78163400 8.42833020 2.57452184 0.64500960 -2.39307507 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=5.0 energy=-141.75160194 stress="-0.0008827634804044196 0.0001543435766005156 0.000412962716725719 0.0001543435766005156 -0.0016871046892759655 -0.0004172611816456235 0.000412962716725719 -0.0004172611816456235 -0.0019086908586102372" free_energy=-141.75160194 pbc="T T T" +C 8.42740660 8.80569680 11.65107020 -1.07686454 0.81690148 -2.18914100 +C 9.60267120 8.01412440 11.13220880 0.41695872 2.02773233 -0.41345144 +C 7.04098500 8.47345540 11.02328980 4.85230068 -2.18211374 -1.60518226 +C 10.93538360 8.39133060 11.82927300 -3.27434951 -5.10252660 0.71726031 +C 11.19903560 12.17979600 7.80314100 -1.08805028 -0.33601992 5.62980668 +C 11.56250560 10.95548700 8.70831920 -0.09971573 3.09232916 -1.40450690 +C 11.10133300 11.89410680 6.46785820 0.52679816 -2.56907234 -5.66582537 +H 8.32594880 8.65388820 12.66601440 -0.05953742 -0.51442375 2.92027491 +H 9.35604780 6.99461780 11.20522720 -0.11956319 -1.80238004 0.30896095 +H 9.68686760 8.22750400 10.05859380 0.02320382 0.05212540 -0.27070978 +H 7.14927620 8.59215740 9.95740120 -0.13146313 0.28929117 -0.81623546 +H 6.86317460 7.43480160 11.16817300 -0.49673098 -1.27265876 0.34033312 +H 6.29110560 9.01779120 11.36718060 -3.48155612 2.68505859 1.79869069 +H 10.83139180 8.09671080 12.86409620 -0.02789038 0.26034982 0.88381529 +H 11.18469800 9.32821680 11.71894760 1.34486063 5.19522717 -0.64443876 +H 11.65624500 7.72238640 11.47620160 1.68555296 -0.95257705 -0.91192009 +H 8.06189200 10.70137540 11.77949420 -3.31948920 2.54500271 1.77244227 +H 10.26885100 12.58657660 8.23338720 -0.26417016 0.00544307 -0.07659620 +H 11.89275880 12.94166580 8.00244720 1.56044890 1.34472728 0.39097822 +H 10.80770360 10.25694900 8.68692940 -2.11228229 -1.84056309 -0.10826451 +H 12.41414280 10.54671800 8.30617760 2.49820468 -1.50672400 -1.43757092 +H 10.38042660 11.11275120 6.20463460 -0.31798520 -0.35939489 0.21095233 +H 10.81337960 12.68667360 5.82749060 -0.39487458 1.43724264 -0.68986386 +H 12.04797360 11.51572920 5.98263160 -0.30587160 0.19570705 0.50448113 +H 12.46467060 11.94420140 10.14800140 0.05874195 0.00069494 -0.30882439 +O 8.71605780 10.18841820 11.43295840 3.63626297 -2.04231044 -1.92674339 +O 11.77898920 11.27094840 10.01014440 -0.03293915 0.53293180 2.99127846 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=5.0 energy=-142.11576053 stress="-0.0004958421809970777 0.0004906161591644666 0.00048068802153376176 0.0004906161591644666 -0.0011452847371370158 -3.247122653307912e-05 0.00048068802153376176 -3.247122653307912e-05 -0.0018459451546130065" free_energy=-142.11576053 pbc="T T T" +C 8.57399180 8.94435860 11.84416800 0.20347864 0.08714884 -5.18698901 +C 9.70491480 8.05307260 11.26615900 0.18972564 1.28390889 0.84194437 +C 7.19677080 8.48275860 11.23177360 1.80639268 4.58678871 -0.21795591 +C 11.12201020 8.41338660 11.73084000 -4.15985652 3.63093150 0.11140403 +C 10.33029800 11.25212520 8.33604860 2.21163230 -1.84260710 -4.63786001 +C 11.86744240 11.39309540 8.17301700 -2.55868074 0.52049218 2.84178975 +C 9.87134520 9.89376220 7.75746040 1.12163211 0.85905195 2.24634083 +H 8.55339680 8.89721060 12.86070760 -0.01137972 -0.02777983 3.35311122 +H 9.48014640 7.06585060 11.56229000 -0.35260660 -1.66995724 0.51483503 +H 9.66209340 8.04949160 10.19293020 -0.19959193 0.21170929 -0.89477035 +H 7.21837220 8.61051360 10.15214300 0.18828954 -0.15971190 -0.39965489 +H 6.96929900 7.54408020 11.49275480 -0.98425095 -3.83351758 1.06087034 +H 6.43476400 9.18563160 11.58390240 -0.35874541 -0.06519825 0.20683012 +H 11.13014840 8.47521840 12.77515640 0.18786638 -0.11371668 2.05720304 +H 11.33612260 9.43368760 11.40145200 0.23369971 0.15556976 -0.24201422 +H 11.80765040 7.79194380 11.40794900 3.62631719 -3.34569648 -1.75845245 +H 8.25435980 10.85712120 11.68723900 -4.01196197 3.48699284 1.89790416 +H 10.04689520 11.36084720 9.28231700 -1.08925929 0.39125421 4.30267683 +H 9.88495680 12.02327740 7.75161020 -0.63706746 1.06185678 -0.67824526 +H 12.33049260 10.70195260 8.83489820 0.62946677 -1.09574322 0.70411123 +H 12.18724140 11.20587020 7.22551380 0.86349532 -0.67616093 -3.29693146 +H 10.35987800 9.08732280 8.30078700 0.25088186 -0.36991496 0.15096813 +H 8.84560140 9.76949400 7.90689260 -2.06282916 -0.26677571 0.23799304 +H 10.07789640 9.78031120 6.74722680 0.54928195 -0.11836044 -2.26161600 +H 11.91571240 13.33613520 8.11894180 -0.40443380 0.63971063 -0.53951648 +O 8.89330000 10.31678060 11.38633820 3.64408758 -4.22550468 -1.33182821 +O 12.30339720 12.63214920 8.63439280 1.12441589 0.89522944 0.91785213 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=5.0 energy=-140.93088524 stress="-0.0024738505097028065 0.00038217528707556585 0.0001227908443088923 0.00038217528707556585 -0.0017642762372781218 -0.0003385069616913986 0.0001227908443088923 -0.0003385069616913986 -0.001317355797481376" free_energy=-140.93088524 pbc="T T T" +C 8.44475720 8.93009860 11.63884120 5.98263521 1.88622218 1.45639607 +C 9.72006840 8.15991040 11.09528420 -4.23482364 1.24242620 0.01695746 +C 7.24976980 8.62907620 11.02759060 -4.52216890 -1.89748606 -1.22872661 +C 10.94250060 8.40413340 11.71845580 4.39309736 1.26557844 2.23582318 +C 11.24234160 11.10141580 9.06324340 3.39907413 1.74608025 -2.24632871 +C 11.02794300 11.50738340 7.57399140 1.39002308 0.20399925 2.95709512 +C 12.50628600 11.83553620 9.68336520 -6.29005018 0.56893043 2.46665193 +H 8.46809780 8.74069380 12.68834380 -0.33419434 -0.38841327 1.40810617 +H 9.44775640 7.16349760 11.12775440 -0.62902250 -2.65254160 0.21072275 +H 9.75014720 8.38350620 10.08875880 0.14592288 0.70173815 -2.75921227 +H 7.24310300 8.81731140 9.98465020 0.15330093 0.33286813 -1.52309846 +H 6.95688560 7.55873320 11.13075680 0.23638772 0.22473865 0.09577507 +H 6.39057400 9.17757520 11.42551920 -0.17658528 0.23906073 0.25484819 +H 10.98530680 8.15367740 12.77610940 -0.28170815 -0.27500906 0.60488343 +H 11.27728900 9.45393380 11.71670840 -0.26522872 0.14943176 -0.24321901 +H 11.81194960 7.86255220 11.30902180 -0.19959112 -0.18463375 -0.31146205 +H 8.16106860 10.82179000 11.80854220 -9.86166732 6.95056475 4.31225559 +H 10.37791540 11.22764680 9.59735420 -2.30444544 0.54213729 1.66564912 +H 11.49258680 10.09149060 9.05086320 0.30695734 -2.41205546 0.11425252 +H 10.86634480 12.53934200 7.55761860 -0.55695064 2.17144336 -0.07389789 +H 11.93065020 11.38455580 7.04143140 1.75588928 -0.49133629 -0.91857275 +H 12.26145600 12.89776200 9.73221180 0.20893298 0.43234685 -0.10093984 +H 12.56064120 11.51968080 10.72609260 0.31238658 -0.14967149 0.28231753 +H 13.35509560 11.68623080 9.21903120 4.46827933 -0.94323091 -2.64939830 +H 10.05993920 10.02787640 7.03983540 0.38576688 -5.88512287 0.30339922 +O 8.79655500 10.37327140 11.53116420 9.59437331 -7.57713689 -4.51284673 +O 9.98596580 10.90796160 6.98094340 -3.07659079 4.19907121 -1.81743077 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=5.0 energy=-142.1956507 stress="-0.001105971543334107 0.00024501245674399497 0.00030048988591507977 0.00024501245674399497 -0.0014911219081496163 -4.467714674569292e-05 0.00030048988591507977 -4.467714674569292e-05 -0.0014307873927503511" free_energy=-142.1956507 pbc="T T T" +C 8.65828640 8.92658320 11.54453380 -2.18870513 2.67721948 2.46753240 +C 9.73739740 8.09177440 11.04692580 0.28845928 -1.10457512 2.04016732 +C 7.28788520 8.67851700 10.98478540 -0.03988844 -1.75548368 0.26331062 +C 11.04603280 8.27710680 11.79124180 -0.08019492 -0.58125395 -5.98767239 +C 11.58393640 11.81472100 8.56264200 4.03758800 1.65042803 1.60698508 +C 10.66790380 10.80198640 8.17656740 -0.02034032 -1.55040755 -1.35331561 +C 12.26824460 11.57390860 9.96328880 -2.16728267 -0.99256024 -1.39663296 +H 8.53626640 8.84317820 12.66740120 0.39917167 -0.21689843 -0.50198852 +H 9.38242940 7.06619480 11.13049920 -0.03689819 -0.55283608 0.06898686 +H 9.79707000 8.28315200 10.04100840 0.64013658 0.48201802 -2.95571805 +H 7.27658380 8.77233240 9.93720120 0.17955921 0.14990003 -1.89241591 +H 6.93482520 7.65080240 11.19395280 0.17006237 0.00453863 0.08668485 +H 6.50033180 9.31084740 11.32144280 -0.56989632 0.97503847 0.80941952 +H 10.99044620 8.05218080 12.73135000 -0.40009795 -1.38900612 5.81322646 +H 11.36378580 9.24789240 11.64610340 0.75767344 2.49664081 -0.03014809 +H 11.80511000 7.67104200 11.29761360 0.32424500 -0.40624386 0.05207123 +H 8.31618320 10.90573340 11.63818000 -2.54456242 1.69045024 1.29007803 +H 12.41313640 11.96272220 7.83415060 -0.28058771 -0.31292308 -0.06153268 +H 11.15101060 12.78253020 8.62324820 -0.97739907 1.26739035 0.02615261 +H 11.15787880 9.84707440 8.08561180 0.52112714 -0.82951626 0.02975055 +H 9.92975340 10.67751300 8.88880240 -1.95460444 -0.31546699 2.00189809 +H 12.79885200 10.64270680 9.95878960 0.47855593 -0.88071187 0.02474556 +H 12.92994780 12.32555280 10.23223580 1.45922921 1.77005252 0.35908018 +H 11.49890600 11.52179200 10.72748060 -0.34415912 -0.11874405 0.39324235 +H 9.61593780 11.76439520 6.91984900 -2.79740849 4.40573253 -0.00228534 +O 8.97401280 10.35683660 11.31319200 3.10513860 -2.46221745 -1.51907743 +O 10.09451600 11.01040280 6.92229480 2.04107875 -4.10056438 -1.63254473 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_1-propanol perturbation=5.0 energy=-140.96095178 stress="-0.000620549056260452 0.0003471838078140555 0.0005520817109154512 0.0003471838078140555 -0.002019266975937139 -0.00023463607889390569 0.0005520817109154512 -0.00023463607889390569 -0.002279410286349374" free_energy=-140.96095178 pbc="T T T" +C 8.60390240 8.95363360 11.69202040 -1.29944588 1.56981986 -0.70627254 +C 9.74930640 8.23967340 11.00159380 1.27145193 1.38056194 3.78512964 +C 7.19494360 8.68621640 11.07582600 5.06695023 -3.01781046 -1.80136086 +C 11.15667960 8.44485900 11.72096380 -7.48746159 3.51245992 3.65254228 +C 11.49352260 11.87067400 7.67660940 -0.13700583 -3.31769012 0.99988180 +C 10.78358180 10.88664780 8.63676380 -0.84255475 4.85415883 1.32527001 +C 12.82207260 11.33349400 7.20971840 0.43762990 2.85902014 1.38321141 +H 8.53201240 8.72477980 12.74354400 0.31616065 -0.44118746 0.86617994 +H 9.53510880 7.24004040 11.09712160 -0.65830338 -2.88211977 -0.15988459 +H 9.80500960 8.51301960 10.01997460 0.11964333 0.78958694 -2.98441893 +H 7.28179740 8.85663060 10.01665540 -0.17769950 0.42700663 -0.81446020 +H 7.01834760 7.62105200 11.15872680 -0.37474084 -0.63385006 0.21443046 +H 6.45324720 9.19230880 11.47651520 -3.63684585 2.70690293 2.17512147 +H 11.06970480 8.16812320 12.79498280 0.05895642 -0.24713551 -0.41171672 +H 11.31020420 9.50254680 11.75352940 0.53371333 1.01178849 -0.14248840 +H 11.85738980 7.98714580 11.29099200 5.83876259 -3.85032158 -3.59862322 +H 8.15421240 10.86240320 11.96123140 -3.31625362 2.02504939 1.74696177 +H 10.85000320 12.02661120 6.89258560 -1.75030481 0.29541818 -2.46409573 +H 11.54237620 12.77401280 8.13802200 0.57228933 2.95852601 1.67977540 +H 10.70754680 9.99608280 8.20927140 -0.62129725 -4.30874097 -2.15013377 +H 11.38178240 10.79679640 9.49588560 1.19357627 -0.29231480 1.57891971 +H 12.74401980 10.43688720 6.72718600 -0.23281971 -2.68947021 -1.44721663 +H 13.29335460 12.06356900 6.54532140 0.13837601 0.03515005 -0.26739151 +H 13.49663080 11.23505000 8.05994140 0.30828327 -0.21913648 0.27613628 +H 9.26973700 11.07797320 9.82078720 -3.04345642 -5.09086354 12.06902116 +O 8.84584960 10.40230560 11.60379000 3.69598284 -2.42312592 -1.71450281 +O 9.47588000 11.38243880 9.08488560 4.02641334 4.98831754 -13.09001544 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=5.0 energy=-157.80188266 stress="-0.0014645377167146342 -4.185950483194069e-05 -0.00033789443246880267 -4.185950483194069e-05 -0.0015014203919658145 0.00032820340976979015 -0.00033789443246880267 0.00032820340976979015 -0.0028675094058643754" free_energy=-157.80188266 pbc="T T T" +C 10.01148880 8.48636780 8.44063580 -2.62225406 3.76791204 -10.19205025 +C 11.19827000 8.10457760 7.49377240 -4.62915202 -1.46079050 -0.56104900 +C 8.65581940 7.89304660 7.92233180 1.60258776 0.58559970 3.68749462 +C 12.43099080 8.54583500 7.95773120 3.81724408 2.49690946 1.96620541 +C 10.08744920 11.18761980 11.80891440 -1.87357995 1.20683544 -0.16438395 +C 9.07406620 12.26150620 12.33285080 2.59281065 -0.50322220 -4.14718142 +C 11.16512660 11.71671840 10.90039520 0.81841500 -2.17411197 4.05242601 +C 8.14360460 11.85179440 13.28368320 -2.04582475 -1.66816392 1.98271744 +H 10.19874820 8.21254960 9.30775160 1.78974017 -2.66072982 8.49081776 +H 11.14071620 7.01007900 7.40553140 0.13238137 -0.29168388 0.04432191 +H 10.96930240 8.45166600 6.48368280 -0.19082727 0.32865836 -0.23638462 +H 8.44345160 8.12478440 6.96081140 -0.42631714 1.00167863 -3.33130074 +H 8.68691100 6.84563740 8.02867720 -0.05085965 -1.79860365 0.12794886 +H 7.84953180 8.26532040 8.55159960 -0.31059690 0.12932846 0.23749244 +H 12.70424720 8.19910100 8.95381000 -0.13784324 -0.27352042 0.57522003 +H 12.53130800 9.65262960 8.02285980 -0.33463179 -0.21758453 -0.04083362 +H 13.27074100 8.26142880 7.37234200 0.98179436 -0.52402601 -1.02315963 +H 9.50060280 10.23650940 9.13898220 -2.84491317 1.93031534 5.59213338 +H 10.43627980 10.70969080 12.68216820 1.24206348 -0.67974951 1.39964444 +H 9.66878380 13.03487820 12.65986660 1.59980928 2.22637409 1.09841992 +H 8.62238480 12.65756180 11.42828880 -0.50111927 0.18453798 -0.53734854 +H 10.82228360 12.19192240 10.10066840 -1.56799992 2.19074041 -3.62657832 +H 11.80227780 12.30952960 11.50800500 0.79386461 1.24321881 0.53624819 +H 11.78504400 10.89472800 10.64031220 0.69954850 -1.04294141 -0.78580882 +H 8.56019180 11.53560680 14.20163940 0.98457528 -0.49865318 1.43781059 +H 7.54011160 11.03066780 12.98450620 -0.70747619 -1.15238037 -0.68370034 +H 7.44753000 12.57809480 13.57198840 -1.23036941 1.68697464 0.34205862 +H 9.66014880 9.42639260 11.13610880 2.12697650 -4.26410352 0.06765948 +O 9.88383660 9.97070380 8.39089000 3.20513976 -3.02398266 -5.52923491 +O 9.27698800 10.23845960 11.14697140 -2.91318608 3.25516421 -0.77960496 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=5.0 energy=-157.95070973 stress="-0.0009478165767028524 0.00014268240906289975 -0.0001389761135628225 0.00014268240906289975 -0.0018845521091753034 0.0002733268194747085 -0.0001389761135628225 0.0002733268194747085 -0.0026473542710179587" free_energy=-157.95070973 pbc="T T T" +C 10.08701340 8.75962920 8.28365840 0.26923473 1.21881664 -7.58793516 +C 11.16973560 8.09338760 7.33716080 0.66112788 -1.01216374 9.94034626 +C 8.75164820 8.32906420 7.83466000 -0.67473145 -1.20475170 0.40758338 +C 12.53483220 8.43137620 7.87258260 1.01558103 -0.79535144 -0.88480256 +C 9.09199720 11.37076500 12.53604060 2.41221264 0.54310026 -2.24958794 +C 9.78446240 10.25936160 11.67503880 2.63939229 2.70992634 3.31848209 +C 7.68541100 11.13019580 12.76224200 -1.38326466 0.55377748 -1.35913005 +C 11.32217160 10.43192580 11.50126100 -2.71435918 -0.38344714 1.37230374 +H 10.23190840 8.57246920 9.23200320 1.13246905 -1.09432079 5.32857998 +H 11.03109560 7.05776860 7.49559100 -0.25996395 -1.71451531 -0.14534664 +H 11.05470920 8.31019040 6.43460840 -1.26030965 2.20485209 -7.92049425 +H 8.51446760 8.46544880 6.81367180 0.25406853 0.47952006 -1.60201664 +H 8.56759620 7.28189720 8.00348220 0.10634130 -1.03064002 0.28494221 +H 7.95881800 8.79495420 8.34652840 -1.23910012 1.04602219 1.12187140 +H 12.73015860 8.15212640 8.89460240 -0.27191545 -0.42802235 0.78876493 +H 12.73673660 9.46633540 7.82682460 0.15639801 1.64033104 -0.16131553 +H 13.33984380 7.95092000 7.29138080 -0.02885683 -0.08189889 -0.10239863 +H 9.69463680 10.62658540 8.51180420 -3.31536236 3.09832768 3.34527884 +H 9.62728800 11.44576240 13.45142900 0.70866905 -0.02162227 1.37119879 +H 9.64209660 9.38036160 12.19369360 -0.62075589 -2.42662225 1.20784686 +H 9.31474520 10.21665040 10.79725740 -2.02075324 -0.21320288 -3.89726225 +H 7.14095060 11.05056220 11.81296560 -0.09646901 -0.00934908 -0.16971913 +H 7.51834060 10.24997020 13.29514800 -0.26727277 -1.89541361 1.09398874 +H 7.22751780 11.91264620 13.32042660 -0.53938804 1.01542095 0.67454662 +H 11.81720240 10.46073940 12.43700660 0.57953119 -0.11842082 1.35791877 +H 11.50007040 11.32697460 11.04615820 0.63637905 2.71680122 -1.51161386 +H 11.72514660 9.67379720 10.92420120 0.89285009 -1.83253773 -1.32773114 +H 8.96793920 13.32053960 12.28407420 -1.95917714 3.44841759 2.44562324 +O 10.22616620 10.15633060 7.97558680 3.45393666 -2.30603640 -2.81721126 +O 9.34028900 12.64299480 11.82287900 1.73348826 -4.10699713 -2.32271083 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=5.0 energy=-158.43276039 stress="-0.000987617338474148 0.00026238341300355094 -0.00026318843660909824 0.00026238341300355094 -0.002288566886070992 -0.0002939515618227151 -0.00026318843660909824 -0.0002939515618227151 -0.002155672161958937" free_energy=-158.43276039 pbc="T T T" +C 9.86963020 8.51614420 8.49941400 -1.47251991 0.12157744 0.01530822 +C 11.02814180 8.14105720 7.59342680 1.61470052 1.23322445 6.17010721 +C 8.55721700 7.79370180 8.08302980 1.80453731 1.07678127 4.88201454 +C 12.35000000 8.79574160 8.16511960 -2.75249102 -3.25937645 0.07055273 +C 9.21877980 11.45767900 12.02474440 0.50971595 1.23474019 0.83662250 +C 10.72146980 11.60268500 11.88012900 -1.87493481 0.32963419 -3.65169909 +C 8.83330000 10.88420300 13.31736560 0.23033306 -1.42745193 -0.13032752 +C 11.12734640 12.27990740 10.52647020 -0.89558310 1.17654505 4.68564865 +H 10.05121840 8.30146000 9.57537460 0.36256405 -0.27912192 -0.25816297 +H 11.13081980 7.11881060 7.70099260 0.31566257 -2.62392203 -0.18699922 +H 10.85052820 8.40574300 6.66157540 -0.87830679 1.36319540 -4.71155726 +H 8.34560760 8.00313280 7.15541680 -1.27863051 1.29182420 -5.38902048 +H 8.67213620 6.77788360 8.19567560 0.30769347 -2.83703808 0.23557543 +H 7.73596580 8.08464820 8.72416680 -0.43209006 0.33222053 0.36026618 +H 12.57687040 8.45339180 9.15277520 -0.12367695 -0.33027627 1.06334150 +H 12.28058180 9.79265580 8.15660900 -0.28122064 4.12044607 -0.01961001 +H 13.12421180 8.48076620 7.58795480 2.69054266 -0.80304855 -2.00410036 +H 9.27832900 10.27633480 9.21453140 0.03189856 -0.14862083 0.13434830 +H 8.75824780 12.43274580 11.92468180 -0.17329433 1.06302668 0.06688100 +H 11.07124740 12.09740800 12.69992820 1.21085786 1.72242443 2.35594714 +H 11.11699580 10.64429020 11.87671780 1.00043027 -2.32219178 0.17470253 +H 9.25571560 9.91246900 13.49416860 0.59462196 -0.90977550 -0.15096497 +H 9.11385100 11.44715000 14.12380240 1.00394542 1.93042835 2.30168952 +H 7.80346880 10.74103560 13.44614220 -2.10905797 -0.10139311 -0.13201981 +H 10.69603080 13.25306040 10.51633160 -0.73937035 1.13889605 -0.28890693 +H 10.88898300 11.76680420 9.70750760 -1.13689159 -2.33760333 -3.39643899 +H 12.13829060 12.45573180 10.56738800 2.88610190 0.27976434 -0.13165970 +H 7.79452700 10.53717720 11.03025300 -1.05856949 0.03921737 0.32231088 +O 9.66089860 9.91982800 8.38658260 0.10032143 0.76879225 -0.28219908 +O 8.73564380 10.67262700 11.01923560 0.54271051 -1.84291848 -2.94164994 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=5.0 energy=-157.71909205 stress="-0.0006910466646599566 -0.000297708064022201 -0.00013047554014089882 -0.000297708064022201 -0.0014056886367967653 0.0010630916453827212 -0.00013047554014089882 0.0010630916453827212 -0.003029936323484767" free_energy=-157.71909205 pbc="T T T" +C 10.07733380 8.67599220 8.33236420 -0.71167817 -1.97367101 -2.83636516 +C 11.22324180 7.98525400 7.53369360 0.94049347 3.36659860 3.56754657 +C 8.70130760 8.15368100 7.81011740 1.97957236 -0.80138213 4.79608071 +C 12.60465220 8.44667320 8.15099940 -1.91937825 1.02620210 -11.76275666 +C 9.96150000 11.12083060 12.27355340 -1.94010915 -3.96312115 -0.20048282 +C 9.29757240 11.64938100 11.07666720 -3.31361830 0.96807417 0.10561440 +C 10.75944240 9.83734600 11.93438660 -2.27305400 0.45203407 3.56740241 +C 8.47515220 12.97316420 11.32734580 3.90871429 -1.44715164 -1.52920545 +H 10.22007480 8.48164480 9.35883480 -0.03634518 -0.56799265 1.79305276 +H 11.12385820 6.97462280 7.58341040 -0.33971444 -3.26339067 0.18714043 +H 11.12713820 8.30786940 6.55987020 -0.07356718 0.74236697 -2.56348032 +H 8.54700280 8.30789580 6.83867780 -0.47193068 0.74271939 -4.19896033 +H 8.64246540 7.10900260 8.07225300 -0.13972445 -0.88316411 -0.14305565 +H 7.95245600 8.61218060 8.41012240 -1.15504126 0.72804437 0.48603953 +H 12.71207640 8.18340800 9.00907520 1.34007050 -3.25369174 10.44065929 +H 12.69655180 9.48017380 8.01907640 0.00930753 1.96205901 0.09315160 +H 13.38686920 8.04022800 7.48050560 0.10956057 -0.17253460 0.43060303 +H 9.52482100 10.51579380 8.59214580 -0.41716592 0.20754588 0.33070404 +H 10.57890180 11.82730220 12.64032260 2.45307662 2.70733330 1.59863046 +H 9.98905920 11.81529020 10.31156160 1.58299606 0.44776879 -1.34501210 +H 8.57392180 10.92248360 10.65159440 0.13788000 -0.20839263 0.28108607 +H 10.08437980 9.07773860 11.62180580 -0.83344255 -0.83341493 -0.51463924 +H 11.46108480 10.00152740 11.23693160 2.80382050 0.66978665 -2.79246851 +H 11.23228720 9.46029860 12.85045020 0.23085687 -0.03088514 0.07427428 +H 9.16456700 13.72323000 11.64060340 0.67744730 0.91830339 0.64730615 +H 7.75227620 12.84065220 12.00481420 -2.87441445 -0.57919673 2.83179587 +H 8.07852100 13.32807080 10.43595360 -1.01174240 0.60296138 -2.01753097 +H 9.29490640 10.46830380 14.00370080 2.79309538 -2.43701582 5.07404278 +O 10.17066420 10.02108920 8.08000500 0.88253008 2.10903567 -0.63604862 +O 8.92853940 10.81493640 13.28091800 -2.33849515 2.76417123 -5.76512453 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=5.0 energy=-158.44424564 stress="-0.0010432408876153787 -0.00014659896228090061 0.000534662851073354 -0.00014659896228090061 -0.0015547062150714913 -0.0005118525444407733 0.000534662851073354 -0.0005118525444407733 -0.0014415486095701244" free_energy=-158.44424564 pbc="T T T" +C 10.29317900 8.77314020 8.35804920 -1.48264566 1.81345608 0.08214439 +C 11.33389400 7.99791860 7.64019080 1.79891141 3.17961146 1.26083299 +C 8.88883820 8.31424220 8.07408780 1.36934110 -1.74506231 -0.70093794 +C 12.75770260 8.43849060 8.10005040 -1.02472120 -5.30273901 -0.17492908 +C 9.24554900 11.12576960 11.35657500 1.34389237 3.31612876 -0.78218343 +C 9.63553760 11.94105120 12.64378600 5.54115067 -2.28641101 -3.35574796 +C 8.49126540 12.06438680 10.33937900 1.33379388 1.93003841 4.16478357 +C 10.57437820 11.09793640 13.55857660 -0.75233344 2.71561859 -1.83433552 +H 10.42168540 8.73251840 9.42838680 0.47158426 -0.25420459 0.96199973 +H 11.17263860 7.01551340 7.84269020 -0.36195674 -3.30462632 0.63696174 +H 11.21569620 8.14907540 6.60978140 -0.17764122 0.29028183 -1.93164883 +H 8.67615440 8.33567000 7.03049380 -0.09560945 0.00138152 -1.31079733 +H 8.71210260 7.29561800 8.41088420 0.11821403 -0.55749514 0.15600141 +H 8.14994700 8.87197220 8.51299900 -1.90866963 1.88959406 1.49591016 +H 12.90582840 8.16977920 9.14210400 -0.03265678 0.09731742 0.54286037 +H 12.92525300 9.40384300 7.95057120 0.72808185 4.42181979 -0.69411214 +H 13.49366580 7.82064980 7.55132520 0.04354310 0.29697534 -0.02433280 +H 9.77477340 10.71163960 8.40533180 -3.06613220 2.11775191 2.10448511 +H 10.18815060 10.85719080 10.83695580 0.18315525 -0.27890573 0.16581228 +H 10.22685540 12.83318980 12.31987140 -0.49798460 -0.28087192 0.00197137 +H 8.82069820 12.23126420 13.09867220 -4.54334067 1.59223133 2.67010788 +H 7.63757380 12.50227740 10.88968460 -0.09154685 -0.08209895 -0.26987926 +H 9.12097820 12.91766440 10.02588460 0.03613852 -0.28633425 -0.00371159 +H 8.15871640 11.55670780 9.54070060 -1.38696775 -2.00135461 -3.23911256 +H 11.46456820 10.80505440 13.08028440 1.41402945 -0.26097325 -0.98643597 +H 10.09144800 10.25872440 13.82766960 -1.86230924 -3.27719064 1.19188672 +H 10.82412060 11.64122360 14.41583460 0.49766928 1.02053671 1.66585783 +H 8.29990300 9.56856420 10.99559480 -1.64068571 -3.59988859 -5.20561822 +O 10.39861920 10.19930880 7.99938240 3.62936635 -2.91519442 -2.39593938 +O 8.51126320 10.03618640 11.70864700 0.41632959 1.75060753 5.80810645 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=5.0 energy=-158.14128693 stress="-0.0008942904991863929 0.00098163570082223 0.00014771820218037227 0.00098163570082223 -0.002438365938737333 0.000143868664045856 0.00014771820218037227 0.000143868664045856 -0.0019724000331636845" free_energy=-158.14128693 pbc="T T T" +C 10.02757560 8.60862400 8.54506220 -1.29846960 -0.88540935 -6.69797986 +C 11.16653880 8.02898060 7.63770880 0.71236117 3.10493329 3.23659558 +C 8.65573220 8.04542640 8.01890720 3.52385077 -1.40788019 5.39067550 +C 12.54093440 8.62918320 8.09701060 -1.24216991 -7.76565733 0.45122695 +C 9.97483140 11.31168660 11.31781680 -2.49655123 3.45000615 1.59140984 +C 9.72857700 11.22569420 12.83859500 1.65983835 -1.50556075 -0.84915124 +C 10.47155280 12.71484020 10.88546940 1.76769675 -4.48343834 0.17658714 +C 9.22298780 9.87089560 13.31412960 0.63810471 0.06599633 -3.82442675 +H 10.19268480 8.39880360 9.50151940 0.66059261 -1.22047883 4.55528448 +H 11.12174020 7.00891520 7.69348560 0.24406698 -3.05529073 0.27772178 +H 11.00742760 8.29983460 6.65417500 -0.69217967 0.79304064 -2.39845695 +H 8.46621980 8.23396080 7.09127080 -0.76511116 1.40239471 -5.96765190 +H 8.64796700 6.99834160 8.18823100 -0.14055019 -1.54488459 0.09014139 +H 7.91941040 8.43898500 8.61444340 -2.22790721 1.16310542 1.62637116 +H 12.71965940 8.27943240 9.11914860 0.08486240 0.22251161 0.35413526 +H 12.58624160 9.58200340 8.03330820 0.18395231 6.71593462 -0.48044400 +H 13.31287440 8.14687780 7.51766160 0.69140018 -0.04958879 -0.49886272 +H 9.43724020 10.42435440 8.91908560 -0.14960790 -0.01182297 0.20176545 +H 10.61611480 10.59130960 11.02288720 2.51380284 -2.57335421 -1.04927709 +H 10.67682960 11.46978120 13.33057900 0.28275485 -0.00826482 0.14659285 +H 9.07447740 11.97910640 13.12125620 -1.64348788 1.80583121 0.58807508 +H 9.83704540 13.43600900 11.11813860 -3.17485907 3.42481660 1.17871754 +H 11.40113920 12.89247120 11.34650640 1.48814691 0.45141066 0.85206176 +H 10.65623300 12.68533520 9.85973500 0.22619796 0.07345799 -2.12613363 +H 9.92537400 9.08428720 13.00351480 0.05418807 -0.11815832 0.07733305 +H 8.27311940 9.64060400 12.83101160 -0.30976866 -0.09149424 -0.08721472 +H 9.10690900 9.83808040 14.31313340 -0.42185444 -0.13395336 3.76805651 +H 8.17121060 11.68554860 10.68288560 -2.65169418 3.12224343 0.39973159 +O 10.03148280 9.95785960 8.29809080 0.38596387 2.53042158 -0.11038562 +O 8.76808720 11.00672380 10.61085860 2.09643037 -3.47086743 -0.87249843 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=5.0 energy=-158.04793756 stress="-0.0013601455742824932 -0.00042714903657642986 0.00028511886521718496 -0.00042714903657642986 -0.0010116160346858058 6.181557558276413e-05 0.00028511886521718496 6.181557558276413e-05 -0.0021499355222647375" free_energy=-158.04793756 pbc="T T T" +C 9.90621340 8.72287020 8.42521660 3.67425139 0.82647458 0.36625403 +C 11.14662800 8.13468300 7.63648880 -0.03017177 2.64084131 2.96969766 +C 8.61862140 8.23135260 7.93308160 0.48011135 -2.16006822 5.02447398 +C 12.53561560 8.57621140 8.21137500 -3.50231286 2.32862139 -3.64237904 +C 9.02904580 11.04739840 11.65572800 -0.93715455 1.07543869 1.13443590 +C 10.43077700 11.62410680 11.42991360 -0.44049558 -3.41539556 4.50741348 +C 7.93578360 12.07245340 11.28759040 0.52426923 -2.63911193 -0.65316336 +C 11.54829140 10.59563300 11.74489040 -3.68659185 -0.48716047 -1.79520062 +H 10.15792660 8.51996280 9.50620020 -0.77643393 -0.26940626 -0.43570461 +H 11.05468700 7.11274400 7.64744580 -0.16813242 -2.91266290 0.05591712 +H 11.01741840 8.46456080 6.66410960 -0.04496685 0.77425471 -2.43186828 +H 8.45636080 8.41940000 6.97989440 -0.84174217 0.88230641 -4.75747654 +H 8.58572000 7.15155120 8.18203300 -0.11979208 0.02489221 -0.48405066 +H 7.87338420 8.64394440 8.57843660 -1.18912981 0.57571281 0.29813419 +H 12.68447380 8.25251620 9.13035260 0.70930721 -1.59507194 4.60998355 +H 12.61895240 9.66451000 8.16126560 -0.11718161 0.24065502 0.23284594 +H 13.25416820 8.22384780 7.57279240 2.22113661 -1.19540690 -1.66453713 +H 9.37020960 10.56086940 8.75525700 -2.87781602 1.70517903 1.96290203 +H 8.92688620 10.17975180 11.05177320 -0.20557274 -1.26903301 -0.94631969 +H 10.51072880 11.96700500 10.50275320 0.29040077 1.50344095 -4.32832786 +H 10.52227680 12.42147400 12.11081600 0.24544742 1.54065108 1.03137515 +H 8.02489840 12.92375040 11.85594580 0.24068496 2.26591137 1.54887915 +H 8.01437580 12.32073860 10.25521200 0.13836543 0.43681788 -1.26473301 +H 6.95383280 11.64399520 11.41586920 -0.67698006 -0.27165333 0.21519276 +H 11.45865340 9.74597400 11.06571380 0.04392678 -0.24403532 -0.25262367 +H 11.48224240 10.22350580 12.70776220 -0.33307735 -0.73686785 2.30435014 +H 12.45122300 11.00696900 11.61854900 3.75942251 1.69548997 -0.59970465 +H 8.01496300 10.31447400 13.17235440 -8.71024850 -3.21223633 0.93125336 +O 10.04670860 10.17201520 8.28620360 2.56152556 -1.86219905 -2.11894459 +O 8.80304540 10.61412180 13.05107020 9.76895094 3.75362166 -1.81807474 +30 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_2-butanol perturbation=5.0 energy=-157.08178934 stress="-0.001379367368933711 0.00022225811148223693 -0.00029460048528502414 0.00022225811148223693 -0.002297048485305173 0.0004302735048373014 -0.00029460048528502414 0.0004302735048373014 -0.0016688830714961336" free_energy=-157.08178934 pbc="T T T" +C 10.39513160 8.76407700 8.63586640 -1.57235154 0.41786622 -7.61667773 +C 11.40433280 8.07921000 7.65633060 1.31535077 -0.32468641 4.73421824 +C 8.94077880 8.42597140 8.14382820 3.02197196 -2.41594296 5.72046015 +C 12.87995360 8.40607460 8.13202380 -2.23668279 -7.09716680 -0.10632958 +C 9.31372500 10.59208880 11.83181300 1.15190370 2.29339713 1.57583030 +C 8.19701160 11.66915120 11.75027960 0.76906903 -3.50296121 -4.06165479 +C 9.64339600 10.28486500 13.31837360 3.40868096 1.42095675 -2.86351196 +C 7.90637100 12.05941360 10.26015100 -2.39167915 -2.06715116 2.87802713 +H 10.56570960 8.51075040 9.56121660 0.85663287 -1.87833253 5.42955418 +H 11.21857660 7.01679580 7.75854360 0.08480848 -0.68760344 -0.23843676 +H 11.26306820 8.37299360 6.69028220 -0.61874681 1.02544392 -2.86565066 +H 8.76427120 8.69375340 7.23145640 -0.84513532 1.70854511 -5.68028640 +H 8.79196800 7.36862020 8.30112620 -0.23013500 -0.86058637 -0.25198009 +H 8.28851800 8.87984320 8.81343460 -1.63206455 1.20855066 1.26097960 +H 13.04273280 8.01130160 9.15048660 -0.12732161 0.18077225 0.02133615 +H 13.04755680 9.35054180 8.09724820 1.24862915 6.39407461 -0.28166880 +H 13.56316380 7.82855680 7.50572760 0.36474288 0.13870057 -0.24974461 +H 10.47108680 10.58873800 9.26340760 -0.30118361 1.25816057 2.21841050 +H 9.02766180 9.69607020 11.34857640 -0.49210604 -1.22236201 -0.93676591 +H 7.34937300 11.20753460 12.18438180 -1.35927905 -0.51926444 0.55151356 +H 8.43866660 12.47687460 12.28470500 1.19401695 3.38717963 2.30904439 +H 10.00673480 11.20144500 13.78338620 -0.07290740 0.32970871 0.23916536 +H 8.85613180 9.91630300 13.82180920 -3.01443553 -1.47904892 1.90021765 +H 10.49552500 9.58853740 13.34828700 -0.12190530 -0.26164681 0.16313318 +H 7.63684280 11.18093640 9.69424160 0.07264646 -0.62698794 -0.43089596 +H 8.67824800 12.53965880 9.82892700 2.86156402 1.75536753 -1.56939113 +H 7.02371260 12.66091560 10.25708140 -0.78342376 0.89331741 -0.15095062 +H 11.19892220 10.77123760 11.42641360 14.16582305 -7.90584438 5.94164279 +O 10.59036680 10.12086920 8.46473020 0.70756119 0.96379614 -2.09318488 +O 10.53897420 11.13085500 11.16017580 -15.42404400 7.47374816 -5.54640332 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=5.0 energy=-92.46688353 stress="-0.0009417767120122991 0.0008813857796120451 0.0005814154993316952 0.0008813857796120451 -0.000763562633556062 -0.0003768265009999577 0.0005814154993316952 -0.0003768265009999577 -0.002182454664863376" free_energy=-92.46688353 pbc="T T T" +C 9.35615960 9.79491960 10.81925700 -0.93480370 0.72397480 -2.72122018 +C 10.48892220 8.93858760 10.20259140 0.39074455 0.92122282 6.83127224 +C 7.92236620 9.29446080 10.47642520 4.63494145 -1.97533741 -1.67531577 +C 11.89350160 9.37511120 10.73050740 -4.53261963 2.26642535 -1.47284535 +H 9.44626360 9.86149400 11.85945520 0.41890800 0.05205621 2.05974205 +H 10.31559900 7.93306840 10.56253860 -0.19090247 -0.72651133 0.01920217 +H 10.45111860 8.95748500 9.23298400 -0.26686867 0.16285036 -5.88536010 +H 7.86731440 9.18096000 9.40396960 -0.24328723 0.18328934 -0.72141985 +H 7.83710120 8.30693320 10.85515280 -0.33140658 -1.28134917 0.70136011 +H 7.19844060 9.87095320 10.82835720 -3.32274437 2.78815295 1.65895093 +H 11.97065100 9.29999440 11.73492000 0.04324447 -0.37439890 3.64840289 +H 12.05781640 10.39930640 10.47715540 0.23836143 1.03155788 -0.35171207 +H 12.59455660 8.82690400 10.31975100 3.79120407 -2.92257472 -2.30038224 +H 8.92586400 11.68963760 10.61030620 -8.31775509 7.36776543 4.97803776 +H 10.48798420 11.38368900 8.56594040 -2.09532411 -0.16123203 3.35297893 +H 10.45950180 11.43558860 7.13115960 -2.75319806 0.02250212 -3.79453543 +O 9.48840300 11.17746020 10.27937000 8.64742511 -8.24260801 -4.82918910 +O 11.02696000 11.43680200 7.82862780 4.82408083 0.16421430 0.50203301 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=5.0 energy=-93.12211672 stress="-0.0001296466864535089 4.063842846957114e-05 0.000333249832177304 4.063842846957114e-05 -0.0011703741682759674 0.00032448543640613834 0.000333249832177304 0.00032448543640613834 -0.0017935775948129478" free_energy=-93.12211672 pbc="T T T" +C 9.28135300 9.75603580 10.73354460 1.12962464 -1.81373040 1.65983975 +C 10.45892660 8.87357880 10.25683200 0.90120798 1.30109311 4.84189589 +C 7.93410480 9.09737260 10.49026740 0.71546943 5.25985175 -1.10894862 +C 11.90617940 9.32359660 10.66116140 -6.23042851 3.41402959 0.67499857 +H 9.41231380 9.94321840 11.82250240 -0.06386230 -0.34857359 0.14373547 +H 10.29568100 7.92021360 10.67835280 -0.28988250 -1.61208403 0.60483476 +H 10.41441280 8.77942200 9.28044640 -0.35311991 -0.43903907 -5.27875840 +H 7.83451760 8.99323840 9.45652580 -0.28133687 -0.61553112 -2.11025839 +H 7.81176340 8.25066060 10.97420980 -0.61379875 -4.32737799 2.48871878 +H 7.15717100 9.82935120 10.76156040 -0.19726916 -0.14191972 0.28481768 +H 11.92745780 9.46054280 11.69279300 0.23505567 -0.07091085 2.29438148 +H 12.03421340 10.30382580 10.28140620 0.51454131 1.22206456 -0.81348059 +H 12.59102600 8.72599060 10.35571060 4.60879485 -4.13590279 -2.13724538 +H 8.75760280 11.61860260 10.31918200 0.37100974 -0.51763057 -0.01296087 +H 10.47168220 11.31439380 8.50509460 -2.77427968 -0.59804676 3.57407640 +H 10.63323440 11.04017460 7.07177440 -0.67016861 -0.68786521 -1.46372420 +O 9.45936020 10.95779860 10.10816780 -0.48660745 2.83242989 -1.48702938 +O 11.04798920 11.43473380 7.81625900 3.48505014 1.27914321 -2.15489295 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=5.0 energy=-93.27237199 stress="-0.0005259969587992131 0.0005180871879066182 0.0005890966250204817 0.0005180871879066182 -0.0008710295056628504 -0.00011867677229309376 0.0005890966250204817 -0.00011867677229309376 -0.0017385642967434817" free_energy=-93.27237199 pbc="T T T" +C 9.37410440 9.73086260 10.72693220 -3.26503811 2.45688033 0.59365575 +C 10.46242880 8.88569400 10.28287340 2.52262087 4.66283266 -0.45793825 +C 7.93451440 9.20003120 10.42957280 2.00170069 -0.30560944 3.32471601 +C 11.86354700 9.41046620 10.68136620 -2.56606883 -0.07215002 -0.09729784 +H 9.41426720 9.92201360 11.79057080 0.22553543 -0.14222598 0.92644141 +H 10.31046760 7.98755280 10.63111040 -0.77534453 -5.23284368 1.98815083 +H 10.41270020 8.86485220 9.25412440 -0.02333964 -0.34460551 -2.84808045 +H 7.81515820 9.09548120 9.43534960 -0.53213777 -0.48350870 -3.75118113 +H 7.82537420 8.23215140 10.93133260 -0.09307298 -0.28332239 -0.05091087 +H 7.16323340 9.82746640 10.82783680 -0.51732101 0.77127584 0.36837098 +H 11.94473860 9.42731320 11.72549080 0.23535486 -0.06244815 1.99080887 +H 11.99969480 10.39831480 10.35135680 0.19684116 1.58360182 -0.69910186 +H 12.61084880 8.82112740 10.29060880 1.90848286 -1.56648696 -1.02946833 +H 8.82935980 11.64909760 10.43725900 -4.30578235 3.30822624 2.22937272 +H 10.47812740 11.38699600 7.04015540 -0.62101258 0.40599614 -1.21980335 +H 10.43919420 11.17748000 8.48665180 -2.99025577 0.44081259 4.15087277 +O 9.45631240 11.10007940 10.14052400 4.96697003 -4.31650480 -2.44312384 +O 10.99022220 11.09688220 7.77918240 3.63186768 -0.81991999 -2.97548343 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=5.0 energy=-92.72955033 stress="-0.00048228581666244226 0.00037217861767465884 0.00041843914166295144 0.00037217861767465884 -0.0020774274988097493 0.0005505741305596762 0.00041843914166295144 0.0005505741305596762 -0.0012859301547985741" free_energy=-92.72955033 pbc="T T T" +C 9.33066120 9.78354240 10.78302260 1.46977968 -0.29659888 -0.78418816 +C 10.49565480 8.90548220 10.21512540 0.52086469 2.38911731 7.18058951 +C 7.97824340 9.21501120 10.43506160 2.81721615 4.54929862 -2.28593513 +C 11.89553500 9.44756720 10.70422020 -3.32911417 -3.08427328 2.05974620 +H 9.42456800 9.88494800 11.86733340 0.16252538 -0.17408037 0.44170126 +H 10.32374620 7.96126260 10.66686700 -0.01425533 -1.48492939 0.30774527 +H 10.44467960 8.85366780 9.25024100 -0.34339718 -0.30391318 -6.05783142 +H 7.90312320 9.16225660 9.38996320 -0.14974595 -0.36347896 -1.90174538 +H 7.82337160 8.35877400 10.84231640 -0.94870369 -5.82621399 2.74711920 +H 7.25854680 9.87756120 10.73063140 -2.35944300 1.89718011 1.06519342 +H 11.96670380 9.44591260 11.80639580 -0.25269612 0.18719269 -0.09176010 +H 12.08658680 10.35082220 10.33698780 0.84680720 4.02579749 -1.58475586 +H 12.59938620 8.76669400 10.39399120 2.11351112 -1.67112385 -0.98869878 +H 8.87656820 11.62229660 10.40192600 -4.38215224 3.36407602 1.06094877 +H 10.35684560 11.15414720 8.42832420 -1.26915386 0.21085099 2.67062290 +H 10.91049660 11.94829640 7.32059040 1.19853888 6.51575746 -2.09822203 +O 9.57920160 11.10472740 10.22997960 3.86002800 -3.23505360 -1.20746915 +O 10.75748400 11.13323140 7.59273760 0.05939044 -6.69960519 -0.53306052 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=5.0 energy=-92.66164092 stress="-0.0015386497393583738 0.0006786589480110331 0.00040539588555204566 0.0006786589480110331 -0.000734447597551662 -0.00010895814964072656 0.00040539588555204566 -0.00010895814964072656 -0.001226225320288983" free_energy=-92.66164092 pbc="T T T" +C 9.35880300 9.80483580 10.79373060 -0.52204438 -1.64446107 0.95758709 +C 10.48182680 8.85593000 10.31532920 0.87818176 2.33454235 3.03551297 +C 7.96268080 9.14615440 10.48926640 2.05824468 4.59679278 -2.17148056 +C 11.91410460 9.30153480 10.71288920 -4.28404981 2.81481930 -0.15572973 +H 9.42568280 9.85371920 11.90078880 0.13135340 0.27902568 0.00705077 +H 10.30418040 7.88764740 10.69356140 -0.47217557 -1.41442568 0.75153237 +H 10.40497280 8.79998760 9.31761680 -0.20405814 -0.27448643 -4.17632439 +H 7.88833260 9.11025200 9.40828480 -0.15219662 -0.41277508 -0.59641584 +H 7.80543380 8.25867420 10.91534200 -0.43650977 -3.74672257 1.84494270 +H 7.21939940 9.85346720 10.78798000 -0.98478611 0.54426322 0.51723560 +H 11.96764480 9.36655280 11.74885600 0.27622992 -0.07374335 2.32475191 +H 12.06495200 10.32442500 10.37149820 0.21585184 0.30074536 -0.33278355 +H 12.61847900 8.70724220 10.35636360 3.34923533 -2.87920063 -1.75172812 +H 8.83157780 11.59633560 10.41987340 -9.33022732 6.55930902 2.52960275 +H 10.27781000 11.09684080 8.40670780 -1.47213830 0.31134525 2.93187961 +H 11.58779260 11.13505600 7.74876000 7.44741535 0.96198853 1.33681208 +O 9.49418740 11.12169340 10.24600060 9.47900862 -7.01899104 -2.80943902 +O 10.73894980 11.02937560 7.61295960 -5.97733489 -1.23802563 -4.24300665 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=5.0 energy=-93.53827819 stress="-0.00020269899447031053 9.858645916399083e-05 0.0002044467044066856 9.858645916399083e-05 -0.000700478614798172 0.0003144118653712913 0.0002044467044066856 0.0003144118653712913 -0.001847499864604191" free_energy=-93.53827819 pbc="T T T" +C 9.32392320 9.78410080 10.78161520 -0.98173396 -2.13948674 -3.70764809 +C 10.44138740 8.88279660 10.17675180 0.55552291 0.69251144 5.69854124 +C 7.91550860 9.22059380 10.48589080 2.27211164 1.51705998 0.66291252 +C 11.84809840 9.42479840 10.60138420 -1.17795258 -1.97579232 -1.60203533 +H 9.44344940 9.91969500 11.78137580 0.56110386 0.19098854 3.52300918 +H 10.29330180 7.88686740 10.62916020 0.14178150 -0.08541881 -0.19838680 +H 10.34852240 8.82422580 9.18519180 -0.48429822 -0.18183905 -4.21984931 +H 7.80234460 9.04620080 9.47488640 -0.23843636 -0.22337291 -2.57701007 +H 7.82640000 8.32067520 10.95521860 -0.47722719 -2.85853115 1.60799030 +H 7.15689920 9.86010960 10.82631900 -1.30243442 1.20097201 0.62582423 +H 11.99242860 9.34146440 11.63443380 0.11868903 -0.04177586 1.95455426 +H 11.98500900 10.42240980 10.30332260 0.22873912 1.62177792 -0.51427739 +H 12.60671800 8.79445840 10.14066360 0.39433041 -0.07677571 -0.25717262 +H 8.76778320 11.61200920 10.31240460 -0.47229944 0.28440679 0.22666494 +H 11.70064700 11.04211600 7.74714600 2.74792124 -0.27725435 0.45203623 +H 10.38626640 11.15545660 8.36422420 -2.71191747 0.08166001 5.02185221 +O 9.47579480 10.98968180 10.12644200 0.86842230 2.06025875 -1.19532230 +O 10.79966120 11.13958980 7.57436540 -0.04232237 0.21061143 -5.50168320 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=5.0 energy=-92.98773249 stress="-0.0006189172511485445 0.0008285515608991716 0.00046418726895955473 0.0008285515608991716 -0.0011471307071515596 -0.0001254121096210169 0.00046418726895955473 -0.0001254121096210169 -0.0017403474272441465" free_energy=-92.98773249 pbc="T T T" +C 9.39115520 9.68987760 10.81592460 -3.45445593 1.58567881 1.14221878 +C 10.45438640 8.83933560 10.31647280 2.10037962 1.02702593 3.61853027 +C 7.94512840 9.20736500 10.44777120 1.29508125 0.00666721 4.05953018 +C 11.85332200 9.33986100 10.73896140 -0.70529610 -0.97416089 -3.32376621 +H 9.40505100 9.82085560 11.91891660 0.27365668 -0.43937401 0.03136074 +H 10.30288260 7.88510100 10.72617140 -0.25194988 -1.79712804 0.67006887 +H 10.37133280 8.76340420 9.32967820 -0.20347581 -0.36268501 -4.63387597 +H 7.85762860 9.11916100 9.45399540 -0.39717732 -0.37958660 -4.07175943 +H 7.77516420 8.23641280 10.92472340 -0.11469031 -0.25657190 -0.00933938 +H 7.16641440 9.87435280 10.82959900 0.02260423 0.27784222 0.10606424 +H 11.95509660 9.41825300 11.74221640 0.19256172 0.19326755 3.56365997 +H 12.05156040 10.30005060 10.31132280 0.18087619 0.91445507 -0.42472341 +H 12.61550480 8.65444920 10.37318200 0.30665546 -0.24378618 -0.12754107 +H 8.83760760 11.56593800 10.44212900 -3.19488820 2.03691141 0.87509441 +H 10.34014960 11.28484020 8.48887680 -1.68110511 -0.42437320 3.74274317 +H 11.24577120 10.72275560 7.52844020 7.04422321 -8.62027835 -1.83340836 +O 9.54161960 11.01219020 10.29278040 3.94285171 -1.57540022 -1.51148980 +O 10.72460600 11.36029120 7.66811620 -5.35585140 9.03149619 -1.87336700 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=5.0 energy=-93.32263022 stress="-0.00046850998838392243 0.0006111595296597653 3.59584076137831e-05 0.0006111595296597653 -0.001189757817741838 0.0002902626926161174 3.59584076137831e-05 0.0002902626926161174 -0.0016697412165858514" free_energy=-93.32263022 pbc="T T T" +C 9.34633440 9.72816020 10.91587880 -1.52348412 -1.24422693 -5.59498081 +C 10.44840160 8.85795240 10.32632040 0.63870844 1.80081598 0.60857525 +C 7.92485380 9.18966100 10.50355700 4.59144129 -2.17859813 1.12405824 +C 11.84013560 9.31877620 10.71696300 -0.25017635 -0.32521899 -2.07566357 +H 9.43046140 9.81283700 11.90852940 0.38070820 0.36292767 4.28980326 +H 10.31252380 7.89669120 10.66433300 -0.42808161 -2.70162917 1.05209164 +H 10.39676960 8.78898340 9.26612700 -0.42265452 0.24970009 -1.31102729 +H 7.84981180 9.07053580 9.48154260 0.02390409 -0.07160785 -2.57586567 +H 7.81645360 8.21003600 10.93034140 -0.28781303 -0.86235933 0.47374507 +H 7.20085120 9.76944020 10.83844720 -3.60472334 2.96503751 1.73607138 +H 11.94014860 9.36414500 11.73586480 0.29139576 0.09133470 2.99962241 +H 12.05692220 10.29549620 10.33435540 0.12059683 0.88718936 -0.42816097 +H 12.62085020 8.66084880 10.34580300 0.20962860 -0.38007878 -0.24303341 +H 8.86824620 11.56566320 10.53193620 -2.95840521 2.68752371 1.25156337 +H 10.27762000 11.26297580 8.50423380 -0.58069932 -0.19063996 1.37427946 +H 10.31613220 11.75146840 7.13429300 -3.46384747 3.84006832 -4.54649627 +O 9.51054280 10.98124280 10.27497280 3.19746674 -1.20703112 -1.36040067 +O 10.77586840 11.25822940 7.69213640 4.06603502 -3.72320707 3.22581858 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=5.0 energy=-92.78459213 stress="-0.0008174662474765279 0.0003422944342591671 0.0004454232390706472 0.0003422944342591671 -0.0011125967866825587 -0.00015808993010616275 0.0004454232390706472 -0.00015808993010616275 -0.00219687466681576" free_energy=-92.78459213 pbc="T T T" +C 9.35130940 9.76879880 10.91545080 -2.39572332 0.27772046 -7.62889203 +C 10.40995180 8.90918680 10.40907680 2.31474962 0.17644034 0.06179387 +C 7.95902600 9.18766160 10.51326600 1.42847177 5.26374333 -0.09459414 +C 11.82031280 9.31491980 10.77075420 -0.56681134 1.10738050 -0.40334276 +H 9.41159580 9.86546720 11.86263040 0.41743270 0.97053105 7.06648730 +H 10.30063960 7.92577320 10.74197960 -0.63226057 -1.97635894 1.02564231 +H 10.41182580 8.78390820 9.36695180 -0.53416710 0.17060473 -2.01931224 +H 7.88080000 9.10766100 9.47601640 0.05507995 -0.25343219 -2.05692366 +H 7.79647560 8.32232220 10.94358800 -0.89368440 -4.68827399 2.35443717 +H 7.18267840 9.89711160 10.81634760 -0.27041355 0.06578417 0.21965931 +H 11.93747260 9.40988580 11.80715480 0.10243645 0.20506120 2.08197524 +H 12.09321240 10.27170800 10.35595380 0.00923829 0.71583248 -0.37432320 +H 12.58720900 8.66009400 10.47292280 0.92794034 -1.40534951 -0.75870252 +H 8.84587340 11.60749000 10.44823260 -6.11846422 4.60205092 1.80383718 +H 10.69588060 10.91839780 7.29983040 -1.11922509 -2.06927668 -2.57459402 +H 10.51271160 11.34114140 8.66610560 -3.03329358 -0.71748701 4.57128087 +O 9.51641280 11.09333640 10.25990500 6.09944000 -5.25660495 -1.20493661 +O 11.01982480 11.48091180 7.94251260 4.20925406 2.81163409 -2.06949208 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_h2o perturbation=5.0 energy=-93.18653818 stress="-0.0005608069224923246 0.0004013480546726001 -0.00017918468305738494 0.0004013480546726001 -0.0008302734497122929 0.000363389174727371 -0.00017918468305738494 0.000363389174727371 -0.0017232876164560247" free_energy=-93.18653818 pbc="T T T" +C 9.31551600 9.78874520 10.79478020 -0.22754993 -0.10134888 -2.08955073 +C 10.50099300 8.93019680 10.29313160 -0.89881559 2.56353549 -1.20509845 +C 7.93843800 9.17412600 10.47638700 1.66805865 2.12524621 1.20309840 +C 11.85817040 9.50908700 10.66971200 -1.54021620 -4.95822000 0.88182307 +H 9.41036380 9.91107240 11.83141560 0.19552689 0.26171810 2.05937772 +H 10.31123500 7.95864220 10.62857840 0.04365478 -1.89190275 0.93957057 +H 10.39903760 8.86359920 9.19491320 0.07318613 0.10336806 -0.04840231 +H 7.82845960 9.09199760 9.46042560 -0.24114299 -0.39273303 -2.90757134 +H 7.82074640 8.25118320 10.92813640 -0.25638868 -2.18969814 1.09670744 +H 7.16807340 9.83151080 10.81414240 -0.87549372 0.64271444 0.52827943 +H 11.94533400 9.43393760 11.71953900 0.23744369 0.32303005 1.68107463 +H 12.01364320 10.42374720 10.33932480 0.73396937 4.49247002 -1.66889072 +H 12.58653900 8.81592260 10.30165240 0.96331754 -0.33502846 -0.55322505 +H 8.78029480 11.67076100 10.46268280 -3.60629507 2.82150442 1.63818629 +H 10.44034000 11.20085400 8.46724180 -1.69449517 0.17049075 2.51232985 +H 10.47338860 11.38214900 7.03643300 -5.82525241 2.73578258 -8.07850612 +O 9.43406300 11.12369440 10.18370060 3.78444271 -3.51928933 -1.60028192 +O 10.94925520 11.15931960 7.69568560 7.46605002 -2.85163953 5.61107924 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=5.0 energy=-133.95982956 stress="-0.0015385781242826635 3.645530663831292e-05 0.00014930048715887492 3.645530663831292e-05 -0.001737774621008875 2.9257074027577774e-05 0.00014930048715887492 2.9257074027577774e-05 -0.0014586127582070882" free_energy=-133.95982956 pbc="T T T" +C 9.46465200 9.63542700 12.22663000 6.10017489 4.94378804 -1.16941852 +C 10.88106040 9.07333660 11.84645600 -0.59027767 3.45402070 3.93082313 +C 8.45104840 8.76489300 12.10827940 -4.86105760 -6.01312914 -0.92376068 +C 12.06028120 10.04013520 12.13689240 -0.51976026 -2.98477808 -5.28001100 +C 9.20370100 9.90016580 8.13977840 -1.24078374 0.17715556 -0.72796346 +C 8.37842760 9.84288060 6.84513260 4.86596225 -0.00600166 0.86936151 +H 9.57004260 10.05531040 13.19576180 0.04031828 0.36578594 1.59171596 +H 10.99053000 8.22519840 12.43427360 0.33487555 -2.06462499 1.31832446 +H 10.85335740 8.79200820 10.90063280 -0.00976783 -1.27250314 -4.76845644 +H 8.33398780 8.30114240 11.09940400 0.29470446 0.22685290 0.14768024 +H 8.51663020 7.87156200 12.79421000 0.27259925 0.57132600 -0.28878720 +H 7.47277360 9.14069900 12.31665060 -1.03289769 0.73983844 0.33050702 +H 12.08397500 10.33845580 13.06124420 0.06573214 1.74131911 5.56387608 +H 11.99354600 10.87337380 11.48100600 -0.07909063 1.07571850 -0.69623093 +H 13.00563900 9.53053120 11.89632920 0.01956214 -0.02647851 0.05668804 +H 8.64803300 11.33915680 11.68472240 -5.58061151 4.16355269 2.90616211 +H 9.37281040 8.93819660 8.54842960 0.23100101 -1.21659684 0.51777801 +H 8.72047340 10.50261380 8.89620820 -0.28249400 0.37193204 0.47344804 +H 8.30916620 10.78122420 6.44573260 -0.28015872 2.78579512 -1.13972659 +H 8.88512680 9.23034300 6.12689800 0.38648663 -0.66380500 -0.65068182 +H 7.47925380 9.48398540 7.01540500 -4.60214773 -1.92453254 1.00578044 +N 10.52676420 10.51233600 7.96750740 -1.53467497 0.05212450 -0.48130654 +O 9.29055180 10.85366900 11.35781020 5.50448944 -4.91907717 -2.76482991 +O 10.59620560 11.57116380 7.39762140 -0.48268733 2.90399093 -1.62611179 +O 11.48609180 9.95225780 8.39994160 2.98050366 -2.48167340 1.80513987 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=5.0 energy=-134.48665907 stress="-0.0015285268042278502 -8.356040667548355e-05 -0.0006132989442258625 -8.356040667548355e-05 -0.001302815858689629 0.00023865761429540393 -0.0006132989442258625 0.00023865761429540393 -0.0019418124004621602" free_energy=-134.48665907 pbc="T T T" +C 9.66905400 9.72738120 12.77793300 -0.09270793 -2.91008618 -1.05330160 +C 10.99214780 9.03794600 12.36804080 -0.03222929 3.91595032 0.10704912 +C 8.52783280 8.67908000 12.83916940 0.84606975 4.26738677 3.37117401 +C 12.15077560 10.10670440 12.24828840 -0.92781024 -4.55536889 3.60660094 +C 10.12010900 10.37977140 8.42985080 -2.93436568 1.22726754 -1.43899065 +C 9.14052040 9.29475500 8.60146940 1.75515739 -1.87750967 -0.06350241 +H 9.80748140 10.20442020 13.70433760 0.17934310 0.71484432 1.88878541 +H 11.20368880 8.27555880 13.04073100 0.67270418 -1.52937880 1.51969023 +H 10.85876100 8.62647580 11.42280220 -0.43548291 -1.08400151 -2.05161501 +H 8.39191660 8.21323860 11.98848180 -0.57673273 -2.41424477 -4.69827748 +H 8.74085140 8.01008560 13.59234940 0.48779879 -1.94210509 1.92865583 +H 7.61053720 9.17968440 13.13145980 -0.56310240 0.24815795 0.05961192 +H 12.31255160 10.50381960 13.22526900 0.14534666 0.75125313 0.99961616 +H 11.97520720 10.81793800 11.59672200 -1.12651267 3.67086672 -3.43270673 +H 13.03360620 9.58914140 12.01846420 1.63483917 -0.79014805 -0.63715307 +H 8.61505940 11.15376780 12.01193320 -1.77147744 1.07798637 0.59287228 +H 11.05682300 10.14839820 8.70389300 3.69465038 -0.89657209 1.08926747 +H 9.81342680 11.26357360 8.96141100 -0.10579760 0.69898262 0.46840434 +H 8.19679920 9.51381200 8.26780240 -2.55124591 0.89073118 -1.07051559 +H 9.43125880 8.35491380 8.09110920 0.10860160 0.25382635 0.05164598 +H 9.03532080 9.05961340 9.63710060 0.08635235 -0.15581176 1.17846958 +N 10.24689120 10.88252200 6.96830380 -2.77057710 -3.69960329 3.96563626 +O 9.37717540 10.65620860 11.80511200 1.56360480 0.59503038 -2.21091481 +O 9.46654580 10.42871800 6.18889200 -2.69708882 -1.45289865 -2.84032951 +O 11.08511740 11.64766000 6.75199460 5.41066255 4.99544508 -1.33017267 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=5.0 energy=-133.7796942 stress="-0.0026916157769464317 0.0006460440669039128 0.0002835885720097009 0.0006460440669039128 -0.0015134068170269985 -2.9112826510169487e-05 0.0002835885720097009 -2.9112826510169487e-05 -0.0014029750345986324" free_energy=-133.7796942 pbc="T T T" +C 9.58071960 9.64565440 12.14000760 2.36857292 2.03687842 -0.68972215 +C 10.97334820 9.09329540 11.77089180 -0.57527176 2.88056661 -0.43196961 +C 8.48056640 8.70466100 11.95160760 -1.52140745 4.79177471 -3.23210251 +C 12.17518680 10.03819200 12.01742700 -2.71287220 -0.01139741 -2.38606995 +C 10.07875560 11.30411580 7.90685560 -3.08735702 -2.11749631 -2.03956979 +C 8.72827180 11.82667820 8.10464600 -1.08725455 0.01531413 0.07731857 +H 9.68083580 9.96959160 13.15417520 -0.17015985 0.21994628 1.36821035 +H 11.11135020 8.25022200 12.32417440 0.37003465 -2.82340631 1.87075948 +H 10.93529140 8.77164940 10.75781920 0.11898897 -0.25304584 -1.35732425 +H 8.43431020 8.45487440 10.91461620 -0.17324664 -0.46042478 -1.12545836 +H 8.57844220 7.90969120 12.48571040 0.67562234 -5.28927183 3.57758629 +H 7.54130840 9.19742380 12.20197680 -0.45415912 0.02339462 0.14736292 +H 12.25589180 10.34955960 12.99534700 0.13894063 0.78645754 2.52988757 +H 12.06863880 10.89985640 11.35684000 -0.06054588 0.42083773 0.03668447 +H 13.04247720 9.56748180 11.71046240 2.15607570 -1.23774201 -0.53123905 +H 8.73699380 11.28770540 11.63692840 -12.44778108 6.50107486 4.61811733 +H 10.77552320 11.71996660 8.47901160 3.16276423 1.79859503 2.56327313 +H 10.34183260 11.35722560 6.88088360 0.65508323 0.23524406 -1.33007479 +H 7.93660620 11.36689140 7.53788160 -0.18390731 -0.63705187 -0.64350952 +H 8.40167220 11.77100880 9.10896780 -0.19195641 -0.26393622 1.53279275 +H 8.67113920 12.84880280 7.86459240 0.17752034 1.80845831 -0.52802160 +N 10.13740260 9.82803820 8.16564440 -0.47753564 2.43793013 0.01523443 +O 9.42134040 10.93046660 11.38368800 12.31304015 -7.56918229 -4.44092449 +O 9.15150720 9.18568940 8.32371260 -4.35540264 -1.69567407 0.36558081 +O 11.21764660 9.35411040 8.22274680 5.36221438 -1.59784351 0.03317798 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=5.0 energy=-134.50456273 stress="-0.0010107568098150093 0.00039846922100337764 -0.0001079532541884411 0.00039846922100337764 -0.0012284773441627293 -0.00028798942888681554 -0.0001079532541884411 -0.00028798942888681554 -0.001940114866017648" free_energy=-134.50456273 pbc="T T T" +C 9.48304500 9.47292820 12.37060160 -0.16124037 -2.07135270 1.44055923 +C 10.81914160 8.76749420 12.05829500 -0.51375817 4.01642443 -1.91233511 +C 8.26850960 8.49812180 12.47342040 5.89671340 -1.79671765 0.57137598 +C 12.03353860 9.73802860 12.04177300 -2.18674054 0.50001528 0.16963234 +C 10.35983300 10.11878020 8.25942080 0.71038725 -2.60878814 -5.88137956 +C 10.11969200 8.68370500 7.74649840 4.13685692 2.53181127 0.59250031 +H 9.59016760 9.94664620 13.34077520 0.15970346 0.38859660 0.84505412 +H 10.97225560 8.02480480 12.70557460 0.61713079 -3.16903405 2.92815548 +H 10.71422900 8.33197520 11.09503980 -0.11673926 -0.64859652 -1.34061125 +H 8.22382140 7.96535760 11.58277820 -0.40022367 -1.02136218 -2.12414646 +H 8.50440600 7.73293940 13.22878620 -0.19660113 0.09427439 0.27642939 +H 7.42700620 8.95070620 12.68087460 -4.60095206 2.55595358 1.16546557 +H 12.11990180 10.21209900 13.01532680 0.20604502 0.16024296 0.47970073 +H 11.85817700 10.55426860 11.32691440 0.06240709 -0.07986950 -0.11100719 +H 12.92980600 9.23988900 11.80939800 1.42737460 -0.78813280 -0.37599082 +H 8.47809520 10.93215580 11.60540540 -0.73086084 0.47280213 0.23093636 +H 11.36826820 10.33727220 8.41841160 1.92865698 0.34132226 0.25918995 +H 9.85279200 10.32804320 9.06220120 -3.08294256 1.34197945 4.67128143 +H 9.16842540 8.50620860 7.53879240 -4.45018462 -0.79065899 -0.96815234 +H 10.74531600 8.48575320 6.88984720 0.20492529 -0.05493998 -0.64690719 +H 10.46481440 8.04782000 8.49979640 0.47049928 -1.42559249 1.52656787 +N 9.92234380 11.13912400 7.17799700 1.83083382 -1.74898482 4.87583968 +O 9.25628360 10.41451160 11.41339880 0.51516797 1.37353291 -2.27552396 +O 9.53521580 10.78828220 6.13617240 -1.98914616 -1.92231440 -5.36866128 +O 10.04657940 12.25815500 7.56971800 0.26268751 4.34938898 0.97202673 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=5.0 energy=-132.99541184 stress="-0.0014333044498261102 0.00019327822911644876 -0.0004126092038903381 0.00019327822911644876 -0.0027075075454752262 -0.00017497834905368754 -0.0004126092038903381 -0.00017497834905368754 -0.002033371438395664" free_energy=-132.99541184 pbc="T T T" +C 9.70971280 9.82542340 12.17398720 -0.59515910 -2.90809159 -6.81986514 +C 11.02551740 9.07218320 11.76808680 -0.34432672 4.25758792 3.83790743 +C 8.43063860 8.94690840 11.97520200 7.10330862 -3.93679452 -0.25048695 +C 12.25976100 9.98482180 12.00496380 -1.70913848 -1.17986520 -0.89184765 +C 10.48003140 10.74036480 7.75398940 -0.29695998 -2.74540080 -1.98802474 +C 11.26281600 9.59472380 7.05982060 3.21022689 4.78470005 9.32298936 +H 9.75885820 10.15947620 13.08953220 0.39939665 2.04164488 5.31563532 +H 11.08922660 8.27043540 12.39838200 0.31015576 -2.60682691 1.87282070 +H 10.97688960 8.73594580 10.83444600 -0.37018594 -1.28099502 -4.30673964 +H 8.42632720 8.54957720 10.97027480 -0.14454634 0.06636365 -0.70060487 +H 8.58555900 8.02496160 12.61129580 -0.44983991 0.67235573 -0.19471642 +H 7.61355140 9.39329720 12.20137340 -5.68116852 3.12994088 1.61680067 +H 12.34503100 10.30744920 13.00409300 0.05109861 0.44625145 1.54504563 +H 12.18472840 10.82160400 11.36695520 -0.12816848 1.42119140 -0.80446935 +H 13.13529200 9.47733820 11.72305220 1.56855687 -0.92496248 -0.30755630 +H 8.79021620 11.13157580 11.07122540 -5.04000698 1.40188953 -0.86398113 +H 10.29537580 11.52229060 7.07701440 -0.60036288 1.26995520 -1.00936912 +H 10.93419700 11.14589740 8.58686300 1.25071421 0.74582202 2.12126554 +H 11.52210960 8.89292380 7.83531240 -0.02135127 -0.81943998 0.36139764 +H 10.82334620 9.19406340 6.37017020 -5.04594142 -4.41159789 -7.87582487 +H 12.18026960 10.00077840 6.80002820 2.03574451 0.91290147 -1.05054751 +N 9.12616540 10.24294740 8.25669400 3.84283005 10.85837720 -2.23783771 +O 9.63893700 10.90143560 11.22212000 5.06241970 -0.62328774 0.86120072 +O 8.95345240 9.15520140 8.40509120 -2.08714782 -12.79008124 1.74775891 +O 8.35877180 11.15578080 8.47758020 -2.32014802 2.21836200 0.69904948 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=5.0 energy=-132.55654723 stress="-0.003723561886092902 -8.567594746917432e-06 5.4016017258314e-06 -8.567594746917432e-06 -0.0015242302741757746 -0.0006508986315624061 5.4016017258314e-06 -0.0006508986315624061 -0.0014467472124531453" free_energy=-132.55654723 pbc="T T T" +C 9.62689200 9.65572740 12.27270400 -0.61554188 -2.75384171 -6.51573142 +C 10.99940740 8.93482540 12.03826680 -2.23924990 3.28032605 3.05524971 +C 8.43038200 8.66882640 12.08561140 4.82431496 -0.58022100 2.16793913 +C 12.09338020 9.88772860 12.17229640 2.13077708 0.92566115 -2.03067917 +C 10.64790860 9.80952460 8.17598240 -0.58110759 1.42930289 2.14811092 +C 10.48199460 8.69714200 7.22480600 5.63527314 3.95499718 0.73022398 +H 9.58843460 10.08181380 13.15729420 -0.01199897 2.36009161 4.67329707 +H 11.07594640 8.25772560 12.82965960 0.05191752 -1.70729244 1.42939038 +H 11.01724660 8.44819100 11.16770960 -0.11945077 -2.07812230 -3.73941500 +H 8.48906720 8.22477120 11.16655940 0.16815012 -1.12064786 -2.81770265 +H 8.54506080 7.86243600 12.80989060 -0.17529820 -0.25651260 0.42561112 +H 7.55539760 9.11468120 12.20221440 -4.19864636 2.15265225 0.65081419 +H 12.16221040 10.42454940 13.05899980 -0.36946512 0.93693445 2.26169167 +H 12.10839160 10.68328000 11.41373960 -0.32171874 -0.05365481 -0.29924839 +H 13.08720480 9.44977220 12.08467520 0.33815556 -0.54918815 -0.13442433 +H 8.76203360 11.03488800 11.23963740 -15.53032281 7.36598903 0.83655613 +H 11.59185440 10.35026140 8.22788520 0.38378283 -0.17198482 -0.41567266 +H 10.41564080 9.54905300 9.23613980 0.03200718 -0.09367018 -0.42847622 +H 9.61137060 8.35251980 7.21133100 -7.58481815 -3.09612716 -0.11728663 +H 10.79420260 9.03651520 6.29954480 0.38476921 0.67779905 -2.51714741 +H 11.18481380 8.00394880 7.48476800 1.87021037 -2.47991747 0.84039469 +N 9.60592800 10.94069960 7.95573860 7.15952642 -0.84637311 0.80683991 +O 9.48015300 10.68946620 11.20826900 16.06800760 -7.95802412 0.03319174 +O 8.52503040 10.61164580 7.78848700 -8.78130861 -2.74792381 -1.24068232 +O 10.00921100 12.07017360 7.95851500 1.48203509 3.40974787 0.19715553 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=5.0 energy=-134.41189496 stress="-0.0013854776378472043 0.0009011892142571952 0.00012947932662780745 0.0009011892142571952 -0.0012268072910828984 -0.00010258090641588272 0.00012947932662780745 -0.00010258090641588272 -0.0013648751839282862" free_energy=-134.41189496 pbc="T T T" +C 9.62379100 9.86472520 12.48763100 -0.27080673 -4.52315356 1.35987643 +C 10.91786040 9.12248180 12.02912260 -0.04946273 2.28666537 4.70778974 +C 8.34522320 8.94305960 12.46692580 6.19295912 -2.97406526 -2.09919913 +C 12.13366660 10.03563460 12.15754100 -1.32650675 0.54781062 -0.19741042 +C 9.17483440 9.87667920 8.45348920 7.35539111 -1.07561680 1.95144661 +C 9.57868680 8.47043840 8.35268100 -1.05129984 -1.66417870 1.31663137 +H 9.75230680 10.17029660 13.49875380 0.42338460 0.36035653 1.63912727 +H 11.05629120 8.27560160 12.68664280 -0.00946061 -0.64274841 0.32082653 +H 10.79230360 8.79602560 11.10097120 -0.53894403 -1.51350925 -4.37668427 +H 8.27425200 8.55183620 11.44222800 -0.42201444 0.18040770 -0.16183475 +H 8.55370100 8.04833620 13.06027540 -0.14400590 -0.11397542 0.40813971 +H 7.53917580 9.38959820 12.77260220 -4.83596728 2.74359643 1.73741559 +H 12.30596340 10.39086700 13.16089100 -0.12239123 0.14457325 0.79044101 +H 12.02162480 10.91658700 11.53063540 -0.06887673 0.35185759 -0.26900290 +H 13.01209720 9.55283000 11.86186360 1.67035100 -1.00844540 -0.64306735 +H 8.70492700 11.42334340 11.92426540 -1.14871007 0.83541747 0.35282031 +H 9.48222900 10.25877380 9.43266260 -0.39897528 0.29052454 0.30222973 +H 8.25768180 10.05528880 8.27122280 -6.77941250 1.44620837 -1.31911683 +H 9.35763500 8.01452000 7.43840260 -0.57871907 -0.56852978 -1.96708879 +H 10.59226200 8.21634060 8.51645800 1.54843156 0.35032032 0.36318604 +H 9.04206820 7.83543060 9.08262500 -0.17833662 0.31837554 0.12754082 +N 9.99813160 10.70064060 7.53231240 -2.13440891 2.52723371 0.68138109 +O 9.45681420 10.89875460 11.69791420 0.65189011 3.30783876 -3.56452478 +O 10.81355440 10.23068000 6.81211900 2.91968903 -2.62728993 -2.12082319 +O 9.75294280 11.91371140 7.51729420 -0.70379780 1.02032633 0.65990015 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=5.0 energy=-134.29494564 stress="-0.0008708406500797193 0.0004884530206221818 -5.2606927916545465e-05 0.0004884530206221818 -0.002802761425739561 0.0006771464118970123 -5.2606927916545465e-05 0.0006771464118970123 -0.002115799566659112" free_energy=-134.29494564 pbc="T T T" +C 9.64463240 9.77276400 12.09429700 0.53306557 -3.53867396 0.81113972 +C 11.02946220 9.09972460 11.79865640 -1.75678539 -0.13222211 0.98051951 +C 8.43241000 8.81137360 11.93726560 2.89602251 1.73191212 -0.81370917 +C 12.18665040 10.00569660 12.06353900 -0.46287637 -2.22738147 -2.89908605 +C 10.59977780 9.79383480 7.64239360 0.53574442 2.42456251 -0.27888616 +C 11.73385300 10.76657400 7.96676760 -1.87245451 -2.80055395 -3.45733800 +H 9.68179240 10.03113640 13.12302460 0.02856275 0.61843400 1.77331886 +H 11.10283900 8.18961480 12.38862200 -0.02638731 -0.38493820 0.48243487 +H 10.95477800 8.74192360 10.79642140 0.26180226 -0.16835587 -1.36059426 +H 8.40132140 8.50065880 10.94297660 -0.31119322 -0.52675303 -2.16202525 +H 8.56216700 7.96647540 12.49492200 0.39862864 -2.45813527 1.93528852 +H 7.55497900 9.27141700 12.20263340 -2.44502281 1.33847106 0.71032217 +H 12.28034700 10.26551540 13.02266360 0.37778479 1.03941004 4.07468294 +H 12.07903280 10.84213540 11.47418840 -0.28779627 2.48271019 -1.33895623 +H 13.07862360 9.54648260 11.70792240 1.21958517 -0.61831987 -0.11618919 +H 8.70230300 11.09293240 11.16715120 -4.64725947 1.37951605 -0.86601936 +H 10.74776260 8.87103680 8.06112740 0.30366607 -2.54628611 1.22480395 +H 10.46391440 9.66015120 6.58728920 -0.11501465 0.00515320 -0.97191671 +H 11.52686520 11.67534160 7.57213060 -0.70130735 3.17092283 -1.30791432 +H 11.87468220 10.84449420 8.92995480 0.72179394 0.38985621 5.43532705 +H 12.60745240 10.41323400 7.51383120 1.68404983 -0.72801316 -0.82485887 +N 9.25839720 10.27625480 8.13911640 3.37950087 -4.11803392 -0.86934046 +O 9.55471080 10.86073060 11.31628440 4.26429916 1.45919374 -1.26659107 +O 9.03263820 11.40990260 8.11836400 -1.30908259 7.32830728 -0.15794725 +O 8.50991740 9.41561940 8.49441420 -2.66932606 -3.12078233 1.26353474 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=5.0 energy=-134.24608835 stress="-0.0016377319553507244 0.00015633371299284912 0.0004393460439140119 0.00015633371299284912 -0.000839147402693145 -0.0003337539089373286 0.0004393460439140119 -0.0003337539089373286 -0.0019583852611912986" free_energy=-134.24608835 pbc="T T T" +C 9.58467760 9.63704820 12.40035880 1.52806061 1.79927455 -0.76882330 +C 10.94896500 9.14126880 11.82684220 -1.87342365 0.15797482 3.01604648 +C 8.38777700 8.79808460 12.14935140 4.97120655 -3.28205298 -2.78378233 +C 12.09386640 9.99551400 12.11988860 1.85231012 -0.06610244 0.23089993 +C 9.35067080 10.83203780 8.59429560 -1.77341144 0.88034482 -5.74760980 +C 9.34211480 12.18568040 7.82761540 1.88871558 -5.22991720 -0.14635373 +H 9.74263100 9.80312720 13.45202480 0.04354972 0.00611136 1.09245274 +H 11.11307520 8.19485120 12.28569820 0.12952789 -1.36859616 0.40871514 +H 10.84411780 8.98865920 10.83323300 -0.44294053 -0.60988429 -3.61825201 +H 8.37315620 8.59691020 11.05514360 -0.45056948 0.14936408 0.24365658 +H 8.60571780 7.80404600 12.58826020 -0.36277080 0.11759129 0.13710513 +H 7.54562500 9.16567040 12.48499400 -4.58859686 1.99780367 1.82560774 +H 12.28916840 10.18226920 13.15205620 -0.11893067 -0.04511549 1.36834015 +H 12.03716600 10.95013300 11.70581240 -0.44061624 1.98012403 -1.02304842 +H 13.05486080 9.61568900 11.75099080 -0.00728377 -0.45487918 -0.22637691 +H 8.67453980 11.32505740 12.14361800 -5.73338692 2.65410084 2.44513687 +H 8.36316020 10.42894480 8.62044020 -1.03952894 -0.36578926 0.38665736 +H 9.73010920 10.88153120 9.49770480 1.99962500 0.24013374 4.79228881 +H 10.31235240 12.48642060 7.68488140 2.66975764 1.00534827 -0.25682647 +H 8.92779280 12.09223460 6.88972080 -1.23659468 -0.38951943 -2.31565905 +H 8.85031960 12.83277620 8.35465540 -3.00832740 4.05442531 3.25636940 +N 10.09712640 9.75742360 7.84842700 -1.40792053 -0.84735448 2.98238812 +O 9.42087600 10.99521100 11.82274180 5.51202302 -3.03963663 -2.34505198 +O 10.77826980 10.01267240 6.92081280 2.49339681 1.69460631 -3.85100661 +O 10.00302740 8.61631100 8.30843360 -0.60387104 -1.03835553 0.89712617 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_nitroethane perturbation=5.0 energy=-133.94537085 stress="-0.001601666792964852 0.0010296796236960795 0.0005820948813585385 0.0010296796236960795 -0.001844599129479446 -0.0003026351300507006 0.0005820948813585385 -0.0003026351300507006 -0.0012718069053975802" free_energy=-133.94537085 pbc="T T T" +C 9.45327200 9.70065660 12.01250980 -0.36008166 -2.04742048 1.04973674 +C 10.84120660 9.02821540 11.73777660 -1.85693994 4.59238256 -1.96575015 +C 8.31612320 8.61377860 12.10976860 4.19320292 0.58376961 -2.50797129 +C 11.93772260 10.05479340 11.76090640 -0.55567521 0.48267764 1.66744992 +C 9.18904820 10.62968460 7.82179340 1.18804853 -1.10125874 -1.56570396 +C 8.56946000 9.27411220 7.69473620 -1.07371542 2.58394959 3.36464172 +H 9.53915220 10.12820300 13.00638060 0.02344713 0.58422338 0.66757734 +H 11.01771100 8.27026140 12.36868140 0.46158240 -2.95830300 2.66086459 +H 10.77649340 8.66474980 10.75594880 -0.05281138 -1.00220976 -1.79659987 +H 8.31709800 8.08755620 11.16411220 -0.27512732 -0.30252667 -0.60295889 +H 8.54538080 7.91807980 12.83465980 0.57556382 -1.68382025 1.98717017 +H 7.42820540 9.02873220 12.28713880 -3.89959273 1.80765695 0.73857033 +H 12.05539540 10.51183560 12.75685000 -0.11852363 -0.02641709 0.16720983 +H 11.82292760 10.86963320 11.09296700 -0.56146338 0.91029474 -1.00951186 +H 12.86957540 9.64992700 11.53677760 1.96866320 -1.08366201 -0.50274740 +H 8.47020440 11.12708960 11.33883520 -12.64578513 8.44333710 5.21914989 +H 8.83434460 11.20835040 8.59507940 -1.12433004 1.28739385 2.09590905 +H 9.11840980 11.22789700 6.93133420 -0.10544243 0.39796398 -0.80733400 +H 8.97561200 8.71167940 6.98889260 1.89004211 -2.55467425 -3.35745482 +H 8.64030240 8.77604300 8.64581260 0.14132563 -0.50892685 0.63721938 +H 7.53097860 9.42097360 7.52611140 -1.32372364 0.08362812 -0.42206821 +N 10.67585320 10.60167540 8.09444980 -1.78962162 -2.43959806 -0.24318343 +O 9.10374100 10.70340960 11.08469040 13.08752232 -8.29239119 -5.82248115 +O 11.21710500 9.51746560 8.23363040 0.50596923 -1.98441565 0.15701742 +O 11.24970120 11.63355360 8.16843520 1.70746624 4.22834649 0.19124867 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=5.0 energy=-147.06929692 stress="-0.0017760552320250163 0.0008942845635112141 0.00022264151490482167 0.0008942845635112141 -0.0014605592851751593 0.00032122779930655697 0.00022264151490482167 0.00032122779930655697 -0.001562345647479317" free_energy=-147.06929692 pbc="T T T" +C 8.67238500 9.07482140 12.13567120 -3.66387802 2.24997180 -0.50717240 +C 9.81118440 8.37571620 11.58445340 1.41034618 -0.08554236 0.33641298 +C 7.25761780 8.53618480 11.66698320 1.94105817 3.38263271 1.57452629 +C 11.19184700 8.80356260 12.07679720 -5.70377896 2.48439460 3.51379709 +C 11.00913980 10.83894160 8.46310920 -2.18821760 0.81412783 1.66817181 +C 11.16442640 11.18876180 7.02529340 1.31214041 0.21618245 0.42933648 +C 10.80391960 12.03938700 9.45598220 1.21027734 -1.83613491 -2.82390380 +H 8.62340880 9.02953980 13.17847400 0.34437737 -0.25204105 2.29531655 +H 9.65224280 7.34244440 11.78037360 -0.11966558 -1.39172264 0.29387232 +H 9.75007980 8.47398700 10.54556320 0.07459698 0.17056222 -2.23450371 +H 7.21648260 8.62989740 10.65469560 -0.17852019 0.17320298 -3.34705227 +H 7.13481760 7.57672960 11.93060240 -0.48858594 -3.88627086 1.09266169 +H 6.43058140 9.12066440 12.06526100 -0.08805490 0.30160078 0.40883189 +H 11.19433640 8.71200460 13.17487380 0.27694679 -0.18512556 0.03457609 +H 11.28144480 9.83736940 11.89902380 0.40988999 1.62563368 -0.42146236 +H 11.90945420 8.31163380 11.67989300 5.04592112 -3.52775663 -2.77947692 +H 8.01231460 10.98761020 12.13471940 -3.60786576 1.82717837 1.74137952 +H 10.14986160 10.15811260 8.62638600 -0.07138989 0.02117371 -0.26295321 +H 11.82028280 10.30136140 8.81653500 2.16130781 -1.36506154 0.66700224 +H 11.97942800 11.91246240 6.94527380 0.42220991 0.21377480 -0.16620119 +H 10.31723660 11.72637100 6.73789000 -1.80482902 1.02915132 -0.85213307 +H 11.63949980 12.66775200 9.41892120 1.72472002 1.15437151 0.04300248 +H 10.01327240 12.60441760 9.12869600 -2.39368647 1.60503922 -0.84773124 +H 10.62003520 11.75701240 10.42189540 -0.47765433 -1.07159527 2.65935789 +H 10.65246520 9.45969280 6.15328880 -0.96958666 -0.85494610 -0.09370589 +H 12.17998940 9.65510040 6.32375540 4.59015333 -2.63884254 1.17061196 +N 11.40298580 10.11133640 6.10336220 -3.53693985 2.70606536 -1.57916238 +O 8.71890940 10.52556420 11.81747540 4.36870775 -2.88002388 -2.01339883 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=5.0 energy=-145.69513921 stress="-0.0006761528510252995 0.0010130245934992987 0.0010521512660434896 0.0010130245934992987 -0.0018598168337471725 -0.00012820897355088906 0.0010521512660434896 -0.00012820897355088906 -0.003088717882756912" free_energy=-145.69513921 pbc="T T T" +C 8.85619700 9.42386680 11.93841000 -0.65434735 -1.59069828 -5.00498396 +C 9.99905660 8.39840340 11.56982320 1.00409881 6.76996886 -0.50440469 +C 7.47782220 8.80694000 11.54332820 2.85272889 4.88777517 -0.85011958 +C 11.36101860 8.98152060 12.10242540 -2.47050798 -2.37979305 -7.26148726 +C 10.19055720 10.98044360 7.46750640 -0.20855664 -3.15922882 4.65430715 +C 11.49105600 10.67674560 8.31818680 -3.95398991 8.18377715 1.36954050 +C 9.22109360 9.75732420 7.59773940 1.31421891 1.83639400 -3.87838524 +H 8.88468720 9.57462340 12.91892820 0.11949667 0.84933365 4.66613138 +H 9.78740820 7.50361780 11.93748980 -0.99537135 -4.15919447 1.79877884 +H 10.01290720 8.38418320 10.49758060 0.14275428 -0.30493688 -0.96188596 +H 7.45321940 8.65920740 10.52049820 0.03412461 -0.46680365 -2.48792360 +H 7.30811240 7.97622700 12.01238700 -1.01283833 -5.13219922 2.95409899 +H 6.72945460 9.50542700 11.76281700 -1.55209361 1.21241521 0.52734633 +H 11.39372280 9.02437760 13.03703100 0.20464382 0.40486508 8.28237984 +H 11.58387160 9.88668640 11.66657640 0.19316045 2.49954604 -0.99173250 +H 12.09983320 8.34268720 11.74050060 1.77168592 -1.43577831 -0.44585632 +H 8.41338340 11.25802520 11.45495480 -6.19108709 5.11183786 2.11542069 +H 9.69092640 11.79149500 7.92045760 -0.56784928 1.47638379 0.61379240 +H 10.43598980 11.21628480 6.52464640 0.87846410 0.72646338 -3.86869573 +H 11.93819080 9.91849820 7.97732360 3.92887859 -6.03210854 -2.83619956 +H 11.19596900 10.50781320 9.31875180 -0.55430454 -0.51511312 1.37401553 +H 9.70814720 8.90380380 7.17444940 0.42734918 -1.04179069 -0.27471952 +H 8.92869060 9.56002820 8.54382400 -0.90857831 -0.47538192 3.40377591 +H 8.35127220 9.93439200 6.96627240 -0.48045297 0.00716355 -0.08063008 +H 11.99414220 12.63986540 8.81124760 -1.55317208 2.27003490 1.32495801 +H 12.66155280 12.12159820 7.44981620 0.21938674 0.29223626 -0.22724841 +N 12.40023440 11.87355940 8.39856640 1.44337519 -3.57256205 -1.54485780 +O 9.04679260 10.71135140 11.25095500 6.56878326 -6.26260588 -1.86541537 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=5.0 energy=-146.47201147 stress="-0.0007500595592263432 0.0006335683699423509 0.00033438588046085166 0.0006335683699423509 -0.0020212849432186646 0.0009164748199027023 0.00033438588046085166 0.0009164748199027023 -0.00252917464740976" free_energy=-146.47201147 pbc="T T T" +C 8.72954600 9.35352240 11.97697680 -0.80191118 -0.28710666 -3.76133963 +C 9.89566120 8.51592200 11.41914280 0.42104792 2.47930330 3.42259461 +C 7.31546200 8.82701140 11.55141700 6.22974369 -1.58329636 -0.59620216 +C 11.27304100 9.02315220 11.95672920 -2.23809142 0.62029314 -9.52841238 +C 11.20923860 10.44005120 7.33537540 -4.28590968 0.53256176 1.11911891 +C 10.75708240 11.31774760 8.54133940 3.66547677 -4.17126257 1.21692195 +C 9.96308020 9.75329860 6.68031340 4.46980380 1.36980195 -2.23639538 +H 8.77224800 9.37907200 12.99370500 0.26854312 0.09586536 3.46258833 +H 9.76065340 7.55152380 11.74944800 -0.42018765 -2.74219948 0.87342765 +H 9.83634700 8.49891840 10.40325660 0.02733685 0.17065916 -3.27235374 +H 7.32535380 8.73521500 10.52375720 -0.13652268 -0.00145465 -2.66183699 +H 7.22173620 7.86838640 11.91168880 -0.54403952 -2.53254053 1.20787420 +H 6.60522940 9.40250560 11.84585620 -4.79850518 3.88780402 2.10385421 +H 11.37148140 8.97644000 12.87704660 0.80609146 -0.54014547 8.95619018 +H 11.38401820 10.03785240 11.59817240 0.10383856 0.71297378 0.11586061 +H 12.03500640 8.47973500 11.44636380 0.97507775 -0.77219793 -0.30453989 +H 8.21785040 11.22040020 11.73415220 -1.50496887 1.25209924 0.63353192 +H 11.68887840 11.06175780 6.67622440 1.27834179 1.68500773 -2.15599031 +H 11.88442760 9.73022120 7.62887220 1.94541342 -2.11059719 1.10513119 +H 10.20518820 10.68368080 9.22595780 -0.45023682 -0.23766347 0.35255487 +H 10.15102680 12.04576620 8.25839280 -2.89124169 3.56131882 -1.51205983 +H 9.51451780 9.09636660 7.28697360 -1.76219643 -2.69765498 2.48947065 +H 9.30327020 10.47634820 6.36283480 -1.92171187 1.91649699 -0.62392075 +H 10.29826960 9.26594960 5.74411320 -0.14079480 -0.26444338 0.23571394 +H 12.39877440 12.47246660 8.75885840 1.39891558 1.63162387 -1.40492840 +H 12.48991360 11.17858760 9.67021340 0.15237525 -0.48424838 0.18653495 +N 11.86126920 11.88591900 9.31626020 -1.43755268 -0.70382597 1.23133996 +O 8.91901600 10.67163340 11.44642120 1.59186449 -0.78717210 -0.65472869 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=5.0 energy=-147.08993117 stress="-0.0011229447781491433 0.0003403336641672709 0.0007719471585988081 0.0003403336641672709 -0.0015354295513135476 0.00018813168041953744 0.0007719471585988081 0.00018813168041953744 -0.0017135092063877407" free_energy=-147.08993117 pbc="T T T" +C 8.73516500 9.39027480 11.94912940 1.33981528 -1.69711639 -7.63435852 +C 9.90777360 8.43497960 11.52134840 -0.67894686 1.20041740 0.87153477 +C 7.43615180 8.84611320 11.46469880 -0.78717647 -0.81117254 2.83850734 +C 11.27531140 8.85294420 11.99472900 -4.06900721 4.03057213 1.72858355 +C 11.60581160 10.80981240 8.48760000 -2.26055999 0.67969936 -1.35582002 +C 10.29186740 11.05915300 7.61851820 4.52858595 -1.83904237 -2.87710960 +C 11.90098080 11.93188060 9.41447440 2.12260962 -0.10406600 -2.07218792 +H 8.74687020 9.54422740 12.90284660 0.11659097 1.07375882 6.23326032 +H 9.64411520 7.49157680 11.90814160 -0.26183224 -1.69942499 0.77969072 +H 9.89394660 8.30251860 10.46160360 -0.17346909 0.17235709 -1.21088429 +H 7.34240300 8.64878320 10.46445160 0.41266577 -0.42891857 -2.98480135 +H 7.16328740 7.91009760 11.97425800 0.11686411 -0.18795044 0.18592911 +H 6.61297440 9.49440020 11.68629340 -0.75535268 0.90381025 0.39886129 +H 11.23624820 8.99120660 13.08278660 0.18824941 -0.10164909 0.23605761 +H 11.50267260 9.84362160 11.59893660 0.23741628 0.20349944 -0.22927715 +H 11.97791060 8.21811660 11.77027120 4.09624413 -3.69916456 -1.36639727 +H 8.36131100 11.19475960 11.36495700 -3.19917656 3.08891111 0.82142661 +H 11.42061940 9.92395340 8.99854920 -0.46764781 -1.95896813 1.48616359 +H 12.39508480 10.53958040 7.83009180 1.17015448 0.11979734 -0.95577748 +H 10.54224240 11.90623760 6.96975060 -0.31982163 0.29093486 -0.09733864 +H 9.52956180 11.28656280 8.22277400 -3.27591009 0.89617578 2.44211937 +H 12.11569420 12.81591620 8.82367620 -0.04554029 0.69562176 -0.15946941 +H 11.13068320 12.10941580 10.05911940 -2.27050916 0.56135131 2.01899307 +H 12.80831440 11.72539300 9.94342320 0.77625613 -0.13341645 0.80939226 +H 9.69540540 9.17622900 7.20142740 -1.54451248 -4.96803500 3.31333695 +H 10.66429220 9.67713120 6.09719160 0.79755338 -0.08768738 -0.60013737 +N 9.91450840 9.92026960 6.71056360 0.78173631 5.82165167 -1.89990410 +O 9.00278220 10.58176420 11.20167520 3.42472076 -2.02194643 -0.72039346 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=5.0 energy=-146.13274689 stress="-0.001382929803889946 3.935572968760175e-05 2.8462941855455145e-05 3.935572968760175e-05 -0.0015092546593225137 0.0003544220360152693 2.8462941855455145e-05 0.0003544220360152693 -0.00243064665870326" free_energy=-146.13274689 pbc="T T T" +C 8.80308940 9.41963660 11.93146560 0.37287594 -1.66084693 -3.52503391 +C 10.01349960 8.52671700 11.51506640 -1.37120467 0.64550672 1.38431014 +C 7.42675700 8.79335980 11.53354420 3.53904518 7.31721542 -3.49320139 +C 11.38886060 8.93890760 11.93596560 -7.43530411 7.00712444 3.63302275 +C 11.03540900 11.48428180 7.55975020 -0.61462257 0.83593665 3.03884572 +C 10.69958780 10.20420200 8.34795060 4.54020155 0.21661630 -1.54809738 +C 10.44561100 12.78678760 8.18403420 -1.64174052 -6.00429162 2.98388711 +H 8.82822960 9.54459040 12.92842680 0.06160363 0.45484311 4.16921053 +H 9.76712200 7.56501980 11.88275820 -0.17188918 -1.54752633 0.72549063 +H 9.94673840 8.41478000 10.49027260 -0.02632862 -0.11431247 -2.69606958 +H 7.41044360 8.72496420 10.46694880 0.01635781 -0.36746093 -1.10461989 +H 7.26348400 7.97363200 11.94197040 -1.48515448 -7.73017279 3.85112163 +H 6.68032660 9.49339600 11.76536080 -1.43243379 1.14924432 0.65109040 +H 11.39705340 8.98324360 13.01665900 0.36665140 -0.15923425 0.73666931 +H 11.50408080 10.00021920 11.63494240 0.35947809 -0.26094494 -0.10926786 +H 12.05473020 8.40787960 11.60223880 7.30450605 -5.79546496 -3.65118619 +H 8.33420820 11.29050700 11.55106620 -0.06001278 0.05714110 0.04536090 +H 12.07966420 11.61032720 7.45753440 1.67598405 -0.01836157 0.02751018 +H 10.67484760 11.39447540 6.61918120 -1.35980878 -0.38376290 -3.47497936 +H 9.71378200 10.09718380 8.46736360 -4.18291563 -0.44610610 0.43783580 +H 11.13116880 10.32423920 9.32498420 0.24227227 -0.13160047 0.84925985 +H 9.35050120 12.64340640 8.28942460 0.14430306 0.26016416 -0.17675881 +H 10.79969760 12.84895220 9.20932920 0.25964490 0.27601397 0.45771745 +H 10.64953720 13.59992480 7.69550600 1.24692311 4.82775446 -3.03092724 +H 12.22699340 9.01192440 7.71035020 2.60342488 0.09220644 -0.08791093 +H 10.93392640 8.80317180 6.88721760 -1.89062602 -0.78870422 -4.73783632 +N 11.26118320 8.95183280 7.74502520 -1.02200825 1.27954795 5.24895895 +O 9.03333620 10.66120180 11.30746460 -0.03922254 0.98947545 -0.60440249 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=5.0 energy=-147.42762027 stress="-0.0012456849726114791 0.00027659661503406707 -8.205963580616493e-05 0.00027659661503406707 -0.0016434267020356713 -9.790444946180556e-05 -8.205963580616493e-05 -9.790444946180556e-05 -0.0023825853220189493" free_energy=-147.42762027 pbc="T T T" +C 8.73016800 9.37392660 11.86859840 4.03380645 0.51528550 -0.42026398 +C 9.95851900 8.47982060 11.73111740 0.97982747 1.08044021 1.40741241 +C 7.51215500 8.72934820 11.60255340 -2.05710491 -0.27273798 -1.40429562 +C 11.34820420 9.06060500 12.12966260 -2.55594030 0.25351569 -1.03152208 +C 10.71619480 11.62062860 7.58963040 -0.53045390 -0.71721954 -0.06451357 +C 11.04321540 10.17698360 8.10709420 -2.75862976 1.04355782 -4.74704891 +C 11.89222000 12.56640140 7.50823540 -0.12590218 -4.22995086 1.09230392 +H 8.78330160 9.76094000 12.83261940 -0.20259344 0.83015009 2.50203999 +H 9.80621300 7.61165580 12.30552280 -0.40678782 -1.48279254 1.11948777 +H 10.02329000 8.14321240 10.75831340 0.04294737 -0.73174997 -2.66867156 +H 7.47697220 8.29521960 10.63960740 0.13738998 -0.59585549 -1.59715078 +H 7.28998840 7.96511060 12.24871840 -0.41489483 -2.18564533 2.05234549 +H 6.67619960 9.37651740 11.64917880 -1.19842182 1.16331699 0.11855334 +H 11.32811360 9.36117180 13.12703300 0.05221305 0.52461208 2.19356828 +H 11.52041420 9.94438740 11.56415800 0.37871830 0.99289872 -0.79690010 +H 12.13672120 8.38748360 11.98876300 1.26463625 -1.33093081 -0.36383875 +H 8.35466440 11.07870300 11.09202680 -3.74146722 3.72851012 0.51203896 +H 10.21642660 11.54176900 6.60806000 0.05346191 -0.12438984 -0.06208284 +H 9.95353480 12.01008240 8.25595000 -0.43837224 0.35161675 0.42548762 +H 11.47577360 10.23084760 8.98554280 2.32207305 0.28071648 4.76887228 +H 11.72453260 9.75465640 7.41023400 1.14312620 -0.59086971 -0.80193525 +H 12.32718680 12.61989400 8.46060360 0.81416982 0.43283073 1.79758708 +H 12.63080620 12.11559480 6.90258680 1.18952761 -0.44723283 -1.15632380 +H 11.66309040 13.46795180 7.17292860 -1.11943105 4.29032914 -1.60411811 +H 9.41376080 9.19600620 7.35272160 -0.82655868 -0.15088383 -2.08705239 +H 9.25952080 9.61768140 8.86320400 -0.49198273 0.26032138 0.81720384 +N 9.91747300 9.27791340 8.18520180 0.78247853 -0.41544303 1.63090021 +O 8.98853940 10.45727200 10.99896580 3.67416486 -2.47239995 -1.63208345 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=5.0 energy=-146.37379276 stress="-0.00047435975543102876 0.00010635133342222841 0.0005902304887758352 0.00010635133342222841 -0.0028956076750661325 0.001562727964879314 0.0005902304887758352 0.001562727964879314 -0.0020208523005305857" free_energy=-146.37379276 pbc="T T T" +C 8.90039080 9.57830060 11.77736360 -0.65270614 -3.16098853 1.54087141 +C 10.01877880 8.58810480 11.38957520 1.15169775 4.21552747 -0.02287958 +C 7.51260880 8.96203420 11.39350760 2.77929270 3.76318147 0.07794476 +C 11.41698780 9.11000620 11.86038960 -2.34100680 -8.08402301 1.65913483 +C 10.04454040 10.71713460 7.78913180 4.52443303 -2.20733674 -3.34586956 +C 11.47910920 10.68759480 8.45401520 -2.26750505 8.27419062 -5.04725240 +C 9.87874020 9.40893340 6.93045420 -0.24653954 5.56489345 -1.33822470 +H 8.90833900 9.63684040 12.89568700 0.06197075 0.13659680 -0.11632779 +H 9.80202560 7.65211520 11.73159720 -0.56861130 -2.76620374 1.24768795 +H 10.02404100 8.55534300 10.32895340 -0.03195510 -0.18717274 -1.54009997 +H 7.48096460 8.89405000 10.37336020 -0.09725346 -0.46854001 -3.08714378 +H 7.31927920 8.08557660 11.82143480 -0.63497383 -3.86992401 1.99524715 +H 6.77845060 9.65365360 11.65235920 -1.73586995 1.36935650 0.72841457 +H 11.42183240 9.07848860 12.92440720 0.09017983 0.28894268 1.30741046 +H 11.65154140 9.96153760 11.52477840 1.75356010 6.82401053 -2.72281762 +H 12.16657040 8.35153480 11.56497980 0.06458522 0.26698802 -0.11010559 +H 8.47095320 11.38980040 11.43941500 -2.02178963 1.85628338 0.62221908 +H 9.35026120 10.78143100 8.49480620 -3.21694388 0.23865448 3.27836016 +H 9.98291060 11.56225620 7.12611280 -0.05472808 0.76045730 -0.36636769 +H 12.23664300 10.76094840 7.66742860 0.11224810 -0.27969250 -0.29003320 +H 11.60556680 9.89889440 8.93172580 1.15912000 -7.40611225 4.54641434 +H 10.58879920 9.34308520 6.14811980 1.21113933 0.01241962 -0.89266955 +H 9.92303280 8.62046420 7.49267440 0.31161405 -4.90159888 3.44174285 +H 8.94577400 9.44561420 6.45085600 -1.75217325 -0.11823923 -0.79714309 +H 10.99909080 11.86998460 10.00277700 -1.32163596 -0.10975777 1.59680462 +H 11.66979360 12.68473380 8.88751360 0.06427442 3.04957569 -2.09187456 +N 11.70002480 11.83636660 9.31663040 1.45175056 -2.89554181 1.31774961 +O 9.15343780 10.80518940 11.22311820 2.20782612 -0.16594681 -1.59119271 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=5.0 energy=-146.89576163 stress="-0.0013979286933307371 0.00039246683657512526 0.0005041474513569435 0.00039246683657512526 -0.0016128362918625858 -0.0002896576532044725 0.0005041474513569435 -0.0002896576532044725 -0.002334241844156112" free_energy=-146.89576163 pbc="T T T" +C 8.78385060 9.45944100 11.93080900 0.52277614 -1.45792765 -1.57203917 +C 9.96883900 8.54727360 11.48990080 -4.20649002 0.70790099 -0.35597698 +C 7.45139860 8.91269900 11.50196120 1.63018531 1.01138288 -2.58743678 +C 11.23048520 9.01063560 11.83840280 4.19994714 2.06827854 1.27211309 +C 11.38848220 11.34516120 7.61290580 -0.78481404 -1.17147892 5.09444870 +C 10.52379720 10.22283360 8.28180300 -1.98072005 2.63902947 -3.49696637 +C 12.60644440 11.62043920 8.43734660 -0.10456669 -1.75425345 1.35722851 +H 8.79698440 9.44916900 12.96818440 0.12447553 0.26338409 2.73511931 +H 9.77293700 7.59476120 11.87216040 -0.45922650 -1.91732428 0.99308310 +H 9.84921780 8.42408700 10.45642100 -0.07554269 -0.13055001 -2.12849403 +H 7.38869960 8.86626800 10.39935220 0.11180003 0.04248393 0.00903380 +H 7.23779060 7.97404120 11.84312520 -0.29401778 -2.91796988 1.19559510 +H 6.66903560 9.50872640 11.81158460 -1.96548498 1.74576980 0.88171548 +H 11.41152640 9.11149560 12.90704340 -0.18103342 -0.01937536 0.64405257 +H 11.48310780 9.99952960 11.44757920 -0.17260153 0.34594369 -0.25148762 +H 12.04753760 8.39497600 11.50688500 0.57012748 -0.74945378 -0.42299840 +H 8.29783760 11.27753920 11.66654940 -3.26302245 2.51353238 1.01721687 +H 11.62770240 11.07022720 6.69914920 1.29240162 -1.46061559 -4.77526571 +H 10.82469080 12.21130260 7.55863940 -1.52093864 2.05403207 -0.20361240 +H 10.27132660 10.52436740 9.24585500 -0.73861189 0.55740692 1.90485121 +H 11.06382300 9.37080380 8.34554160 1.97189971 -3.07925229 0.19196195 +H 12.39841300 11.97056920 9.45071600 -0.36791389 0.07779039 0.25865087 +H 13.23985480 10.72444940 8.57547060 -0.13668925 -0.09061270 -0.08044674 +H 13.22773540 12.32601760 8.01695100 1.57661467 1.93853371 -1.22389947 +H 9.40481160 9.75417920 6.65113420 1.75220347 -1.69305007 -9.13682097 +H 8.64882860 10.70444500 7.61479760 -0.72093961 0.63073047 -0.08569660 +N 9.25190220 9.91562020 7.50346700 -0.25222646 1.35741965 10.20425039 +O 9.00305380 10.75706100 11.44210200 3.47240880 -1.51175500 -1.43817970 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=5.0 energy=-146.61243368 stress="-0.0007744289823555513 0.0005632462415719206 0.000593597870330377 0.0005632462415719206 -0.0010944575568231885 -0.0005098665399274812 0.000593597870330377 -0.0005098665399274812 -0.0030882276621471473" free_energy=-146.61243368 pbc="T T T" +C 8.79211740 9.40640000 12.01527000 0.38189290 0.39189723 -1.26010036 +C 9.96342280 8.51252320 11.58672120 -0.14556785 3.16172413 0.81973108 +C 7.45259700 8.84100380 11.57149660 1.17911565 1.84579727 3.85263016 +C 11.31249720 9.05914500 11.93306860 0.07085698 -1.60041560 -0.83026519 +C 10.17396260 10.88819880 8.06158040 -2.48649474 -0.55220852 -1.39405715 +C 11.62994740 10.71431340 7.80306880 -0.18508244 3.42580516 6.93044600 +C 9.27833580 9.60492600 7.85401040 5.29336091 0.43529718 -1.99758123 +H 8.83785920 9.52413360 13.08409440 -0.10291464 0.07140517 1.02918636 +H 9.84200660 7.61104060 12.03311640 -0.55082262 -3.17424860 1.59751950 +H 9.89194240 8.35464020 10.56991780 -0.19681167 -0.34160558 -2.66360500 +H 7.41542260 8.73556480 10.59190860 -0.15407775 -0.51498555 -4.91105777 +H 7.29367320 7.93158980 12.04271760 -0.36166232 -2.23807510 0.98480804 +H 6.66172220 9.47851300 11.90224540 -0.88046608 0.76187532 0.23770686 +H 11.44480180 9.20545780 12.95018040 0.12534302 0.25285253 2.50421604 +H 11.49510120 9.97273760 11.48860220 0.31194127 2.27542519 -1.23395919 +H 12.11925060 8.40162660 11.62293200 0.27184767 -0.45411264 -0.23662863 +H 8.30132740 11.24966160 11.62330080 -3.73783555 2.76315128 1.13485063 +H 9.94594520 11.22153500 9.03775780 0.12821475 0.55358195 1.59875119 +H 9.73892060 11.66926400 7.40518140 0.23301629 0.02793800 -0.11009043 +H 11.79084640 10.30820600 6.94774220 1.40898429 -2.38805976 -5.97250486 +H 12.00624960 10.03406280 8.57042160 0.24210245 -0.45622092 0.14705814 +H 9.37370960 9.29829500 6.79913800 -0.28950039 -0.01756181 -0.06440359 +H 9.74204580 8.80791380 8.39932300 0.22858357 -0.85939178 0.68070554 +H 8.32197520 9.68795540 8.11224200 -4.16560770 0.65961835 1.17425646 +H 12.28822280 12.37768380 8.76886860 -1.92855308 4.72670729 9.89904715 +H 12.13657200 12.60142940 7.24814960 0.12839023 0.50075181 -0.07604635 +N 12.41986100 11.99038140 8.00639760 1.38654778 -6.07112335 -10.82785533 +O 9.00159140 10.72661080 11.41549820 3.79519909 -3.18581866 -1.01275808 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_2-butanol_propylamine perturbation=5.0 energy=-147.05506475 stress="-0.0013545685299766422 0.00024610312301468835 0.0007690347144029429 0.00024610312301468835 -0.0018487908833178252 -0.0002950773178577142 0.0007690347144029429 -0.0002950773178577142 -0.0012420066016232312" free_energy=-147.05506475 pbc="T T T" +C 8.65312540 9.34272500 12.06595480 -0.26571458 -0.32047023 -6.65044138 +C 9.81544640 8.40360120 11.59673860 -0.70310077 4.01333000 -0.60742148 +C 7.31401900 8.80231620 11.50358080 1.60417524 5.32040917 -0.21516258 +C 11.08123680 8.82972340 12.19753100 2.80544258 0.37175348 1.51220410 +C 11.17147880 10.59199760 8.56439980 -0.06992716 0.43726731 -2.24600712 +C 10.88384320 11.22425220 7.17602200 -2.13320312 -2.47076029 1.43603380 +C 12.40673220 11.07177360 9.17412300 0.25130519 -0.44341193 1.78454074 +H 8.63227780 9.36311520 13.04485380 -0.09962314 0.29572475 5.47184034 +H 9.58884500 7.43327840 11.81758900 -0.79575392 -2.91827757 0.67424402 +H 9.90385180 8.52321080 10.52328740 -0.21954401 -0.12320329 -0.67977432 +H 7.33021600 8.75652780 10.45404560 0.23712257 -0.08636277 -1.75365285 +H 7.11033860 7.92564420 11.87473260 -1.22799376 -5.18209598 2.20284321 +H 6.51828980 9.49493560 11.76882740 -0.44532253 0.21611900 0.18167802 +H 11.13012880 8.67827320 13.30304040 -0.24494568 -0.04951843 -0.29911327 +H 11.36299400 9.89725060 12.07396900 -0.51732006 -0.23307269 -0.24841004 +H 11.97729320 8.28100440 11.82574580 -0.38530868 -0.01928953 -0.05797046 +H 8.24993000 11.24517160 11.81471320 -5.28376098 4.25601100 2.44325567 +H 10.35443460 10.77808460 9.16407620 -2.13846522 0.65297550 1.73736783 +H 11.17882440 9.54096880 8.45915440 0.15705675 -1.72703416 -0.32287242 +H 11.65707440 10.97506680 6.55850940 2.48674928 -0.62978388 -1.99439522 +H 10.87192740 12.25066720 7.26618940 -0.17632241 2.69097903 0.19745230 +H 13.25814500 10.85242700 8.61296300 1.73943318 -0.56793052 -1.28884750 +H 12.41360640 12.11498160 9.30552780 -0.11600225 1.86721979 0.23402663 +H 12.58942380 10.64782020 10.17243640 -0.09793308 -0.10561330 0.06946392 +H 8.88506780 10.97076720 7.06407700 -2.10727608 0.60301979 1.38570016 +H 9.64854440 9.84710420 6.35022380 0.19801690 -4.56793524 -0.78242189 +N 9.64549040 10.77409120 6.49357960 2.01598756 4.26272364 -0.20110285 +O 8.88112680 10.71400240 11.53236420 5.53222816 -5.54277262 -1.98305736 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2,4-trimethylbenzene perturbation=5.0 energy=-138.69207805 stress="-0.0013937655131211364 -0.0005361525619885017 -7.799100197680279e-05 -0.0005361525619885017 -0.0014514493719418031 -0.0006341387315292925 -7.799100197680279e-05 -0.0006341387315292925 -0.0004895380133610798" free_energy=-138.69207805 pbc="T T T" +C 9.80184240 9.36925940 9.03305260 0.19678401 -0.01875047 -1.93427763 +C 10.73243140 10.42948560 8.91431800 0.86937912 0.68031809 1.54154244 +C 10.17263800 9.22107600 11.38820580 -0.99678397 -1.97060683 2.79400084 +C 9.54548340 8.78644600 10.25731220 0.52359382 0.94656475 -1.26394952 +C 11.40494880 10.91059580 10.07864000 -6.33402023 -7.30751342 0.88077532 +C 11.04590280 10.21281180 11.32936640 3.02238396 4.17872802 -3.05547327 +C 9.13171800 8.86277580 7.72575880 -4.25786122 2.27206650 5.45904297 +C 11.02698560 11.07945260 7.62083000 0.22341410 0.56166741 -0.54129249 +C 9.91602640 8.55910960 12.75637820 -1.48886304 2.21304429 -3.26856707 +H 7.67004560 11.14023020 10.33098780 -1.44772636 -3.30522574 -2.18091127 +H 8.88493080 11.66665160 10.96178780 2.60962646 -0.55239128 0.43400684 +H 8.86053080 8.01684260 10.32205100 -1.58150414 -1.82917161 0.07078174 +H 12.03219920 11.63458540 10.02892560 4.22580250 4.82050216 -0.13617631 +H 11.57093260 10.62583020 12.14716560 0.42809845 0.09229705 1.49450993 +H 8.39866840 8.09187840 8.03038020 0.25347168 -0.10849335 -0.31354148 +H 8.50583280 9.68174840 7.32171880 0.23275056 -0.06636309 -0.17916034 +H 9.74677620 8.53493200 7.04758340 3.68409844 -1.90856413 -3.90369454 +H 11.41355700 10.38896120 6.87841520 0.22468389 -0.46445995 -0.35456525 +H 10.14535040 11.52360800 7.15917660 -0.45426961 0.14336608 -0.10253098 +H 11.76480940 11.89245400 7.70249860 -0.00236156 -0.08132580 0.17107267 +H 8.88397680 8.39985540 12.87436560 -1.77644386 -0.36752755 0.21502738 +H 10.38332160 7.67952640 12.83261620 1.98125319 -3.80037488 0.16162949 +H 10.22234140 9.14235980 13.53347380 1.03007561 1.99388444 2.26027331 +O 7.99002340 11.84424560 10.79966200 -1.16558181 3.87832933 1.75147722 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2,4-trimethylbenzene perturbation=5.0 energy=-138.10862206 stress="-0.0011885926091276542 0.00014736585026568877 -0.000897660477208731 0.00014736585026568877 -0.0005761424102787657 -0.00039986344307040836 -0.000897660477208731 -0.00039986344307040836 -0.0016800722561136502" free_energy=-138.10862206 pbc="T T T" +C 10.47872780 9.02366200 10.58583080 1.27294838 0.07819923 1.20111310 +C 9.25615200 8.96589580 9.90105980 -0.01098601 -2.20887704 2.29426341 +C 11.17199900 10.85320420 9.22763980 -0.69980850 3.66351375 -3.57259145 +C 11.46662720 10.00841780 10.22890840 -6.85703362 -2.48684562 -1.86863213 +C 9.01811980 9.83630180 8.89334300 0.49220038 1.55019958 -1.37132819 +C 9.90937380 10.82464900 8.47518280 2.48947823 -3.06926019 4.47156006 +C 10.81853840 8.08803900 11.77979640 1.38215417 0.88767326 -3.97652442 +C 8.17805440 7.91936500 10.33027180 4.93916881 1.58267816 3.33915476 +C 12.21522960 11.96924140 8.81904240 -6.01376276 -2.86778863 -4.95630535 +H 7.75152160 11.43978540 10.62079640 -2.40865231 -3.52884292 -4.63837114 +H 8.95587240 11.83081800 11.20701540 1.27135667 0.16905890 0.30634385 +H 12.30132400 10.07208560 10.69746600 5.57218045 0.29784759 3.25363792 +H 8.09624600 9.74275840 8.40353500 -1.57721496 -0.02025511 -0.94790520 +H 9.68650480 11.45468920 7.71809740 -0.52960297 2.19907982 -2.43546901 +H 11.82628760 8.25716620 12.09321760 0.89091690 0.34797825 0.43827729 +H 10.18089220 8.18470060 12.55393140 -2.40078965 0.36625226 2.83947758 +H 10.80632020 7.08594920 11.41796220 -0.22006256 -1.29607801 -0.24426566 +H 8.59826900 6.94695800 10.28693800 0.45427733 -1.36922988 -0.36820588 +H 7.97069560 8.04351740 11.42127100 -0.19679686 0.17082115 -0.50092128 +H 7.35945400 7.99170340 9.79507940 -4.33429479 0.36008042 -2.77047445 +H 12.67210240 12.32570260 9.56701700 3.57743948 2.91143692 5.92814642 +H 12.87908840 11.53557020 8.14432560 1.64526905 -0.94757567 -1.28259071 +H 11.71254400 12.75829260 8.21498360 0.09363714 -0.14322684 0.52816578 +O 8.01410700 11.95449380 11.28976840 1.16797799 3.35316061 4.33344471 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2,4-trimethylbenzene perturbation=5.0 energy=-138.31713277 stress="-0.0016116830731874327 -0.00020913598142050733 -0.0006091062167120595 -0.00020913598142050733 -0.0011792543128338725 -0.0005230318737153801 -0.0006091062167120595 -0.0005230318737153801 -0.0020668688626516753" free_energy=-138.31713277 pbc="T T T" +C 10.99892860 9.89008880 10.66255000 -0.82929241 -0.18222735 -0.87797607 +C 11.03910100 10.75973520 9.50272520 -0.46553706 -3.12447121 3.71685817 +C 9.11951840 8.62900560 9.72905240 -0.51066816 0.79328701 -1.16418888 +C 10.03497920 8.84217940 10.75375140 0.93893218 4.35820344 -4.87293617 +C 10.14619080 10.50224280 8.56064220 -2.54530667 0.16184339 -4.03167070 +C 9.19399420 9.51171880 8.57993840 -0.39563946 -2.42778754 2.82822599 +C 11.96129020 10.09063540 11.76007920 0.35079433 0.08420051 -0.57388520 +C 11.96424920 11.79385020 9.39459740 1.82539777 1.27381221 -0.09324137 +C 8.04233580 7.55173700 9.87773280 4.53353731 0.45700960 -2.81378167 +H 7.68651620 11.24561740 10.25957900 -3.63427833 -5.99717545 -7.64616627 +H 8.85290740 11.55842540 10.93286980 3.34235606 -0.50924742 0.42609581 +H 10.04047160 8.27259160 11.53760160 0.01367584 -3.40236496 4.78378222 +H 10.09164200 11.10279920 7.63545120 0.38527624 0.18739733 0.27708558 +H 8.47823280 9.29660300 7.81780060 -0.37648497 0.27959774 -0.91162509 +H 11.83436220 9.39521740 12.54267020 -0.28987331 -1.10547299 1.14706871 +H 12.98742980 9.99659620 11.43035720 0.68733046 -0.05415995 -0.33911318 +H 11.89519120 11.06180380 12.19691320 -0.14357680 1.20090703 0.43793391 +H 11.91222960 12.51424040 10.14308860 -0.34735622 1.52126580 1.94969857 +H 12.97515100 11.49765900 9.43356500 1.71708145 -0.85409932 0.13595907 +H 11.90217720 12.34643360 8.51809640 -0.43579442 1.04300032 -2.14843153 +H 8.48827520 6.67268980 10.24118380 0.71281789 -1.51194771 0.77568357 +H 7.32484880 7.82695520 10.48112240 -4.00386191 1.62812789 3.41761071 +H 7.64242460 7.30567200 8.93949700 -0.81145502 -0.32056402 -1.65367598 +O 7.95615120 11.74425840 10.88565800 0.28192520 6.50086565 7.23068981 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2,4-trimethylbenzene perturbation=5.0 energy=-137.98684302 stress="-0.0019146661236813373 0.0005325639938335568 -0.00024703813228929127 0.0005325639938335568 -0.0011778811433771235 0.0004243051366337851 -0.00024703813228929127 0.0004243051366337851 -0.001212658382837888" free_energy=-137.98684302 pbc="T T T" +C 10.78968820 10.59925340 9.35365620 -0.67754001 -2.86567009 3.19082860 +C 11.06578900 10.20250380 10.76599300 1.54109194 3.63635939 -2.70540854 +C 9.16515600 8.63615440 9.33183280 1.77609357 1.29493213 2.03302159 +C 9.85246360 9.77452520 8.75300760 -0.72587082 -1.60066126 1.24552630 +C 10.44551840 9.14004360 11.33627140 -0.30013181 0.43399092 -1.46734533 +C 9.51836960 8.36100860 10.68550380 -0.08556990 1.27230217 -2.85358096 +C 11.43958900 11.72458840 8.68745740 -3.24073191 -0.46965793 -0.06239873 +C 12.08643620 11.13457240 11.48970260 0.53433047 -5.89372313 -1.32693517 +C 8.16746680 7.78959220 8.62868440 4.32856008 2.61888404 -2.89211912 +H 7.64135420 11.22004420 10.31316400 -0.40800891 -0.77496005 -0.66309695 +H 8.86284980 11.52721820 11.01705440 11.93346918 -4.78424974 2.07809134 +H 9.57563580 9.96726700 7.77825340 -0.55287116 0.63999615 -2.51033218 +H 10.70243920 8.95049940 12.30139220 0.60662668 -0.80577851 3.06411336 +H 9.06898400 7.57293940 11.17468880 -1.05407461 -1.88242999 1.18271513 +H 11.03247540 11.81245520 7.70947820 -0.23567251 0.14605650 -1.30553016 +H 11.18310780 12.61099460 9.18669080 -0.25178206 1.73423727 0.93296682 +H 12.43627560 11.63499160 8.65566060 4.09112852 -0.32275451 -0.16559844 +H 13.06288600 11.05687080 11.00166220 0.17488429 0.11137534 -0.23739497 +H 11.81493680 12.07754240 11.54173400 -1.55377316 4.86581772 0.15308322 +H 12.22745440 10.73300700 12.45711860 0.24091416 -0.31104720 1.56898130 +H 7.56508820 8.38981240 8.03309860 -1.57428922 1.28441812 -1.28795944 +H 8.68461620 7.14642780 7.92759920 0.29427158 -0.57945709 -0.39139328 +H 7.63383440 7.24915760 9.22718680 -3.30208319 -3.33999062 3.81811640 +O 8.10507420 11.82054760 10.87981980 -11.55897119 5.59201037 -1.39835081 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2,4-trimethylbenzene perturbation=5.0 energy=-137.25017868 stress="-0.001975830609998126 0.0008357462296081958 -0.0007144579974138143 0.0008357462296081958 -0.001393446147582183 0.0004894879626993993 -0.0007144579974138143 0.0004894879626993993 -0.0013261814099740483" free_energy=-137.25017868 pbc="T T T" +C 9.16358540 9.58290020 9.68521720 3.68512163 1.16089056 0.01814819 +C 9.87435080 8.54479800 10.44183660 1.46743541 3.50241966 -1.85251370 +C 11.32681380 10.74888520 9.31071360 -0.84788408 3.64641391 -2.39448180 +C 9.92770220 10.72983560 9.11768560 4.79230574 -10.12801735 7.03392463 +C 11.33282360 8.74433740 10.53850680 -4.41564911 -2.29386830 0.68804136 +C 11.96674600 9.80174820 9.97795820 2.37909466 -2.28628203 1.82244542 +C 7.72671760 9.56778020 9.47110880 1.41526689 -3.70879590 1.75410526 +C 9.11636580 7.43144160 11.02838480 2.36585561 1.18599486 -1.76569694 +C 12.18990040 11.90595600 8.74246860 -5.93148928 0.42327047 1.85702413 +H 7.54692640 12.23145720 11.14481180 -9.28946712 -2.65956504 -3.52165866 +H 8.95331380 11.86163360 11.04762120 0.76365052 -0.75520638 -0.50550813 +H 9.49757000 11.36692180 8.63681460 -5.09502582 7.51004024 -5.65516817 +H 11.78648240 7.93427360 11.09031940 0.80683928 -0.07221815 0.19823547 +H 13.04392900 9.78009220 10.16051780 0.16139743 0.52850493 -0.34207600 +H 7.40052860 10.34142600 8.96273800 -1.74261594 4.03732172 -2.66480245 +H 7.45267180 8.65856160 8.97209560 -0.42861638 -0.82444451 -0.65861168 +H 7.24319060 9.50187520 10.40450400 -1.05727744 0.05002661 1.55520441 +H 8.45615060 7.73977760 11.71218360 -2.81293385 1.34019801 2.93587657 +H 8.61018460 6.92061240 10.29981340 -1.66083404 -1.46214124 -2.19574172 +H 9.75344720 6.75489680 11.45085080 1.92700936 -2.03646224 1.48236030 +H 11.74270880 12.21238300 7.83680780 -0.42715715 0.52105670 -1.52205446 +H 12.08406380 12.76432900 9.40625120 0.18250464 0.31167468 0.31453317 +H 13.13150940 11.68503980 8.61053520 5.21301319 -1.40450614 -0.62471691 +O 8.31037480 12.44706260 11.43267020 8.54945586 3.41369492 4.04313173 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2,4-trimethylbenzene perturbation=5.0 energy=-138.43410244 stress="-0.000929667260564735 -3.613632807292553e-05 0.00011062131209448243 -3.613632807292553e-05 -0.001609479670669777 -0.0006049743127046883 0.00011062131209448243 -0.0006049743127046883 -0.00043742617443141764" free_energy=-138.43410244 pbc="T T T" +C 10.38754340 10.63844000 9.38405900 -0.13840782 -0.04401610 -3.76068738 +C 10.39344880 9.37443640 8.64651120 -0.01257683 -1.42084953 2.60315006 +C 10.39975100 9.54389080 11.56955060 0.26570241 0.70199787 -3.01336773 +C 10.39792360 10.72864560 10.73223780 -0.04625384 -5.25353773 0.37297850 +C 10.40994260 8.14640020 9.42747540 -0.11962887 9.18115883 4.05336427 +C 10.41257020 8.32411700 10.87821300 -0.04924578 0.12645034 -1.82495209 +C 10.35872560 11.94952820 8.54229480 -0.73616682 -4.48945572 -1.57355595 +C 10.39977500 9.24324520 7.16491280 -1.13941387 2.67450800 2.90684646 +C 10.40888780 9.67601460 13.02650480 -1.84099961 -2.40215175 -1.59039371 +H 6.65365000 11.22429420 10.31375680 -0.61678752 -0.27921208 -0.36036022 +H 8.10258780 11.14842660 10.64285480 2.81050569 -1.77812537 -0.57368191 +H 10.41337140 11.61578200 11.17387520 0.05726030 4.08470370 1.97410347 +H 10.41499900 7.28330440 9.00422020 0.05291188 -5.70155345 -2.63118828 +H 10.42791840 7.42236440 11.42928200 0.02960561 -1.13055538 0.93017699 +H 10.33263000 12.75421380 9.13156540 -0.16232803 3.42758771 2.39811901 +H 11.20534200 11.97738740 7.89535920 1.13320018 0.14808962 -0.59808499 +H 9.50303100 11.94382900 7.84334120 -0.12070115 0.07567353 0.26512749 +H 9.55953200 9.70599560 6.74497680 -1.73835310 0.79385890 -0.83418870 +H 11.19358700 9.74305620 6.77519340 2.78296810 1.63308154 -1.39247891 +H 10.43800420 8.29817740 6.87571220 0.12494491 -4.51666559 -1.29273305 +H 10.93331580 10.46060280 13.34712560 2.28792888 3.35697455 1.38218207 +H 9.40855680 9.76419140 13.36388580 -1.45931265 0.32732996 0.62759211 +H 10.76251660 8.78568560 13.44685080 0.84440268 -1.55740500 0.99381451 +O 7.35012460 11.64882080 10.81392480 -2.20925476 2.04211313 0.93821798 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=5.0 energy=-66.25372341 stress="-0.0007174115793963282 -2.0618226212479258e-05 -0.00010360428921819904 -2.0618226212479258e-05 -0.0011950707213814814 -0.0003171136523926489 -0.00010360428921819904 -0.0003171136523926489 1.610452909187776e-05" free_energy=-66.25372341 pbc="T T T" +C 11.04530800 10.82436640 9.56127760 -2.41923013 -8.14856711 -1.21058681 +C 11.09083000 9.88633760 10.82314500 0.92966987 7.88273250 1.32459626 +H 7.61120660 8.35974540 9.07189380 -6.83327343 1.21105383 2.60819307 +H 8.82597100 7.53296000 9.32944520 -0.11125965 -0.00930301 0.01223374 +H 11.72003480 10.35383260 8.82162800 0.19881669 0.32418821 -0.13676092 +H 11.29113860 11.74628320 9.73755660 1.18981054 5.53352234 1.17488726 +H 12.08462540 10.01498100 11.28546020 -0.04843625 -0.22695612 0.11097031 +H 10.91937400 8.95335100 10.62090820 -1.12740653 -5.72965917 -1.42620891 +H 9.40616880 9.89664840 8.84241500 -0.67455830 -3.41074545 -0.66793435 +H 9.43009000 10.68717040 11.31027100 -5.21706052 1.97207287 -3.57504906 +O 8.41419380 8.21143560 8.77081620 6.94504493 -1.25690855 -2.62028469 +O 9.67532340 10.75378040 9.03621960 1.55895802 4.42654951 0.99598302 +O 10.12542180 10.41946920 11.77861480 5.60892476 -2.56797986 3.40996109 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=5.0 energy=-66.32610108 stress="-0.00109280362556143 0.00014059934284119097 0.0001595274744880362 0.00014059934284119097 -0.0016804382956578468 -0.0004678303691797324 0.0001595274744880362 -0.0004678303691797324 -0.0003723206432148183" free_energy=-66.32610108 pbc="T T T" +C 10.29891000 9.88343580 10.74562960 0.87149960 2.94340706 -1.12092269 +C 9.88815220 10.82568740 9.57630760 -1.28776157 -5.76168456 -0.06625878 +H 7.35018800 7.54353480 9.22286000 -3.50315425 -0.40410827 0.89459453 +H 8.63094440 6.91452620 9.10165020 4.18225736 -7.59036952 1.06778050 +H 10.03656460 8.91602380 10.56369820 -0.79757261 -3.09503616 -0.81853558 +H 9.77923680 10.20265120 11.59823860 -0.74198488 0.61041692 1.74004026 +H 8.82660600 10.65936120 9.39467440 -0.60532285 0.06606350 0.02009546 +H 10.35378500 10.39375560 8.69664900 0.62625073 -0.24381548 -1.01250243 +H 12.15981040 9.62647480 10.36384940 2.38697086 -2.02625899 -3.31235190 +H 10.97531280 12.14720140 10.15447060 3.35616822 0.58977236 1.51593412 +O 8.22376240 7.66099200 8.99275000 -0.67847473 7.98681979 -1.97050915 +O 11.68898480 10.02479040 11.02145080 -1.84386171 2.11194303 3.50684306 +O 10.14583120 12.07620320 9.77623660 -1.96501417 4.81285031 -0.44420741 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=5.0 energy=-66.53023223 stress="-0.0010621995527248678 -0.0006328355169068261 -0.0007742187433621552 -0.0006328355169068261 -0.0010399364391973532 -0.0004555158467083282 -0.0007742187433621552 -0.0004555158467083282 -0.0003271113516425617" free_energy=-66.53023223 pbc="T T T" +C 9.81058900 11.30977360 10.09936000 -1.11719858 -4.74519564 -1.97364424 +C 10.92916480 10.60927420 9.27063820 -2.39786606 1.37180463 1.95737590 +H 7.56793140 7.71873040 9.51092440 -5.64177383 -3.05191344 -0.13256113 +H 9.01225900 7.49797380 9.51420560 1.02886804 -0.81784400 -0.03082747 +H 9.03177940 11.58781220 9.42622480 -0.99403233 0.58020926 -0.71503818 +H 10.16493660 12.10076800 10.59476700 1.46975068 3.19688384 2.24851843 +H 11.39841380 11.30001620 8.65478880 1.06021169 1.70547753 -1.49304593 +H 10.52250800 9.85594860 8.68400980 -1.36510654 -1.67972745 -1.66396985 +H 8.87959120 9.70555440 10.67491900 -4.05282585 -6.62638293 -4.38181810 +H 11.40806360 9.76503980 10.95065680 0.04416059 0.33508291 -0.82566348 +O 8.33151960 8.15655240 9.53065960 4.61089383 3.84331158 0.17229071 +O 9.26916380 10.35752900 11.07547560 4.62658666 7.46897382 4.10787424 +O 11.83548860 10.08828180 10.11227180 2.72833169 -1.58068011 2.73050909 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=5.0 energy=-66.08325254 stress="-0.0001654708579305216 -8.978950143971544e-05 -0.0003287399174112328 -8.978950143971544e-05 -0.00047683368992023685 0.00029556258895074253 -0.0003287399174112328 0.00029556258895074253 -0.0018607187380573716" free_energy=-66.08325254 pbc="T T T" +C 10.92204240 9.82737660 10.12626520 -1.16129377 -0.05992946 -5.35936500 +C 10.57487120 11.14070000 9.38161700 -3.64279805 -2.67861048 0.72738611 +H 7.59446660 7.87300300 9.35734540 0.01817514 0.00539457 0.00852181 +H 8.61803700 6.79095560 9.41396860 1.33032401 -5.33679247 3.06177639 +H 11.77017760 9.40923260 9.61303680 1.18545715 -0.50068412 -0.43582732 +H 10.12408780 9.11260640 9.91240440 -0.43803652 -0.15794939 0.16069213 +H 10.34100880 10.96838980 8.32016240 -0.09404772 -0.08960910 0.10458329 +H 11.35034960 11.77728260 9.44850700 3.07097481 2.75770887 0.26889062 +H 11.88520560 10.44765400 11.61676280 0.31604667 0.19524253 0.24716644 +H 9.46926020 11.57011400 10.84235580 1.19295083 -1.91470835 12.36902347 +O 8.42649980 7.53797840 8.98701440 -1.34291498 5.33680118 -3.08315019 +O 11.06960480 9.97129520 11.41648940 0.32689448 0.45503894 4.87022244 +O 9.39085580 11.69698260 10.02796280 -0.76173205 1.98809727 -12.93992020 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=5.0 energy=-65.25088026 stress="-0.0013533989086155064 0.00039833295637614136 -0.00017118602059181914 0.00039833295637614136 -0.001251197704407297 0.0011299776981491703 -0.00017118602059181914 0.0011299776981491703 -0.0007383469366874936" free_energy=-65.25088026 pbc="T T T" +C 10.37411640 9.98765440 9.51206860 2.32735369 1.95200909 2.95470027 +C 9.60625340 10.90491480 10.48038340 2.36653738 -3.61622530 1.76891726 +H 7.29979380 7.28652120 9.46905160 0.19085059 0.29407814 -0.15509803 +H 8.76098320 7.19573940 9.45996800 5.37767119 -4.43542044 1.95454191 +H 9.83401220 9.79989600 8.68036960 -1.96838914 -0.68582763 -3.11649845 +H 10.60956480 9.05322760 10.01366700 0.24419618 -0.28156930 0.14883501 +H 8.70252700 10.40589540 10.75937660 -0.86764976 -0.45976547 0.49204902 +H 9.37015120 11.76426280 10.02539980 -0.91937090 3.78374489 -1.87449214 +H 11.54771040 11.24896180 8.67329200 -2.20530184 11.26256889 -9.21618591 +H 11.17354260 11.29797320 11.44634920 11.42468714 2.30313115 -3.47618673 +O 8.12714340 7.74367980 9.21549400 -5.58282671 4.14810656 -1.80993627 +O 11.66132940 10.62337800 9.17954680 1.57516512 -11.89764754 9.41346354 +O 10.39179800 11.14112420 11.68114740 -11.96292292 -2.36718303 2.91589052 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=5.0 energy=-66.69118831 stress="-0.0005285591731934977 -0.0005449523096673562 0.0001043249026543279 -0.0005449523096673562 -0.0005969576247607671 0.00017050909147806235 0.0001043249026543279 0.00017050909147806235 -0.0007464112098969907" free_energy=-66.69118831 pbc="T T T" +C 9.54224560 11.17765920 10.48776380 1.60345261 -4.97296730 -3.39506318 +C 10.69152320 10.23947140 11.02663640 -0.55132007 1.92149330 -6.04298519 +H 8.44702460 7.10708720 9.48448840 -0.18192279 -1.86423094 -0.31060743 +H 9.33755360 8.23229980 9.79254240 5.18183872 1.30721838 0.92815567 +H 9.34662120 11.91155000 11.12293080 -0.98653944 3.62294917 2.92448146 +H 8.68389480 10.51795220 10.30906620 -0.32676535 0.17392443 0.28784642 +H 10.43894700 9.82694060 11.87718700 -1.33735657 -2.48974347 4.55366837 +H 11.54554580 10.83092420 11.11980720 1.89170918 1.22546952 0.52171143 +H 10.46418440 12.34509780 9.20701480 1.13916959 1.41042218 0.06292750 +H 11.04696860 9.57274960 9.23846280 0.23749990 2.60437269 -5.02087822 +O 8.47839640 8.03072020 9.63532620 -5.03170747 0.49546877 -0.62462629 +O 9.87053100 11.61710580 9.14482220 -1.01064744 -1.08673677 0.32714910 +O 11.00358520 9.20207740 10.04686920 -0.62741088 -2.34763996 5.78822036 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=5.0 energy=-66.71741254 stress="-0.0014934174603080067 -0.0005278111158417423 0.0001484197665306489 -0.0005278111158417423 -0.0009981232713291632 -0.00011015379809491726 0.0001484197665306489 -0.00011015379809491726 -0.00029014276201826355" free_energy=-66.71741254 pbc="T T T" +C 10.65400760 10.77811520 10.84188680 3.57409284 1.63842323 -4.71013190 +C 10.67391340 10.95076940 9.25968360 0.91391897 -0.02696193 2.51781993 +H 8.83683900 8.81313140 10.33841780 1.65474989 2.39637427 4.48686727 +H 8.68233640 7.45582420 9.71830400 0.05026242 -0.57438257 0.07478536 +H 10.89084640 11.68324060 11.28039740 0.63773809 2.73954316 0.98537993 +H 11.46681280 10.16561100 11.04289000 1.88266306 -1.68527217 0.60006301 +H 11.50986140 11.59773200 9.02419880 0.81718022 -0.03609460 -0.32435721 +H 9.84575940 11.54852420 9.06328040 -2.31506968 1.30514226 -0.81433478 +H 8.82243820 10.84556960 11.29949460 -0.28048730 0.30560278 -0.01382403 +H 9.97368580 9.27524820 8.71902940 -4.40464790 -2.92939938 0.97796381 +O 8.56089720 8.39852800 9.59193160 -1.86731745 -2.04749293 -4.53386516 +O 9.58511980 10.25466380 11.32587580 -5.45764641 -3.14852166 2.54740685 +O 10.69974160 9.77394820 8.55515980 4.79456323 2.06303954 -1.79377308 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=5.0 energy=-66.80851478 stress="-0.0010789964524240798 -0.0003786439410762871 -0.0003512333613500198 -0.0003786439410762871 -0.00010376671825169103 4.78251392544599e-05 -0.0003512333613500198 4.78251392544599e-05 -0.0006346293016635685" free_energy=-66.80851478 pbc="T T T" +C 10.11276180 11.54027280 10.39886580 -0.23981919 -1.75333089 -1.28581561 +C 9.44521300 10.14712880 10.25214080 4.88226792 0.96150427 -0.62101700 +H 8.25728600 6.83815620 9.45419220 -0.46607248 -0.91362192 0.80041950 +H 9.13968840 7.83199860 8.94595980 7.31714390 4.23946460 1.80170242 +H 9.44614680 12.14455740 10.91871360 -1.39237841 1.57778663 1.40523724 +H 10.20275080 11.96410760 9.40316940 0.38241650 0.19534558 -0.41920649 +H 8.53210540 10.16699320 9.79603600 -2.53043158 0.06234951 -1.65659407 +H 9.36042900 9.74334000 11.20039920 -0.45457563 -1.09581829 2.45694373 +H 11.31017420 11.35284340 11.90900500 -0.23328095 -0.30699457 2.30001710 +H 11.22227600 9.42638140 9.77578540 3.97425944 0.86244122 1.58006831 +O 8.40913100 7.42808720 8.72787220 -6.86249861 -3.36297728 -2.64560877 +O 11.39168580 11.48190220 10.98974340 0.69170383 0.18246205 -2.20643126 +O 10.37277100 9.29547460 9.49455420 -5.06873475 -0.64861091 -1.50971511 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=5.0 energy=-65.62943669 stress="-0.0006881677810586612 7.165614484043281e-05 9.082115424162356e-05 7.165614484043281e-05 -0.0012446420414025806 -0.0005925920261687044 9.082115424162356e-05 -0.0005925920261687044 -0.0013946268226559808" free_energy=-65.62943669 pbc="T T T" +C 10.73174960 9.97186280 10.83082580 -0.63428276 0.53511183 -4.13592375 +C 9.52440240 10.57532220 10.04676680 2.21554039 2.79539915 4.64612438 +H 7.63906000 7.47507200 9.22575440 -4.38258320 0.69482552 -0.22657992 +H 8.70301760 6.66508060 9.45410540 2.41988074 -8.44271233 2.30378951 +H 10.54943720 8.95383300 10.92391800 -0.24912051 -2.53739434 0.16495424 +H 10.79389440 10.35534300 11.77261000 0.45028124 1.57149573 2.69828680 +H 8.64377260 10.41737860 10.63058720 -1.01353292 -0.28434738 0.39654051 +H 9.44495640 10.17082440 9.13635100 -0.35449276 -1.59227686 -3.93173100 +H 11.96729520 9.80275260 9.39055040 -0.06212955 -6.39498496 -10.93856140 +H 10.56243000 12.18167540 9.81220120 4.54502816 0.79996310 -1.17373524 +O 8.54418580 7.47716920 9.23199320 1.98988450 7.76141417 -2.07824518 +O 11.96172040 10.21182280 10.10842620 -0.13972311 6.56383826 11.52817978 +O 9.70076360 12.03278140 10.02743020 -4.78475022 -1.47033189 0.74690127 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,2-ethanediol perturbation=5.0 energy=-65.78785497 stress="-0.0011068954801715205 0.0002207476974813188 0.00029498503714528803 0.0002207476974813188 -0.000111204818299643 -0.0006987538736153802 0.00029498503714528803 -0.0006987538736153802 -0.0012643217006802552" free_energy=-65.78785497 pbc="T T T" +C 10.12777720 9.86609000 10.57603780 0.13933651 -0.67062725 1.65337863 +C 11.18605480 10.27511140 9.60011140 -1.04235637 5.30138751 4.26400050 +H 7.47785200 7.50675380 9.28605160 -5.58613824 -0.10698969 3.19823921 +H 8.87391060 7.16869420 9.38351940 2.05958986 -1.12525179 1.59204951 +H 10.37144500 8.88018840 11.04058300 0.06461214 0.14533723 -0.15985352 +H 9.19244700 9.74354560 10.08333880 -1.08019822 -0.01304527 -0.57790917 +H 11.29441700 9.62163100 8.86378380 0.36228985 -2.70027687 -3.74470046 +H 12.11705320 10.38781800 10.16765520 0.53890873 -0.12513201 -0.08656829 +H 10.58225320 10.84851840 12.20454320 3.74315402 0.07459704 2.84789953 +H 10.50434360 12.08830480 9.72021520 -5.28040696 7.67180502 10.82773367 +O 8.22999720 7.53033940 8.82972580 3.52127323 1.22225553 -4.79403853 +O 9.86920980 10.82534740 11.65528700 -3.38870104 -0.41056980 -3.65840629 +O 10.80921100 11.62606800 9.12126940 5.94863650 -9.26348966 -11.36182478 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=5.0 energy=-90.57278668 stress="-0.0012001116637439828 -0.0006915309371115249 -0.00045585208928795775 -0.0006915309371115249 -0.0009615101793401479 0.0002528075274233836 -0.00045585208928795775 0.0002528075274233836 -0.0015725860415700809" free_energy=-90.57278668 pbc="T T T" +C 11.02791000 11.22176620 9.43740780 0.47738541 -2.01641678 4.90285527 +C 9.89384260 11.15530280 10.48423700 3.63803886 -2.44221978 -1.33027246 +C 11.38058760 8.89620880 9.59630520 2.48870551 0.98603393 7.89597412 +C 10.24215400 8.84148740 10.67887400 1.19040919 -0.24615852 -1.96298829 +H 6.20864280 9.31008540 9.88194180 -8.22313129 -6.47338540 8.04907025 +H 7.51430180 9.66608200 9.75017120 3.70981229 0.13667032 1.18114033 +H 11.52421140 12.10463960 9.55850180 1.61479882 2.72731147 0.17445090 +H 10.66780580 11.13002920 8.51833280 -1.70427444 -0.55423299 -4.43503819 +H 11.04979980 8.72637720 8.70870780 -2.23214659 -1.10234083 -6.07227018 +H 12.19796040 8.19453040 9.90415280 -0.57603159 0.04517742 -0.39943291 +H 10.26754140 11.32698300 11.44227960 1.07843290 0.62634955 2.08539197 +H 9.17452760 11.80635920 10.28611440 -3.46501016 3.11308618 -1.03134978 +H 9.76706700 7.87702500 10.59825180 -0.87568802 -0.46038854 -0.12099948 +H 10.65866500 8.89298500 11.65765240 0.72488040 0.26614472 1.23631703 +O 6.68917420 9.72251880 9.35534760 4.56823388 6.37680606 -9.23053153 +O 9.33233600 9.89035740 10.46284780 -1.95808523 -1.60716979 -0.20028444 +O 12.01089100 10.17935680 9.73023380 -0.45632994 0.62473299 -0.74203259 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=5.0 energy=-90.60110915 stress="-0.0020523934485812715 0.000299437473853819 0.0003112743835638923 0.000299437473853819 -0.0012745208259126784 -0.00017670327748175316 0.0003112743835638923 -0.00017670327748175316 -0.000528574414958783" free_energy=-90.60110915 pbc="T T T" +C 11.28219180 10.79849740 9.21677860 -7.27760980 -2.10360189 2.21810960 +C 10.75935100 10.99425560 10.68788300 2.15667980 0.61441201 -3.18053467 +C 10.35942220 8.52662920 9.34511860 -0.18699281 7.55131190 1.10978713 +C 9.94035180 8.81614780 10.72891680 0.94779608 1.72107980 0.98427181 +H 6.55118500 10.80590280 10.13230700 -7.68524328 3.82630434 5.67621444 +H 7.93470740 10.54412620 10.16235000 2.36861870 0.03977150 1.17736030 +H 12.10432240 11.27654940 9.01190840 4.82913924 2.83381329 -1.10281871 +H 10.43393280 11.09093320 8.54624960 0.27303898 0.50232142 -0.01038009 +H 9.55733640 8.82026380 8.72045940 -1.25007225 0.19551875 -1.26528388 +H 10.60212420 7.59622280 9.21191840 1.99211361 -5.38623600 -0.95955622 +H 11.55248780 10.79812640 11.31576760 2.40653247 -0.68381111 1.84191970 +H 10.52851020 11.98252880 10.79869680 -0.90317990 3.12902991 0.46151058 +H 9.06853560 8.33445680 11.00042960 -2.34169256 -1.06931750 0.46919621 +H 10.67178380 8.51988680 11.45955240 0.95323009 -0.31363872 0.49048878 +O 7.16088260 10.48647900 9.64240220 5.38413054 -3.87102537 -6.84757654 +O 9.69577440 10.26116540 11.00427980 -2.94344386 -3.11687666 -0.18541241 +O 11.47945780 9.45891420 9.04499340 1.27695493 -3.86905566 -0.87729602 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=5.0 energy=-91.03509984 stress="-0.001162275866358716 -0.0006574075893543335 6.761219617966354e-05 -0.0006574075893543335 -0.00031138727373945216 -7.976036994984467e-05 6.761219617966354e-05 -7.976036994984467e-05 -0.0007784067460535498" free_energy=-91.03509984 pbc="T T T" +C 10.58151840 11.03252920 9.16616040 2.41170098 -3.64530006 2.98203249 +C 11.62345400 9.88711340 9.14038840 -4.87879262 -1.53520218 2.07606321 +C 9.60820400 10.10559980 11.20829720 8.16062163 2.34997637 -3.63377413 +C 10.68083540 8.96845620 11.18378500 -2.31763360 2.83175581 -5.73317472 +H 6.62238800 9.02762240 8.94595760 -0.10268386 -2.36454389 -1.54417854 +H 7.61538380 10.10371180 9.39814940 -0.07488474 -0.06788527 -0.07038286 +H 10.32566800 11.32238120 8.26056000 -1.30789262 1.40170225 -4.70169157 +H 10.98054900 11.81230680 9.69081760 1.61013496 2.74422143 1.49898351 +H 10.06022980 10.93317760 11.77623240 -0.17768666 0.17808599 0.29291502 +H 8.77444940 9.82599860 11.57713520 -6.33819191 -1.89858704 2.19182152 +H 11.19230900 9.05977260 8.53819800 0.11140381 0.00529820 -0.08393808 +H 12.48717800 10.18852560 8.75527500 4.10209665 1.22953082 -1.50253582 +H 10.92990060 8.68154520 12.08035580 1.60961262 -1.62791691 5.17804849 +H 10.24042260 8.16744320 10.61401100 -0.44922748 -1.03441915 -0.30829444 +O 6.67928700 9.80337840 9.44291280 0.30291128 2.47870423 1.58680670 +O 11.84906940 9.38775420 10.48518040 0.83904283 0.59827850 -0.13470172 +O 9.45680820 10.62921580 9.81925340 -3.50053127 -1.64369908 1.90600094 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=5.0 energy=-91.02554 stress="-0.00035896536157969136 -0.00021456645636755504 3.830535235831598e-05 -0.00021456645636755504 -0.001129547907830762 -0.00040551106636145474 3.830535235831598e-05 -0.00040551106636145474 -0.0014798206697187628" free_energy=-91.02554 pbc="T T T" +C 11.28929880 11.23692760 10.50507440 -1.41320746 -6.06710360 -4.62759275 +C 9.83930620 11.18235080 9.91057360 3.81902344 -7.11906097 4.06036174 +C 11.39258400 8.84869580 10.47905100 -0.96745407 -1.70394104 -0.92579615 +C 9.96446540 8.76216220 9.98440820 2.08137445 1.24451643 0.45585788 +H 6.37168700 9.44861080 8.77895920 -2.87172916 -3.16942044 -3.05056490 +H 7.75208840 9.89818340 9.04716780 1.68541549 -0.13266545 -0.36392968 +H 11.41548560 12.01198600 11.08055520 0.87215569 4.11584559 3.74728597 +H 11.96593120 11.26318100 9.63610660 0.29973612 0.23954748 -0.05098116 +H 12.08522360 8.83155040 9.65955320 0.67058110 -0.29715940 -1.25942202 +H 11.62294420 8.01548920 11.13358520 0.10099555 -0.60241291 0.30724871 +H 9.20256900 11.14879400 10.72602280 -1.82742223 0.18854508 1.91576697 +H 9.65266840 11.90843580 9.33259260 -1.51609493 5.39492217 -4.92559666 +H 9.84683240 7.96685820 9.35116540 -0.37277776 -2.49590878 -1.75561308 +H 9.29808660 8.68992920 10.77452360 -1.57407661 -0.32100220 2.18346183 +O 6.84338000 9.99479440 9.30345480 1.16944230 3.29969782 3.40849190 +O 9.65690760 9.87255240 9.22080700 -0.43512303 2.93680228 -1.56999090 +O 11.58660980 9.95712620 11.19761700 0.27916111 4.48879794 2.45101229 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=5.0 energy=-90.86947412 stress="-0.0006508578370587593 4.768685861977596e-05 -0.0006188661456718219 4.768685861977596e-05 -0.0010428102734177658 -0.0005344744011883162 -0.0006188661456718219 -0.0005344744011883162 -0.0015647232817242217" free_energy=-90.86947412 pbc="T T T" +C 10.72424260 11.57806700 9.79492500 -0.44392738 -0.33817334 -1.34530542 +C 9.36170540 10.97539560 10.01202620 6.57299287 -4.11274671 4.03652821 +C 11.84211140 9.52696680 9.99498520 -2.94792096 1.03056532 4.78415781 +C 10.49560500 8.81907940 10.30773560 0.47583439 6.02589997 0.18578688 +H 6.50889280 8.13705040 9.45404420 -3.03156800 -7.06151216 -7.00390913 +H 7.65516860 8.92595980 9.86388560 1.97950766 0.46078887 -0.36606027 +H 10.77118820 12.55669100 10.14566640 -0.13876418 2.23042834 0.74050690 +H 10.96185240 11.61342620 8.72901440 -0.14464887 0.01575914 -0.71097850 +H 12.07640940 9.46640260 9.03378600 1.01252011 -0.11122214 -4.65697109 +H 12.57384980 9.07322640 10.59484940 1.50091860 -0.60922229 0.94761012 +H 9.17094800 10.99065860 11.07113220 -0.48738273 0.29005234 1.00664252 +H 8.66793380 11.36803400 9.50698320 -5.64444106 3.18151536 -4.15585373 +H 10.48612460 7.89499800 9.96249800 -0.30154454 -4.53644211 -1.86332155 +H 10.28705040 8.84299900 11.35714580 0.00507701 -0.05050108 1.19597129 +O 6.75165580 8.71010840 10.02235600 1.11953660 6.60966597 7.34801502 +O 9.44662060 9.58360640 9.63911780 -0.59630571 -1.04500283 -0.62002839 +O 11.75491260 10.92581060 10.44587640 1.07011618 -1.97985263 0.47720934 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=5.0 energy=-90.48536403 stress="-0.0015397658772278102 -0.00022883276115771422 0.0006576285637434262 -0.00022883276115771422 -0.0013810389199757321 -0.0009635024565701116 0.0006576285637434262 -0.0009635024565701116 -0.0007094318973600143" free_energy=-90.48536403 pbc="T T T" +C 10.06465160 9.80686900 11.17580360 -2.82681381 -0.98818615 -1.56682161 +C 9.39697700 10.32026280 9.87686340 1.22149203 3.97060549 3.67371766 +C 12.15352040 9.88665300 10.19017320 -2.91957214 -3.43340632 -3.19780134 +C 11.53799240 10.40416880 8.87677760 -1.09618033 0.73837409 3.50481327 +H 5.64124940 8.81335820 9.94116780 -2.82852835 -2.79040789 -0.40186865 +H 6.95525980 9.22988040 9.59117920 12.43424154 -3.93999723 -8.15222166 +H 9.33877200 9.17565440 11.69089920 -0.16226266 -0.42730601 0.25130144 +H 10.27452680 10.59677000 11.80974440 0.55489598 2.26719740 1.51803262 +H 12.47296740 10.62892180 10.75221240 1.49294984 3.93744856 3.06884366 +H 12.94981200 9.23348940 9.96341640 1.29416537 -1.01565774 -0.26130359 +H 9.08565820 9.56977840 9.29425800 -1.34513834 -3.36133990 -2.53194643 +H 8.57281740 11.03025400 10.12975240 0.08922398 -0.58884630 -0.07539431 +H 12.19857020 11.03715000 8.38284660 1.24808560 1.54379336 -1.03425377 +H 11.28109160 9.61393460 8.26962720 -0.62096839 -2.26297770 -1.70842274 +O 6.29811460 9.42995880 10.01530880 -9.66228730 6.70279432 8.56921295 +O 10.32882400 11.14548180 9.20917040 0.98504777 0.43652846 -1.11603226 +O 11.17631040 9.06722460 10.89475040 2.14164920 -0.78861642 -0.53985522 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=5.0 energy=-90.53030508 stress="-0.001324176406306977 -0.0006068898942705132 -0.000616944266423289 -0.0006068898942705132 -0.001731565343036118 0.00030466950625971837 -0.000616944266423289 0.00030466950625971837 -0.0013154582975674887" free_energy=-90.53030508 pbc="T T T" +C 9.53733920 10.50412000 9.16347380 1.77271828 -5.99723307 0.58553342 +C 10.85404640 10.01047060 8.54200340 -0.30688813 0.60171615 3.76071939 +C 10.44193200 10.12682120 11.27698740 4.08910899 -0.30212303 2.42597220 +C 11.81114580 9.78481340 10.61235160 -2.64815356 -1.75721152 5.76132325 +H 6.26833700 8.82479920 10.39323760 -1.89947350 -4.03659989 0.53656709 +H 7.47918080 9.59678520 10.54894300 8.18131658 -0.40056355 2.61006958 +H 8.74371040 10.09803460 8.58401620 -1.18061403 -0.18709451 -0.47055682 +H 9.49547400 11.49305100 9.27393220 -0.17682420 4.33487298 0.69452497 +H 10.45605000 11.15728140 11.48270520 0.00695967 2.27402753 0.54210931 +H 10.31378260 9.61365540 12.23362620 0.17290349 -0.28423603 0.34027542 +H 10.87668120 8.96389540 8.36791800 -0.29995754 -1.52127205 -0.01027034 +H 11.02207060 10.47560980 7.65689320 0.92935084 1.80834799 -2.83285070 +H 12.59204320 10.05862280 11.24245780 1.75720144 0.88588922 1.53473071 +H 11.85241680 8.74378180 10.58457180 0.03884161 -2.88718128 -0.14928178 +O 6.65762340 9.62873280 10.29335360 -6.32350811 4.40956308 -3.11068441 +O 11.95201420 10.32524280 9.48058300 0.39795772 3.46226355 -7.83694056 +O 9.45550120 9.78807860 10.49958620 -4.51093955 -0.40316556 -4.38124075 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=5.0 energy=-89.6038311 stress="-0.0015510612673646125 -9.746890447198317e-05 -8.22334181447569e-05 -9.746890447198317e-05 -0.0020621990029727442 0.0007923883631294591 -8.22334181447569e-05 0.0007923883631294591 -0.00025758648868183515" free_energy=-89.6038311 pbc="T T T" +C 11.80247340 10.27199980 11.05581060 -9.13471563 -5.52509302 -6.33223346 +C 12.02747680 9.56943980 9.66674800 -1.61394953 -2.80016479 3.65483151 +C 9.45556920 10.72320700 10.30227740 10.42487740 -8.97165762 0.17310203 +C 9.84948980 9.95407680 8.99335420 -3.22426234 2.05659985 1.67831479 +H 5.63209800 8.94773700 9.83908920 -4.54273775 -3.23492482 0.26333947 +H 6.94810360 9.14664400 10.40343800 0.77218114 -0.13723594 0.55541150 +H 12.54478160 10.69340300 11.36713900 8.60833472 5.08257154 3.62206574 +H 11.42438200 9.53547000 11.70151020 -0.17639268 -1.65400772 1.54139016 +H 9.16207240 9.97952700 10.97951080 -1.14838452 -1.33393070 1.42971959 +H 8.86812640 11.40489920 10.20978140 -6.71149537 8.52662544 -1.10952257 +H 12.41355360 10.23056860 9.02806420 1.61611453 2.91745203 -3.01893320 +H 12.71603780 8.73295800 9.82196000 0.00456235 -0.27860455 -0.26712594 +H 8.95622400 9.51433900 8.61204960 -1.05948114 -0.72264939 -0.51713662 +H 10.13246920 10.67862000 8.31569320 0.86809224 2.14395457 -2.03532695 +O 6.33256500 9.49155100 9.75884740 3.79508216 3.35613533 -0.80354674 +O 10.77773280 9.01971940 9.13794820 3.28249938 -2.29968616 1.33157868 +O 10.76330220 11.18566280 10.87428360 -1.76032496 2.87461594 -0.16592800 +17 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1,4-dioxane perturbation=5.0 energy=-91.41902057 stress="-0.0015326032836341834 -0.0007070697046086868 -0.0005697857515510191 -0.0007070697046086868 -0.000875599975550461 0.00020455455144287177 -0.0005697857515510191 0.00020455455144287177 -0.0009069098195144505" free_energy=-91.41902057 pbc="T T T" +C 10.07531860 11.07422840 9.21664380 2.31673354 -2.30261084 2.61278745 +C 10.95686000 9.91276980 8.69630720 -2.94708170 1.98147602 3.02826746 +C 10.28420560 10.14294480 11.41469000 0.86336928 -0.04859917 -2.37252721 +C 11.10531340 9.01611120 10.88145780 1.05094283 2.20656670 -1.17277434 +H 6.55518280 8.95314280 9.89188160 -1.41764806 -2.69810115 1.81088996 +H 7.64454680 9.91990380 9.84049520 4.08217559 1.54130409 2.32169061 +H 9.38846780 11.36844040 8.53142760 -2.51037671 0.93215574 -2.05445742 +H 10.72376440 11.87802480 9.49604680 0.65271452 1.07172924 0.19565824 +H 10.90007080 10.93190100 11.72671760 1.39947475 1.53553377 0.68729647 +H 9.70659880 9.85448900 12.20171860 -1.85002050 -1.02879015 2.56129062 +H 10.33956400 9.16703060 8.39203320 -2.43736839 -2.63186274 -1.39736049 +H 11.52263100 10.21341060 7.94606480 2.74970668 1.60930183 -3.88899281 +H 11.83100760 8.69472180 11.59113160 1.08847496 -0.22561905 0.56476923 +H 10.50285500 8.21717220 10.64405420 -1.77179468 -2.30957690 -0.69127837 +O 6.90093280 9.64688480 9.41078060 -2.62386153 1.14931429 -4.12520556 +O 11.78291300 9.44458440 9.64854740 2.39581752 -1.22442991 3.32903799 +O 9.39766960 10.63445740 10.43854200 -1.04125811 0.44220825 -1.40909184 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=5.0 energy=-92.40433065 stress="-0.002110208229297363 -0.0008465268824873868 -0.00027463187534236674 -0.0008465268824873868 -0.0017155802202553274 -0.0002444405035722264 -0.00027463187534236674 -0.0002444405035722264 -0.00018244464199836116" free_energy=-92.40433065 pbc="T T T" +C 10.57099980 10.16557400 9.64332420 -2.73418528 4.00625012 -0.24113603 +C 10.29644280 10.95939240 8.32508620 0.24330110 -5.24509105 -0.51709070 +C 9.76164060 10.85167320 10.80391900 0.20716856 -9.04488300 -1.40400572 +C 11.20054460 10.39500600 7.17906380 -2.37676291 4.70519334 1.25301282 +H 7.65852460 7.67186680 11.52334440 -6.80408362 -1.19791110 3.81219056 +H 8.83003800 8.40080520 11.53893440 2.09932819 2.27282776 1.19567637 +H 10.36391280 9.15698880 9.54668660 -0.83601558 -2.24565210 -0.14276009 +H 11.55077060 10.28191800 9.87945460 3.54513464 0.23031122 0.71755076 +H 10.40584840 11.95439580 8.44830220 0.58022807 3.61412080 0.43490807 +H 9.26483620 10.75475660 8.05281880 -0.57628357 0.10548665 -0.13317374 +H 9.99746280 11.75289520 10.98010820 2.08224046 6.99422397 1.45273086 +H 8.76793000 10.74130800 10.54925980 -2.56811661 0.23562003 -0.66485366 +H 12.16961260 10.64102880 7.37853520 3.13138799 0.55343963 0.67434087 +H 11.11084080 9.42563920 7.03054740 -0.61138233 -4.89900976 -0.54409972 +H 10.95726500 10.91471580 6.27922000 -0.31600760 0.42222471 -1.12702337 +H 10.70556820 9.90072860 12.22782660 3.75490395 -0.40484567 1.08627279 +O 8.38363200 7.74839160 11.05398800 4.72248747 -1.07060631 -5.05281827 +O 9.83176120 9.99053480 11.99089560 -3.54334290 0.96830075 -0.79972180 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=5.0 energy=-92.4954989 stress="-0.0017071955516578712 0.0006892392921378472 2.511143870012961e-05 0.0006892392921378472 -0.0009488269147510957 0.00019441919570918758 2.511143870012961e-05 0.00019441919570918758 -0.0004286745113388688" free_energy=-92.4954989 pbc="T T T" +C 10.62843600 10.82038460 9.68566880 2.18232697 0.24439258 -3.30125971 +C 10.70998320 9.76270780 8.49618300 -0.43827966 -0.75257915 3.32176582 +C 10.36653040 10.28022680 11.01504660 -3.41243077 4.61698349 -0.03770168 +C 11.04040600 10.25347220 7.15719560 0.56874996 0.91464293 0.33611023 +H 6.83255880 7.64139740 11.33007720 -4.14288804 -1.04027969 1.12656233 +H 8.00237540 7.31515560 10.67184440 3.65258277 -5.69830085 -4.61914352 +H 11.59719840 11.37771880 9.64412060 -0.18530952 -0.22061271 0.29492169 +H 9.93057220 11.55620720 9.33069480 -1.00719945 0.63291247 0.19897421 +H 9.75407180 9.23016940 8.53050420 -0.41440115 -0.12430746 -0.29027984 +H 11.41687080 8.99685940 8.86437980 0.24380262 -0.05514904 -0.31874518 +H 9.42656980 9.81074540 10.98980840 -1.53974763 -1.24716138 0.15531990 +H 11.06860400 9.64798060 11.32557380 3.17610936 -2.47833562 1.77955417 +H 10.32282240 10.96624780 6.81580040 -0.74381791 0.82190477 -0.44092344 +H 12.01295980 10.72618040 7.15433580 0.60001583 0.40273987 -0.07897738 +H 11.07917800 9.46562000 6.46325120 0.01587510 -1.32362150 -1.23051812 +H 9.54267500 11.90428880 11.83559940 -8.11060415 5.37176430 -2.21784575 +O 7.66583920 7.94612920 11.15665280 0.49395392 6.75251528 3.48170361 +O 10.21752080 11.41551760 11.98378500 9.06126176 -6.81750829 1.84048268 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=5.0 energy=-92.31554664 stress="-0.002266239066818369 -0.00025006429678143014 -0.000185888482039695 -0.00025006429678143014 -0.0009573483348134997 0.00015158583444984446 -0.000185888482039695 0.00015158583444984446 -0.0006544369805349241" free_energy=-92.31554664 pbc="T T T" +C 10.68303300 10.69403040 9.41963500 -3.98920301 -2.32182753 3.01269478 +C 10.09891200 11.31939540 10.73177040 -3.43146351 0.29233398 -6.26102311 +C 10.65228600 9.18773520 9.50306720 1.52837317 -0.03320342 -1.64768887 +C 10.03795060 12.76643580 10.60203540 1.57887804 2.70687918 -0.33552250 +H 6.93804680 7.96372000 11.45387540 -4.68138956 -0.56951787 1.34162125 +H 8.07644920 7.33498840 10.85891580 1.99572628 -4.92945153 -2.36863984 +H 10.11672180 10.97044800 8.59589760 -1.37992701 0.84606178 -1.80408865 +H 11.60267160 11.00578340 9.27966440 5.04321630 1.73594069 -0.64794230 +H 10.60704980 11.04276600 11.49864900 3.49233647 -1.93326632 5.21631000 +H 9.06821660 10.96491380 10.84156760 -0.15570245 -0.40739228 0.15121379 +H 11.17969940 8.84696620 10.36557740 0.72966604 -0.38536153 1.10222030 +H 9.66723400 8.80810800 9.59253760 -1.29676691 -0.41767009 -0.18120017 +H 11.04055600 13.26105800 10.47006440 -0.26421751 -0.50892255 -0.00769179 +H 9.45742800 13.20080360 9.79944460 -0.50836627 -0.33322098 -0.75122670 +H 9.66484560 13.26977880 11.45955180 -0.61550722 0.41841770 1.38449598 +H 12.04846420 8.82159360 8.20322920 9.30749690 3.37790405 -1.13134019 +O 7.79269840 8.09407140 11.21756880 2.68452368 5.49770901 1.03383442 +O 11.25642700 8.54222180 8.31319280 -10.03767344 -3.03541229 1.89397359 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=5.0 energy=-93.04221883 stress="-0.000798729018627807 4.689682087763991e-05 0.0007550381801202227 4.689682087763991e-05 -0.0011687473126807968 -0.0007877466713812132 0.0007550381801202227 -0.0007877466713812132 -0.0013516253213822955" free_energy=-93.04221883 pbc="T T T" +C 10.51840200 10.16154480 9.71354820 -1.98654407 -0.08225891 -0.07778992 +C 9.25501940 10.79454780 9.01829300 3.63447274 0.92796730 0.92039722 +C 11.51982120 11.13131600 10.24119620 1.00044320 -2.76445225 -0.01237965 +C 8.33153480 9.87616460 8.44207280 -1.20681397 -0.33129462 -1.66115590 +H 7.07395360 7.81745460 11.54625080 -4.41704734 0.16871949 0.74848565 +H 8.15316600 7.30256460 10.93100380 2.19603660 -4.01121059 -3.96392873 +H 10.14664260 9.49483940 10.49712700 0.05360661 -0.07389885 0.41084581 +H 10.96217840 9.52372340 8.99419000 0.84774247 -0.94445550 -1.11678875 +H 9.65083400 11.49526100 8.30054900 0.22343125 0.50360600 -0.86668350 +H 8.81820860 11.41646980 9.73415920 -1.17181213 1.17929970 1.54010774 +H 11.83246420 11.77916080 9.49047640 0.81485340 1.49341436 -1.76386928 +H 11.08219180 11.69366380 10.98264240 -0.88351723 1.50252873 2.19275518 +H 8.76269380 9.24218680 7.71157240 0.79634547 -0.85673308 -1.12128146 +H 7.90565460 9.24344460 9.13854700 -1.01633139 -1.56830567 1.93444108 +H 7.50019020 10.35438540 7.94861820 -0.56541018 0.53616454 -0.36962641 +H 13.08525460 9.95586560 10.22341860 2.30728269 -2.91572345 -3.76547200 +O 7.97400780 7.93052800 11.53334920 2.22347729 3.84728828 3.21259131 +O 12.67167580 10.45795700 10.83413260 -2.85021541 3.38934451 3.75935159 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=5.0 energy=-92.51986281 stress="-0.0019671375172272145 0.00023973421844603664 0.0011180911871660735 0.00023973421844603664 -0.0011663125811104084 -0.0006391608432587609 0.0011180911871660735 -0.0006391608432587609 -0.0005555678434226221" free_energy=-92.51986281 pbc="T T T" +C 10.60754100 10.77393380 9.74387300 -1.56191556 -0.37549057 -0.67283211 +C 9.84256880 10.16247840 8.51788480 3.85344002 3.75570159 -0.70988393 +C 11.03621880 9.82091100 10.83536540 -1.41403209 -0.33818360 -2.35643802 +C 9.45702060 11.26579700 7.46740600 3.42876500 -4.52999958 -1.13180427 +H 6.97593060 7.90316400 11.40338660 -5.25003335 -1.57493720 1.95702260 +H 8.12565940 7.44864380 10.67889420 1.06404797 -1.50950477 -1.06469385 +H 11.43624220 11.30842780 9.39310500 1.75731936 0.91436696 -0.77950745 +H 9.96151600 11.54024700 10.14200500 -0.63209857 0.57478329 0.60043107 +H 9.03000740 9.69688160 8.82370060 -4.16215190 -2.39197707 1.61164264 +H 10.49888100 9.45045780 8.06905680 0.61640028 -0.84223784 -0.68514509 +H 10.15394440 9.27905080 11.08432380 -1.23354744 -0.78927117 0.86179012 +H 11.64298480 9.09011140 10.35316160 1.26172014 -0.84430593 -0.19117900 +H 8.85357080 11.94376420 7.84140560 -3.16621585 3.56943268 1.97937281 +H 10.35664920 11.72139340 7.07063160 0.45733194 0.41686270 -0.03796382 +H 9.00146500 10.77262460 6.61484980 -0.44963080 -0.13709818 -0.37640367 +H 11.13228060 10.88260840 12.31497380 -6.82868877 6.48743042 5.59706825 +O 7.76908720 8.18883660 11.12572320 4.18537000 3.09375075 -0.90580228 +O 11.66205680 10.38752260 11.89358380 8.07391962 -5.47932250 -3.69567401 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=5.0 energy=-92.70482847 stress="-0.00205940586522382 0.0005862868661327555 0.0007323049873328922 0.0005862868661327555 -0.00029207888439062164 8.372663054652408e-05 0.0007323049873328922 8.372663054652408e-05 -0.001020577337586875" free_energy=-92.70482847 pbc="T T T" +C 10.34269200 10.49430060 9.50207980 1.22768066 0.41926679 1.40974619 +C 11.01411980 9.21229920 9.75432580 -0.32614338 -2.80063432 0.62832206 +C 11.23156240 11.69463080 9.78242480 -4.06108810 0.41189771 2.80539847 +C 10.18734300 7.87903640 9.51454240 -1.44184455 6.60953146 -2.78695418 +H 6.20585660 8.07257920 11.73562100 -5.29359014 0.55316795 -0.17986137 +H 7.29136780 7.11320960 11.45161400 0.28540264 -1.13886113 -0.40788137 +H 10.03191640 10.52020280 8.52930060 -0.96211558 0.28256436 -3.08813377 +H 9.47171120 10.53610220 10.09174220 -1.52177346 0.26381611 1.11186271 +H 11.36109220 9.13419440 10.76594580 0.27243334 0.20440868 1.17138637 +H 11.89860820 9.09846660 9.19310400 1.49520051 0.09122440 -1.15647994 +H 11.57973280 11.65518620 10.82632220 0.10092091 -0.00694502 0.20138406 +H 12.02660660 11.69015340 9.19086120 3.70352826 0.11542519 -2.84267150 +H 9.31536360 7.97803180 10.06397300 -2.06483394 -0.07352891 1.49730164 +H 9.84497560 7.91714240 8.46604120 0.12727042 -0.34300445 -0.08848441 +H 10.64996940 7.04982300 9.70521040 3.07343983 -4.90422364 1.19915413 +H 9.82589900 12.98316360 10.04329400 -6.03156088 0.22766438 4.23602298 +O 7.09285680 7.98443360 11.76717760 5.03189794 0.59218296 0.59281924 +O 10.54086940 12.94707300 9.54858520 6.38517551 -0.50395253 -4.30293128 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=5.0 energy=-92.55232801 stress="-0.0012013078676924858 0.0007338281589784637 0.00011574497941893824 0.0007338281589784637 -0.0014171458505406746 -0.0009876850526066546 0.00011574497941893824 -0.0009876850526066546 -0.0013886835952512237" free_energy=-92.55232801 pbc="T T T" +C 10.79198160 10.64800500 9.97413780 -1.29537022 -3.59405287 -2.88994026 +C 10.89172740 11.13107640 8.56699660 -0.76507107 3.69212667 0.18809200 +C 9.84064260 9.40620700 10.08937540 1.34198984 1.73194944 -0.72028565 +C 11.86320960 12.38031660 8.41363940 -0.00711980 -6.39828193 -2.52091416 +H 6.82291040 7.21765540 11.25161200 -0.71847536 -2.20727218 0.06780284 +H 7.95229680 8.14405820 11.32783660 5.33879118 0.28793676 0.66391230 +H 11.72607660 10.31540780 10.23011780 2.79107472 -0.82999851 1.16273273 +H 10.49843560 11.38040260 10.58917040 -1.28645645 3.02245752 2.61218474 +H 9.91311140 11.47261140 8.18122480 -0.20561963 -0.00198576 0.24403388 +H 11.16177140 10.41739360 7.87308860 0.99292149 -2.08190047 -1.43782180 +H 8.90796740 9.70899620 9.68729600 -1.69645100 0.41481475 -0.32896118 +H 10.16962220 8.63265380 9.41167560 0.49719217 -0.70545229 -0.07891808 +H 11.60618620 13.11512080 8.97294540 -1.72883250 5.02243899 3.96389280 +H 12.83441140 12.02814500 8.62114620 1.62896044 -0.27999206 0.65745747 +H 11.89861120 12.67211000 7.41211320 -0.15127524 0.69632819 -1.98277085 +H 9.60538680 9.54674120 11.93067060 -1.56120472 7.55597650 6.54043123 +O 7.06333680 8.11543220 11.22199880 -4.71309956 1.87022725 -0.69980547 +O 9.73558860 8.91288860 11.38598380 1.53804571 -8.19532000 -5.44112255 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=5.0 energy=-92.81334402 stress="-0.0014904504153903082 -0.00022766810803784263 -0.0002492797952578887 -0.00022766810803784263 -0.0007491244438460851 0.00037576735435035006 -0.0002492797952578887 0.00037576735435035006 -0.0008876461380954887" free_energy=-92.81334402 pbc="T T T" +C 10.38805840 10.25418160 9.46867560 3.36791564 0.88880058 5.00848153 +C 11.89739700 10.62352580 9.34132620 -1.80691220 0.96860951 -0.14868436 +C 9.63025360 11.10415920 10.52238100 0.82460544 -4.05149114 -1.26362355 +C 12.64769580 9.74703560 8.38862060 0.50625027 4.16956583 -1.58782464 +H 7.04494280 7.81522700 11.44140280 -10.97890084 -1.80733759 1.70974165 +H 8.15111340 7.41545920 10.55736820 -0.01528788 -0.13337999 -0.15105692 +H 9.94429260 10.33217000 8.60724200 -2.69514176 0.54128922 -5.18943907 +H 10.35177300 9.23712920 9.77749360 -0.20922241 -1.39916532 0.42444731 +H 12.32909660 10.58789700 10.30959180 0.62443598 -0.22677977 1.40746096 +H 11.93126360 11.71252180 9.09618480 0.22886853 -0.41389479 -0.33735538 +H 10.07801120 11.00185500 11.45442740 1.40703262 -0.23549431 2.20755447 +H 9.65596920 12.06416580 10.26665980 0.23548957 4.47084062 -1.24184222 +H 12.62814140 8.77470600 8.64397720 -0.02819533 -3.69693130 0.95144105 +H 12.22256660 9.89684200 7.39037900 -0.08527988 -0.31938552 -0.30011780 +H 13.68123940 10.11970980 8.30603660 0.14389025 -0.31658133 0.04070726 +H 8.17857540 9.81349660 10.87162340 0.29745798 0.50410494 -0.10197587 +O 7.86161960 7.94468960 11.31089560 10.99028152 1.99283956 -1.59611176 +O 8.31211440 10.75884420 10.59843980 -2.80728751 -0.93560918 0.16819734 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-butanol perturbation=5.0 energy=-91.94138574 stress="-0.001916894841760008 -0.00037640921242432853 0.0010793199498420742 -0.00037640921242432853 -0.0007187633779258304 0.0006834740725733601 0.0010793199498420742 0.0006834740725733601 -0.001375622507148745" free_energy=-91.94138574 pbc="T T T" +C 10.78886060 10.35772780 9.65751920 -0.77557474 -2.48557035 -1.78958448 +C 9.48723680 10.01500680 8.84721460 0.82680755 -2.07448288 1.59082132 +C 10.60541820 11.36751880 10.69820720 5.07942549 0.44521025 -1.83190845 +C 9.60763040 8.86733960 7.81393420 3.90583289 1.24307763 4.86950438 +H 7.01459320 7.89271880 11.48861940 -4.38125401 -0.57982113 0.64109272 +H 8.16887640 7.38625960 10.71593020 0.44843822 -0.92635571 -0.96543286 +H 11.17187060 9.41064600 10.06881100 -0.02713865 -0.04260464 0.30339786 +H 11.52372380 10.61713660 8.91338000 0.74915388 0.62754757 -0.45203716 +H 9.15532400 10.87318600 8.37663220 -0.87284986 2.15557692 -1.19814703 +H 8.72563440 9.72748780 9.58626940 -0.20126144 0.04541501 0.04090716 +H 10.25225220 12.22257660 10.26325320 -1.19981152 2.81865093 -1.21990359 +H 9.95485160 11.06247340 11.36490060 -3.16080128 -1.58959325 3.96226726 +H 10.32476120 9.10174400 7.11611980 1.95383737 0.69194866 -2.01504281 +H 9.97331540 7.96650120 8.30479680 0.02189842 -0.41578438 0.25861891 +H 8.77856100 8.67037040 7.35948220 -5.42623863 -1.15044687 -2.75967803 +H 12.42768160 11.93877480 10.82324740 10.62733507 5.15821566 -10.64598099 +O 7.89997320 8.01636040 11.36713700 3.94804936 1.50475331 0.32771215 +O 11.87923540 11.67641660 11.35064900 -11.51584812 -5.42573673 10.88339365 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=5.0 energy=-75.64820034 stress="-4.9236825064024806e-05 0.0004607017543617873 1.9427545999552762e-05 0.0004607017543617873 -8.192600509577977e-05 0.0002729952205778685 1.9427545999552762e-05 0.0002729952205778685 -0.002314024878323827" free_energy=-75.64820034 pbc="T T T" +C 10.45949040 10.83377480 10.28316460 1.74625626 1.25824329 -9.56144054 +C 10.90935780 9.50053860 9.53827720 -0.76272877 -0.47394961 8.91687132 +C 11.48101600 12.01043860 9.93593640 1.37378840 -6.03882624 -1.32134354 +H 6.65237140 9.24151800 10.12528540 -0.49078070 -0.13681970 -0.19886272 +H 8.13506580 9.15413960 10.21073540 3.62902335 -1.99672605 -1.85590979 +H 9.50955420 11.10383480 9.78900960 -0.12114117 0.00956152 0.42160850 +H 10.34273860 10.74411040 11.22136220 -0.82493734 -1.02627483 7.10818889 +H 10.99112920 9.55217200 8.57178140 0.09695339 0.36609895 -5.69481836 +H 11.88088840 9.19157080 9.99998860 -0.13648178 0.14477004 -0.51275831 +H 11.65258320 12.04586480 8.85474240 -0.22039882 0.16323112 -0.20782479 +H 11.17169400 12.87881920 10.27369080 -1.49896961 4.52854389 1.80816424 +H 12.46771760 11.71928080 10.34576320 -0.11727193 0.37135505 0.17923241 +H 10.05536800 8.14086460 10.67577780 2.13746398 -4.24855913 12.07480332 +O 7.42365400 9.56324320 10.59825460 -3.18872867 2.12729154 2.05739784 +O 9.94753640 8.42833860 9.91140200 -1.62204659 4.95206016 -13.21330847 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=5.0 energy=-76.60713074 stress="-0.0012914347539080009 0.0001160062926815116 0.0002350420391304714 0.0001160062926815116 -0.0005375842830423606 -8.513633155618694e-05 0.0002350420391304714 -8.513633155618694e-05 -0.0010501530032062743" free_energy=-76.60713074 pbc="T T T" +C 11.13105800 10.18437480 10.41435140 3.39083687 1.16086950 2.28299964 +C 10.41702040 9.80495880 9.22100400 2.68513901 0.51815571 -1.36124549 +C 11.92044940 11.57053960 10.33217320 -6.88010464 -1.44422272 5.34414532 +H 6.69682140 9.68477680 10.30125500 -4.23589422 -0.84100062 -1.70364108 +H 8.10545120 9.29444620 10.22505560 2.29210891 -2.09808988 -1.53726883 +H 10.49539580 10.22329000 11.27446440 -0.93264153 0.17682578 0.72653558 +H 11.90682720 9.43704260 10.72801200 -0.29838475 -0.03427565 -0.43273664 +H 9.78452660 10.57382880 8.97733560 -2.05099815 2.18313359 -0.84724351 +H 11.13669540 9.74431400 8.38966840 0.22542693 -0.10311182 -0.41810545 +H 11.16554740 12.34515000 10.21784840 -0.18474910 0.45743557 -0.28505092 +H 12.40234860 11.78976640 11.25419980 0.61668287 0.00680946 1.08693654 +H 12.53421520 11.58628620 9.62787060 5.50744890 0.14883380 -6.41833506 +H 10.18769460 7.96503680 9.67587280 0.70203522 -0.95612048 0.45391612 +O 7.51028460 9.85961460 10.64113500 1.87308216 2.93909080 3.26841938 +O 9.67951600 8.68812100 9.33022380 -2.70998847 -2.11433304 -0.15932559 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=5.0 energy=-76.71286391 stress="-0.0008200545388959404 -0.00024358582252007358 5.877516796679998e-05 -0.00024358582252007358 -0.0010198603442260392 0.000454822240282187 5.877516796679998e-05 0.000454822240282187 -0.0005781879899966645" free_energy=-76.71286391 pbc="T T T" +C 10.21493580 10.19344380 10.10386640 4.63906852 2.66138513 1.98216109 +C 11.57315340 9.70331280 9.54605860 -2.55381275 3.77993938 -1.78465286 +C 10.40714420 10.71216240 11.56853680 -1.69306201 -0.69213687 -2.03525603 +H 6.15113020 9.62795640 10.27927880 -0.86526490 -0.37684432 -0.44541971 +H 7.51235160 10.09169740 10.41291800 5.06086035 0.83024803 -3.02645213 +H 9.91898200 11.00849580 9.52513840 -0.72159547 1.55066127 -1.37690811 +H 9.53862480 9.46736680 10.04194680 -3.04167035 -3.38257950 -0.10066729 +H 12.30804040 10.49661160 9.58616280 0.34934146 0.56177676 0.21723791 +H 11.90264360 8.94805000 10.08549320 1.77872538 -4.03858377 2.85760581 +H 11.11370340 11.48204800 11.66602080 1.18512682 1.27715004 -0.07020148 +H 9.46135680 11.04222360 11.95190540 -0.78959093 0.50097586 0.35513628 +H 10.67698640 9.90850100 12.16679940 0.82686567 -1.74283680 1.47349478 +H 10.92906780 8.62133220 8.06943020 -0.68429191 -0.98021621 -0.13730550 +O 6.77889940 9.98836060 10.89974100 -4.20020367 -0.42601413 3.46161769 +O 11.48407120 9.38249020 8.19129240 0.70950377 0.47707514 -1.37039046 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=5.0 energy=-76.85368801 stress="-0.0009557827895624727 -0.00015018188811159565 0.00014808200102279262 -0.00015018188811159565 -0.0005353596281861312 -0.00024175670458016963 0.00014808200102279262 -0.00024175670458016963 -0.0011185743548705264" free_energy=-76.85368801 pbc="T T T" +C 11.39964280 10.27071940 10.16983660 3.50191368 0.31708711 2.67615010 +C 10.30581660 9.71814720 9.43704280 -1.27236741 -1.17817687 0.62272728 +C 12.64621960 9.30386120 10.35139240 -5.11353265 0.04027994 2.49790935 +H 6.28378380 9.69575920 10.58883060 -3.41124301 1.46018223 0.21064297 +H 7.57343520 9.71643060 10.00178660 3.21744826 2.31197036 -3.48281304 +H 11.80489500 11.15880820 9.73272440 0.16292511 1.01281457 -0.83926945 +H 11.11647860 10.62788640 11.19870980 -0.18079144 -0.45464370 -0.42764488 +H 10.57684200 9.48569220 8.44760580 0.48322739 -0.52487087 -1.68944957 +H 9.96580900 8.79934200 9.92730860 -0.08995873 -0.53632984 0.07045132 +H 13.02695320 9.02951920 9.47683700 1.70940101 -1.29091479 -4.00844736 +H 13.36053740 9.71909660 10.94629280 2.21900197 1.54153860 1.70695876 +H 12.28485080 8.41830820 10.90758440 0.14189981 -0.10800886 -0.25684869 +H 9.16598700 11.10871640 10.10711660 -0.12151055 1.85226227 2.92050022 +O 7.08662620 9.26231140 10.60494440 0.15891877 -3.84500875 3.26892465 +O 9.23908140 10.60584920 9.34537240 -1.40533221 -0.59818138 -3.26979166 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=5.0 energy=-76.66923726 stress="-0.0005792592389324672 -2.7843509523765984e-05 -0.0003031859182650233 -2.7843509523765984e-05 -0.0009585008294735941 0.0003043672112482245 -0.0003031859182650233 0.0003043672112482245 -0.0013074685854260095" free_energy=-76.66923726 pbc="T T T" +C 10.36738100 10.50696700 10.23808320 0.08073251 -4.54199642 -1.25826971 +C 11.43502520 9.67566800 9.42489300 0.12199972 1.68128168 2.54472695 +C 10.44503900 11.92004300 10.13970800 2.45376458 0.51029673 0.89603315 +H 6.18490660 9.45338820 10.19254840 -4.00005294 -2.40819070 -2.72571565 +H 7.50335340 9.29953560 10.70074900 2.57823336 -1.81860060 0.36588653 +H 9.40709940 10.07689940 9.91127360 -0.26461188 0.32117814 -0.22100419 +H 10.45504200 10.12919040 11.21901780 0.18391476 -0.28353775 1.90687889 +H 11.33884540 9.93927700 8.44281940 -0.24851674 0.78391509 -3.08868456 +H 12.43251320 10.02122280 9.74113760 0.31125450 0.03562225 0.14239400 +H 10.31058240 12.22960140 9.18527860 -0.40696835 1.20133475 -3.42670885 +H 9.72965500 12.37243540 10.70164960 -2.32839244 1.55612863 1.92389154 +H 11.40864820 12.30169200 10.46852920 0.48939300 0.20625043 0.18402064 +H 11.49385020 7.99687140 10.32455880 0.48235301 -0.95628360 2.53319372 +O 6.80859020 9.90060500 10.64749320 1.40189842 4.21009173 2.36314461 +O 11.32973280 8.29940480 9.46549180 -0.85500152 -0.49749037 -2.13978708 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=5.0 energy=-76.60084761 stress="-0.0016160423616137691 -6.381488699351267e-05 -0.00013743301277861214 -6.381488699351267e-05 -0.00046459355375459493 6.883497647402445e-05 -0.00013743301277861214 6.883497647402445e-05 -0.0003754438569323555" free_energy=-76.60084761 pbc="T T T" +C 10.95865840 9.80461140 10.62564660 2.87738741 5.86566822 -2.05212689 +C 10.60209380 10.22920200 9.15407380 1.05348334 -3.58380078 2.67049208 +C 10.86574540 11.07879720 11.54104660 -1.04773287 -0.45668751 -3.11012308 +H 6.62259720 9.72256820 10.25659620 -5.78024008 -0.44368483 -3.08398536 +H 7.98570640 9.15757460 10.25144420 0.54529461 -0.60869645 -0.43696327 +H 10.39153420 9.06196880 10.94160860 -2.88313779 -3.59647789 1.54661629 +H 12.00646840 9.51884620 10.62113160 0.45815117 -0.52353217 -0.00355199 +H 9.67625060 10.65094380 9.13202700 -3.01624416 1.33960134 -0.06762077 +H 11.28070720 10.88620800 8.77735300 2.33948560 2.40329739 -0.94566353 +H 9.83128720 11.39872360 11.55955800 -0.56950720 0.25415722 0.13648816 +H 11.15815920 10.85774980 12.48652560 0.96115729 -0.68042915 3.22648859 +H 11.45698400 11.92420760 11.18529540 0.26975816 0.03744672 -0.28706694 +H 11.35510220 8.68872020 8.24867980 3.71386446 -1.66038880 -0.25585488 +O 7.39628080 9.78061440 10.66807700 5.26859786 1.04313673 3.47008428 +O 10.55041820 9.09518620 8.33713880 -4.19031780 0.61038996 -0.80721268 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=5.0 energy=-75.51829084 stress="-0.0009630102636434627 -0.0010357665306409145 -2.662688335740319e-05 -0.0010357665306409145 -0.0014044168544142571 -0.00036506836537656214 -2.662688335740319e-05 -0.00036506836537656214 -0.0015953137418293802" free_energy=-75.51829084 pbc="T T T" +C 10.30083640 10.56566680 9.99362740 2.84844198 -2.02578172 -4.78048134 +C 11.50811900 9.55181940 9.83724140 -6.19055023 0.23554784 -2.25907177 +C 9.88484860 10.72851860 11.27788180 -1.13555568 1.46128031 5.49489741 +H 6.17458860 9.20402780 10.05034420 -8.39606475 -11.23931334 -4.82421285 +H 7.51978620 9.47880720 10.55196120 -0.28266619 0.03767127 -0.06482708 +H 10.65423540 11.44113680 9.53941100 0.66380878 1.93335701 -0.68906413 +H 9.51778080 10.26335700 9.31248700 -0.64557500 -0.58234670 -0.43654488 +H 12.27614020 9.82400120 10.36325100 4.64212649 1.78576131 3.31655739 +H 11.13446780 8.63657300 10.16264740 -0.68148871 -2.20529150 1.33895556 +H 10.62872700 11.11588000 11.97849840 0.57562388 0.25650449 0.01841800 +H 9.05453260 11.38263000 11.43585180 -0.96409980 0.88267954 -0.15774232 +H 9.57892500 9.85197740 11.77509300 -0.54115931 -1.87950679 0.64862642 +H 11.23070420 9.15026320 7.90770020 -0.07213372 0.06476015 0.54600112 +O 6.63796360 9.81568180 10.31536800 8.69038729 11.21317515 4.90860722 +O 11.91798820 9.40466560 8.55262720 1.48890497 0.06150298 -3.06011874 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=5.0 energy=-75.87077372 stress="-0.0020087498707807884 0.0003371076902434851 2.532786302906961e-05 0.0003371076902434851 -0.0015443551278163802 0.00011608477341726045 2.532786302906961e-05 0.00011608477341726045 3.4326421498111035e-05" free_energy=-75.87077372 pbc="T T T" +C 10.93630060 10.03768260 9.04439840 1.73526328 0.25008833 3.19892552 +C 10.80833740 9.92891200 10.61970500 0.83454380 9.00534049 -4.21444572 +C 10.13380540 9.07498340 8.35739160 -1.10288479 -1.80530409 -0.97190935 +H 6.33886320 9.56252400 10.25491440 -7.31887581 -3.46077800 -0.93177943 +H 7.70336900 9.31774540 10.35940480 4.16367584 -3.96523269 0.08199821 +H 10.74021140 11.02970960 8.76125580 -0.55103498 1.72135612 -0.37063101 +H 11.98915840 9.90874860 8.85819740 0.94597079 -0.28680434 -0.39625050 +H 9.84705620 10.23515380 10.84019260 -2.36381570 0.63368342 0.84638100 +H 10.97041120 9.06392280 10.92004500 1.81310888 -8.22314432 2.92164353 +H 9.08356480 9.26022900 8.45089320 -1.11860927 0.26192541 0.21577450 +H 10.30850500 9.05570040 7.30084840 0.26950760 0.01512722 -1.06065116 +H 10.29395000 8.05687500 8.69868180 0.16631655 -0.56007080 0.23057735 +H 12.51315100 10.77547940 11.10319040 5.00946953 -1.07218432 -1.15391782 +O 7.09620360 9.96467920 10.35545420 3.14425364 7.41289431 0.87036673 +O 11.65645180 10.94277020 11.29433340 -5.62688936 0.07310327 0.73391814 +15 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_1-propanol perturbation=5.0 energy=-76.29070475 stress="-0.0013306748471560272 0.0002594767047545724 -0.00017840949386545938 0.0002594767047545724 -0.0006749457868509176 -0.0004895395550138338 -0.00017840949386545938 -0.0004895395550138338 -0.0014949019595630342" free_energy=-76.29070475 pbc="T T T" +C 10.27958300 9.65424580 9.71822220 -0.96841375 -1.01091924 0.21695284 +C 11.52727940 10.30319440 9.89711960 2.22240381 3.59234959 0.74236972 +C 10.11500680 8.46011440 10.55498300 0.29394779 -1.36767988 -0.22131976 +H 6.09854640 9.48980240 10.24083780 -1.68711637 -1.04266989 -0.88129955 +H 7.50093400 9.43790560 10.62833720 4.58968639 -3.39216799 0.06989420 +H 9.51161940 10.31851680 9.91408280 -1.91709170 1.79200560 0.51769563 +H 10.15113800 9.38621620 8.72152720 -0.21406808 -0.62951343 -2.37203081 +H 11.72771100 10.61083940 10.94225160 -0.32310040 0.03374208 -0.06810373 +H 12.35280560 9.70651840 9.66007860 1.58931993 -1.49307150 -0.61366782 +H 10.14383160 8.62911980 11.57994880 0.05783047 0.84672129 2.32329005 +H 9.22239720 7.90077560 10.41019320 -1.32908249 -0.43359677 -0.52252848 +H 10.87805560 7.71876840 10.42300020 0.96362542 -0.61549993 -0.45275036 +H 11.62496620 11.38661960 8.30928060 -0.79532702 -2.11566385 -9.89598272 +O 6.79461660 9.97586420 10.62721920 -2.90823238 4.42594677 0.82203997 +O 11.69239040 11.56198860 9.13431520 0.42561838 1.41001716 10.33544083 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=5.0 energy=-93.01074764 stress="-0.0007568324641976951 0.00012259800040142991 -0.0001258591639536674 0.00012259800040142991 -0.0009239306708026083 0.0008612281705315469 -0.0001258591639536674 0.0008612281705315469 -0.0008339484315610855" free_energy=-93.01074764 pbc="T T T" +C 10.91389280 9.54981680 10.09081700 0.21328155 -4.31278412 2.32398737 +C 10.61300860 10.69925400 9.24426060 1.30423395 1.76834053 2.36915002 +C 11.31975680 8.19813860 9.37093300 -0.82186160 6.12884153 -2.65362186 +C 10.34676860 11.98238940 10.12055700 3.67795721 -1.49952190 -3.68775892 +H 6.69857380 10.32514980 10.45492960 -1.04355797 0.75111851 1.29862584 +H 8.03698480 9.66872020 10.18536160 0.28586444 -0.16582145 0.12043042 +H 11.72089280 9.71553740 10.83375240 -0.03324491 0.55622139 -0.20638165 +H 11.48931600 10.84385240 8.62787480 0.46847338 0.28054523 -0.48938780 +H 9.80714220 10.49431600 8.64377500 -2.28545189 -0.49573889 -1.76430331 +H 10.58178400 8.03757660 8.62771600 -1.10790192 -0.58360429 -0.91005705 +H 12.20904080 8.42652700 8.81980660 1.09451789 -0.07023534 -0.44812981 +H 11.44597780 7.41607440 9.94203460 0.65315517 -4.12449138 3.43677868 +H 11.21682440 12.22458020 10.67189520 1.15137583 0.07793387 1.04913906 +H 9.55689780 11.88893560 10.69493500 -4.10668507 -0.54225511 2.98933714 +H 10.24676120 12.78055880 9.45208640 -0.57813883 1.60200305 -1.18008689 +H 9.81044080 8.42292220 11.34664380 1.40446100 -8.41554714 4.26527330 +O 7.20236580 9.94868500 9.75784140 0.83614476 -0.62481893 -1.35773566 +O 9.72710540 9.16781000 10.94637340 -1.11262300 9.66981444 -5.15525888 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=5.0 energy=-92.34845958 stress="-0.002069462865051938 -0.0004862025009521348 0.00042399901557719697 -0.0004862025009521348 -0.0007366583088765042 -0.00036340190116447866 0.00042399901557719697 -0.00036340190116447866 -0.0008498016275634822" free_energy=-92.34845958 pbc="T T T" +C 11.06618780 10.04290340 9.91655460 0.31909906 -0.39293301 -2.65003220 +C 9.67553960 9.73498040 10.48204040 4.04413936 -5.31841274 -0.34310668 +C 11.03185220 10.96631820 8.65447820 -3.30915880 -1.43834535 2.71734291 +C 9.80206660 8.82866680 11.75473980 -0.47240470 -0.45147655 -4.95196366 +H 6.41366840 11.17701000 10.18531720 -2.11341651 -1.40576413 4.30375915 +H 7.42938300 10.91555980 9.24325180 2.69551607 -1.95070419 -1.02123850 +H 11.61285220 10.53916000 10.64780340 1.28017904 1.14797640 1.82992755 +H 9.19272620 10.57493860 10.66005440 -2.37461025 4.26229444 0.94944713 +H 9.19725460 9.15494580 9.71604800 -0.82930442 -0.40723710 -0.69093520 +H 10.44837460 10.46861820 7.91303840 -0.46431519 -0.51874002 -0.99030622 +H 10.49033860 11.85860720 8.92718780 -0.24078702 0.81312621 0.07294179 +H 11.94702400 11.19957980 8.30925340 3.47870407 0.83603147 -1.25165339 +H 10.27851620 9.30297780 12.46869720 2.61433541 2.53595648 3.84595931 +H 10.29797280 7.90387140 11.54457840 0.59170399 -0.67185737 -0.40729450 +H 8.86810040 8.59178800 12.07213960 -3.17443723 -0.77765843 1.21387438 +H 12.60647620 9.01466740 9.27646940 10.57866816 2.98550804 -3.89269416 +O 6.73394980 11.49010440 9.40763200 -0.58000722 3.33485154 -3.30215493 +O 11.84444160 8.83208380 9.55933660 -12.04390381 -2.58261570 4.56812721 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=5.0 energy=-93.08024103 stress="-0.001228325213619295 0.00027081290187803996 0.00026296002234112745 0.00027081290187803996 -0.0008270166801824799 -5.753625961285778e-05 0.00026296002234112745 -5.753625961285778e-05 -0.001211206333188806" free_energy=-93.08024103 pbc="T T T" +C 10.15122440 9.58666280 9.67725300 2.52478732 -4.77785245 3.06530227 +C 10.95060440 10.01772960 10.95859960 -1.05298988 -1.41040545 -1.29108494 +C 9.20878920 8.36005200 9.96230360 4.19241118 3.02249666 2.59092719 +C 11.75838020 11.20934640 10.72754460 0.45441585 -0.44443920 0.48100750 +H 6.39960780 10.97999280 10.39712700 -3.33857072 -2.43757478 1.74391482 +H 7.78448120 10.90253200 9.91466220 1.18689767 -0.84126372 -0.23334831 +H 9.65411980 10.36767820 9.29493140 -2.17105113 3.36656229 -1.61340199 +H 10.22932020 10.18568120 11.71007480 -1.14949339 0.36747947 1.32568670 +H 11.56256300 9.18503380 11.31766820 0.06068641 -0.36522481 -0.19814838 +H 9.74897200 7.55796940 10.39204120 0.99984783 -1.01213870 0.38108082 +H 8.54123500 8.65359560 10.67400440 -2.44275782 0.83693585 2.17668597 +H 8.75395160 8.07573060 9.15534080 -2.83853151 -1.76830488 -4.99826279 +H 11.20894980 12.02548960 10.43934400 -1.86447608 2.28942804 -0.83470718 +H 12.47349180 11.08816580 9.98613860 1.61119356 -0.56729733 -1.74360428 +H 12.28397800 11.52700420 11.57388640 0.98598741 0.43086506 1.82363908 +H 10.78852620 8.82247540 7.99428980 -0.44819914 -0.36038156 -1.00703016 +O 7.05650560 11.48966820 10.04683020 2.12286002 3.27248908 -1.51198060 +O 11.16940160 9.14722780 8.80336480 1.16698242 0.39862643 -0.15667572 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=5.0 energy=-93.26108613 stress="-0.0015182708750208721 -0.00030848901649383 0.00014138179090822993 -0.00030848901649383 -0.0009130722674442362 -0.0003776491319027491 0.00014138179090822993 -0.0003776491319027491 -0.00034538964232525644" free_energy=-93.26108613 pbc="T T T" +C 10.25289300 9.55397260 10.49298220 3.07247728 0.27428914 2.89815978 +C 11.52795020 9.94299360 9.76157320 -0.20065624 0.86276337 -1.04331836 +C 10.58945780 8.33647480 11.44082240 -1.19314115 4.78635416 1.64946861 +C 11.32739560 11.16712480 8.83513080 -0.32047819 -1.65557106 0.63441879 +H 6.77525440 11.47349520 9.92832540 -9.37410064 -1.14012023 -1.21499286 +H 8.01362540 10.81752360 9.80061700 1.84732841 -2.77440649 -0.87972287 +H 10.01552160 10.42667140 11.15349240 -0.27781460 -0.25400260 -0.15118761 +H 12.35868300 10.16022160 10.43430860 -0.01719353 0.00421833 0.56014041 +H 11.85976220 9.09716560 9.16626560 0.12205507 -0.49863429 -0.39468555 +H 10.85696920 7.54194520 10.91354840 1.31534900 -3.79292983 -2.45130142 +H 11.35995760 8.60289760 12.18287680 0.07043920 0.05343142 -0.29494291 +H 9.71125960 8.15292100 12.01934380 -0.99734682 -0.54540917 0.63742249 +H 11.03522740 12.02087600 9.38787960 -0.42462411 1.18647146 0.80969199 +H 10.55902980 10.95447480 8.11649160 -0.68389864 -0.12146721 -0.59021956 +H 12.20681880 11.39542100 8.29976780 1.39141037 0.33404173 -0.75156912 +H 8.81104820 8.56052420 9.90908540 -3.20568095 -5.21976364 1.83061993 +O 7.60744040 11.60668060 10.04584300 7.53488631 3.96296408 2.05424578 +O 9.23052800 9.28228260 9.63072140 1.34098924 4.53777082 -3.30222753 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=5.0 energy=-92.76185099 stress="-0.0014738462909419583 0.0008956040372649533 -0.0001406759136751473 0.0008956040372649533 -0.0004208106280213673 -0.000146730570742329 -0.0001406759136751473 -0.000146730570742329 -0.0011678557006191462" free_energy=-92.76185099 pbc="T T T" +C 10.59620180 9.27221900 10.26922160 2.79760924 -3.77168017 -4.42186437 +C 10.72568440 9.95133300 8.84636480 -2.75210863 4.92704048 5.93960960 +C 9.83186860 7.92434660 10.07506220 6.31603456 0.01605516 0.69006511 +C 11.47269360 11.33577740 9.03551720 -0.27328097 -4.27504318 -2.73430501 +H 6.87320680 11.03929220 10.57293940 -0.37378653 0.07312651 0.09309217 +H 8.30963100 10.74138740 10.54871820 5.71345065 -1.96255610 4.38068767 +H 11.66893100 9.03675920 10.54903080 -0.45492070 -0.07298681 0.04908088 +H 11.10527740 9.35441360 8.16592620 2.19858791 -3.07056227 -3.35829072 +H 9.69076560 10.21992640 8.60470920 -0.24235967 -0.16934553 -0.48159446 +H 8.92815780 8.07432700 9.76752240 -5.78141129 0.99386450 -1.93538212 +H 10.36837980 7.25474300 9.37879400 -0.04596461 0.24852063 -0.09111554 +H 9.85425740 7.41345060 10.98817880 -0.26273140 -1.04296432 1.83544842 +H 12.45841260 11.10786020 9.24649560 2.51432362 -0.37945861 0.85528094 +H 11.09378920 11.95781660 9.71747520 -1.86679126 2.32887043 2.82636940 +H 11.50743780 11.77084000 8.08967980 -0.08389767 1.30478695 -1.86354363 +H 9.97166780 9.62113220 12.01930020 -0.00396675 -0.22050415 0.47687972 +O 7.65697840 10.97423800 10.01733680 -5.44871866 1.97577856 -4.55012396 +O 10.03047740 10.05572400 11.16322540 -1.95006785 3.09705792 2.28970590 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=5.0 energy=-92.67264309 stress="-0.0017465821019175367 0.0002866947651318518 1.678251302067683e-05 0.0002866947651318518 -0.0014262573366343307 -0.0010196519339948167 1.678251302067683e-05 -0.0010196519339948167 -0.0013694569821549602" free_energy=-92.67264309 pbc="T T T" +C 10.71096780 9.55284340 9.46823680 -3.09682317 0.56798421 -4.10700507 +C 11.14676760 10.05786200 10.68424100 -0.01058037 0.55415020 5.22394078 +C 10.83514960 10.55927240 8.29018880 1.35559163 -4.06378748 2.08166465 +C 11.11804680 9.02553200 11.88556380 -1.54261448 3.97412767 -0.70946707 +H 6.87243100 11.18575880 10.37337520 -5.26110291 -1.00187801 2.62341383 +H 8.09617700 10.61145000 9.96218300 2.99231322 -4.37344997 -0.29664635 +H 11.22243240 8.68959980 9.21421780 1.41434527 -2.20399735 -0.65934048 +H 12.13827940 10.38362960 10.63961600 2.06437595 0.60734987 -0.52103942 +H 10.60724380 10.97325460 10.98074020 -0.31261264 -0.09127836 0.00850765 +H 10.33556820 11.37818560 8.48081620 -2.76878004 4.54064393 1.14727467 +H 11.83095060 10.77160840 8.14535040 2.72254248 0.71150259 -0.32215166 +H 10.50020400 10.15076400 7.41666220 -1.15681552 -1.36584196 -2.59968136 +H 11.65262260 8.19215580 11.70259600 1.97397454 -3.08078253 -0.74844025 +H 10.10534920 8.80914020 12.07455820 -1.58542045 -0.78482600 0.16921288 +H 11.44117020 9.50045220 12.78972060 0.66884367 0.44781673 0.70462807 +H 9.01551080 8.81365120 8.82660920 -2.28170063 -2.96749923 -6.74044387 +O 7.63979660 11.38500040 9.98076680 2.27288715 5.44027067 -2.31751967 +O 9.29373800 9.14822080 9.57643420 2.55157631 3.08949500 7.06309267 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=5.0 energy=-93.07219755 stress="-0.001439986372318934 7.842636596286052e-05 0.0003305812624675144 7.842636596286052e-05 -0.0009498408479085954 -0.0005046054657796191 0.0003305812624675144 -0.0005046054657796191 -0.0010855830046574602" free_energy=-93.07219755 pbc="T T T" +C 11.02026660 9.76225320 10.49710380 -4.90366033 -3.93366532 1.10231967 +C 10.58755120 9.11477440 9.22249180 -1.02159745 0.33564043 -1.41144215 +C 11.04233540 8.65199060 11.62693900 -4.00885639 3.83104754 -1.16691663 +C 10.60508280 10.03193520 8.01053900 1.07127075 -0.23285533 1.66980013 +H 6.79433160 10.77767180 10.14301100 -5.85949527 -3.59864884 4.87086213 +H 8.18326640 10.98657120 10.04071740 1.78361403 -0.11085880 0.37359127 +H 11.90736400 10.19644640 10.39592320 4.16411577 2.15092583 -0.37614834 +H 11.21517160 8.30363800 8.99726880 1.34267560 -1.47968180 -0.18610416 +H 9.57932740 8.64543460 9.25590300 0.16723838 0.33220051 0.60096986 +H 10.03992540 8.20340440 11.72573600 0.13018226 -0.06083728 -0.30393701 +H 11.73402700 7.97834280 11.45368960 3.64369407 -3.62046522 -0.84656248 +H 11.20455340 9.15580640 12.52224900 0.63544533 0.85004895 2.12312166 +H 11.55075500 10.51157000 7.89681360 1.20556468 0.52137447 -0.03831320 +H 9.90357640 10.78751080 8.08615560 -1.73695478 1.83710252 0.36075833 +H 10.41464540 9.56426240 7.11193440 -0.50211242 -1.56568029 -2.13917987 +H 10.17825360 11.16466940 11.50993640 0.94132165 2.50505891 3.89528564 +O 7.35473880 11.16035760 9.61223020 4.14613962 3.69014646 -5.27823527 +O 9.98675060 10.70082260 10.76313440 -1.19858550 -1.45085273 -3.24986956 +18 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_2-butanol perturbation=5.0 energy=-92.71603466 stress="-0.0013103092709914547 8.735999401246537e-05 0.0006972851466539138 8.735999401246537e-05 -0.0012436424075424881 -0.0001823760790206133 0.0006972851466539138 -0.0001823760790206133 -0.000805914106620323" free_energy=-92.71603466 pbc="T T T" +C 10.89090480 10.24642320 9.79018740 -4.05434177 -1.54724155 -2.41171819 +C 9.94688420 9.39155840 10.70875180 3.61946307 -2.08073970 -4.02567633 +C 10.05389400 11.12748100 8.81853100 -3.17859369 -3.21549663 4.06910699 +C 10.75002140 8.55055220 11.59965740 1.03760231 -0.98386381 2.22208964 +H 6.20567800 10.71416900 10.58878560 -3.94832171 -2.15965373 2.30163407 +H 7.39987960 10.56006600 9.91558700 6.44636411 -6.78348537 -3.47999881 +H 11.45021740 10.82961140 10.37833180 2.49167505 2.62620177 2.60263789 +H 9.29345320 9.97487620 11.17852040 -2.89263060 2.62653499 2.11905831 +H 9.45047640 8.69682880 10.02385500 -0.58245250 0.07867609 -0.29344140 +H 9.39276500 10.49286400 8.21361980 0.00124986 -0.13281662 -0.04521690 +H 9.41605340 11.80447780 9.40063980 -0.06490233 0.20052812 -0.00740859 +H 10.62621460 11.64456440 8.22657600 3.42224341 3.15030511 -3.51913177 +H 11.31779840 9.12302560 12.34164680 0.10544761 0.43027136 0.16650974 +H 11.51061840 7.89882120 11.16604880 -0.02565497 0.03198525 -0.73994369 +H 10.15623480 7.87597060 12.22013780 -0.45648733 -0.19068933 0.11769306 +H 12.25320420 9.86125820 8.47638640 1.76756675 1.62815991 -1.77927116 +O 6.87354120 11.16259080 10.19596160 -2.51135109 8.93619392 1.17426242 +O 11.70234040 9.38264560 9.03795120 -1.17687618 -2.61486977 1.52881471 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=5.0 energy=-28.1828658 stress="-0.0005370545536798287 0.00010511522750588373 0.00011719464481153413 0.00010511522750588373 -0.0006593886381093797 -0.00027699538505211973 0.00011719464481153413 -0.00027699538505211973 4.536237082507802e-05" free_energy=-28.1828658 pbc="T T T" +H 8.02467840 10.10898440 10.11769720 -3.53673305 3.08188739 0.65996825 +H 8.38534740 8.74459940 9.84920240 -1.90520623 -5.03473714 -0.91151495 +H 12.03193200 9.75613880 9.61788860 1.81418130 -1.66939572 -1.85044474 +H 10.65827700 10.01608980 10.05759320 -2.12456623 -0.44886223 -0.10229703 +O 8.72154220 9.55514280 9.99738380 5.46661314 1.94831051 0.22665919 +O 11.54740480 10.29103460 10.18901580 0.28571107 2.12279720 1.97762927 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=5.0 energy=-27.58411384 stress="-0.0008814591173442743 -0.00031344820756980057 0.00025238492108197916 -0.00031344820756980057 -0.000718774718747912 -1.7463006036144504e-05 0.00025238492108197916 -1.7463006036144504e-05 -0.0002630071394935187" free_energy=-27.58411384 pbc="T T T" +H 7.84914720 9.38460680 9.99893640 -8.90730019 -8.24221913 1.90878420 +H 9.27008000 9.60049980 10.13210840 2.64620716 -1.18327021 0.86537617 +H 11.00962240 10.72340780 9.67258240 -0.59447431 1.45154461 -0.40436724 +H 11.72917800 9.51506580 9.33287280 2.54276166 -2.90219904 -4.50521012 +O 8.45204720 9.93820300 9.87284320 6.30346581 9.39238545 -2.77261682 +O 11.35973580 9.92171920 10.02817580 -1.99066012 1.48375833 4.90803381 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=5.0 energy=-27.22954264 stress="-0.0014756312689293237 -6.0292154276827666e-05 0.0003120568253894222 -6.0292154276827666e-05 -0.0005745398341540948 -1.3041227620439886e-05 0.0003120568253894222 -1.3041227620439886e-05 -0.0005206370378713244" free_energy=-27.22954264 pbc="T T T" +H 7.84706260 9.20737120 10.05562500 -2.85883797 -4.15659438 0.50711820 +H 9.12670800 9.75071860 9.91009820 13.62113499 -3.31321949 -1.00741073 +H 11.24482020 10.43938240 10.53963140 0.44181254 2.76519870 2.98829158 +H 11.47930140 10.12108720 9.16892620 2.26657957 1.95830231 -5.06933611 +O 8.33492040 9.94899800 9.96692800 -10.87822079 7.46965299 0.49653279 +O 11.12916340 9.79278400 9.91379820 -2.59246833 -4.72334013 2.08480427 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=5.0 energy=-28.46263862 stress="-0.00018054635565432412 0.0001919899691498482 -0.00016714228414236015 0.0001919899691498482 9.906140680092492e-05 0.0001600183192487139 -0.00016714228414236015 0.0001600183192487139 -0.00012022627686566727" free_energy=-28.46263862 pbc="T T T" +H 7.92268780 9.26925660 9.87580420 0.17367388 0.10801553 0.00588019 +H 9.38644520 9.73120500 9.96835400 2.41953645 -0.93837601 -0.17070371 +H 11.71435880 9.51213680 10.77852160 1.98740450 -1.79995372 3.61598973 +H 11.24248460 10.85019740 10.24107420 0.10400254 -0.18968018 0.05038514 +O 8.50575280 10.03482860 10.02218360 -2.66931369 0.81280052 0.15810627 +O 11.31818560 9.89407280 10.06407100 -2.01530369 2.00719386 -3.65965762 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=5.0 energy=-28.04825485 stress="-0.0007156770577687362 0.0003322727488896835 0.00032493129236903673 0.0003322727488896835 -0.00036721199296131933 1.7089476680996892e-05 0.00032493129236903673 1.7089476680996892e-05 -0.000313350009906723" free_energy=-28.04825485 pbc="T T T" +H 7.76595400 9.55125340 10.04326700 -4.05558043 -0.90616717 0.64889496 +H 9.10615400 9.03225360 9.92902260 1.92540276 -2.42584961 0.03636906 +H 11.75482900 9.95213720 9.18145960 1.49433394 0.74189792 -4.50774592 +H 10.87015380 10.40109640 10.21309520 -3.93913195 3.71223398 1.28372250 +O 8.62072480 9.81612500 9.90096300 2.14282677 3.35553829 -0.67535061 +O 11.49500600 9.79528760 10.02594900 2.43214892 -4.47765341 3.21411002 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=5.0 energy=-28.09294846 stress="-0.0008006525830838038 8.01792376272827e-06 0.0002266094482259468 8.01792376272827e-06 -0.0002362977059364166 -5.730459351863238e-05 0.0002266094482259468 -5.730459351863238e-05 -0.00020200929522888218" free_energy=-28.09294846 pbc="T T T" +H 8.08559760 9.32133780 10.04274520 -2.25198045 -3.34231280 0.47792016 +H 9.45056460 9.84119720 9.98385820 6.28948410 -1.74137320 0.29634978 +H 11.82224260 9.65356540 9.25639240 2.39307329 -1.01089303 -4.15854860 +H 11.48953060 10.77290300 10.17844660 0.06560471 0.41196709 0.12329414 +O 8.59787760 10.05968160 9.94101040 -4.16376811 5.05287524 -0.78341842 +O 11.37975940 9.82910200 10.01710620 -2.33241354 0.62973670 4.04440294 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=5.0 energy=-28.01306871 stress="-0.00045761099649170464 -0.00017848280663165198 -0.00012553633437714935 -0.00017848280663165198 -0.0007801672011515599 1.1665261967602419e-05 -0.00012553633437714935 1.1665261967602419e-05 -0.00027536850449091265" free_energy=-28.01306871 pbc="T T T" +H 8.03844280 9.39081000 9.68599860 -1.31978992 -1.26289204 -1.06823678 +H 9.40943020 9.81566840 9.95962800 4.03781022 -0.62570935 -0.94354478 +H 11.57364340 9.16844720 10.59577440 1.03565659 -3.35567462 3.93328163 +H 11.68139260 10.48089760 10.11966960 2.34204939 6.52027739 1.44723705 +O 8.54615220 9.99077240 10.19101840 -2.76246726 1.90882471 2.00500482 +O 11.37805080 9.69144340 9.89848100 -3.33325903 -3.18482609 -5.37374192 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=5.0 energy=-27.88233534 stress="-0.0008244279268913921 0.00013443110279093645 0.00027501635230452117 0.00013443110279093645 -0.00014692885724574916 -0.00026626949517399927 0.00027501635230452117 -0.00026626949517399927 -0.0007839059712236191" free_energy=-27.88233534 pbc="T T T" +H 7.81614280 9.41798120 9.75543320 -2.99103099 -1.70100677 -1.78415087 +H 9.17563980 9.75972600 9.78021640 5.88354578 -0.35952216 -3.25067571 +H 11.77095100 9.28568300 9.66147820 2.73012484 -3.06022584 -1.26021540 +H 11.16966920 9.97970500 10.72455560 -0.37834688 0.55537598 5.75850447 +O 8.44132800 9.84802100 10.25844340 -3.00785307 2.06051807 5.06621695 +O 11.18116640 9.95026940 9.83640060 -2.23643968 2.50486073 -4.52967943 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=5.0 energy=-28.26676228 stress="-2.705021371386622e-05 -5.318773778976367e-05 -0.0003101539889852324 -5.318773778976367e-05 -0.00046685992061631264 0.0001397277223332705 -0.0003101539889852324 0.0001397277223332705 -0.000338030303880964" free_energy=-28.26676228 pbc="T T T" +H 8.03839400 9.21398860 9.84229040 -0.90204918 -1.68262268 -0.49246586 +H 9.44513500 9.79808940 10.03971460 0.14156140 -0.10779429 -0.03332316 +H 11.40981000 10.83100960 9.79704260 -0.02956272 4.27686894 -1.15861061 +H 11.80560980 9.85153280 10.71461580 2.87574678 -1.09757276 5.25949327 +O 8.48968760 10.00189560 10.06885980 0.78123834 1.76666702 0.51049123 +O 11.37392140 9.93940620 9.94682100 -2.86693462 -3.15554624 -4.08558487 +6 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_h2o perturbation=5.0 energy=-27.89923904 stress="-0.0012301283294321806 4.868285992155704e-05 7.286740330894735e-05 4.868285992155704e-05 -3.50717076198145e-05 9.737627423504594e-05 7.286740330894735e-05 9.737627423504594e-05 -7.858098062692689e-05" free_energy=-27.89923904 pbc="T T T" +H 7.82975420 9.35964400 9.99733800 -3.83359793 -2.63417817 0.97720632 +H 9.22016480 9.60928860 10.38272500 1.11378494 -0.20828996 0.76169388 +H 12.27842480 9.66597860 9.91012640 9.45657232 -2.37035685 -1.29006682 +H 11.09600340 10.03883460 9.19648100 -0.92241863 0.40943370 -1.61457011 +O 8.53354500 9.87594420 9.78266880 2.80046126 2.84682274 -1.72897390 +O 11.46492140 9.86723020 10.04193280 -8.61480197 1.95656854 2.89471063 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=5.0 energy=-69.09291036 stress="-0.0024200928160241944 9.552928061300545e-05 0.00027766004335893503 9.552928061300545e-05 -0.000646240175120648 0.00025506394531955466 0.00027766004335893503 0.00025506394531955466 -4.2030334936716114e-05" free_energy=-69.09291036 pbc="T T T" +C 9.61150540 11.00233480 9.36176340 -0.93968331 -0.74444291 -1.73223772 +C 10.33365060 11.82008180 10.35466080 -2.07997614 -3.32496423 1.77915660 +H 11.78773860 9.04087300 10.07166240 -4.05075611 -1.78984753 -0.22462401 +H 13.20380820 8.72202180 10.47363000 0.12322925 -0.16617835 0.07236218 +H 10.23780160 10.67586700 8.50877040 0.00544936 0.02355285 0.33216441 +H 8.73130900 11.48468580 8.94381480 -0.27060727 0.45647445 -0.10630841 +H 9.68675780 12.02111700 11.18999120 -0.47492295 0.39067293 0.67310158 +H 11.15425980 11.27694520 10.70828560 1.69681715 -0.81859283 0.69097242 +H 10.63236720 12.66524660 9.94194140 1.48148262 4.18681769 -1.98412787 +N 8.99893880 9.69046280 9.92983960 11.02011292 3.43041403 -3.19431350 +O 12.61756700 9.40308860 10.12144680 3.94181040 1.95047855 0.15351434 +O 9.80912000 8.81059900 10.06877300 2.83191941 -3.27695571 0.44212294 +O 7.92579340 9.64337720 10.19925860 -13.28487531 -0.31742893 3.09821705 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=5.0 energy=-69.56675814 stress="-0.000582829163699653 9.084839218744892e-05 4.343640962957684e-05 9.084839218744892e-05 -0.00028630149388333905 0.0003281657422622154 4.343640962957684e-05 0.0003281657422622154 -0.0008054976481654076" free_energy=-69.56675814 pbc="T T T" +C 8.27879520 10.03339500 9.55421300 0.33171367 0.62955591 0.68693694 +C 7.69092020 11.39283540 9.88425060 0.42414667 -2.15213423 -5.38884082 +H 12.29394920 9.11992260 10.45185760 -5.00754906 1.31708410 1.32999727 +H 13.37957760 8.14565220 10.78766280 -0.07498145 0.12706787 -0.08017777 +H 8.27196100 9.75422860 8.52383420 -0.25756263 0.10675187 -1.15511048 +H 7.84179100 9.24752940 10.10899980 -0.66857494 -1.06040109 0.80779589 +H 7.70612240 11.62496140 10.83012580 0.11937241 1.22274931 5.39695949 +H 8.20366060 12.09125500 9.27373500 0.78841637 1.18854105 -0.43365458 +H 6.71193160 11.37876440 9.48232100 -1.56643888 0.05845434 -0.17085829 +N 9.71851880 9.99139100 9.90961560 0.36129223 1.98714130 -1.50275909 +O 13.13135240 8.90124500 10.22704480 5.09442008 -1.43680835 -1.26616692 +O 10.47978520 10.80083060 9.36853980 -0.09139558 0.79959071 -0.75877975 +O 10.11674380 9.19549620 10.70935840 0.54714110 -2.78759279 2.53465812 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=5.0 energy=-69.14345069 stress="-0.0008241376343019472 -5.02352667958741e-05 -0.000725762119421884 -5.02352667958741e-05 -0.0001234525815894367 6.408370879156447e-05 -0.000725762119421884 6.408370879156447e-05 -0.002036154926771479" free_energy=-69.14345069 pbc="T T T" +C 8.32362220 10.12862260 10.15595800 1.10517498 -0.05667777 2.96077679 +C 8.46872920 9.00309420 11.21018300 -3.05055811 -0.39809203 -4.88830518 +H 12.35718180 9.50669240 10.10911280 -1.75842027 2.48244327 -0.71509169 +H 12.80446420 8.55085600 11.03122280 -0.54829748 -2.07540419 6.36842266 +H 7.91360760 11.01265400 10.63167620 -0.00499137 0.58991886 0.17832516 +H 7.71486040 9.88573900 9.38830340 -2.18622964 -1.02354952 -2.68264126 +H 8.83394920 8.12570220 10.71550400 0.52305563 -0.81967620 -0.32269013 +H 9.04741640 9.25609600 11.95061560 3.34196653 1.50431513 4.24436570 +H 7.48377620 8.74379240 11.56210180 -0.69790172 -0.01315873 0.32837109 +N 9.61607380 10.54495640 9.53237820 -2.85890520 -1.42209406 3.62381340 +O 12.91815460 8.77692960 10.19043340 2.28698254 -0.39946669 -5.66009685 +O 10.52654420 10.60336420 10.29973140 3.85559166 0.30856169 2.81645942 +O 9.64741720 10.79380100 8.39568960 -0.00746754 1.32288024 -6.25170911 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=5.0 energy=-69.0062918 stress="-0.0011381385711954086 0.00014883807247226562 0.000409599691744547 0.00014883807247226562 -0.0018945164974910112 0.0001398943768684407 0.000409599691744547 0.0001398943768684407 -0.0002812094210780785" free_energy=-69.0062918 pbc="T T T" +C 9.87327720 10.31483660 8.97703940 -5.37016580 -4.82697465 1.75543148 +C 8.58014900 10.41667140 8.25419320 1.42053478 0.04976979 -2.08993026 +H 11.87088500 8.76893320 10.53711580 -5.46238619 -1.24854496 3.74307222 +H 13.32290920 8.63416280 10.52385300 1.19127777 -0.40466551 0.61428363 +H 10.44171560 11.05744500 8.86038940 4.64832064 6.20615825 -0.92476565 +H 10.34491000 9.42185580 8.74175620 1.23441893 -1.81933545 -0.37837406 +H 7.93167140 9.61410820 8.36406260 -1.12400077 -2.06679161 0.52460115 +H 8.04198300 11.25207400 8.51144940 -1.30606201 2.44715115 0.81060982 +H 8.74370480 10.49182180 7.16332060 0.22022997 0.02231271 0.10690211 +N 9.55998960 10.23634420 10.48472700 1.70506401 -0.63578412 -4.18750837 +O 12.57304680 8.93707520 10.03553640 4.30370512 1.64622895 -4.37860793 +O 9.03421800 11.16031200 10.97529540 -2.67718305 4.52960932 2.23019390 +O 9.89829160 9.24491940 11.04949080 1.21624660 -3.89913388 2.17409198 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=5.0 energy=-68.9407674 stress="-0.0015343336484166976 9.744623531083797e-05 -0.0009206094514495615 9.744623531083797e-05 -0.0005992240415545577 -0.00032598798610555785 -0.0009206094514495615 -0.00032598798610555785 -0.0010304409941868002" free_energy=-68.9407674 pbc="T T T" +C 9.28824820 9.16629320 10.14516160 0.50851658 2.17321553 -3.35780906 +C 10.34554280 9.06105520 9.02401980 -3.07197734 1.08580258 0.14706087 +H 13.25824200 9.13719340 11.47595520 -0.64813451 2.66731350 4.62566392 +H 14.20683860 8.50201460 10.61440920 5.43574310 -1.31122615 -0.69462852 +H 9.66329680 9.00811220 11.07529360 1.25227159 -0.36484259 2.91864627 +H 8.46411000 8.58071920 9.94278380 -1.90895460 -1.71379515 -0.45845265 +H 9.91032820 9.26617320 8.03981820 -0.13101700 0.13880556 -0.02743390 +H 11.14866420 9.68351400 9.20656400 1.89305680 1.54081204 0.42755409 +H 10.67703960 8.09720860 9.01832420 1.15598557 -2.99143547 -0.07133713 +N 8.70056520 10.59591040 10.10010140 6.99253855 -3.31811496 5.37980567 +O 13.34600080 8.69930740 10.70520320 -4.81850646 -1.32958923 -3.92317863 +O 9.26755360 11.38387480 10.84289440 1.06269376 1.59591368 1.39897610 +O 7.83833280 10.82558140 9.40517240 -7.72221604 1.82714066 -6.36486702 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=5.0 energy=-67.9289433 stress="-0.0022076147873346876 0.0005141001243600221 -0.0014592803874722475 0.0005141001243600221 -0.0009596760994004888 0.0010088045593830701 -0.0014592803874722475 0.0010088045593830701 -0.001896547503285101" free_energy=-67.9289433 pbc="T T T" +C 8.61822480 9.45841340 10.16398600 -0.11695585 3.07228693 2.07107842 +C 7.91301840 10.18949380 11.33085440 3.18810544 -3.22755740 0.78967203 +H 12.52894780 9.23457800 10.11112220 -3.01296272 3.11869958 -0.14304343 +H 13.21159220 8.28679300 10.93389320 0.67060229 -3.81080743 9.99067851 +H 7.94878900 9.19780100 9.44842000 -2.05471884 -0.59620531 -2.55393688 +H 9.12595660 8.63578160 10.46677040 1.72326805 -2.74856611 1.29931991 +H 8.67439020 10.43967180 12.08859820 -0.13662623 0.17577291 -0.02407447 +H 7.42066700 11.00618900 11.02719060 -1.96787488 3.28440619 -1.25994338 +H 7.24679720 9.49318540 11.79771220 -0.72732103 -0.54117008 0.38820543 +N 9.66002060 10.38895440 9.56718620 -13.13458099 -3.45686245 -3.04228290 +O 13.15784880 8.58864320 10.15195660 2.32006434 0.70502692 -9.83723644 +O 9.24706180 10.99863380 8.64131100 -1.82792900 3.28373880 -4.69056053 +O 10.65551620 10.44699880 10.01907640 15.07692943 0.74123745 7.01212372 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=5.0 energy=-69.09871354 stress="-0.0016422576299273386 0.0002451216020140793 -0.0006398425596100173 0.0002451216020140793 -7.191016177883801e-05 0.00025875295183935316 -0.0006398425596100173 0.00025875295183935316 -0.001330308632849575" free_energy=-69.09871354 pbc="T T T" +C 8.52218840 10.50937180 10.58145520 -1.05220933 -1.53569504 1.58911731 +C 8.51969260 9.13974180 11.33944940 -3.45606792 1.36365418 -3.34893478 +H 12.48177760 9.37889160 9.99546020 -3.34392438 2.62681984 -1.03573170 +H 12.93131180 8.29400280 10.81608300 -1.43205669 -3.46896242 3.84152765 +H 8.74532340 11.26345820 11.29631720 0.71322272 1.02669464 0.57191310 +H 7.56113460 10.73101000 10.20370280 -1.36496098 0.12049065 -0.70656499 +H 8.22848760 8.36290120 10.62145800 0.09827962 -0.22134029 0.01080099 +H 9.41339840 8.94983980 11.72158420 4.14790744 -0.91266922 1.81598962 +H 7.76639100 9.14732720 12.09803040 -0.63512102 0.18486700 0.75020966 +N 9.47535960 10.54571700 9.47150760 -0.71018005 -0.17851501 6.61952817 +O 13.19815020 8.85720980 10.17949920 4.75542942 0.85551300 -2.81993124 +O 10.60429760 10.51778260 9.85866320 4.96954624 -0.12890558 0.90405880 +O 9.09486720 10.57972360 8.39231060 -2.68986507 0.26804826 -8.19198257 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=5.0 energy=-68.88557316 stress="-0.001811822930327458 -0.0002512687769710339 0.0010583035465549092 -0.0002512687769710339 -0.0007726604008126593 0.0007303165174234953 0.0010583035465549092 0.0007303165174234953 -0.0006851170999186759" free_energy=-68.88557316 pbc="T T T" +C 9.79278240 9.80228080 10.54106720 -1.95475242 3.74065599 0.50519421 +C 10.01880100 11.01166340 11.47817280 -1.33369038 -5.70142856 0.85937551 +H 13.18936040 7.85308520 10.89841960 0.37620715 -3.81507103 1.44341819 +H 13.70068340 8.91637680 10.18281400 4.68766692 2.10368698 -3.28854995 +H 9.36698620 9.01399560 11.02533800 -1.25127919 -2.38195099 1.68836460 +H 10.63472040 9.53058300 10.06527180 3.10452393 -0.94536485 -1.92058216 +H 10.39012600 11.77535980 11.02231600 2.40784719 4.90356720 -3.10434062 +H 9.12618980 11.24303960 11.93957820 -2.24543479 0.72957575 1.13007192 +H 10.68386920 10.68792200 12.23146880 1.08330662 -0.39834661 1.10870420 +N 8.75189400 10.20839620 9.49649660 6.62562596 -0.36586912 -0.79241137 +O 12.97586800 8.69980880 10.64386260 -5.08141891 1.72364469 1.84303033 +O 7.63460620 10.20687280 9.79333340 -6.84008593 -0.03723559 1.89802695 +O 9.21899960 10.53972760 8.40695160 0.42148386 0.44413616 -1.37030181 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=5.0 energy=-68.63488902 stress="-0.0027658467377880743 0.0006285848120147529 0.00022072024108267405 0.0006285848120147529 -0.0012222347490142582 -0.0001476022723898681 0.00022072024108267405 -0.0001476022723898681 -0.00024253077030045252" free_energy=-68.63488902 pbc="T T T" +C 10.27042220 10.89128140 9.56627700 -2.02991623 -1.51743325 -4.75092067 +C 10.86786640 11.41252900 10.71611520 0.73195691 -0.58691809 2.59726605 +H 11.62856100 8.38763940 9.87567360 -8.48904092 -1.57534766 0.71413674 +H 12.91270840 7.77016400 9.80474300 2.33974455 -3.89929643 -0.01787044 +H 10.96116100 10.38192520 8.85486820 -0.11727252 0.25138803 0.43620150 +H 9.66104020 11.60379620 8.95965920 0.36708971 -0.01495962 0.40948135 +H 10.16719600 11.77171280 11.41113900 -1.32331438 0.63367379 1.23623060 +H 11.49203600 10.70265180 11.22219320 0.54715734 -0.74145791 0.40411351 +H 11.47027080 12.21157240 10.49049860 1.75175704 2.24181711 -0.75432070 +N 9.20714200 9.80274480 9.89131020 10.64274666 0.07910793 -1.63367361 +O 12.47045120 8.55305200 9.80612280 6.17814805 5.44770218 -0.68678782 +O 9.63353320 8.69102360 10.02224580 1.96849073 -4.42091086 0.22952616 +O 8.15463740 10.11009840 10.07290540 -12.56754694 4.10263479 1.81661735 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_nitroethane perturbation=5.0 energy=-69.3838268 stress="-0.001075026153570996 -0.0009585150663559103 5.084379521112034e-05 -0.0009585150663559103 -0.0011066147558155656 -2.5040747367769856e-06 5.084379521112034e-05 -2.5040747367769856e-06 -0.0004173323660572042" free_energy=-69.3838268 pbc="T T T" +C 9.84281000 10.50196920 10.94540420 -5.23890880 -1.72217002 0.88276002 +C 8.86516800 11.61832720 11.24219780 1.56563626 -0.76016668 -0.14593562 +H 12.24980820 8.11236300 9.92431680 -1.21769685 -2.49514216 -2.39624137 +H 13.34600460 8.87668280 10.41767900 2.71389653 0.72598718 -0.09863990 +H 9.72919640 9.68663900 11.66803400 0.21528096 0.01612232 0.12075088 +H 10.77276280 10.78809320 10.85326580 5.07666937 1.65321083 -0.38248962 +H 8.90715200 12.35985020 10.51065860 0.17370586 1.46416897 -1.55199374 +H 7.88292740 11.30290080 11.31984540 -2.24816385 -1.01396742 0.13730257 +H 9.11676100 12.07066220 12.15428120 0.52594387 0.75154292 1.66100105 +N 9.47252640 9.88247800 9.63866960 2.68281349 4.40277109 0.07474304 +O 12.44151140 8.73868680 10.56325020 -1.51695626 1.77436952 2.49360857 +O 8.92096900 8.86338480 9.61558260 -3.49492167 -6.36370820 0.51945555 +O 9.78152860 10.49399580 8.62278940 0.76270109 1.56698165 -1.31432142 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=5.0 energy=-81.68695375 stress="-0.000536512297608481 0.00033467103628828583 -0.0003195084008555769 0.00033467103628828583 -0.0014657463537493158 0.00013064781827579143 -0.0003195084008555769 0.00013064781827579143 -0.0005242611389377228" free_energy=-81.68695375 pbc="T T T" +C 9.54916840 10.50954180 9.36854160 5.00722561 -1.31347122 4.17496527 +C 9.12149960 10.72052740 10.79580880 -1.73139115 -0.69373116 0.92365547 +C 11.09248320 10.91787800 9.24371640 -4.91723929 2.68434651 -2.99057815 +H 11.44521580 7.52479100 9.63151220 -4.45297467 -1.13733946 1.20144178 +H 12.82055420 7.00202960 9.58472660 1.59088088 -2.23560562 0.55283166 +H 9.53440820 9.47092660 9.22470100 -0.28347655 -1.97963357 -0.63544627 +H 8.93561120 10.94511660 8.73170260 -2.75518318 2.42249527 -3.29681375 +H 9.22423200 11.74695120 11.08638300 -0.01384546 1.10770144 0.14212357 +H 9.72343560 10.19566380 11.54154900 0.50195128 -0.37085877 -0.17248761 +H 11.10973160 12.00777560 9.34232280 0.33887750 0.24448076 0.25050741 +H 11.71549860 10.47672300 9.87448680 2.61776248 -2.19809757 2.99989411 +H 11.35715620 10.72779980 8.22850120 0.66573998 -0.33712443 -1.00321638 +H 7.54711480 9.45435820 10.93255500 -1.18667442 -7.08918899 -1.60896310 +H 7.10002320 10.89373480 10.57379000 -0.88075888 0.51301636 -0.50052215 +N 7.69984580 10.32271240 11.13086080 2.64494528 7.00781418 1.71971552 +O 12.28848420 7.73443640 9.40515420 2.85416059 3.37519629 -1.75710738 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=5.0 energy=-82.19734888 stress="-0.0013917908743959623 -9.707653200078452e-05 -0.0004436629462518743 -9.707653200078452e-05 -0.0008507844904885532 0.00022239360840385072 -0.0004436629462518743 0.00022239360840385072 -0.00027875516606714424" free_energy=-82.19734888 pbc="T T T" +C 9.17173600 11.27603020 10.37441320 -0.17180995 -2.21115969 2.30553836 +C 9.57383640 9.80413740 10.10855920 -3.64339695 2.63480177 -4.60651977 +C 8.81635040 11.45102220 11.88518040 2.78123630 3.59846062 -3.33839272 +H 11.49049760 8.41342340 9.07658620 -1.93367439 0.84811166 -1.00771686 +H 12.50210380 7.35422060 9.14822200 1.43974210 -4.51113567 -2.01129654 +H 9.96215000 11.90519400 10.07695400 1.31572271 1.08237518 -0.26653476 +H 8.33072060 11.52536660 9.81052800 -1.66791663 0.46488349 -1.33617856 +H 8.73009280 9.15503240 10.27770380 -0.58433708 -0.46879486 0.09561353 +H 10.28783260 9.53018560 10.70559780 4.42529582 -1.60949826 3.65911507 +H 8.05288520 10.90617160 12.18543360 -3.87273505 -2.77419292 1.35856225 +H 9.66704480 11.23267280 12.43289460 1.91539337 -0.72332241 1.48652398 +H 8.62991060 12.51047040 12.07767660 -0.31872038 0.23115099 0.10591388 +H 10.56070580 10.31073620 8.38262520 2.16599041 3.09267478 -1.23955363 +H 9.23716880 9.47217400 8.06958900 0.11858012 0.04609150 0.03913022 +N 10.03967820 9.58320440 8.69463920 -2.53001559 -3.30384944 1.74375634 +O 12.27911560 8.13667420 9.51767920 0.56064518 3.60340324 3.01203921 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=5.0 energy=-81.96141952 stress="-0.0006411146478264727 0.00015199323647501823 0.00026797096801076977 0.00015199323647501823 -0.0008658380867568331 -0.00016662452599433165 0.00026797096801076977 -0.00016662452599433165 -0.0010306320655056708" free_energy=-81.96141952 pbc="T T T" +C 9.84154160 10.21416460 10.70250680 0.85055299 -0.34883280 -0.16159895 +C 8.94132980 10.89632920 9.76000140 -1.09305271 -0.90375942 -1.73216904 +C 11.29233420 10.71115860 10.58902380 -3.16032078 1.13046097 7.95693072 +H 11.42253280 7.75908480 9.63050340 -3.11515092 0.15402555 2.51361437 +H 12.80252400 7.43825840 9.46422420 3.51673674 -1.43379323 1.84066084 +H 9.41224580 10.30640320 11.68822480 0.09231671 0.16622150 0.93659362 +H 9.79703540 9.15967340 10.47759600 0.05446618 -0.97553495 -0.11962300 +H 9.30270780 10.82795700 8.73823260 0.49025202 -0.25068055 -0.56343180 +H 8.91024440 11.91576540 9.91118860 0.21742107 2.76328900 0.72756928 +H 11.68111320 10.62101420 9.72582800 2.83441520 -0.75814026 -6.50047972 +H 11.29936560 11.77179020 10.93534000 0.14178609 -0.23372851 -0.41885914 +H 11.89148560 10.19366340 11.36758640 0.08274684 -0.00002465 -0.42360652 +H 7.08097460 10.59912580 10.58072960 -0.05235539 0.19428212 0.05046746 +H 7.45381300 9.60268700 9.44714680 -0.42996086 -4.62239658 -1.33778430 +N 7.53835960 10.50927900 9.66880920 -0.02983954 3.83829364 1.60127948 +O 12.08562620 7.75383100 9.00886020 -0.40001364 1.28031815 -4.36956329 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=5.0 energy=-81.85827731 stress="-0.001633238280991399 0.0006097968709043842 0.0005012955310750718 0.0006097968709043842 -0.0004581072963313584 0.0003549192658397828 0.0005012955310750718 0.0003549192658397828 -0.0009855393528408675" free_energy=-81.85827731 pbc="T T T" +C 9.23998980 9.77925220 10.25894480 -0.43696469 1.76527398 -3.81968995 +C 9.36583980 11.34038480 10.19699700 -0.33732654 -2.22731090 0.88073006 +C 8.34815960 9.12669060 9.16174120 0.96824718 3.23199228 0.44958074 +H 11.64924760 7.56671560 9.39202800 -0.94767127 -0.81701612 -0.01725377 +H 13.13492880 7.58694560 9.41376220 5.54824304 -4.22754190 0.08848111 +H 10.20244480 9.40829400 10.15792560 2.34975308 -0.94803247 -0.19897709 +H 8.91648120 9.51734060 11.16391740 -1.54580657 -1.14013932 4.06541338 +H 8.39768520 11.71929560 10.27659860 -2.10081783 0.93794312 0.39386880 +H 9.63699000 11.58674240 9.22291100 1.03919699 0.68775865 -2.00686275 +H 7.36305500 9.54492360 9.21992260 -1.07037039 0.17153830 0.13676333 +H 8.71109580 9.42901860 8.18500860 0.30156052 -0.06572044 -0.55467368 +H 8.30211560 8.10057360 9.22027500 -0.07200386 -2.63559861 0.22587935 +H 11.09051080 11.62975700 11.03404040 4.05011508 -1.15433375 -0.40050938 +H 9.95417740 11.74150460 12.04846900 -1.39831706 -0.97001729 4.39967888 +N 10.21440220 11.95424440 11.17460800 -1.73514733 2.33712027 -3.56508754 +O 12.42923920 8.10175140 9.40220560 -4.61269035 5.05408421 -0.07734147 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=5.0 energy=-81.41830134 stress="-0.00035866147498337037 -0.0003613006097361223 -8.848958857557687e-05 -0.0003613006097361223 -0.0019905220489408854 0.000206966170704967 -8.848958857557687e-05 0.000206966170704967 -0.0008838921387411623" free_energy=-81.41830134 pbc="T T T" +C 9.69489720 10.48004540 9.55075180 1.30252339 -1.87769926 4.85145604 +C 8.81542040 10.89934360 10.78042340 -2.40171397 -1.40105802 -4.86500655 +C 11.15038420 10.12705980 10.09531400 -2.80874733 -1.51214193 -2.86114936 +H 11.94230500 7.57450200 9.37502900 -3.26622825 4.18856544 2.35135688 +H 13.19194100 6.88344380 9.48174200 2.89278580 -0.33438317 1.65060574 +H 9.27146140 9.60399980 9.13405100 -0.56359025 -1.13642204 -0.78713409 +H 9.74662400 11.21774160 8.86325880 0.11856262 2.67630648 -2.42548435 +H 9.26081500 11.63294640 11.26651360 2.28582261 3.73817667 2.44549746 +H 8.70181080 10.10307060 11.44843380 -0.30445170 -1.59406809 1.13043810 +H 11.60619420 10.91648960 10.53636380 1.52907228 2.70067129 1.45499508 +H 11.10406280 9.30867620 10.76105420 -0.22268382 -1.08083990 1.24828175 +H 11.72813600 9.77171340 9.25899260 0.70598125 -0.00190412 -0.64551348 +H 6.98079360 10.63983980 9.95281260 -1.06356519 -1.15122931 -0.79718743 +H 7.51016260 12.07868140 9.80916520 0.55338434 7.29037156 -5.86994370 +N 7.46454180 11.39238660 10.36017220 0.86056089 -6.64048277 7.13561750 +O 12.41849720 6.93130140 8.99256100 0.38228733 -3.86386283 -4.01682960 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=5.0 energy=-81.17507138 stress="-0.0009242494621227219 5.2470238866688626e-05 -0.0010863631745736682 5.2470238866688626e-05 -0.0006661365021461185 -5.08801020697056e-05 -0.0010863631745736682 -5.08801020697056e-05 -0.0014292619117464032" free_energy=-81.17507138 pbc="T T T" +C 9.70753120 10.23388360 9.56298740 5.19090817 3.16683062 7.38998777 +C 8.87606760 10.91715080 10.73473300 -5.07095372 -4.18554440 -7.71737427 +C 10.95622600 11.13576780 9.21481760 -2.18008227 -1.24028980 1.98301275 +H 11.64589840 7.64856100 9.38183940 -4.70306895 -1.93796520 0.01050987 +H 13.07633340 7.25617400 9.49243880 0.33727124 -0.38931027 0.05830858 +H 10.12329760 9.35342160 10.03119240 0.13427916 -0.92268591 0.03409350 +H 9.19351360 10.00630540 8.79768100 -4.12853311 -1.54636040 -5.75747362 +H 8.47854000 11.78881420 10.31824720 -0.63472060 2.00610685 -0.61174619 +H 9.38681080 11.13354280 11.49654540 4.26947266 1.41793610 6.33437511 +H 10.60276300 12.02740000 8.83350320 -0.77729759 2.29438348 -1.18489730 +H 11.52745380 11.39969460 10.08905600 0.37705423 -0.11404741 0.71892310 +H 11.57013960 10.67398920 8.53409220 1.70817422 -1.22504732 -1.82238801 +H 7.98691520 9.27639400 11.50922820 0.39756502 -1.92956551 0.96590688 +H 7.11287480 9.87323300 10.36509640 -2.79492167 -1.01397365 -4.18116673 +N 7.65646140 10.09266320 11.08611180 3.50296436 3.29473508 3.85132201 +O 12.47160740 7.99365280 9.37795960 4.37188885 2.32479774 -0.07139344 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=5.0 energy=-80.72660422 stress="-0.00034850419282812697 0.0006095337788117099 -0.0007130340907293809 0.0006095337788117099 -0.0007283893453752237 -0.00034530445196719723 -0.0007130340907293809 -0.00034530445196719723 -0.0021851798013703735" free_energy=-80.72660422 pbc="T T T" +C 9.62275500 11.30567320 9.79637920 2.63991662 -6.83540208 -3.39810793 +C 9.10986600 9.99877220 10.54417960 -4.87627251 1.93965566 -8.03503917 +C 11.18169140 11.22645540 9.69751340 -3.00916668 1.74266188 -3.08241806 +H 11.42306920 7.57045660 9.78865140 -1.36642097 -0.14636819 0.59614894 +H 12.77891960 7.13394220 9.53410840 3.43340241 -3.85504458 0.89722579 +H 9.22475620 11.26936220 8.74219900 0.05260829 0.14085562 0.76065102 +H 9.30230420 12.10266000 10.24123840 -1.90429908 5.04420318 2.85587988 +H 9.50126480 9.93969680 11.40564240 2.62554881 -0.50485214 6.92039366 +H 9.36037040 9.12828200 9.96219120 0.60424968 -0.57224415 -0.41195306 +H 11.57975820 11.20820680 10.60288800 1.98084422 -0.01543603 4.43165615 +H 11.53578700 10.38574140 9.17680140 0.28612089 -1.48884513 -0.93422626 +H 11.55728220 12.10569560 9.17790420 0.22461284 0.36945447 -0.18020687 +H 7.18195700 10.00356660 9.81897180 -4.98167014 0.60302728 -10.67252877 +H 7.31991240 10.71697280 11.15065880 -0.90433394 1.23244986 0.97636041 +N 7.57814520 9.95844340 10.58009980 7.27464111 -1.65647721 10.75410907 +O 12.22720020 7.81414680 9.35463500 -2.07978154 4.00236156 -1.47794481 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=5.0 energy=-81.95724415 stress="-0.0009216897505735968 -1.6520687954355153e-05 0.00013509328321862878 -1.6520687954355153e-05 -0.0013733473335176508 0.0008529441587517641 0.00013509328321862878 0.0008529441587517641 -0.0007524160409968205" free_energy=-81.95724415 pbc="T T T" +C 8.69645280 10.02676760 9.84498300 1.31717381 2.47679083 -2.98907760 +C 9.67532620 11.11393100 10.28998080 -0.60870368 -1.22102064 2.23701862 +C 9.23042520 9.21620240 8.68484700 -1.31022472 1.37787665 -0.68174491 +H 12.45696880 7.00579740 10.19257760 -1.91017915 -8.11562650 1.63092364 +H 13.48586940 7.84777560 9.68239980 2.30727600 0.27211742 -0.97466826 +H 8.49180200 9.43410120 10.61922380 -0.90015720 -2.68199735 3.47215237 +H 7.77420280 10.50344520 9.55471260 -0.79946788 0.38520288 -0.20908669 +H 9.89038760 11.74560180 9.50951100 0.54380214 1.73257583 -2.27116006 +H 10.62192980 10.65506400 10.56922600 0.41556403 -0.27481070 0.12693520 +H 9.41251780 9.82490540 7.79227280 -0.02842491 0.27246849 -0.11280013 +H 10.12652760 8.76023460 8.90883800 2.40431627 -1.16455234 0.73021869 +H 8.55666400 8.44567420 8.38391500 -0.85223489 -0.81822921 -0.27487805 +H 9.09097980 11.41048440 12.19347080 -0.46974750 -1.99384712 2.95605569 +H 8.43607220 12.38539220 11.21382360 -3.64493487 2.11359848 -0.95665741 +N 9.24761580 11.95419280 11.42579240 3.96153306 -0.21096792 -2.01461488 +O 12.62835740 7.83418420 10.03632760 -0.42559052 7.85042119 -0.66861621 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=5.0 energy=-81.85265494 stress="-0.001042884166644307 0.000449818453623512 -3.0380033866488438e-05 0.000449818453623512 -0.0009221098041377687 -0.0005849818914047157 -3.0380033866488438e-05 -0.0005849818914047157 -0.00043557239628895733" free_energy=-81.85265494 pbc="T T T" +C 9.83438340 11.18636700 10.04198060 1.99119874 -7.25451226 -3.66207586 +C 8.89448420 9.96355940 10.32168580 3.54935415 0.97124923 3.07719464 +C 9.82160120 11.45994460 8.58273520 1.04235964 1.83497860 -0.96223591 +H 11.24616960 7.84958380 9.57345800 -3.27246762 -2.53613405 -0.21143515 +H 12.74282080 7.84583720 9.49550660 0.09807645 -0.05204300 -0.00803411 +H 9.61705780 11.94758080 10.58212940 -1.58974537 5.24046025 3.78534137 +H 10.86072500 10.81505420 10.25498760 -0.20340614 0.31491478 0.38899401 +H 9.09240900 9.15662280 9.67394360 0.61227273 -1.25581615 -0.91634044 +H 7.95557620 10.23929960 10.14861340 -4.38203643 1.28468370 -0.89735615 +H 10.10969120 10.68027400 7.90703600 0.39878520 -1.17252362 -0.10260240 +H 8.88338840 11.77997660 8.21524840 -1.68908205 0.44747059 -0.33397088 +H 10.48696820 12.30160180 8.28604860 0.01878225 -0.12478120 0.29444551 +H 8.68914560 10.16756980 12.34417460 -1.36435431 3.69386469 3.15666977 +H 9.85795600 9.22448380 11.91804100 2.11082369 -0.67340606 0.74042738 +N 8.93964220 9.50077600 11.74494760 -0.46888520 -3.30154111 -4.57738761 +O 11.96139820 8.40493460 9.61883700 3.14832427 2.58313562 0.22836584 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_h2o_propylamine perturbation=5.0 energy=-82.01605271 stress="-0.00035982821276729 0.00041340063348900915 0.00012922027279153766 0.00041340063348900915 -0.001099770210802467 -0.00012343639111476418 0.00012922027279153766 -0.00012343639111476418 -0.0010658678499173868" free_energy=-82.01605271 pbc="T T T" +C 8.89399380 10.05040040 10.50376740 -1.54324619 1.17730454 -2.47586184 +C 9.82974680 11.08399460 9.83558980 2.16251227 -6.02499700 -0.17664210 +C 7.41991340 10.09192380 9.98474020 4.51518000 2.28645205 -1.26985413 +H 11.29848100 7.62935480 9.61860120 -0.11263968 0.03987100 -0.01007236 +H 12.77992180 7.59969140 9.47401360 3.45231119 -2.52365163 0.59722607 +H 9.25352260 9.07191040 10.41457440 0.95895233 -1.82288076 -0.46135723 +H 8.87020140 10.22810420 11.50703500 -0.01951787 0.72395038 3.31212559 +H 9.43774980 11.98121160 9.86487980 -2.07346522 4.94644601 0.21983620 +H 9.94356080 10.76992840 8.79826360 -0.16796094 0.18337062 -0.57177675 +H 7.08984220 11.08395780 10.06813820 -0.87544819 1.73919601 0.40319356 +H 7.43359080 9.91910620 8.94538140 -0.11420971 -0.58185075 -1.69191378 +H 6.80678320 9.46855140 10.43852000 -2.97957057 -3.13241910 2.33889179 +H 11.69040920 10.20643680 10.22766120 -0.23958761 -0.07158832 -0.37821976 +H 11.18731900 11.23047760 11.30542120 -0.02394196 0.83342601 3.86833356 +N 11.18641940 11.08604560 10.36740000 0.40940788 -0.26015621 -3.14165717 +O 12.07132920 8.14585240 9.33868460 -3.34877573 2.48752714 -0.56225166 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2,4-trimethylbenzene perturbation=5.0 energy=-179.17217409 stress="-0.0014556616790697336 0.00029561645317449886 -0.0002413008309951242 0.00029561645317449886 -0.0028769611353450103 -0.0002112838407484519 -0.0002413008309951242 -0.0002112838407484519 -0.0007792556225022155" free_energy=-179.17217409 pbc="T T T" +C 9.24019500 10.14604600 6.88140200 1.00659749 -5.89185943 1.84809543 +C 8.56241620 9.52278140 8.12543620 -1.38933038 3.21065124 -1.43946044 +C 10.79814020 9.57220940 11.09507920 2.12409102 1.12739664 -0.37507304 +C 10.52888960 10.92134400 11.15707800 1.12432572 3.54134068 -0.49931291 +C 8.49408420 9.13395780 11.97784480 2.41207506 3.86130082 -1.14466469 +C 9.82805200 8.76043160 11.48543760 -4.55797270 -1.47045760 1.70072856 +C 9.33568400 11.40893100 11.59065660 -3.94596762 -1.55860351 1.50340813 +C 8.20679120 10.54390160 12.04242300 12.35471797 -4.63212493 -4.51136924 +C 12.15462420 9.09723140 10.65966980 -5.24906124 -1.22120032 -3.54818250 +C 11.56892320 12.01684360 10.74480860 -1.55379140 -4.03249441 0.67819956 +C 7.50854640 8.20595160 12.42298160 -1.75042517 -1.09207431 -1.37722358 +H 8.96204340 11.05693080 6.66022180 -1.60574190 4.90933877 -1.06950775 +H 9.14881000 9.45724500 6.05483620 -0.29719511 -0.25366957 -0.63449596 +H 8.91859220 8.59884600 8.35225980 1.22634771 -2.91563154 0.54895565 +H 8.69031960 10.18294260 8.97055020 0.06132248 0.32952889 0.57335157 +H 7.48989940 9.46580000 7.90894100 -0.15166044 -0.08980224 0.06263943 +H 9.93379300 7.71129500 11.46613960 0.56751816 -1.54142810 -0.12935973 +H 9.09574380 12.45374260 11.65719980 0.32313944 0.77547319 -0.15885523 +H 7.40778460 10.87427360 12.32790880 -9.01140644 3.83816857 3.23201192 +H 12.10608340 8.05110020 10.65434780 0.29901059 -1.98016208 0.18887402 +H 12.28255160 9.34857880 9.61244280 0.36683376 0.39281122 -0.51045963 +H 12.88670820 9.41967420 11.19795620 4.70346282 2.19036036 3.46075810 +H 12.43351280 11.84445260 11.28374400 2.17656794 -0.16762493 1.52978359 +H 11.84551440 11.83684200 9.76658240 0.56842567 -0.18011129 -2.61688046 +H 11.25188740 12.96933140 10.86853060 -1.29071772 3.09389925 0.47777835 +H 7.42746160 7.30963600 11.82004500 0.10155962 -0.53492505 -0.55391519 +H 7.66070860 7.84940200 13.37518000 0.72516282 -0.92498911 2.75552437 +H 6.50252860 8.60585460 12.46093720 -0.48441435 0.49891583 -0.15718883 +N 10.68200680 10.17198400 7.13928360 0.71368639 -2.54952224 -0.45651365 +O 11.20127600 11.22053380 7.34146900 1.21675142 4.53012125 0.78349311 +O 11.36588560 9.13268600 7.14528400 -0.78391160 -1.26262603 -0.16113896 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2,4-trimethylbenzene perturbation=5.0 energy=-178.70017037 stress="-0.0021588963945016765 0.0005334847974333893 -7.12076175116286e-05 0.0005334847974333893 -0.002887630445942905 0.0001155343347274488 -7.12076175116286e-05 0.0001155343347274488 -0.0013460541753025686" free_energy=-178.70017037 pbc="T T T" +C 9.40019400 9.98798300 6.83779880 1.86156498 -7.13458479 3.56262413 +C 8.63662200 9.35835380 7.98997820 0.30969841 -0.07248533 -2.04663610 +C 9.01907920 10.89487180 11.50978280 4.87140077 -3.55834745 -1.06397604 +C 10.37443420 10.99456100 10.89445540 -3.01814316 1.57448371 0.53272090 +C 9.66035000 8.59649480 12.09374540 4.82506165 -4.81479736 -0.18052179 +C 8.78889940 9.57874600 12.09781900 1.40605474 4.46935208 -2.25745577 +C 11.23212480 9.88696560 10.90499620 1.51711836 5.40376454 -2.48502100 +C 10.96748000 8.75628020 11.45360860 -3.62589234 -3.41740280 2.83042472 +C 8.04289440 11.94254220 11.47689360 1.97307009 0.70333979 3.36430460 +C 10.76949540 12.34640480 10.23031460 -2.78122779 -3.20304300 2.46149034 +C 9.44974540 7.14077900 12.72781180 -4.60149993 5.68340981 -1.79626208 +H 9.16343640 10.87779900 6.61393080 -1.82577860 6.81235367 -1.69840918 +H 9.38683060 9.30519960 6.05521760 -0.36653353 -1.13503214 -2.09960441 +H 8.92109680 8.37713060 8.24785880 0.74268936 -1.48251580 -0.06296619 +H 8.73134620 9.90228820 8.83944440 0.35504595 2.04109418 2.89594987 +H 7.62240840 9.33145780 7.74877380 -2.09860727 -0.04795200 -0.54104576 +H 7.91507120 9.44866620 12.53290300 -4.49024269 -0.67327488 2.21416785 +H 12.17528520 10.10370220 10.41310000 0.46904647 -0.29976114 -0.16182940 +H 11.66273820 7.96526980 11.43831260 0.78792486 -1.17648211 0.07830689 +H 7.22778700 11.63010160 12.02602240 -2.40531881 -0.62252219 1.09437523 +H 8.43821980 12.80753440 12.04258280 -0.05539302 0.24219475 -0.24370007 +H 7.79218780 12.23762620 10.55612060 -1.12710902 1.31940577 -3.86865442 +H 10.03504600 12.61569940 9.55378620 -1.59741202 0.46896357 -2.04399584 +H 10.68930500 13.08835500 10.94514140 0.23405701 1.87639092 1.92389259 +H 11.67171940 12.31609260 9.81135400 3.87380738 -0.09251396 -1.83975712 +H 8.83008500 7.31469640 13.57505240 -0.48440778 -0.11333646 1.35897833 +H 8.81303720 6.61766420 12.06835000 -0.72890587 -1.05854542 -1.14322783 +H 10.24961540 6.63385380 12.93907280 4.92731403 -2.69098156 1.17251600 +N 10.83986260 9.96422500 7.21099920 -0.99687783 -0.28249520 -0.35680726 +O 11.40696620 11.00836100 7.19398680 1.69723773 4.86766108 -0.23958994 +O 11.42504140 8.95447700 7.49606360 0.35225786 -3.58634025 0.63970876 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2,4-trimethylbenzene perturbation=5.0 energy=-179.25160935 stress="-0.0008542859583836465 0.000991340086592281 -0.0004543977302804992 0.000991340086592281 -0.0032426742423727673 -0.00019024750208113884 -0.0004543977302804992 -0.00019024750208113884 -0.0016979553531630213" free_energy=-179.25160935 pbc="T T T" +C 9.81498600 10.06643000 6.94224760 -1.71036228 0.70010421 0.79955753 +C 8.67684160 9.32643640 7.61764340 2.84825039 -2.50030673 -3.34687752 +C 10.77678980 9.95262840 11.62676840 0.15161467 -3.24937126 0.65544056 +C 10.14407940 11.10694400 11.39086300 -3.66383548 3.88499488 -1.12702841 +C 8.55601460 8.85734880 11.47735620 5.69775616 -10.53265298 2.28541426 +C 10.00249200 8.75437520 11.69356420 -3.75065973 5.90857522 -1.36879862 +C 8.67285540 11.09216480 11.15706020 4.64491137 3.59479172 0.26562950 +C 7.99650420 9.94636820 11.22651420 -4.94626158 5.59122967 -1.62966483 +C 12.24765080 9.90826320 11.81678840 -1.82480834 -1.79269131 -0.46353346 +C 10.89458280 12.47366800 11.33279000 -1.94788559 -3.99591073 -3.17729974 +C 7.77272820 7.48943040 11.58847680 3.62513313 1.72546662 1.43989188 +H 9.53462040 11.04331100 6.58144720 -0.35398310 0.52767937 -0.27377975 +H 10.25070440 9.53035020 6.16992480 0.78688666 -1.38673795 -1.82721620 +H 9.03476660 8.37738560 7.99536160 0.18863265 -0.42973382 0.25363172 +H 8.28399980 9.84595500 8.34372580 -2.15725901 2.97990406 4.15685064 +H 7.94139300 9.12319160 6.88885060 -1.14694999 -0.29221255 -1.07997918 +H 10.45993840 7.90661580 11.87782580 2.09006325 -4.50426017 0.90219740 +H 8.23439240 12.08469800 10.94424680 -0.10901525 -0.52073393 0.07238887 +H 6.94104920 10.01801040 11.05449940 -0.96500721 -0.18623808 -0.11582226 +H 12.56792040 8.92342780 12.05124860 0.41657867 -1.22324179 0.33489988 +H 12.71692960 10.18024380 10.94089420 1.28504683 0.75117717 -2.32979824 +H 12.56338380 10.53428720 12.55128880 1.01346949 2.10500660 2.48660502 +H 11.38574640 12.62549880 12.16773700 2.67106658 0.84081603 4.52368821 +H 11.59352840 12.44658540 10.52755180 0.86050975 -0.06158733 -0.88283627 +H 10.26511020 13.26046560 11.15227120 -1.98261057 2.09960360 -0.43986873 +H 8.41240660 6.63288560 11.40730700 0.35160190 -0.24671724 -0.31450693 +H 7.43231140 7.37673520 12.58885460 -0.57557831 -0.08007309 1.27158466 +H 6.98356300 7.48618200 10.96749100 -3.07272610 -0.10423729 -2.45077635 +N 10.88817060 10.31437540 7.85957620 1.67155463 -3.49449504 1.65076740 +O 11.25908640 11.41022900 8.10840100 0.55428799 5.10597051 0.21289461 +O 11.46960360 9.34834920 8.40643660 -0.65042156 -1.21411836 -0.48365565 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2,4-trimethylbenzene perturbation=5.0 energy=-179.05159067 stress="-0.0013324532590757924 0.00022567499444565607 -0.0005215134019261805 0.00022567499444565607 -0.003259139131235537 -0.00019555232920797342 -0.0005215134019261805 -0.00019555232920797342 -0.0016068369283247503" free_energy=-179.05159067 pbc="T T T" +C 9.31697980 9.89915340 6.72405240 0.44794910 2.08174103 6.50872553 +C 8.43081900 9.43552940 7.92898860 0.78535441 -2.66277616 -5.98578760 +C 10.21420800 10.96165760 11.07525320 -1.42845332 -1.47110264 0.97277151 +C 9.17926880 10.97350900 12.02928280 -0.24007574 0.39494345 -0.29152869 +C 10.29431860 8.51735120 11.26907280 -1.88013233 -2.95119924 1.88288758 +C 10.72720940 9.65718940 10.75125700 0.74331897 3.23309302 -0.94937059 +C 8.72040740 9.71439240 12.57825900 -3.42776410 8.20654003 2.42996783 +C 9.20842940 8.61279460 12.23984660 3.77721034 -8.27901259 -2.50727405 +C 10.66184800 12.22328340 10.42476340 4.57743899 -3.50211675 2.77663364 +C 8.52807040 12.32104420 12.42218480 2.04136105 -4.70118843 2.55749064 +C 10.86436220 7.13230320 10.88936760 0.86079376 4.42172977 0.61516190 +H 9.14262820 10.92225420 6.53086080 -0.03551219 1.38121914 -0.37117006 +H 9.24559300 9.36385320 5.92173100 -0.66038307 -3.59027974 -4.85127920 +H 8.67184760 8.41531220 8.10637660 0.30075955 -1.16490218 0.53602905 +H 8.51912320 9.97465720 8.72962060 0.67575958 3.37470565 4.74623975 +H 7.44231980 9.43338340 7.55772020 -1.60176580 0.14072584 -0.29825084 +H 11.51093420 9.65457140 10.02884620 0.84568081 -0.15169094 -0.77450862 +H 7.90090660 9.80094940 13.33307600 0.42712514 -0.15026533 -0.43882345 +H 8.85787380 7.63133360 12.66345480 0.15990845 0.82242176 -0.25216043 +H 11.46455040 11.97909520 9.74902600 0.40188791 0.00916523 -0.78785647 +H 9.95764220 12.71916080 9.98299700 -4.38058542 3.05981817 -2.75461638 +H 11.13281520 12.83167560 11.18311520 0.14869090 0.70933743 0.49437708 +H 9.25168020 12.91611860 12.86621380 1.75871051 1.54551277 0.87251054 +H 8.13135760 12.79678400 11.66514960 -2.21352297 2.53660042 -4.22499637 +H 7.81382560 12.15242980 13.18194540 -1.26231690 -0.25347005 0.93738180 +H 11.02967040 7.11949340 9.86962680 0.31793338 -0.15753642 -2.56686102 +H 11.81981960 7.02711660 11.33316800 1.33574538 -0.25131334 0.75917846 +H 10.28695420 6.36292460 11.15798880 -2.55330123 -3.04796481 1.20731982 +N 10.80131600 9.78716500 7.17273740 -5.50958050 3.96173444 -2.34497890 +O 11.36673060 10.83147860 7.22813280 2.59308146 3.98403825 0.46527781 +O 11.22691400 8.74309580 7.38778000 2.99468387 -7.52850777 1.63750972 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2,4-trimethylbenzene perturbation=5.0 energy=-178.94718588 stress="-0.0017368764241550967 0.00040852818066536105 -0.0006462378595207623 0.00040852818066536105 -0.0022710558765881603 -0.0004915622346347497 -0.0006462378595207623 -0.0004915622346347497 -0.0013718623911154755" free_energy=-178.94718588 pbc="T T T" +C 9.55915840 10.51973440 6.24506640 -0.63064567 -1.42667868 2.71442746 +C 8.29135180 9.88136020 6.84242080 2.41193534 -1.89499542 -5.33280648 +C 10.28259000 10.18755760 12.60791740 4.26512228 -2.29817908 0.46947154 +C 9.04393840 10.61957920 12.20247220 1.02364410 3.14829591 4.18176535 +C 10.31103520 8.58709400 10.82882360 -3.03048468 -1.50396718 -3.80741455 +C 10.95934720 9.11542060 11.88202420 -4.07789038 3.31307406 0.86330704 +C 8.39557740 10.10616480 11.16699340 2.41808645 -4.40480821 -3.20496525 +C 8.97572660 9.02757200 10.37428340 4.82053445 4.40160842 8.34352579 +C 11.16109100 10.70318800 13.82088160 -6.88600733 2.10117195 -2.32020385 +C 8.45789520 11.78725380 13.06276660 -0.61688095 -5.30878976 -0.12878020 +C 10.90315140 7.44937280 10.01021620 -0.03582928 1.27411387 0.40627903 +H 9.40796000 11.49294300 5.99362120 -0.53615371 3.12418432 -0.76416234 +H 9.98452880 10.01061600 5.45284340 0.69817915 -1.47163350 -1.82844400 +H 8.53283760 8.86953860 7.05084940 0.14860800 -1.27098369 0.65094122 +H 7.93841660 10.36538820 7.61409160 -1.90964469 2.68755049 4.23060787 +H 7.57053460 9.82422240 6.02109220 -0.36356344 0.18402794 0.01208531 +H 11.87466840 8.77199420 12.14073280 3.02595043 -0.97339581 1.01597700 +H 7.49400260 10.45416320 10.90100700 -3.52858680 1.38514030 -0.99518757 +H 8.50782980 8.65409520 9.63437480 -3.17754127 -2.86236199 -5.40053044 +H 12.00342160 10.24692060 13.95590560 5.10391984 -2.98854041 0.46474132 +H 11.29442560 11.74721300 13.68920640 0.48803095 1.42034518 -0.14803162 +H 10.55098560 10.63174860 14.69653640 -0.48577042 -0.18807908 1.08689235 +H 8.29943660 11.49782460 14.09740720 0.07571624 -0.28442956 0.45741374 +H 9.01025260 12.60050800 13.04754340 3.07163840 4.09909461 -0.15466411 +H 7.53786060 12.00939200 12.67839760 -2.83221530 0.82820603 -1.07325475 +H 11.96191580 7.54828000 9.93959380 1.24402976 0.13529319 -0.08132051 +H 10.71825780 6.50765240 10.44298160 -0.37958579 -1.53206844 0.91919136 +H 10.53747880 7.38546080 9.00683800 -0.47998711 0.23132055 -0.90820110 +N 10.63993180 10.54862120 7.31721860 -2.95130863 0.49620616 -2.58845275 +O 10.66138840 11.50583240 8.01599820 0.04392236 3.84830913 2.71797933 +O 11.34621300 9.60847700 7.40369200 3.08277769 -4.26903130 0.20181381 +31 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2,4-trimethylbenzene perturbation=5.0 energy=-178.29715137 stress="-0.001037693796311823 -0.0007714073055084741 -0.0004941650250798617 -0.0007714073055084741 -0.003706498954550218 -0.00017656002236429588 -0.0004941650250798617 -0.00017656002236429588 -0.0014577804030330788" free_energy=-178.29715137 pbc="T T T" +C 9.14822040 10.16921060 5.78653460 1.15340276 -4.08972748 2.30616913 +C 8.08160660 9.60291340 6.70108240 2.36262820 0.12654895 -1.51199470 +C 10.35573080 8.91614860 12.44720480 -1.64814952 5.03200697 -0.16064190 +C 10.19997640 9.06815960 11.10137160 -0.77656347 -0.54614343 -4.93563336 +C 9.56841960 11.36688480 12.66854260 0.49328124 -2.69947602 -1.64803116 +C 10.00842400 10.13814100 13.18060680 0.48071494 -1.26938912 -0.27623828 +C 9.74370520 10.28498000 10.37737380 1.01031403 -0.96998718 8.64719379 +C 9.45180900 11.37489980 11.23299720 0.11155783 -0.07888647 0.02321150 +C 10.79092760 7.70492600 13.05850720 2.69508883 1.73307682 0.32472101 +C 10.45553860 7.82747840 10.14797360 2.50598293 5.05076548 0.35830818 +C 9.27234480 12.50248680 13.57160020 0.87643231 -0.12190625 -3.02448339 +H 8.90913200 11.04570040 5.41581320 -1.35312086 4.61587951 -2.01114272 +H 9.40380200 9.45985180 5.01529140 0.28020790 -0.32748432 -0.41789394 +H 8.36278900 8.70185520 7.13487660 0.82911946 -1.94427820 0.82411372 +H 7.83546520 10.24413740 7.44435760 -0.76308264 2.36718225 2.60375892 +H 7.23243940 9.42894320 6.16423160 -2.63145776 -0.52955335 -1.78311083 +H 10.12230380 10.04046020 14.24081960 0.02795515 0.09152604 1.02908409 +H 9.65766380 10.35271160 9.39762800 -0.34378069 0.07018063 -4.56513477 +H 9.12244780 12.29506060 10.78130620 -0.25009020 0.62279201 -0.34218865 +H 10.85781020 7.82155780 14.08773400 0.11485293 0.13480351 2.34920359 +H 10.18629180 6.94739140 12.85356320 -2.83310141 -3.70548404 -0.95039858 +H 11.77626980 7.44094240 12.71439460 0.82505983 -0.32893881 -0.31788015 +H 11.48955360 7.56645260 10.27233400 0.89975230 -0.61281247 0.21437076 +H 9.87198860 7.05363700 10.34680700 -2.79526511 -3.67003115 0.93386738 +H 10.40463260 8.13560260 9.11688080 -0.38405285 0.14639269 -0.67028879 +H 8.98851180 12.21939800 14.50206260 -0.98992410 -0.95719228 3.05299236 +H 10.13862540 13.10199040 13.61723320 1.43569970 1.03389867 0.40212132 +H 8.55545040 13.11241660 13.10218020 -1.44301544 1.05053970 -0.46132450 +N 10.44890180 10.42635700 6.60737560 -6.09481934 -18.32517917 -6.23959204 +O 10.70710340 11.42108780 6.89269880 5.12305940 19.67791829 5.69563862 +O 11.05059080 9.37570500 6.85815480 1.08131364 -1.57704175 0.55122341 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=5.0 energy=-106.67016671 stress="-0.0016331262022120253 0.0016855191337466807 -0.00026041778077604563 0.0016855191337466807 -0.0034156678352149877 -0.00013761331749424067 -0.00026041778077604563 -0.00013761331749424067 -0.0006005913627172559" free_energy=-106.67016671 pbc="T T T" +C 7.87333940 9.47040900 7.81560100 2.40669898 -3.07540778 3.58339562 +C 7.30244420 9.00314900 9.15948720 0.96101197 -0.05589689 -2.23558244 +C 11.12150520 10.22175360 10.95251120 -1.98376953 2.47780923 4.56011967 +C 12.19254140 10.26181540 11.92800140 2.85859110 -0.52456973 1.21319104 +H 7.41766060 10.25910800 7.46095000 -2.21887271 4.42167439 -1.85230899 +H 7.87786720 8.69173300 7.14521820 -0.17815704 -2.09057050 -1.90953807 +H 7.83853580 8.16891940 9.51308460 0.75298379 -1.42135420 0.50922883 +H 7.40334180 9.75669420 9.84757720 0.12888173 2.11267600 1.99259586 +H 6.28938040 8.75046740 9.04440960 -1.66308801 -0.43868005 -0.18588078 +H 11.25874580 9.54336780 10.26992120 0.77093602 -4.10783337 -4.09329304 +H 11.03063640 11.16023000 10.53937060 -0.23095668 2.36068921 -1.45756818 +H 13.18136580 10.44840580 11.46515760 -0.17094843 -0.08683038 -0.36011586 +H 12.33733000 9.30540720 12.45164080 -0.21427575 -0.64687285 -0.09546297 +H 9.82471980 9.21395320 12.00554360 -0.13027644 -2.79006166 1.16441235 +H 11.24067580 11.27773780 13.22555060 -2.56102501 0.15194758 0.91340890 +N 9.39186740 9.77923680 7.97987440 -15.10851038 15.02276916 -1.29652214 +O 9.59592660 11.00224840 8.04937360 0.61256312 1.64079224 0.05676724 +O 10.10177820 8.98932920 8.04806840 14.31017264 -16.09939370 1.33453879 +O 9.85554500 10.06613220 11.65240780 -0.20708805 2.41738331 -1.26351134 +O 12.12133480 11.24638020 12.93276680 1.86512868 0.73172998 -0.57787451 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=5.0 energy=-107.33668583 stress="-0.0008617451048003709 0.001232391513124244 -0.0004643068375498792 0.001232391513124244 -0.0021524940479271284 -0.0005558587289554338 -0.0004643068375498792 -0.0005558587289554338 -0.000953105088524832" free_energy=-107.33668583 pbc="T T T" +C 8.02274400 9.48453800 7.86698700 0.34285806 0.91949631 3.03183042 +C 7.35003840 9.05209240 9.18728500 0.59296233 -3.55396566 -4.71880675 +C 12.11403980 10.51728560 11.35095240 -7.56872348 2.38211503 -4.42779560 +C 10.79642100 9.66287600 11.50057860 1.82498316 0.48626181 -1.97101914 +H 7.53856320 10.32425620 7.45500860 -0.39002485 1.41039620 -0.50961007 +H 8.07138200 8.74631060 7.17869120 0.00517642 -2.81692613 -2.27976941 +H 7.85027760 8.18243340 9.55607680 0.50237696 -0.80709748 0.53142234 +H 7.34939600 9.76114980 9.84875340 0.00037779 4.34957980 3.96649118 +H 6.34701360 8.74816500 8.95465020 -0.87673909 -0.14629843 -0.12639236 +H 12.31435240 10.64008880 10.28897740 0.38499764 -0.40269635 -0.57746326 +H 12.83618940 10.13478660 11.82770480 5.77123509 -3.01429196 3.83316014 +H 10.99369680 8.70973060 11.02592020 -0.01173274 -0.81128868 -0.06643236 +H 10.00347720 10.13253500 10.90212100 -0.20136063 0.36929998 -0.14849314 +H 11.29558960 12.32884280 11.35580800 -1.36568998 0.95851293 -1.68446629 +H 10.51998440 10.29630580 13.20788460 0.27582670 3.87298736 2.14138222 +N 9.49133440 9.82849280 8.15845840 -9.40188060 9.29341665 -0.05650483 +O 9.61944880 11.05832800 8.43053800 0.65696636 -0.09828540 0.08075401 +O 10.26794700 9.03116160 8.16639280 8.59067845 -8.54405294 0.08882130 +O 11.83945260 11.78389880 11.87672420 1.75389549 0.19646430 2.90514344 +O 10.44666520 9.48966100 12.80397980 -0.88618308 -4.04362733 -0.01225184 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=5.0 energy=-107.91607109 stress="-0.0006517023631755643 0.00020870108554763405 -0.00041283195710953166 0.00020870108554763405 -0.0017000834643560918 0.0001581794520715553 -0.00041283195710953166 0.0001581794520715553 -0.0003234661043432447" free_energy=-107.91607109 pbc="T T T" +C 7.92759920 9.43147680 7.81332860 -1.86806031 -1.04810415 1.48642906 +C 7.32498600 9.06370380 9.21150620 0.58372537 -3.15351298 -4.19992469 +C 10.95356360 10.99582780 12.63513080 0.28697487 -0.58739468 2.58486673 +C 10.77883440 10.88461080 11.20270340 2.17001751 -3.78542100 -0.18377389 +H 7.40962180 10.24859820 7.41834840 -0.89313701 1.53981999 -0.77814461 +H 7.90348600 8.61816500 7.10653320 -0.09742485 -0.69616986 -0.18117164 +H 7.85072640 8.19116760 9.53548780 0.66827505 -0.66553018 0.69097610 +H 7.35312500 9.80372200 9.87169700 0.16606878 3.41402824 2.85870089 +H 6.33524060 8.71042780 9.02960980 -1.20833872 -0.04112674 -0.05665975 +H 10.06638580 11.30696800 13.14526620 -1.31102631 0.33443166 0.34240977 +H 11.67034180 11.73116860 12.92107000 1.02492821 0.81529855 -0.02455244 +H 10.45393780 11.76480180 10.76310220 -0.40534988 1.94269113 -1.19835886 +H 10.04946500 10.08007080 11.02744240 -0.38790036 -0.06046084 -0.37861614 +H 10.75628780 9.15597240 13.33570160 -1.74098540 -1.58468335 -0.01755482 +H 12.40572480 9.79386220 11.11475220 2.57242652 -5.60170903 4.39907005 +N 9.27486960 9.80927700 7.97639440 1.59248983 1.63313336 -0.15145716 +O 9.59634020 10.98918360 7.98736620 -0.70978362 2.59157602 -0.06040276 +O 10.12234460 8.97007920 8.10888040 1.72901738 -3.56480906 0.39820686 +O 11.43900280 9.79134240 13.33589420 1.55127905 1.92632118 -0.82225208 +O 12.06823280 10.44091720 10.64312300 -3.72319610 6.59162173 -4.70779063 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=5.0 energy=-106.49686662 stress="-0.0012325726542020954 0.0008202785279339412 -0.0006447520682733457 0.0008202785279339412 -0.0029215650816716747 -0.0014478270434639963 -0.0006447520682733457 -0.0014478270434639963 -0.0008640672395461283" free_energy=-106.49686662 pbc="T T T" +C 8.28312160 9.48116240 7.92163460 -1.92935085 8.66692740 8.71825359 +C 7.44278860 9.11039040 9.20902960 1.24869171 -5.14452889 -6.01578790 +C 10.69435860 9.70555820 12.53792300 -2.36562107 3.37592783 1.31574578 +C 11.56491540 10.81444680 12.18368280 0.13307235 1.97390871 -2.90155258 +H 7.85971360 10.41107140 7.54395940 -0.30249025 0.09905129 -0.57568563 +H 8.41095100 8.82938720 7.28331980 1.48555012 -6.79288185 -6.20086143 +H 7.92909600 8.24978480 9.63825260 0.30898504 -0.46070810 0.63849478 +H 7.30688340 9.80765980 9.85987500 -0.74854243 4.71132799 3.92008642 +H 6.49973060 8.71948180 8.80702840 -0.32964348 0.17314823 0.19896107 +H 10.42751540 9.80175540 13.59905080 0.05558405 -0.06749398 0.47509599 +H 11.15573060 8.85004780 12.38942900 2.37197941 -4.56335158 -0.66812141 +H 12.38195300 10.90154340 12.82786300 1.82769701 -0.16811811 1.13086881 +H 11.07067320 11.79643280 12.28306220 -0.47033133 0.05457079 0.12913198 +H 9.11586280 10.46927100 11.75849960 -1.93165608 3.89459253 0.11591529 +H 11.46946700 10.80403120 10.22961560 -6.51148544 0.24511270 -5.61846606 +N 9.66987060 10.00404360 8.46710760 -3.84822733 -8.80678166 -5.50350829 +O 9.77529040 10.99346220 8.99234860 0.71746090 9.67787538 5.08531540 +O 10.51702700 9.17915920 8.24880320 3.29138610 -2.15566317 -0.33273228 +O 9.53919520 9.67092800 11.75887760 0.60379136 -4.16311047 -0.99725156 +O 12.10563740 10.77885180 10.80764020 6.39315021 -0.54980502 7.08609800 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=5.0 energy=-108.22716582 stress="-0.0008918601117063561 0.0001085353186049936 1.104367631526483e-05 0.0001085353186049936 -0.002212298690409152 -0.0004311242599802141 1.104367631526483e-05 -0.0004311242599802141 -0.0003009908481620506" free_energy=-108.22716582 pbc="T T T" +C 8.02520140 9.51123040 7.80810320 -2.66524311 0.35131741 0.76922107 +C 7.38701180 9.05913380 9.15146900 1.74785646 2.63752004 -2.01687728 +C 10.58328260 11.01625840 11.62268740 4.56729800 -0.30482609 -2.40973781 +C 11.94406160 11.00184340 12.39748940 -1.01837375 0.80161277 -3.40932466 +H 7.42024160 10.33567400 7.38155080 0.50751965 -0.01998282 0.15944467 +H 8.00115580 8.71136920 7.12524280 0.16956859 -1.33461433 -1.05137313 +H 7.91924120 8.28796780 9.52195900 2.07267795 -2.79218354 1.50112415 +H 7.39286660 9.85477500 9.84340460 0.01142111 1.17942121 1.02474087 +H 6.43783280 8.73285700 9.01279660 -3.25738380 -0.90181698 -0.72253970 +H 10.54112360 11.81951520 10.88213600 0.08891188 0.48069743 -0.02765810 +H 9.83884280 11.09359960 12.26934320 -3.68347196 0.41088363 3.11374201 +H 12.03173960 11.92382360 12.85001460 0.22147686 2.30686659 1.72645932 +H 12.74293340 11.03841940 11.63198360 0.24989203 -0.39046332 -0.24550460 +H 10.93687960 9.71935380 10.15032740 0.18637533 0.22162580 -0.06999659 +H 11.75630320 9.22992840 12.83954720 -0.94896537 -2.72441222 -1.29370885 +N 9.39947880 9.92568180 7.99608260 -3.49065253 0.24909610 -0.46556939 +O 9.56348600 11.09049620 8.16610540 0.96136230 4.69517346 0.72042101 +O 10.23564540 9.09666060 8.02192980 3.96417647 -4.04304358 0.11482354 +O 10.43663400 9.77585060 10.98105280 -0.71718315 -1.44282698 -0.30835273 +O 12.05222220 9.98772820 13.27520600 1.03273704 0.61995543 2.89066621 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=5.0 energy=-108.21697917 stress="-0.001143366240786429 0.00011880651454329348 2.7928044523366948e-05 0.00011880651454329348 -0.0012600792720292827 -0.0004487655547245394 2.7928044523366948e-05 -0.0004487655547245394 -0.0008080156414675354" free_energy=-108.21697917 pbc="T T T" +C 8.01328040 9.48039180 7.87405080 2.42133596 -4.50019437 2.91244028 +C 7.49835940 8.99075880 9.26821580 -0.77881580 4.36058728 -2.09753017 +C 10.36730680 10.90666360 12.09459860 1.34356178 -1.73189060 0.29422677 +C 10.89703260 9.46383280 12.10293900 -1.01789412 2.02808374 -0.61934957 +H 7.50265360 10.22615060 7.46562200 -2.46827282 3.36755018 -1.65628550 +H 8.11623220 8.62293760 7.22816260 -0.21610537 -0.36498214 -0.62078839 +H 8.01911400 8.23066400 9.66651940 2.20493713 -2.85147517 1.33530069 +H 7.47430640 9.86339880 9.93608420 0.13536074 -0.11051356 0.17484927 +H 6.50192500 8.71164380 9.11665220 -1.88776220 -0.70542725 -0.14117765 +H 9.65972720 11.01809380 12.84230780 -1.97704327 0.25394120 1.87048283 +H 9.93981600 11.15634600 11.16801980 -0.74722235 0.17099507 -1.64082960 +H 10.09326900 8.81826720 11.89869420 -1.54236569 -1.26409313 -0.05835327 +H 11.31566040 9.21763380 13.04042920 0.65591356 -0.32823082 1.80983923 +H 11.78596360 11.73291780 13.14494680 0.33569820 -0.15392151 1.04905328 +H 12.33670840 10.04542260 10.97882160 0.75435439 1.14885366 -0.04454481 +N 9.41578120 9.95171700 8.05173440 -0.93497585 -1.60228184 -1.48239080 +O 9.57359100 10.93730580 8.67934220 -0.03758949 4.73111604 3.20245196 +O 10.34238820 9.36545520 7.54829400 1.60872447 -2.32312123 -1.62528727 +O 11.41201480 11.79854540 12.27223860 1.15829470 1.54675200 -0.99758963 +O 11.78176820 9.28261280 11.08197420 0.98986603 -1.67174754 -1.66451766 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=5.0 energy=-108.25989336 stress="-0.0004913469899510345 -0.00019395566379244473 -0.00048140332968713364 -0.00019395566379244473 -0.0015947372136314224 -0.00014134150196682237 -0.00048140332968713364 -0.00014134150196682237 -0.0005067949746979607" free_energy=-108.25989336 pbc="T T T" +C 8.13599260 9.71407760 8.19139660 0.52985746 0.70431160 -1.39474962 +C 7.44788280 9.11792440 9.32779240 0.42844244 -1.01063520 0.82371605 +C 10.66725040 10.13306380 12.61173920 0.29373298 -0.33530547 -5.43447413 +C 11.97524680 10.62434020 11.93590040 -3.04376075 0.02883182 -2.10980457 +H 7.92425220 10.77394320 8.05183360 -0.14156639 0.25394258 0.02801459 +H 7.96268080 9.19023880 7.25571020 -0.20034882 -0.24892218 -0.34346941 +H 7.67456440 8.06824780 9.44063260 0.24295926 -0.66284512 -0.05137580 +H 7.69470840 9.58426840 10.25054240 0.41758553 0.67554259 1.07548067 +H 6.41279180 9.18774020 9.21437640 -2.06733562 0.20030159 -0.35460928 +H 10.57917020 10.50491180 13.54082680 -0.46855725 1.50284442 3.66941340 +H 10.70952440 9.05421580 12.60772480 -0.32199617 -0.63002251 0.09565083 +H 12.72878980 10.47585480 12.59260940 2.93964029 -0.71438481 2.16145414 +H 11.88731780 11.69959340 11.79731080 -0.04029205 0.73252541 -0.13600562 +H 9.50665140 11.36298140 11.60893320 0.18485964 8.07005221 -1.18116120 +H 11.69168440 10.18571980 10.06184140 -3.11165432 1.02334998 -3.05469925 +N 9.61170760 9.64517300 8.38431020 -1.39908765 -2.91944730 -0.84610408 +O 10.18035920 10.61807020 8.73930100 2.07466132 4.54664875 1.46097768 +O 10.17292240 8.56685380 8.22231160 0.10624146 -1.51507823 -0.39188033 +O 9.51060400 10.51151380 11.75113060 0.56503004 -8.71776583 2.18143111 +O 12.30736920 9.98794820 10.69510540 3.01158858 -0.98394430 3.80219483 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=5.0 energy=-105.77276989 stress="-0.0006773889631831533 0.0006391640826019973 -0.00037190965856340625 0.0006391640826019973 -0.003442953703347411 -0.00016669711474546565 -0.00037190965856340625 -0.00016669711474546565 -0.0014771357784626087" free_energy=-105.77276989 pbc="T T T" +C 8.01113440 9.43692360 7.84365800 -1.05839207 2.99962570 2.88347735 +C 7.24408300 8.97730440 9.13298920 4.79127920 1.84798000 -0.63892319 +C 10.27286260 10.10650260 11.75809180 4.36815805 4.29474537 1.71469845 +C 11.70518140 9.78994040 11.37120200 -0.10295877 1.87451968 -1.07380493 +H 7.56605680 10.36187140 7.46812780 -0.28658000 -0.00231051 -0.30589838 +H 8.05133800 8.69565660 7.14648420 0.39676445 -2.13289770 -2.12760748 +H 7.79385680 8.16761140 9.53876120 0.36134422 -1.40355272 0.47725766 +H 7.33666480 9.75925360 9.86484940 -0.30981759 0.73135049 0.54621328 +H 6.29105620 8.76131100 8.93510520 -3.97355447 -0.97706863 -0.83124380 +H 9.71426580 9.30464200 11.79213380 -3.17589893 -4.51702006 0.29332992 +H 9.91660060 10.80572820 11.05849600 -0.86487220 1.18927164 -0.94574326 +H 11.73062140 9.29421140 10.39854020 0.07812933 0.12934449 -0.38739780 +H 12.12131040 9.13051420 12.06101760 0.93803934 -1.54448614 1.61631766 +H 10.53438120 10.31537880 13.65872600 4.13169504 -8.94833628 10.23073474 +H 12.35055880 11.46827560 11.93657540 -3.84273024 8.89683746 11.52767632 +N 9.46300140 9.89108620 8.19821420 -5.69428835 -9.58969582 -2.43745782 +O 9.70981900 10.96267400 8.38321900 2.45667756 11.93019664 2.06787809 +O 10.19397180 8.94440160 8.23294100 3.30855701 -3.41370972 0.36370395 +O 10.29461640 10.82182660 13.06498260 -4.50962407 8.45046632 -11.28107268 +O 12.55541620 10.98590900 11.31709420 2.98807248 -9.81526020 -11.69213810 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=5.0 energy=-107.71276453 stress="-0.0010415618280378792 0.00040855277221131704 -0.0005695969708659976 0.00040855277221131704 -0.0023177866233909787 -0.0004871687302553854 -0.0005695969708659976 -0.0004871687302553854 -0.0008531643841597617" free_energy=-107.71276453 pbc="T T T" +C 8.09706360 9.42683400 7.97579040 -3.70892558 -0.15700432 0.02098026 +C 7.23832940 8.94992940 9.17808380 -0.53623594 -0.25196590 -3.92327902 +C 12.14894440 10.25542140 11.29933900 -0.73414334 3.99255826 2.23279792 +C 11.08016640 9.63150960 12.05302360 -2.22997580 -1.08655359 2.23349963 +H 7.62068880 10.28486260 7.50880460 -0.05894696 0.37594128 -0.08675634 +H 8.17314820 8.65478160 7.26000480 0.24187083 -1.14236864 -0.95139470 +H 7.67491800 8.13392440 9.59976380 1.40824737 -2.63034965 1.39462796 +H 7.15095280 9.68355620 9.85681260 -0.37518150 2.92089042 2.65910220 +H 6.24073740 8.65457440 8.84043560 -0.08409230 0.06466100 -0.21101244 +H 12.50938460 9.63901260 10.59234720 1.48958819 -2.34738002 -2.88197965 +H 12.94442500 10.55192100 12.00576900 0.09173718 0.05497935 -0.25737242 +H 11.39611140 8.75516420 12.62571320 0.45415638 -0.25523568 0.04781862 +H 10.26869380 9.24634280 11.42928880 -0.23572460 0.02094031 -0.61735091 +H 11.12277960 11.32900180 10.07303900 -5.13086223 -1.83970472 -6.70947343 +H 10.43282100 11.29200000 12.68135400 -0.22955844 4.48793280 -1.92363613 +N 9.37524040 9.78805440 8.39811840 -1.42445610 1.24569608 -0.18183100 +O 9.58052880 10.90551760 8.75066180 -0.19921037 5.61454127 1.38775080 +O 10.22060340 8.98812660 8.45374620 4.75415457 -6.03596458 -0.08508687 +O 11.63867720 11.50889600 10.73869640 5.63186215 1.41124481 6.74292757 +O 10.44756140 10.48274260 13.07778460 0.87569650 -4.44285849 1.10966795 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,2-ethanediol perturbation=5.0 energy=-105.80625258 stress="-0.002550206279979192 0.0019854440819462495 -8.61633656413419e-05 0.0019854440819462495 -0.003987200816106179 5.9906728605286116e-05 -8.61633656413419e-05 5.9906728605286116e-05 -0.0003060428567202321" free_energy=-105.80625258 pbc="T T T" +C 7.89936860 9.38563800 7.85241180 0.63636186 0.06441179 1.03457988 +C 7.42901020 8.92421020 9.23910480 -1.42210392 3.89944874 -3.93686568 +C 11.00467720 10.64635160 10.98290600 8.44052597 -8.65133578 -0.45825737 +C 12.10610700 10.93805480 11.94865220 -0.26257330 -0.10480609 -0.04068789 +H 7.38367000 10.24033160 7.41506820 -0.06958756 0.17826064 0.27251122 +H 7.90027880 8.58718220 7.17483120 -0.20949860 -1.53333642 -1.29448248 +H 7.95055060 8.19370300 9.61394580 3.02125530 -4.22261803 2.11090997 +H 7.40962820 9.76648700 9.83640780 0.25748962 1.85679569 1.83442393 +H 6.43021740 8.68816480 9.10080660 -2.32510390 -1.02346483 -0.10121720 +H 11.49113700 10.41281520 10.00648200 -0.32754076 0.60918345 -0.03649617 +H 10.38572320 11.31296220 10.92869820 -7.06863739 7.55508501 -0.66707676 +H 12.60591960 11.81080260 11.68312280 1.15642611 1.98505056 -0.94570499 +H 12.87393600 10.19174300 12.04074420 0.58479637 -1.21139818 -0.57009851 +H 10.82290600 8.69054560 11.25191800 2.33905318 -3.00734224 -0.89666833 +H 11.00973860 10.53039660 13.44506940 -1.07418831 -1.18725633 0.44255533 +N 9.41256060 9.73800740 7.94941320 -16.99115892 13.88488445 -1.92012855 +O 9.58133280 10.93462380 7.96474100 0.88908624 4.29572121 -0.04879686 +O 10.14071460 8.97966880 8.04729020 16.22553654 -17.41209380 2.07139809 +O 10.36643340 9.45891760 11.40850200 -3.75123090 2.48642121 1.34456830 +O 11.63398340 11.20027420 13.21274020 -0.04890762 1.53838895 1.80553410 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=5.0 energy=-131.61108705 stress="-0.0012511311574369965 0.00013093877246520363 -0.0012871315953732335 0.00013093877246520363 -0.003502504385064611 -0.00033547282055059683 -0.0012871315953732335 -0.00033547282055059683 -0.0008457071289203024" free_energy=-131.61108705 pbc="T T T" +C 7.40988280 9.33865020 10.86453660 1.78367062 -0.22542156 -0.24792266 +C 6.28704660 8.70914760 11.60450720 -1.72917438 6.12786567 -2.13249479 +C 10.53242880 11.20346120 8.25593800 2.05288559 -3.13624803 0.27875331 +C 11.72277000 10.78399140 7.36836420 -0.00204135 7.96789443 4.19683966 +C 11.40237100 9.93914220 10.09531060 1.54480008 2.53071425 -4.19048021 +C 12.65650520 9.63120440 9.23275520 -4.57517181 2.47320572 -2.04585877 +H 7.25073280 10.24889880 10.32736660 -0.78252889 0.81336217 -0.31088663 +H 7.90973120 8.66985920 10.16840540 0.05938077 -0.44376818 -0.23907675 +H 6.53353380 7.90997880 12.09380020 1.45767375 -4.83635756 2.97376546 +H 5.84152800 9.50752400 12.24636580 0.12207394 -0.62078769 0.11852950 +H 5.54811100 8.53557860 10.85931420 -1.05492122 -0.64581125 -0.68839129 +H 9.69399980 11.29742560 7.69347560 -3.04986899 0.09765075 -1.80773167 +H 10.68368540 12.09758820 8.74774360 0.83331150 2.39038258 1.21509993 +H 11.59060180 10.84817360 10.59851700 0.34650070 1.39378015 1.20398307 +H 11.18064200 9.19901900 10.72841780 -1.00288176 -3.10817597 2.59107432 +H 11.55056100 10.00675000 6.86465500 -1.64187118 -6.61603766 -4.36829144 +H 11.98400940 11.66098320 6.73919820 -0.26484916 -0.33468960 -0.32285852 +H 13.46415780 9.55416600 9.79994740 4.05077846 0.08593547 2.39158671 +H 12.47659700 8.73513160 8.74434200 -0.30189264 -2.31864343 -1.21004575 +N 8.54949160 9.70924440 11.83416140 -5.10664317 -3.41621954 -4.51499177 +O 8.67685580 10.79787360 12.13964520 0.92345848 9.90031078 2.28218768 +O 9.15223520 8.81238240 12.25013660 4.34929788 -6.60997651 2.72893650 +O 12.81536220 10.66573200 8.18586400 2.62287615 -1.10950434 2.32746789 +O 10.27902820 10.17023260 9.23645060 -0.63486338 -0.35946066 -0.22919379 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=5.0 energy=-132.24501811 stress="-0.0009563567837077255 0.0002972519282937723 0.00030251483120380835 0.0002972519282937723 -0.0018869195073452417 -0.000900055019701858 0.00030251483120380835 -0.000900055019701858 -0.0008841046558853894" free_energy=-132.24501811 pbc="T T T" +C 7.49563480 9.37689760 10.96474060 -1.68589624 3.11184307 2.10401397 +C 6.29479420 8.89895800 11.80101920 2.63158957 -3.41911688 -3.67900217 +C 12.20998220 11.61660020 8.22524280 -5.49746866 -4.76087705 4.48140951 +C 12.61152420 10.73740560 9.45074900 -3.40462342 1.53207184 -0.46366846 +C 10.50064160 10.01195200 7.80125460 -0.55152346 -0.29725551 1.80245438 +C 10.90064200 9.12097520 9.02142060 3.66585004 2.94824372 -4.51271943 +H 7.24759340 10.24119300 10.34661860 -0.18329451 0.14018667 -0.19752928 +H 7.92193080 8.65514280 10.40469020 1.41990969 -2.73048030 -1.89313156 +H 6.61418600 8.04839400 12.37841640 0.15196587 -0.46427565 0.64884045 +H 5.91313080 9.61375820 12.35396380 -2.02185118 3.72657689 2.91550169 +H 5.56625920 8.51372280 11.09068220 -0.45952443 0.00943530 -0.17277172 +H 12.94875220 12.05095340 7.80856080 5.43911450 3.15474422 -3.12876439 +H 11.45663560 12.28337100 8.57776460 -0.68701437 1.37207982 0.48634889 +H 9.67383400 10.65801900 8.14752020 -0.09535700 0.34169226 0.04180747 +H 10.09979800 9.37502380 7.04854600 -0.17412367 -0.49918531 -1.28874938 +H 13.35762860 10.12372280 9.15734500 2.77269819 -2.53436060 -0.99565099 +H 12.95521960 11.37075740 10.23289860 0.12220725 0.49634752 1.19593352 +H 10.16129380 8.63533160 9.44604780 -4.07490286 -2.53623950 2.09120446 +H 11.66441740 8.44528940 8.66500400 0.44971462 -1.09599214 -0.48843654 +N 8.59839000 9.89162060 11.89779500 -2.07027062 -5.08317583 -1.72851497 +O 8.74130520 11.03322660 12.04762320 0.77443389 6.45569370 0.74103914 +O 9.20566780 8.99653480 12.45005380 1.46510604 -1.73470477 1.25011759 +O 11.47572920 9.93487000 9.94041880 1.76456262 2.61027884 2.51305958 +O 11.56836660 10.77223100 7.29956740 0.24869814 -0.74353029 -1.72279175 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=5.0 energy=-132.36081714 stress="-0.0005305163544176466 -0.0002036533274571672 -0.0003696750360171028 -0.0002036533274571672 -0.0019178072630130843 3.324560432881833e-05 -0.0003696750360171028 3.324560432881833e-05 -0.0013228377960862578" free_energy=-132.36081714 pbc="T T T" +C 7.60034760 9.24223660 10.75942880 -1.90430613 -1.11047957 -0.34188949 +C 6.40145360 8.75914460 11.64568840 3.56125820 1.24452505 -0.29938964 +C 12.68594720 10.36444260 9.41398180 -0.59319373 0.04299867 -0.46787193 +C 11.63062840 11.29101220 9.92605660 3.20704143 1.89670762 -4.09916268 +C 11.27355500 9.59980080 7.68224720 1.22441330 4.15882842 2.80252951 +C 10.17815340 10.60060160 8.14644980 4.73890606 -2.23385399 4.83971523 +H 7.26396920 10.06630860 10.17577600 -0.27776406 1.10031961 -0.63079580 +H 7.87834800 8.43633180 10.06916040 0.45795137 0.05636164 0.25517166 +H 6.74418820 7.95546780 12.21505480 0.49832692 -1.75482068 1.10954393 +H 6.17492340 9.53371760 12.30553780 -0.77483914 1.54999189 1.28580557 +H 5.59050680 8.48689880 11.09264740 -2.34611732 -0.71197432 -1.84813546 +H 13.28043000 9.98593560 10.18309200 1.14984304 -0.73088857 1.75047437 +H 13.35122200 10.82304560 8.71557420 0.72420643 1.07393676 -0.83673749 +H 11.87016960 10.10014420 6.94823420 0.70942752 0.49977800 -1.00001465 +H 10.86066340 8.78237280 7.30330440 -1.74085232 -4.00150138 -1.60216322 +H 11.11497960 10.87617020 10.63766880 -3.18743469 -2.57336779 4.40477458 +H 12.09211840 12.19716580 10.26863120 0.40192064 0.78133779 0.54202033 +H 9.64121960 10.93827280 7.40809280 -3.00034360 2.28619663 -4.22862444 +H 9.57481080 10.06424060 8.86582780 -0.71315629 -0.36951812 0.42475431 +N 8.75390860 9.71819280 11.54938560 0.56036141 -9.39671949 -3.36585924 +O 8.75668920 10.76581760 11.99106360 0.20919182 8.22084620 3.57352021 +O 9.65249800 8.82112780 11.65050440 -0.03859158 0.80042467 0.32619576 +O 10.82365740 11.70013260 8.85989360 -1.60989346 0.48437845 -1.76101748 +O 12.13807180 9.24086460 8.78779600 -1.25635582 -1.31350747 -0.83284394 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=5.0 energy=-132.9052722 stress="-0.0011107939704621112 0.0006184694665593263 2.526772608864173e-05 0.0006184694665593263 -0.001964838738208606 0.0002545005867058524 2.526772608864173e-05 0.0002545005867058524 -0.0001826006984510356" free_energy=-132.9052722 pbc="T T T" +C 7.54300180 9.24942520 10.81887920 -1.51747040 -1.02649465 0.49677940 +C 6.32737840 8.72800840 11.60052080 -0.93820983 3.60449079 -3.19423460 +C 11.61615860 9.64077340 7.59815400 -2.66801051 -1.08129756 1.43011143 +C 11.46022340 9.13276260 8.99573900 0.51507443 0.36392244 1.41267176 +C 11.62174980 11.84530380 8.40519120 -3.33436507 -3.35079940 0.68170366 +C 11.50763700 11.34065460 9.80230860 1.19424423 0.65375151 0.51634620 +H 7.34899080 10.12592740 10.25619900 -0.40075114 1.00490711 -0.69416028 +H 7.94899340 8.48266640 10.21909340 0.44486707 -1.12556780 -1.07157659 +H 6.53955380 7.93696760 12.14947820 1.23695478 -3.95756474 2.61313119 +H 5.94204460 9.50549060 12.23519960 -0.30263292 0.62233010 0.46885552 +H 5.54438020 8.47225340 10.88271900 -0.16656549 -0.06843495 -0.13080447 +H 11.03415380 9.01979760 6.95325560 -0.24437745 -1.05047590 -0.91640419 +H 12.59567140 9.68146680 7.31118800 3.20169320 0.00019854 -0.90667802 +H 12.57470960 11.95441380 8.15079340 4.54521507 0.46226958 -1.33225755 +H 11.12094960 12.73065140 8.30912980 -1.61651224 2.53521664 -0.56963729 +H 10.41452540 8.98045040 9.30938840 -0.29745628 0.13139135 -0.32574592 +H 11.95756860 8.18596300 9.14529000 0.49955344 -0.53127144 0.17029311 +H 12.05546520 11.96648260 10.52368020 0.07130696 0.28599574 -0.09089283 +H 10.51346580 11.30395000 10.14517040 -2.04048888 0.19941444 0.37751075 +N 8.56426820 9.57379600 11.74869500 2.78536503 -2.36619604 2.06834524 +O 8.75628340 10.70347420 12.07569740 -0.36103554 4.61197841 0.27391466 +O 9.27875040 8.68631880 12.28211260 -0.77760521 -1.28781689 -0.85976102 +O 12.05913020 10.07486420 9.94575540 0.67075022 -2.04176133 -0.49679169 +O 10.98830560 10.85127500 7.49964640 -0.49954346 3.41181403 0.07928153 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=5.0 energy=-131.44224926 stress="-0.0010058701762826272 0.00028108140148439746 -0.000618446841088745 0.00028108140148439746 -0.0040124422654414 -0.0004846350270747878 -0.000618446841088745 -0.0004846350270747878 -0.001505878358651431" free_energy=-131.44224926 pbc="T T T" +C 7.46421380 9.46516320 10.67478540 -1.21225121 3.45832778 3.68500123 +C 6.42981440 8.88044100 11.51457560 -0.40424463 -0.40425707 0.47602514 +C 11.91594320 11.57104360 8.39773920 -1.41697956 -0.35661303 0.25435944 +C 10.62597240 11.34380020 9.15449280 2.92151103 -0.04179745 1.21558508 +C 12.43203860 9.28251880 8.37955120 0.74423064 1.59897276 8.93653266 +C 11.16399140 9.01053460 9.23935620 1.75858043 4.76224863 -0.53250715 +H 7.09537440 10.29412340 10.17386840 -0.80249197 1.78814268 -1.41338981 +H 7.88014120 8.83484040 10.06676500 2.74789406 -3.74349350 -3.53397286 +H 6.76840400 8.08581300 12.10599680 0.98352975 -1.53590176 1.00299579 +H 5.94861220 9.52269940 12.19534260 -0.54424550 1.51765325 0.94482665 +H 5.64516420 8.46512900 10.95608160 -1.32797489 -0.66073736 -1.34589427 +H 12.32078160 12.49089020 8.62012720 0.98129660 2.60346392 0.65108525 +H 11.74796080 11.54451020 7.35568680 -0.63961727 0.03875391 -1.93033686 +H 12.28114160 9.17672560 7.44710180 -1.21085232 -0.68049106 -7.21867550 +H 13.21652320 8.62760200 8.76213440 0.37092531 -0.13960956 -0.19115402 +H 10.82895920 11.45507920 10.22976320 0.08939152 0.46123727 0.42064066 +H 9.87698320 11.98995840 8.85802960 -1.83473779 1.70659106 -0.69148454 +H 10.78627940 8.11675700 8.99722540 -2.09871633 -3.48164376 -1.08457026 +H 11.36083220 9.04065940 10.30403920 0.39317637 0.07718282 0.59466953 +N 8.55661320 10.07608900 11.58397260 -2.69692784 -13.49773900 -4.48060013 +O 8.58348160 11.15093760 11.77212540 0.13138516 16.47209315 2.69908794 +O 9.28976860 9.24315360 12.02963720 3.13871583 -3.41907357 1.94208029 +O 10.19503460 10.08173100 8.93311960 -1.50712712 -3.95972455 -0.60879892 +O 12.87954340 10.65362440 8.71298220 1.43552972 -2.56358556 0.20849466 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=5.0 energy=-131.99245164 stress="-0.0019207602021201582 0.00023522288061588473 0.0007196383501241513 0.00023522288061588473 -0.0023462782574638855 -0.0004318273098096627 0.0007196383501241513 -0.0004318273098096627 -0.0011379540222535745" free_energy=-131.99245164 pbc="T T T" +C 7.71458480 9.21801500 10.75402760 -1.05056238 -0.77055110 0.63624090 +C 6.46214380 8.76947460 11.52974840 2.02226330 -0.98866514 -2.79028020 +C 10.55885200 11.41924900 8.27126660 1.05492640 2.45678800 3.58457612 +C 11.38699520 11.68075160 9.59574460 -7.07794690 -6.91879132 -0.49696225 +C 11.51899740 9.34632460 7.97129620 -0.99000541 3.86780250 2.01019163 +C 12.28427440 9.52221320 9.21068100 -0.66641461 -0.32628336 1.40990924 +H 7.51036380 10.09151300 10.18428180 0.01089403 1.14534318 -0.40827690 +H 8.04333340 8.45464580 10.09749740 0.43913426 -1.09928687 -0.80628594 +H 6.67955720 7.90599720 12.06862340 0.42472738 -1.82414225 1.14582988 +H 6.15737120 9.48594800 12.15610240 -1.27107842 3.04701534 2.60348562 +H 5.67140520 8.54310120 10.85517640 -0.83370905 -0.20999342 -0.88617961 +H 10.38537000 12.36491180 7.85559180 -0.24217365 1.84010961 -1.16337515 +H 9.61937260 11.06298540 8.53541340 -2.35236997 -1.14712261 0.88868818 +H 10.63998140 8.86140020 8.18732480 -2.71584377 -1.43491562 0.53571818 +H 12.02548220 8.83512160 7.29940780 2.57653338 -2.40614227 -3.60260657 +H 12.18947920 12.11795280 9.41763660 7.66951257 4.07941516 -1.64270031 +H 10.79264180 12.14417500 10.29622000 -1.40700508 1.35003123 1.79458610 +H 12.46912160 8.60545940 9.73972200 0.03846381 -1.07175774 0.18040818 +H 13.21672840 9.94089080 9.03311220 2.40322589 1.00771360 -0.77612421 +N 8.84476720 9.47620640 11.70453400 -3.74369341 1.59291196 -2.89155235 +O 8.95867920 10.63035460 11.99825760 0.86522533 3.80892856 1.32097669 +O 9.45181020 8.56617540 12.11096040 3.19288727 -4.67014284 2.05375504 +O 11.63255140 10.33050420 10.16668300 -0.55669718 1.37274354 0.24518283 +O 11.19606440 10.65074300 7.41444400 2.20970621 -2.70100815 -2.94520512 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=5.0 energy=-132.37096435 stress="-0.0008594803732140441 0.0005651778887822353 -0.0008718349287249817 0.0005651778887822353 -0.0012620466706038706 -0.00017158455343252503 -0.0008718349287249817 -0.00017158455343252503 -0.0009259479764841667" free_energy=-132.37096435 pbc="T T T" +C 7.70939080 8.97227300 10.80185220 -1.09862250 -2.38304214 1.49557557 +C 6.37616800 8.62376440 11.53842940 3.34384516 -1.10905805 -3.22331017 +C 10.79360920 11.17361420 9.92149860 6.21079522 -3.02981806 -2.07444583 +C 11.77580120 11.95478420 9.00758620 -2.45259744 -1.25923239 0.77406937 +C 11.17453940 9.27528240 8.48737820 -2.99807814 5.53114014 -3.81326653 +C 12.04217620 10.16789060 7.54806380 2.04784376 -2.05732152 4.22275453 +H 7.61487800 9.78208200 10.17883480 -0.33850440 2.09279678 -1.73864400 +H 8.15289120 8.11844520 10.29487440 -0.15794101 -0.25018560 -0.28047626 +H 6.50608000 7.78878560 12.11177000 0.55778915 -2.28791205 2.00968243 +H 6.01334980 9.38791840 12.04354920 -1.65966619 3.82012075 2.51557963 +H 5.72605720 8.32832880 10.79865360 -1.96079897 -0.54941488 -1.98990943 +H 10.09203840 11.71184560 10.32852980 -4.02104521 3.28276786 2.33327903 +H 11.41130840 10.65369620 10.69700760 -0.13338305 0.44815193 0.23135945 +H 11.68325000 8.78689120 9.15531960 3.31066346 -2.78544272 4.06933851 +H 10.60720540 8.61638680 7.87994800 -0.97552175 -0.86256056 -0.57518958 +H 11.18603280 12.48118780 8.30536680 -1.04540451 0.95794907 -1.31713200 +H 12.27473500 12.63187720 9.57250060 1.85497969 2.41013206 1.92931043 +H 12.84626020 9.53776820 7.17927640 0.39754154 -0.09871765 -0.45568715 +H 11.51580840 10.59781920 6.79246320 -1.88410990 1.45786767 -2.40512960 +N 8.65752600 9.33265620 11.80286300 2.73454854 2.22734942 3.03458633 +O 8.59853100 10.48256140 12.34492520 -0.89075520 -0.71446273 -1.11763671 +O 9.54985620 8.55392560 12.18890000 -0.47282549 -0.85171904 -0.76971848 +O 12.70123260 11.16630200 8.38414840 0.93633753 -1.56464751 -1.38140690 +O 10.20832100 10.18816760 9.15553180 -1.30509028 -2.42474079 -1.47358264 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=5.0 energy=-131.90158881 stress="-0.00046216276057646494 0.0005465516152412453 4.496548574278135e-05 0.0005465516152412453 -0.0027972023819460294 -0.0006923445739996658 4.496548574278135e-05 -0.0006923445739996658 -0.0011314124088859007" free_energy=-131.90158881 pbc="T T T" +C 7.37996320 9.21661420 10.91382460 -2.56741686 3.40069528 4.48803438 +C 6.24594560 8.64353020 11.83563080 0.70861263 2.12268281 -3.48672526 +C 11.19337940 9.55409300 9.67300000 -0.03722550 4.21156568 -4.17886301 +C 10.28485540 10.05057980 8.50467820 0.43230512 3.40984388 4.77437045 +C 12.97371120 10.85535160 8.75455200 -1.32730199 -4.62457865 -5.41196896 +C 12.05624220 11.37390060 7.60602940 -0.94770344 -2.87504788 3.35269113 +H 7.05325380 10.12447940 10.38737220 0.09763226 -0.21239438 -0.01383341 +H 7.77865020 8.53722080 10.32595400 2.01178082 -3.52878233 -3.03356795 +H 6.58401500 7.88052980 12.40277180 1.16874631 -2.74024910 1.97747701 +H 5.81507500 9.40098600 12.41349020 -0.54575708 1.44728107 1.21226680 +H 5.47697840 8.32773960 11.16904360 -0.90303749 -0.68119128 -0.62416789 +H 10.94988260 8.65681920 9.96558500 -1.38330185 -5.30184971 1.64105813 +H 11.14795860 10.21676100 10.45921080 -0.61499868 1.89314258 2.30972599 +H 12.97421740 11.47378040 9.49128020 0.03562532 4.17251500 5.11610414 +H 13.96807800 10.69862480 8.34682040 0.46078307 -0.21468013 0.08604542 +H 10.25880320 9.39543160 7.76347920 -0.01216590 -3.14234429 -3.76407239 +H 9.30461300 10.23398260 8.92205940 -0.81086817 -0.10131081 0.00130548 +H 12.30886880 12.31329980 7.31445280 0.61767591 3.14403185 -0.89334543 +H 12.10690880 10.69124260 6.81009600 0.31745515 -1.14816947 -1.65134532 +N 8.52469520 9.68332800 11.87764260 -4.54415588 2.06243248 -5.09699644 +O 8.74633120 10.85977120 11.84858560 0.81527355 3.75120148 0.24163031 +O 9.07588800 8.87653660 12.48225920 3.73322609 -5.63539711 4.34574996 +O 10.68977740 11.36506760 8.08902740 0.27485827 0.26177204 -0.34254907 +O 12.48480180 9.53228880 9.20604720 3.01995834 0.32883100 -1.04902407 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=5.0 energy=-132.34614021 stress="-0.0012665275311449608 0.0007645062311472221 -0.0004983442272433889 0.0007645062311472221 -0.0023576566846380985 0.0008379932165840777 -0.0004983442272433889 0.0008379932165840777 -0.0011352016290762242" free_energy=-132.34614021 pbc="T T T" +C 7.47533080 9.25966000 10.94289840 -1.56436318 2.82719542 3.30807403 +C 6.26068260 8.75475420 11.65714420 0.57676251 0.83579855 0.03102837 +C 11.40984660 9.75040820 7.39411020 1.03271156 2.92550601 4.27141969 +C 12.09904360 11.13406220 7.52303900 -1.29080307 -1.17588182 1.44674174 +C 11.12962880 9.79382700 9.76676180 0.16357481 -2.26655232 -1.76665820 +C 11.76121520 11.04748920 9.85547620 1.87225858 3.18787976 1.46793050 +H 7.26460120 10.17013880 10.41217440 0.09378964 0.60182698 -0.33433868 +H 7.89818240 8.57736140 10.36694020 2.01669859 -3.35627353 -2.83356666 +H 6.46590560 7.91270100 12.24089480 0.57423989 -1.63152452 1.13219721 +H 5.79450900 9.47769040 12.29316140 -0.23378518 0.89739305 0.54662796 +H 5.53489660 8.45660180 10.97162720 -1.47735250 -0.56482021 -1.55732653 +H 11.78582580 9.20982560 6.64689160 1.69825758 -2.44819546 -3.17689712 +H 10.39952120 9.91518640 7.28057140 -2.86599822 0.43029793 -0.61496972 +H 10.10023080 9.91374240 9.66988380 -2.48186296 0.31828455 -0.25422670 +H 11.30789620 9.19852500 10.60499260 0.45430475 -1.27352863 1.64089882 +H 13.15507360 11.00156140 7.59425480 1.33706850 -0.13186868 0.10012074 +H 11.85368160 11.71330160 6.67620920 -0.33612168 1.17287127 -1.07086878 +H 11.37968360 11.70881240 10.65863080 -0.19857109 -0.45833064 0.16865840 +H 12.83550320 10.99266340 10.02992600 0.73602602 -0.57961272 0.42347165 +N 8.55817900 9.59953900 12.02722180 -6.32293484 8.26837892 -8.00972236 +O 8.78252780 10.80202300 12.09568200 0.77720708 2.05721511 0.55789076 +O 9.00757520 8.76882520 12.60505020 5.54752096 -9.93258231 7.16072927 +O 11.61977080 11.81987620 8.72053500 -0.49435388 0.89891881 -2.86507874 +O 11.59450140 9.03595380 8.62094980 0.38572612 -0.60239550 0.22786432 +24 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1,4-dioxane perturbation=5.0 energy=-132.23599116 stress="-0.0005344532050233248 0.0006484959563828883 -0.0006956969821738146 0.0006484959563828883 -0.002043680613916995 0.0006000177056134959 -0.0006956969821738146 0.0006000177056134959 -0.001272516558743684" free_energy=-132.23599116 pbc="T T T" +C 7.44486680 9.20854880 10.96834380 0.93737325 -7.48256189 4.67773744 +C 6.19931240 8.73480720 11.80568720 2.53440920 -1.06135942 -4.75758950 +C 12.55876360 10.31865880 7.62214880 1.39027479 -0.96432874 2.73681146 +C 12.62752020 11.41473560 8.56306140 -1.33739133 2.09384157 1.25706438 +C 10.47944380 9.65631880 8.52405900 3.36364235 -1.14658638 4.92373239 +C 10.55902900 10.81802660 9.57639680 0.58893148 -0.72868525 -3.60121775 +H 7.30035120 10.03411220 10.53102540 -1.05532054 6.60889584 -3.43417166 +H 7.81334140 8.40223540 10.31806960 -0.26314719 0.15792417 -0.16222848 +H 6.38614300 7.81622940 12.22919180 0.69074356 -2.23610949 1.39416409 +H 5.90767080 9.41328620 12.45253680 -1.46266749 3.52442999 3.34680750 +H 5.45163980 8.53667640 11.08066880 -1.26484100 -0.01189891 -0.85527689 +H 13.53205600 9.94953080 7.43377860 1.51117593 -0.42895578 -0.51683431 +H 12.12425880 10.61773200 6.78379280 -2.03003735 1.45572001 -4.36971028 +H 9.95794860 9.92084880 7.71379200 -2.14621742 1.08206249 -3.53412398 +H 10.06557380 8.78009520 9.05608140 -0.03405185 -0.03526524 -0.43737316 +H 13.16468760 11.19761240 9.44816680 0.89048666 -0.84026857 1.36196834 +H 13.09797760 12.29912240 8.18958040 0.36047529 0.88645893 -0.75008923 +H 9.60346060 11.18185120 9.79856940 -1.78411041 0.78116359 0.43838310 +H 11.04208420 10.50036740 10.42936940 1.13214914 -1.13631437 2.38333492 +N 8.59473960 9.38578060 11.97821280 -3.51286323 3.14098905 -1.16442297 +O 8.52572620 10.41946700 12.64283120 -0.08963471 1.03355635 0.76052933 +O 9.43978160 8.57462540 12.05379020 3.46029631 -3.68629487 0.20928875 +O 11.30155720 11.87391620 9.00258800 0.56176608 0.61135680 -0.73356827 +O 11.87143180 9.26258740 8.18055540 -2.44144150 -1.61776987 0.82678478 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=5.0 energy=-134.24425639 stress="-0.0015130270773702707 -0.00018251095179131453 -9.959341431428783e-05 -0.00018251095179131453 -0.0022942949374486345 0.0005579715047605817 -9.959341431428783e-05 0.0005579715047605817 -0.00071821642823962" free_energy=-134.24425639 pbc="T T T" +C 7.36561560 9.96771120 10.76965580 3.00804384 1.87589894 -0.47539440 +C 6.61227340 8.84094060 11.05419620 -2.15323136 -3.86433395 -0.14747307 +C 11.59323300 10.40133380 8.34194140 6.50657958 -2.85467619 0.54670375 +C 12.09591680 9.02746000 7.73416620 -3.70798341 2.47000444 -2.37529044 +C 11.75387880 10.34838520 9.80529200 0.32206140 -0.75807815 1.25704378 +C 12.06619800 9.08878880 6.17450480 0.02655259 0.46492440 3.64901379 +H 6.86987600 10.86528400 10.70288100 -1.68044380 2.34541567 -0.14655680 +H 7.93498820 9.93051620 9.86508740 0.57186855 -0.28959819 -1.08677084 +H 7.17683640 7.91793020 11.12883940 0.52498592 -0.31658333 0.01354910 +H 6.04123640 8.88165780 11.94435880 -0.71142972 0.33040903 1.32895791 +H 5.88079780 8.63264380 10.26725000 -0.14218233 0.16568075 -0.32186279 +H 12.33766840 11.12636520 8.02717580 0.07392814 0.70800007 -0.46127030 +H 10.69313220 10.68217020 8.07001100 -4.76415660 1.25081225 -1.58939732 +H 11.36845460 8.31048580 8.01627560 -0.85795550 -1.27881116 0.55773183 +H 13.00471740 8.72041400 8.07275360 2.91143397 -0.61630423 1.20691892 +H 11.06068700 9.69877360 10.27281660 -1.28184677 -1.45003195 0.38840811 +H 12.71628160 9.97354760 10.18782200 0.49254833 -0.34656100 -0.70542718 +H 11.14899540 9.38705180 5.81741260 -2.58661600 0.66883971 -0.77615848 +H 12.73495220 9.80107120 5.87051940 2.09813465 2.03305568 -1.01605452 +H 12.31228060 8.19994440 5.75767280 0.87054063 -3.12331551 -1.43469771 +H 10.84587600 11.65979080 11.03097500 0.76135863 -0.41523966 -0.83887581 +N 8.43530440 10.28031880 11.77287900 -0.68447065 1.45660734 -1.42817825 +O 8.97639540 11.37427700 11.74379180 0.45424436 2.36096608 -0.91692545 +O 8.73857760 9.45951960 12.56101380 0.85831988 -4.06888726 3.16376862 +O 11.60484400 11.57707180 10.38581520 -0.91028434 3.25180622 1.60823759 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=5.0 energy=-132.49189509 stress="-0.0018674260198017739 0.001575860742955612 0.0006790842069938161 0.001575860742955612 -0.002891849188066744 0.0004477504793708696 0.0006790842069938161 0.0004477504793708696 -0.0011430512755114097" free_energy=-132.49189509 pbc="T T T" +C 7.52716900 10.13816880 10.64131820 2.33901478 -6.36633743 2.89356776 +C 6.79615040 8.80272980 11.04019460 -4.42684215 8.66224466 -1.59460654 +C 11.57207740 9.64892060 8.65889880 -1.35812114 5.38254213 0.57405369 +C 11.45467280 10.56758060 7.40008600 0.50767543 -2.22774385 -0.14301273 +C 12.14923320 10.46965700 9.86629300 1.24722486 -6.99062865 -0.94906384 +C 10.88701140 9.79854240 6.18859140 -0.06438442 -2.20239233 4.53590120 +H 7.00121420 10.95476060 10.56283320 -3.20010633 4.46810020 -0.26468676 +H 8.07093100 9.95413260 9.78840880 1.36627721 -0.16923426 -2.43062796 +H 7.31387800 8.02779360 11.09658440 4.96731453 -6.72322618 0.32891793 +H 6.29126940 9.00350040 11.94526780 -0.63499003 -0.01308285 1.48941235 +H 6.00001320 8.72143560 10.30810200 -0.34800215 -0.44186246 -0.47535914 +H 10.59123420 9.38040940 8.93682260 -1.59482120 -0.69113432 0.44147680 +H 12.09908440 8.81456320 8.46761440 2.24433145 -3.07491728 -0.70474982 +H 12.45066380 10.89945000 7.15042460 0.73721052 0.38736619 -0.22161673 +H 10.87490320 11.43508820 7.59639420 -0.80111867 1.02653664 0.39644229 +H 13.10639400 10.74363980 9.59680520 2.54727293 1.02838455 -0.62313482 +H 11.61720020 11.26613340 10.10121240 -2.87502365 3.57596460 1.48429299 +H 11.47830400 8.91990060 5.97715800 0.45884873 -0.52802300 -0.12630032 +H 9.87857320 9.43867160 6.41699200 -0.26040555 -0.06582922 0.03219260 +H 10.84163900 10.35654300 5.38193760 -0.21767465 2.97283150 -4.27595395 +H 12.73350480 8.89667740 10.87506280 8.02658124 -11.09292956 -3.03421784 +N 8.65224460 10.42325400 11.67337220 -2.86490727 2.68450121 -5.59475687 +O 9.29601380 11.40258060 11.41952940 2.12150592 3.26720336 -1.11165365 +O 8.77818420 9.75949840 12.59526340 0.71933045 -5.35185674 6.73939720 +O 12.27275780 9.55417600 11.02333640 -8.63619083 12.48352308 2.63408617 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=5.0 energy=-133.77961322 stress="-0.0005188393584128875 -0.0005238887517787452 0.0002749998872034471 -0.0005238887517787452 -0.003756676624699878 0.00021243124857860866 0.0002749998872034471 0.00021243124857860866 -0.0005873002188299065" free_energy=-133.77961322 pbc="T T T" +C 7.50118320 10.17785760 10.70249820 3.10694343 -4.33252963 -0.92265467 +C 6.76376980 8.98302720 11.11671460 -1.40353379 -1.83040314 1.22529715 +C 11.93958140 10.14167820 8.45261340 -4.37993739 -4.37894609 1.42606630 +C 12.08453560 9.64671120 9.84638120 1.85854818 1.59461969 2.74680845 +C 10.39990360 10.29094600 8.16273100 3.43519298 -3.56580071 -3.38711089 +C 13.56870220 9.40283780 10.30169360 -2.60506681 -1.35958140 0.04362242 +H 7.02456180 11.03117020 10.78358540 -2.48917241 4.49942406 0.48066860 +H 7.86876240 10.04514600 9.68213440 0.02454123 0.22252670 -0.36791173 +H 7.29549020 8.00839160 11.02552640 0.10720533 0.64946017 -0.15243312 +H 6.43653160 9.01592680 12.18642440 0.20496403 0.16765455 -0.45269043 +H 5.83061140 8.85999200 10.54122140 0.06371147 0.17539926 -0.10939193 +H 12.41161820 10.98602420 8.30059080 2.52615140 4.59013978 -0.92243048 +H 12.32281920 9.34993700 7.84543660 0.43669283 -0.56121295 -1.14538884 +H 11.57981480 8.76421180 10.10101640 -1.20625922 -1.73693385 -0.24430873 +H 11.64775360 10.36551400 10.60004920 0.28397234 -0.12650595 -0.60058039 +H 9.89936260 9.32503080 8.31704660 -0.06030365 -0.21830518 0.48250832 +H 9.99785900 11.00240580 8.72447640 -1.88414656 3.33028114 2.54063655 +H 14.02379680 8.65268860 9.69459780 0.51483623 -0.87182805 -0.62732890 +H 14.08682900 10.26789680 10.18900080 1.90516726 2.90215389 -0.43351780 +H 13.66327380 9.11817260 11.34336920 -0.21268659 -0.27184999 0.46339866 +H 10.60504680 10.07779620 6.23039780 2.13071840 -3.13672680 -2.67501053 +N 8.82296580 10.34184400 11.48024180 -6.88405878 -5.97977460 -1.75753803 +O 9.29808340 11.35367080 11.42103660 5.30753287 11.66135979 -0.88896408 +O 9.23785560 9.41331860 12.06629280 1.93511698 -5.23944548 2.94904795 +O 10.21187080 10.64971760 6.80123040 -2.71612976 3.81682479 2.32920616 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=5.0 energy=-134.39472599 stress="-0.0014642682894901973 0.00015475459870098237 0.0002578026695919192 0.00015475459870098237 -0.002367769240138946 -0.00015438213040238618 0.0002578026695919192 -0.00015438213040238618 -0.0005229354985729674" free_energy=-134.39472599 pbc="T T T" +C 7.45657660 10.16252740 10.68185780 2.60299181 -4.34920159 0.53420827 +C 6.70220940 8.89296500 11.09160880 1.20441843 1.75070135 -0.77216945 +C 11.66116100 9.78950000 8.40092280 1.65145642 -0.95722261 0.81382382 +C 11.53658520 11.22052220 8.23935480 0.07302435 2.87538173 -1.16878530 +C 11.83981080 9.26365860 9.84238140 0.74569671 5.25367974 -2.16231677 +C 11.49799020 11.75493180 6.76457820 -3.38229681 0.83519364 3.66603954 +H 6.91008780 10.98534700 10.67776740 -2.68007430 3.97880572 -0.00889516 +H 7.92650840 10.03066180 9.72054860 0.24802467 0.03655377 -0.73357205 +H 7.33075340 8.04932480 11.09805640 1.03501729 -1.26715934 -0.17413920 +H 6.33216340 8.99905500 12.05694920 -0.94062374 0.23896527 2.02898075 +H 5.90180220 8.74300600 10.41749180 -1.13201528 -0.23246874 -0.96033754 +H 10.82237120 9.33611480 8.00623140 -2.23604915 -1.38696252 -1.06305320 +H 12.49709340 9.44825660 7.79020740 0.52125696 -0.37406347 -0.22321607 +H 12.33289860 11.77049520 8.70293780 1.09137091 0.24473015 0.60890954 +H 10.68617360 11.63042040 8.75388480 -1.03118361 0.08817747 0.41744786 +H 12.72899420 9.73831200 10.21098960 1.30460408 0.52111141 0.56737415 +H 11.08514620 9.69223340 10.42218200 -1.76261008 0.73216369 1.26786820 +H 12.31367600 11.51383000 6.27058660 4.26032229 -1.21276056 -2.53865331 +H 10.66166920 11.31909260 6.29249600 -1.26758333 -0.75907007 -0.96490652 +H 11.32908520 12.82916520 6.70719140 0.13293149 0.38022212 0.22364658 +H 12.52962960 7.56371460 9.49591280 0.79604203 -0.55431474 -0.52887064 +N 8.67741740 10.50032340 11.58664900 -3.51780664 -3.61012828 -0.16360698 +O 9.23744480 11.50149060 11.34765880 2.63072760 4.57845274 -1.09338213 +O 8.94382080 9.69774220 12.46263380 0.56985633 -1.10931134 1.32173144 +O 11.82198460 7.98382500 9.97280200 -0.91749844 -5.70147558 1.10587415 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=5.0 energy=-133.92946065 stress="5.4345962155235566e-05 -4.974529584647401e-05 0.00024381107234291757 -4.974529584647401e-05 -0.0008178653919851283 0.00017374201844301435 0.00024381107234291757 0.00017374201844301435 -0.00306838843244716" free_energy=-133.92946065 pbc="T T T" +C 7.32502920 10.38802260 11.02890420 -1.28698558 -1.98811780 4.31822824 +C 6.57569720 9.07385540 11.31237020 -0.11807276 2.90118768 -4.06789143 +C 11.67722640 9.57327080 8.51789720 1.45708411 1.79310979 -1.51756409 +C 13.03070840 10.36097720 8.65366040 -0.05343418 -6.23296543 -3.07136018 +C 10.49724360 10.51209260 8.30051320 0.55553213 -4.16494476 4.64851205 +C 14.23737480 9.34342940 8.78311040 -0.21885866 6.35933371 -3.33715626 +H 6.88382880 11.21443440 11.53010340 -0.60785262 0.97973815 0.45869048 +H 7.43792780 10.58681260 10.06762680 0.30844421 0.81851365 -4.89021338 +H 7.03201000 8.29804840 10.80390480 1.13336712 -1.85883663 -1.11588020 +H 6.50132160 8.85618100 12.26915220 -0.26141137 -0.89895439 4.91346561 +H 5.58816260 9.17717560 10.89259320 -0.74004276 0.09601868 -0.20293119 +H 11.71557300 8.85784860 7.70154980 0.23701703 -0.24030774 -0.56602659 +H 11.60118720 8.99163280 9.37937220 -0.72766730 -1.01121824 1.97238934 +H 13.00612680 10.98984980 9.40007920 -0.15484293 3.47348945 4.27095560 +H 13.14825260 10.86213300 7.75578080 0.45890400 1.50721612 -2.01192738 +H 10.51662540 11.14574920 9.13972060 0.05210792 1.75975675 1.25699657 +H 10.53980280 11.01520420 7.45511120 0.08865853 2.41293362 -4.33596736 +H 14.17323580 8.82599360 9.58404860 -0.45644866 -3.70863367 5.79904451 +H 14.32009560 8.73293220 7.96845720 -0.09169861 -1.84763881 -2.48095547 +H 15.17144160 9.92074240 8.79172560 0.16633155 0.06161989 0.22204764 +H 9.27908500 9.16110520 9.10971040 0.46204520 -0.20461201 0.55417364 +N 8.67157780 10.33177080 11.53822440 3.69489663 -0.80264754 0.86325026 +O 9.17805420 11.30502560 12.11615500 -0.85105088 0.52722287 0.00098318 +O 9.38487560 9.29971000 11.34633660 -1.26288240 0.23478649 -0.32922195 +O 9.29976620 9.77402960 8.36824520 -1.78313973 0.03395014 -1.35164162 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=5.0 energy=-133.56958012 stress="-0.0011073016401363781 0.0007258978098302806 0.0007141568321154722 0.0007258978098302806 -0.0023978501996126497 -0.00026851032178037385 0.0007141568321154722 -0.00026851032178037385 -0.0017527020326871569" free_energy=-133.56958012 pbc="T T T" +C 7.47234660 10.26949500 10.89260060 -0.14824212 -2.55234384 -0.89714328 +C 6.81082520 8.92797180 11.26589520 -1.08819137 5.96081064 1.51709170 +C 11.43249360 9.61660520 8.64153240 1.63265773 4.71183495 -1.84066910 +C 10.63549420 10.79237260 7.99419580 1.85640398 -4.63425759 -5.70982829 +C 12.63866300 10.15357280 9.36094280 -0.16631229 -1.48778020 1.36972755 +C 9.42028320 10.28439860 7.10952860 4.45167419 -2.34919077 3.93752096 +H 6.98854940 11.13201220 11.23997480 -1.03206078 1.35841074 0.56614636 +H 7.60726820 10.34775020 9.81302820 -0.12166981 0.17435166 -0.35537243 +H 7.27504020 8.14692940 10.94973260 3.24613258 -4.97236377 -2.23053556 +H 6.70586640 8.88087780 12.30881500 -0.07800758 -0.18474557 1.81278972 +H 5.85482600 8.97250400 10.87962060 -2.42713624 -0.10035209 -1.06548462 +H 10.86285660 9.10648300 9.26114340 -2.94151976 -2.64528164 3.24683563 +H 11.78661260 8.99707220 7.90021180 0.67244309 -1.81185988 -2.14261415 +H 11.30891400 11.31577800 7.26898520 -0.12115967 -0.06395272 0.51618811 +H 10.33584380 11.42521160 8.65509600 -1.98738692 4.15793104 4.44999266 +H 13.25940960 10.73548840 8.75495660 1.16501869 1.10370874 -1.60306794 +H 12.34896600 10.79507300 10.16033940 -0.47397699 0.66595550 1.01407546 +H 9.76271540 9.60679640 6.40078160 0.87596918 -1.26785484 -1.75945279 +H 8.81959260 9.70652980 7.73468360 -1.63607301 -1.03503767 1.30238022 +H 8.92625980 11.00440280 6.69929180 -3.17078119 4.66068137 -2.58978195 +H 13.72513660 8.56612420 9.36887600 1.75098117 -3.48268778 -3.82374343 +N 8.82581740 10.35204240 11.40542360 0.71929895 2.02305747 -0.48849736 +O 9.46473740 11.37187540 11.19978820 0.18977849 2.80131019 -1.19373499 +O 9.34193940 9.47357580 12.01126980 0.75910618 -4.49330835 2.29542764 +O 13.44743200 9.13077240 9.99968460 -1.92694651 3.46296441 3.67174987 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=5.0 energy=-133.53513016 stress="-0.001639407981554789 0.0005431651471517966 0.00023376923938197566 0.0005431651471517966 -0.0030311356169802875 0.00011488912496306975 0.00023376923938197566 0.00011488912496306975 -0.0004790642554856085" free_energy=-133.53513016 pbc="T T T" +C 7.15863560 10.15341800 10.67831920 -1.04240423 -1.66283985 3.52660607 +C 6.48757360 8.79416660 10.97927040 -2.90348649 6.80097160 0.37376237 +C 12.09097400 9.96135800 8.79099200 0.77661351 1.30544834 -1.95141795 +C 11.11875860 9.93337260 9.90928020 -1.55637831 -0.46043359 -2.06956674 +C 11.51007040 10.03177900 7.32233800 3.84650755 2.39591276 2.00734636 +C 11.69353160 9.77226760 11.23739020 0.17430871 3.03635453 -0.31524281 +H 6.49258280 10.96601280 10.60608440 -1.20759898 1.10071638 -0.18491159 +H 7.73550000 10.12431260 9.85148240 2.16158067 -0.09634427 -3.04600119 +H 7.09699920 8.07086480 11.06703800 4.70131720 -5.36537666 0.61127057 +H 5.86974940 8.88312900 11.85391020 -0.22636149 0.02708114 0.86806138 +H 5.80901540 8.64971280 10.21424820 -1.54079896 -0.64378538 -2.10568262 +H 12.83939000 10.78382980 8.90172260 -0.49392388 0.02327975 -0.07019688 +H 12.70922000 9.11474140 8.79703280 1.11217958 -1.91083311 0.22734800 +H 10.39551740 9.13275040 9.64747520 -0.02825244 -0.18696270 0.37950045 +H 10.52902060 10.82636180 9.78873260 -0.55563986 0.91787165 0.37788278 +H 10.89606400 9.26149680 7.12997660 -2.39751813 -3.19224400 -0.84451538 +H 11.01100840 10.94213900 7.25857940 -1.52630581 1.76140355 -0.18380049 +H 12.21193820 8.91582760 11.31656460 2.11497759 -3.36719637 0.34171228 +H 12.36610900 10.60701260 11.45509240 0.26838154 0.16694288 0.10655588 +H 10.96077500 9.78496300 11.96373840 -1.80018373 -0.01052189 1.92057039 +H 13.05426920 9.47357960 6.32504300 3.25861718 -4.50944085 -0.08349664 +N 8.13871100 10.62756880 11.79282400 -5.34107152 -12.81378089 1.01326317 +O 8.57810240 11.63816040 11.69545120 5.35040820 12.19000985 -0.95137052 +O 8.36582440 9.76325640 12.69085780 0.06902404 0.47069999 -0.12633880 +O 12.53888560 10.19930260 6.32782660 -3.21399195 4.02306715 0.17866192 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=5.0 energy=-132.8982226 stress="-0.002375772920777849 0.0016848289039769766 -0.000797470287240881 0.0016848289039769766 -0.0013179785190883745 4.370076874860363e-05 -0.000797470287240881 4.370076874860363e-05 -0.001320658292307045" free_energy=-132.8982226 pbc="T T T" +C 7.83319120 10.34514320 10.88692240 -2.52156505 -0.67400407 -1.64747632 +C 6.93082340 9.07916760 10.95240160 2.14823966 1.16558284 -2.24852377 +C 11.43426680 9.81471620 8.95277660 1.87829882 1.41139957 -5.13423158 +C 11.42674280 8.78687800 7.73552020 7.49704491 -2.14435250 7.82930786 +C 11.59162460 11.30646300 8.45430200 0.67870518 -2.86590288 -1.64707427 +C 11.39072520 7.32705940 8.38123920 -2.92726552 1.50297097 -3.35866035 +H 7.21661260 11.23395860 10.97845420 0.10904777 0.36707736 0.48806632 +H 8.25215080 10.39358820 9.89147440 0.64976801 0.00443258 -0.50349669 +H 7.54022780 8.20657240 10.85395740 0.49110560 -0.91010385 -0.15591616 +H 6.45787520 9.06095320 11.84014360 -1.81179092 -0.18479766 3.43256828 +H 6.17521840 9.07665580 10.18173080 -0.24976983 0.17467994 -0.60062946 +H 10.59074640 9.72485400 9.48543960 -3.42789705 -0.35240102 2.12604546 +H 12.25631500 9.64948460 9.55206160 2.01542058 -0.83517406 1.67162685 +H 12.39860520 8.83311340 7.22163080 -0.05531436 0.34610619 -0.20348353 +H 10.73094760 8.96813760 7.14306780 -6.57175352 1.40290160 -5.42618996 +H 12.56673640 11.40664620 7.89695000 -0.16651383 -0.03649414 0.46525944 +H 10.85928440 11.43768200 7.67854940 -0.83682718 0.44940788 -0.54520381 +H 12.16844200 7.08556920 9.00235500 2.25662274 -0.37101367 1.61067212 +H 10.44598360 7.25073120 8.91022800 -0.35066389 -0.21485770 0.49131117 +H 11.31515340 6.60587140 7.54375880 0.21355425 -0.09920498 0.27432193 +H 11.97248700 12.07362360 10.09446360 3.20250744 -0.68546956 3.95851471 +N 8.93518360 10.30659780 11.84669500 -11.50492422 15.31515025 -0.29401799 +O 8.98557960 11.34200200 12.55396940 0.54536201 0.55706075 0.77645053 +O 9.57222720 9.44240100 11.86533640 12.17610576 -15.79375980 0.75318036 +O 11.39968840 12.22887960 9.42522880 -3.43749736 2.47076596 -2.11242113 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=5.0 energy=-134.11023456 stress="-0.001889719841554188 -0.00053760478015833 -0.00033102125141183436 -0.00053760478015833 -0.0013957092376516097 -0.0005433598073384145 -0.00033102125141183436 -0.0005433598073384145 -0.0015154778059285486" free_energy=-134.11023456 pbc="T T T" +C 7.79891500 10.27164260 10.73743920 -1.97304319 -2.25689946 -0.57310077 +C 6.79816560 9.09117540 11.07695360 5.36288975 1.63769579 0.91711795 +C 11.63057980 10.22312720 8.59464500 0.75772181 0.92829439 3.42135096 +C 10.90966500 9.69212600 7.50110420 -0.27865571 -1.00311168 -4.05169770 +C 11.78756140 9.28177440 9.82726860 -1.28231313 1.02659727 -3.32142320 +C 10.74141600 10.62229600 6.25772760 2.64926068 1.60436655 3.74752371 +H 7.26530180 11.16470840 10.76560520 -0.92207005 2.08090657 0.26512808 +H 8.08674460 10.17215760 9.71695300 0.75142394 -0.08506307 -1.12520461 +H 7.34821540 8.18990200 11.03899340 0.61287131 -1.39069947 -0.27527381 +H 6.53463120 9.20403540 12.05938260 -1.07171704 0.29867952 2.78046662 +H 6.00631960 9.06939160 10.48127200 -3.49492192 0.14063951 -2.90463076 +H 12.60829420 10.52305980 8.35035280 1.79188113 0.47848051 -0.67613101 +H 11.18225040 11.14055460 8.98824380 -0.40438847 0.36980820 0.05622816 +H 9.94977380 9.39537020 7.77981080 -2.17961391 -0.60983138 0.76659020 +H 11.35864460 8.75237120 7.12930560 0.20707947 -0.05804315 0.05671259 +H 10.84905620 8.91221400 10.06380500 -2.68617680 -1.07416816 0.51603671 +H 12.35105820 8.46447560 9.54938240 1.48188111 -2.24589425 -0.97011144 +H 10.27335900 11.55258120 6.59414740 -0.21475328 0.25468983 -0.03204726 +H 11.74143720 10.91250560 5.90234300 0.02816167 -0.01332927 -0.16226687 +H 10.21291960 10.23943060 5.49697380 -2.10901363 -1.74174994 -2.88241040 +H 11.87258240 10.45392640 11.31071780 -1.32338970 1.58225815 0.98864166 +N 9.01840040 10.46376820 11.53398420 -5.62658293 -7.30059476 2.25241938 +O 9.69799840 11.33733100 11.26332920 5.69211077 6.87221656 -1.86481449 +O 9.16682820 9.61182400 12.43471360 0.66758307 0.00300862 0.52202855 +O 12.38027540 9.80155260 10.87898760 3.56377505 0.50174311 2.54886772 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-butanol perturbation=5.0 energy=-132.6114594 stress="-0.001083579898409163 0.0013216592368840538 -0.00022593793050060216 0.0013216592368840538 -0.0018927941155986693 0.0006479886902117004 -0.00022593793050060216 0.0006479886902117004 -0.0029962473348306646" free_energy=-132.6114594 pbc="T T T" +C 7.19306080 10.51780280 10.89942560 4.06541403 -7.63534450 0.32995539 +C 6.59167160 9.13912640 11.32891420 0.85114553 3.03598341 -2.73704933 +C 11.46234100 9.82216940 8.41127780 1.47046380 2.63559098 -0.20549545 +C 11.45642300 9.20402940 9.69261260 -0.63534079 -2.05984866 4.64337644 +C 12.76431860 10.67381260 8.17541540 -8.19207688 4.40865934 -1.18496857 +C 10.30515900 8.16726240 10.02534780 0.02201666 3.82112763 -4.16072582 +H 6.63889100 11.27042580 11.08350540 -3.93634574 5.60628387 1.48723674 +H 7.51366260 10.47484780 9.88940620 0.26116204 0.18145181 -1.19295022 +H 7.21927400 8.34881220 11.10751460 1.71887591 -1.71464125 -0.50130450 +H 6.35889820 9.12879580 12.30379920 -0.96765025 -0.02179061 3.85265844 +H 5.73263200 9.00667980 10.74956480 -1.85653181 -0.33211719 -0.96929425 +H 11.42827660 9.13505400 7.66764720 -0.09317590 -2.52681377 -2.70743339 +H 10.57370100 10.41431760 8.29287280 -0.62628581 0.91290037 -0.16177382 +H 11.39839200 9.92399260 10.52511280 0.04156274 0.45576092 -0.14686278 +H 12.37851480 8.66883540 9.93970080 0.50203449 -0.18320480 -0.29036564 +H 12.73789500 11.43832200 8.93689620 0.45221448 0.48758026 0.73032245 +H 13.55346340 10.14410840 8.21248100 5.95178609 -3.90428718 -0.00516153 +H 9.34649160 8.65412120 9.74317800 0.04143645 -0.10040464 0.35936741 +H 10.39375280 7.39999700 9.32786520 0.15756654 -1.93819930 -1.31211654 +H 10.25928400 7.79938140 10.95297500 0.08269294 -1.22331035 3.91318461 +H 11.95788340 11.89996460 6.81364400 -3.11093798 2.20010249 0.18208473 +N 8.55516720 10.69457720 11.69340840 -5.60836875 9.52483379 -14.40751969 +O 9.19913240 11.61746360 11.18687020 1.54017100 1.34194874 -0.59734128 +O 8.78159600 10.11331160 12.57275900 3.94989874 -9.99923019 14.71310993 +O 12.67827220 11.34867840 6.87705740 3.91827248 -2.97303118 0.36906666 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=5.0 energy=-116.04329325 stress="-0.0011069263694001845 5.556811829868389e-05 -0.00035475606285915914 5.556811829868389e-05 -0.002942610919915878 -0.0006171482014924681 -0.00035475606285915914 -0.0006171482014924681 -0.0020814382676080053" free_energy=-116.04329325 pbc="T T T" +C 9.59197840 7.58325500 10.18247260 1.21626866 1.15192108 4.47745825 +C 9.03820060 7.45618860 11.61318760 -2.13686255 0.90251025 -4.16918226 +C 9.28539940 11.62921020 10.01723340 5.37275396 6.41983118 -0.20301016 +C 9.54660060 12.36594120 8.65527280 -4.21862360 -3.69123761 0.78882925 +C 10.69951160 11.50776240 10.74328140 -8.74810907 4.52604818 5.79594722 +H 9.06615560 8.22518420 9.60387120 -1.79464910 2.20215760 -1.94470806 +H 9.67208180 6.69420880 9.72028980 0.37148594 -3.41799661 -1.78389636 +H 9.56908060 6.82840960 12.17145620 2.30193570 -2.82776145 2.43742885 +H 8.99037280 8.38758420 12.05608480 0.00997455 2.27238394 1.15100551 +H 8.00622500 7.11703780 11.51310840 -0.28595791 -0.30437857 0.11116463 +H 8.64573920 12.28525560 10.55166840 -0.82616116 0.60903550 1.00464613 +H 8.86987940 10.77067400 9.90834640 -2.78052742 -5.87630598 -1.01198572 +H 9.98623400 13.27014020 8.75051560 1.19068351 3.28853373 0.50948098 +H 10.15985760 11.74385440 8.09407460 1.59723328 -1.30258171 -1.44869052 +H 11.05332680 12.48811680 10.99474360 0.44967025 0.86455820 -0.08759781 +H 10.48554980 11.06029180 11.74862800 0.38422637 -0.07720151 -0.51406331 +H 11.31381140 11.01536920 10.27750480 6.70867699 -5.40440658 -5.14714561 +H 7.90906600 11.78039620 7.76469180 -4.01779750 -8.92061475 -1.86051619 +N 11.03083900 8.14713280 10.20771620 -7.23845949 -1.33304550 -6.40508016 +O 11.61784200 8.12008180 11.16088260 6.12134714 -0.25441121 10.33453313 +O 11.40631120 8.53212180 9.14241820 1.43645718 1.63653666 -4.21583180 +O 8.27642280 12.52405980 7.93328380 4.88643425 9.53642515 2.18121401 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=5.0 energy=-117.92118843 stress="-0.0013736792257654194 0.00045352529837639237 3.10996861102119e-05 0.00045352529837639237 -0.0007068739084674079 0.00022231632603785404 3.10996861102119e-05 0.00022231632603785404 -0.0018181149395036784" free_energy=-117.92118843 pbc="T T T" +C 9.64812660 7.78990740 10.35553060 1.01505287 0.36178192 -2.19243155 +C 9.03825660 7.47990580 11.64355620 -1.62416287 2.44954826 -2.01341260 +C 9.61472120 12.64603460 9.68707140 4.72926542 -6.50169047 0.30608513 +C 9.14584660 11.43116340 8.80032580 0.89265007 -0.07129614 5.00953497 +C 10.13829000 12.11092260 11.08839420 0.65227543 2.12208621 -3.01929460 +H 9.11688100 8.45533160 9.65894100 -0.48024690 0.04905399 0.30102829 +H 9.89909460 6.93694000 9.72578160 -0.05301900 -0.55701339 -0.06083037 +H 9.58240040 6.86334660 12.20014760 2.40152831 -2.72262007 2.52500114 +H 8.83768180 8.38681240 12.14883280 -0.12929283 1.16888256 1.01085039 +H 8.09646900 7.07170140 11.42626720 -1.67598215 -1.00763379 -0.19369761 +H 10.43557980 13.07458220 9.15672540 0.81925966 0.72345190 -0.47731339 +H 8.90080760 13.27942380 9.79891000 -4.90496267 4.30045927 0.76836830 +H 9.95189080 10.72920540 8.65482440 0.79138302 -0.39624118 0.05192492 +H 8.37890520 10.88237680 9.39507280 -0.16803431 -0.14176196 0.13740475 +H 10.97159860 11.46391720 10.97406960 0.92556863 -0.95067723 -0.30100031 +H 10.50302220 12.95310180 11.62504460 0.30731146 0.95420246 0.90637194 +H 9.39995200 11.64642440 11.61703780 -2.26543689 -1.40229218 1.62361812 +H 8.03002860 12.41262500 7.65329980 -1.74221730 1.54540125 0.10464269 +N 10.98489700 8.49003400 10.43879700 -1.84489759 -1.02015063 1.13196591 +O 11.40358460 8.74185500 11.53240520 0.91632217 0.61396460 3.77016326 +O 11.57494880 8.76793100 9.44724420 1.48005280 0.68815533 -4.28085561 +O 8.72148280 11.79099860 7.62437280 -0.04241735 -0.20561070 -5.10812378 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=5.0 energy=-117.65808202 stress="-0.0021215499376733885 0.000269211018560882 -0.0002710460909004921 0.000269211018560882 -0.0007866503190957061 -0.0001797109858314068 -0.0002710460909004921 -0.0001797109858314068 -0.0012081960096468286" free_energy=-117.65808202 pbc="T T T" +C 9.77799540 8.00700180 10.28142340 -0.09282787 -0.07400108 1.07629230 +C 9.13228780 7.67443040 11.62905320 4.74573679 2.28099461 -0.26488345 +C 9.11798060 11.47709440 8.63623460 -0.90856209 0.06382872 -3.32660515 +C 9.32994020 12.12471320 9.91113260 1.69953480 -1.74691998 1.64538579 +C 9.09693400 12.49190280 7.40815080 5.21269757 -7.22276518 1.12353470 +H 9.27477840 8.79646520 9.77257920 -0.52910265 0.77586255 -0.50679498 +H 9.82438440 7.15889920 9.64097020 0.01698808 -0.99709116 -0.81718289 +H 9.67859240 6.90936640 12.12385500 0.57625390 -1.00306657 0.54121318 +H 9.20164040 8.55600000 12.26430560 -0.17083827 0.28833975 0.22703714 +H 8.19321260 7.40382720 11.50123340 -4.71556626 -1.32485895 -0.67100761 +H 9.80787580 10.67155220 8.41462900 0.75842068 -0.16670358 0.09513642 +H 8.16737600 10.97742000 8.57618480 -1.09029477 -0.36478171 0.35352767 +H 10.37502740 12.44543760 9.96059220 0.18681252 0.21238188 0.30862655 +H 8.71489480 12.95350060 10.03794140 -1.38704611 1.85521861 0.41299979 +H 10.05717340 12.88317780 7.35686020 2.07132531 1.34481548 -0.08626450 +H 9.00909260 11.96598120 6.49085120 -0.50009275 -0.79569496 -1.05271411 +H 8.45170760 13.15455500 7.49551080 -6.16261915 6.27122083 0.86343090 +H 8.29106140 11.07888860 11.17747060 -5.76081478 -0.61439696 0.95874470 +N 11.23066340 8.47809380 10.34890440 -4.57622991 -0.91713130 -1.33936965 +O 11.78819920 8.35741400 11.36274900 3.20559828 -0.73959091 5.87821866 +O 11.68563760 8.92722300 9.34894500 1.52739993 1.71943766 -4.10016346 +O 9.15887960 11.17823740 11.02795100 5.89322675 1.15490225 -1.31916201 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=5.0 energy=-118.05024012 stress="-0.0009719907092530207 -0.00028388556173843777 -0.0001903082069988972 -0.00028388556173843777 -0.0009309773970208216 -0.0010320965607239498 -0.0001903082069988972 -0.0010320965607239498 -0.002406352046302435" free_energy=-118.05024012 pbc="T T T" +C 9.65337820 7.71342340 10.27175600 -1.13212442 1.14252404 1.37652785 +C 9.00328560 7.48283160 11.63973020 3.99365246 0.02960623 -1.30743964 +C 9.61729180 12.78405460 9.11206780 -0.64572686 -4.44255500 -5.54673372 +C 9.26104840 11.34894660 9.47871340 -0.43025112 1.99221569 0.92072564 +C 10.83596900 12.75973960 8.22099000 0.61821433 0.53718487 0.92349616 +H 9.06254500 8.42390500 9.68227360 -0.14480209 -0.05583058 -0.19682046 +H 9.81410500 6.83380700 9.71273780 0.16979081 -1.25777655 -0.83510354 +H 9.62695040 6.84386560 12.24205000 0.35444569 -0.52776127 0.39305088 +H 8.89030740 8.36988340 12.15058800 -0.28425674 2.31075842 1.18547536 +H 8.11064160 7.06432960 11.50216680 -3.93334091 -1.92864970 -0.57042322 +H 8.80283140 13.15469600 8.51708980 -0.83970292 0.56180552 -0.25427702 +H 9.75209780 13.33477380 9.88962900 0.86772170 3.63676689 5.25680094 +H 9.11642640 10.73452880 8.66235840 -0.17489205 -1.21354816 -2.39993781 +H 10.03800920 10.92718440 10.03381740 1.90811807 -0.81756048 1.19093713 +H 10.73645100 12.22778660 7.31816300 -0.61567051 -0.99531071 -1.37464634 +H 11.15335280 13.73838020 7.92900560 0.19878482 1.12794063 -0.19206691 +H 11.69656360 12.32170620 8.70293380 0.55906222 -0.35955099 0.55256862 +H 8.10604800 11.74614800 10.92899460 0.13226609 2.89190241 4.19207671 +N 10.97531460 8.37596940 10.36543940 -1.14741669 -0.95711381 -0.71218821 +O 11.41127900 8.75992620 11.39757380 0.71243085 1.25844791 5.04664561 +O 11.59885000 8.51697340 9.35596420 1.37964403 0.01506258 -4.37287140 +O 8.06874140 11.22841860 10.20049840 -1.54594675 -2.94855793 -3.27579664 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=5.0 energy=-118.31530556 stress="-0.0016863842131530373 0.0002853851030304586 -0.0005080241088486117 0.0002853851030304586 -0.0010349035171740787 -0.00020289962153965293 -0.0005080241088486117 -0.00020289962153965293 -0.0010497911205071555" free_energy=-118.31530556 pbc="T T T" +C 9.60528480 7.74012200 10.42074060 -0.43470468 -0.15962351 2.37977771 +C 8.94929820 7.49422720 11.78801900 -1.88058940 0.45584131 -4.65832681 +C 9.85440620 11.37233600 8.57726680 -3.78377668 1.18639292 0.00503738 +C 9.05539760 12.19177120 9.63221180 0.58884450 -4.37342522 0.18002809 +C 9.98285100 12.14371960 7.33085220 0.01916697 0.22722651 -0.82561503 +H 8.97021100 8.25463000 9.76775780 -1.39254243 0.85343787 -1.24110635 +H 9.95871100 6.87131360 9.95191840 0.50534979 -1.50649893 -0.78654763 +H 9.57747920 7.11043760 12.43695560 3.33379208 -2.06071340 3.35923370 +H 8.54076660 8.36706240 12.15160900 -0.90755265 2.24721235 0.92906039 +H 8.13384320 6.81827040 11.61262400 -0.64578535 -0.68966662 -0.03068993 +H 10.75768060 11.10733820 8.94739480 3.19439509 -0.93698470 1.36852106 +H 9.28514300 10.47292780 8.36423900 -0.24406286 -0.57970633 0.07498483 +H 9.57124420 13.03167880 9.88012900 1.79861766 2.82959892 0.97585840 +H 8.12978760 12.46844160 9.25072820 -2.03644717 0.53168776 -0.85827703 +H 10.48392220 13.06576420 7.44497200 0.87792265 1.47282436 0.47492390 +H 10.53167380 11.64445320 6.57406440 0.86987602 -0.94148660 -0.92039278 +H 9.06883300 12.40505200 6.84178100 -1.26827357 0.09536317 -0.17430994 +H 9.54104760 11.08917340 11.17336900 3.67022520 -1.30304149 1.69313974 +N 10.75389440 8.61991940 10.52109620 0.76115038 0.23565501 -0.00671166 +O 10.87585700 9.39873340 11.43717740 -0.83628749 1.65373390 2.93026139 +O 11.59691240 8.59453200 9.65731400 1.52233228 -0.99627223 -2.86900965 +O 8.76391320 11.37880500 10.80691180 -3.71165033 1.75844496 -1.99983978 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=5.0 energy=-117.66051302 stress="-0.0004589379538148857 -1.797288739965616e-05 -0.0005114733165877938 -1.797288739965616e-05 -0.0009351086456697347 -0.00021238494906391283 -0.0005114733165877938 -0.00021238494906391283 -0.002272625435129555" free_energy=-117.66051302 pbc="T T T" +C 9.84413080 7.30142020 10.42239240 1.62817444 -0.37617064 -3.14405500 +C 9.21883220 7.16698560 11.71042500 2.26695860 3.15296013 0.37266042 +C 8.59304860 12.05626060 9.52730260 1.86930093 3.92314311 -0.93640162 +C 10.03362220 12.20132380 8.92815660 -1.45567286 5.45331746 7.30965778 +C 8.23369840 10.72857640 9.78641040 -2.32923454 -3.38777807 1.15840859 +H 9.21277460 7.58323500 9.60786680 -1.04539165 0.29682047 -0.68037124 +H 10.34071860 6.40526560 10.01771660 -0.02024752 -0.29425414 0.29818438 +H 9.97309280 6.95981860 12.40198480 1.22671777 -0.71035109 1.62852305 +H 8.83252320 8.11578980 12.00637800 -0.77644013 0.92130023 0.40012567 +H 8.51553280 6.46690800 11.70004280 -3.20578533 -3.16075614 0.01328849 +H 8.50589700 12.70409160 10.41511640 0.25273241 -0.03478809 0.06726275 +H 7.94060740 12.52764340 8.80855080 -0.70226471 0.27350667 -0.63650074 +H 10.72033680 11.85432980 9.70452660 0.38263104 -0.06847136 -0.04148024 +H 10.14012660 11.69105460 8.14044800 0.88149718 -3.99576352 -6.60663810 +H 8.82161800 10.26258500 10.54268880 0.87840678 -0.40707590 1.04119036 +H 7.18559040 10.57852660 10.14048040 0.25563266 0.29500692 -0.11864042 +H 8.31516240 10.07211500 8.95064000 0.13563772 -0.66123869 -1.23902106 +H 9.87024400 13.98483720 8.11672680 -3.83843028 2.42166293 -4.65537012 +N 10.97248080 8.33291240 10.22912680 -1.82134400 -1.15001252 2.61107245 +O 11.37725320 8.86719080 11.23392920 0.80846345 1.11830031 2.68699099 +O 11.38664900 8.57203820 9.14536940 0.92316263 0.22277428 -4.21093961 +O 10.38220160 13.63680860 8.74174000 3.68549540 -3.83213236 4.68205321 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=5.0 energy=-117.8512028 stress="-0.0013994473960557746 0.0005571674860380038 0.00033036405170842447 0.0005571674860380038 -0.0010911657224951066 -0.0005528537169377226 0.00033036405170842447 -0.0005528537169377226 -0.0023978501559220856" free_energy=-117.8512028 pbc="T T T" +C 9.70468020 7.71786760 10.23727220 0.88038311 -0.51617355 1.81122738 +C 9.00396740 7.50247480 11.54046520 -1.06318920 -1.31962145 -2.68598656 +C 9.59364820 12.79728080 9.30174040 3.01822193 -3.38212968 2.26102920 +C 9.14482560 11.31764500 9.26818560 3.58750183 2.18366623 -2.06781759 +C 10.29712500 13.09124420 10.64853500 -0.95120977 0.82635280 -1.88556605 +H 9.16950780 8.30987560 9.55879760 -0.88926325 1.15513417 -1.18928971 +H 9.96827760 6.79919940 9.76356480 0.33128556 -0.82850213 -0.56011792 +H 9.53561340 6.93810660 12.21171760 1.65265582 -1.69126123 1.65754774 +H 8.79410460 8.37681000 11.99791520 -0.82122192 3.26943477 1.57570570 +H 8.05705620 6.99118040 11.36588180 -0.31585973 -0.18328069 -0.12645337 +H 10.28295660 12.95380220 8.51865940 1.02587733 0.17853911 -1.30833980 +H 8.81374600 13.39750960 9.14640620 -3.53863462 2.67771387 -0.50240246 +H 10.01955100 10.67586800 9.34278060 0.51189292 -0.12796708 0.24995150 +H 8.54783200 11.12725720 10.03361060 -2.97412854 -0.90557065 4.03596240 +H 11.11434780 12.46142300 10.82629080 1.47631191 -1.21488140 0.16540612 +H 10.64359620 14.10626860 10.66767760 0.35931489 0.88101719 0.05480663 +H 9.61848500 12.97952240 11.43864760 -1.22831602 -0.22581278 1.52699339 +H 7.86246220 11.50001720 7.85581400 -2.49818977 1.93726721 -0.68283260 +N 11.05253980 8.45177800 10.45571400 -4.34736877 -4.35497897 -4.85395687 +O 11.22967080 9.04337000 11.41172460 1.33524173 4.79749752 8.12638787 +O 11.77974820 8.36063020 9.52109520 3.23533261 -0.32803663 -3.76691584 +O 8.57016040 10.96417640 8.08787720 1.21336194 -2.82840663 -1.83533917 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=5.0 energy=-118.00099188 stress="-0.0008597558734268607 -0.00015936568208847505 -8.955794145114516e-05 -0.00015936568208847505 -0.00019783581652922346 -0.0005950618787109442 -8.955794145114516e-05 -0.0005950618787109442 -0.0023006511779952695" free_energy=-118.00099188 pbc="T T T" +C 9.94402700 7.13091720 10.38105320 2.47535342 -0.11173639 -2.43141764 +C 9.23239740 7.12253440 11.57361140 -0.51141051 1.27372044 4.75687965 +C 8.57654560 12.08922140 9.48925560 4.21157798 -4.18514488 -3.33977069 +C 9.93345520 12.67432580 9.00095180 -3.77067620 -0.41147985 -3.94397008 +C 8.83221360 10.72815740 10.15801740 -1.41679823 1.20315738 -0.22976166 +H 9.42904340 7.52571600 9.55190500 -0.96279258 0.64289435 -1.31946457 +H 10.30126360 6.16529340 10.06041860 0.24520200 -0.79816785 -0.17585160 +H 9.77546080 6.70206120 12.44428100 0.13309552 0.07540591 -0.34003513 +H 8.89564700 8.11581980 11.92609480 0.20115766 0.02064237 -0.26483947 +H 8.36137180 6.56505920 11.52161640 -2.05562106 -1.44081480 -0.42654155 +H 8.11791720 12.72150760 10.06689280 -2.67950533 3.75021364 3.52643283 +H 7.98889380 11.90109480 8.61230600 -0.72672038 0.01345467 -0.80366559 +H 10.52199660 12.86467140 9.77561120 2.74893585 1.25409489 3.54899680 +H 10.46401340 11.96667120 8.34804080 -0.03698273 -0.29319976 -0.06167745 +H 9.43384340 10.83546820 11.00827600 1.14787048 0.22248262 1.64224208 +H 7.90786680 10.27813940 10.48356760 -0.70112991 -0.30608733 0.22654476 +H 9.31167140 10.03399760 9.52907120 0.76412736 -0.93648237 -1.25945207 +H 9.24732200 13.78234380 7.53673920 -3.49265076 -1.30261619 -5.37453731 +N 11.21109080 7.95720220 10.39994220 -1.11451264 -0.27840937 2.87359417 +O 11.60939160 8.37498620 11.48546620 0.02612115 0.22487380 1.34570470 +O 11.77425420 8.16563740 9.37796940 1.55326003 0.39537532 -4.01137800 +O 9.71633080 13.91468880 8.26713320 3.96209889 0.98782341 6.06196784 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=5.0 energy=-116.04313051 stress="-0.0011380985131898389 -4.515036548459914e-05 -0.0010220104692217965 -4.515036548459914e-05 -0.0022726765031572233 -0.000933051462986371 -0.0010220104692217965 -0.000933051462986371 -0.0030489726454508005" free_energy=-116.04313051 pbc="T T T" +C 9.58056640 7.78443540 10.30110420 1.61965199 -1.36115122 4.26905643 +C 8.95421160 7.49263740 11.67628440 -1.93483471 3.07342593 -3.60026543 +C 10.01545320 12.37416540 8.80087480 4.02675076 -6.40249989 8.33657672 +C 8.89372820 11.58757540 9.58658120 1.92634136 5.89048812 1.82993906 +C 11.11324240 11.33848120 8.37690580 -3.35092583 2.30324454 0.41553578 +H 9.09473260 8.47182300 9.76834740 -2.24571366 3.10415266 -2.12832358 +H 9.68868100 6.93178620 9.73491260 0.40334012 -2.13011883 -1.40519754 +H 9.45565420 6.82184640 12.19828160 2.51414367 -3.30367818 2.45993751 +H 8.86398700 8.40438180 12.21986160 -0.02561777 0.93586671 0.70181873 +H 7.95237800 7.14776000 11.48860860 -0.76606708 -0.39507043 -0.00958358 +H 9.65391560 12.85594560 8.10212380 -3.62788538 4.76870432 -7.22681325 +H 10.51383480 13.05370100 9.52355120 -0.33288195 0.05983889 -0.16621644 +H 8.43685900 10.93565880 8.98154300 -2.37160746 -2.41938657 -2.38771516 +H 9.32504100 11.10054480 10.41821520 0.76694895 -0.97798334 1.12954861 +H 10.68917680 10.63153780 7.76597060 -1.18556814 -2.12244704 -1.71574600 +H 11.81505940 11.80808000 7.82786120 2.73475645 1.76790752 -2.05042400 +H 11.57800260 10.86741940 9.14501460 1.33607392 -1.39603839 2.80806148 +H 8.26868380 13.13360060 10.67096520 4.52176241 6.17567592 6.22161182 +N 10.99863280 8.36611120 10.47570660 -5.40072282 -6.84050652 -6.19243292 +O 11.18353860 9.10831500 11.28391620 1.96851905 8.84778606 9.90467088 +O 11.77281440 7.99436520 9.66401660 3.86440077 -1.93012336 -4.02228040 +O 7.92723500 12.57784260 10.13043520 -4.44086464 -7.64808690 -7.17175873 +22 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_1-propanol perturbation=5.0 energy=-117.18153863 stress="-0.0006113124965654224 0.00048496609544335204 0.00038143898872700365 0.00048496609544335204 -0.0016573102837277403 -0.0008330078611018515 0.00038143898872700365 -0.0008330078611018515 -0.0026875258658124596" free_energy=-117.18153863 pbc="T T T" +C 9.73840860 7.63816460 10.26498400 -0.59862650 3.39450875 3.48455121 +C 9.03138600 7.50512480 11.62563020 2.78780546 -1.56273240 -2.06314441 +C 8.71064320 12.06099200 8.73533040 -0.80324878 0.46431919 7.35126884 +C 9.99102920 12.00227700 9.63613600 -0.23821943 1.91006721 -4.29582221 +C 7.60680020 11.14739220 9.41086720 0.76615720 5.86897637 0.24666384 +H 9.18384980 8.26450700 9.62334480 -0.89417925 0.81419770 -1.12188369 +H 9.95641440 6.78533000 9.79952240 0.89529163 -3.78852151 -1.89345471 +H 9.60918760 6.87727000 12.27454660 0.48069549 -0.44376574 0.62823092 +H 8.85039760 8.39394680 12.08102500 -0.37588069 2.98697448 1.33080292 +H 8.13419120 7.04052600 11.45418120 -2.62100802 -1.38693151 -0.45369262 +H 8.40134900 13.09082820 8.77610720 -0.46218111 0.70934509 -0.24981874 +H 8.89065720 11.78568180 7.81964620 1.17632798 -1.65280011 -5.33969993 +H 9.81668580 12.29246900 10.60824400 -0.48236952 1.10663091 2.33983004 +H 10.32593540 11.03766520 9.64545160 1.11050634 -3.09025182 0.16072071 +H 7.37263920 11.51490260 10.41807400 0.29312468 -0.10317428 0.24310997 +H 6.72723540 11.31785160 8.88949180 -2.09874890 -0.02701904 -1.31482027 +H 7.84162160 10.19589580 9.42535040 1.28770488 -5.07037080 0.07000651 +H 11.36193040 12.49993980 8.31559000 1.76796254 -2.34740414 -4.59971629 +N 11.08067000 8.39979200 10.36584320 -5.71981820 -3.00874489 3.76257475 +O 11.43378380 8.72685740 11.44390400 1.44803082 1.48970568 4.98918185 +O 11.63325680 8.58292400 9.38779200 4.58985063 1.50935258 -8.66797226 +O 11.04966900 12.84421060 9.07436620 -2.30917726 2.22763827 5.39308357 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=5.0 energy=-133.86306986 stress="-0.0019826398904846635 0.0004682672124034529 -0.0009950317769610035 0.0004682672124034529 -0.001575882993935646 0.00018653473413609808 -0.0009950317769610035 0.00018653473413609808 -0.0012838588725460948" free_energy=-133.86306986 pbc="T T T" +C 8.00503040 10.93484180 11.14602920 -4.25880692 -4.16037691 -1.94016531 +C 7.38343000 9.54423560 11.57372660 5.46602249 3.61492579 2.16538874 +C 10.58055400 8.70855260 8.49039800 1.16887184 1.21429405 1.86464495 +C 11.72142380 9.39157380 7.77422000 1.73771914 -3.82393369 1.59895711 +C 9.34655040 8.74223780 7.75648620 -3.59219953 0.23728242 -1.29633881 +C 13.03943820 9.36844920 8.61927800 -0.88972108 -3.39286526 -5.70054979 +H 7.26928740 11.65019140 11.27909920 -1.46598026 2.01121443 0.45206724 +H 8.15119860 10.88769040 10.08531500 0.43953474 0.07609516 -0.96852246 +H 8.10257400 8.82780660 11.37681980 1.56814327 -1.82782234 -0.60448263 +H 7.27407940 9.55809720 12.61858900 -0.44183679 -0.02314195 1.74956348 +H 6.55303240 9.34039880 11.13277420 -5.48744876 -1.00872803 -3.06712062 +H 10.81675760 7.70024160 8.68196240 0.70211581 -1.82544995 0.27805095 +H 11.84123480 8.88835700 6.80725340 0.30856293 -0.09590218 -0.10953168 +H 11.46445680 10.33264280 7.59556320 -1.25326913 4.47918884 -0.90191922 +H 8.98105320 9.76279320 7.53780700 0.25104284 0.12878665 0.12897268 +H 9.38179760 8.26160120 6.76712940 0.41248578 -0.11873899 0.02630408 +H 8.46270300 8.25224260 8.25248520 0.76551511 0.15786775 0.05172486 +H 13.32771940 8.32717980 8.74284520 0.06803836 -0.45158044 0.47058871 +H 12.99509100 9.84598240 9.46517940 -0.37292566 2.80972583 4.92203333 +H 13.81208540 9.75585640 7.99820540 0.98341885 0.76841903 -0.49842458 +H 11.03565100 9.28990100 10.33390580 6.53254129 -0.43654200 4.55687344 +N 9.16131120 11.32427180 11.72392440 2.56581994 1.37520325 1.07837690 +O 9.59699160 12.42391600 11.46430920 0.34016579 3.29572698 -1.42479081 +O 9.76943440 10.61435060 12.47344820 1.32589444 -3.37635097 2.54959097 +O 10.34524620 9.31699180 9.81471000 -6.87370449 0.37270254 -5.38129153 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=5.0 energy=-134.01579866 stress="-0.0013007304019699252 -0.00011162403550159206 -0.00029832079297308897 -0.00011162403550159206 -0.001226134749750057 0.00046603683408335503 -0.00029832079297308897 0.00046603683408335503 -0.002427563421851674" free_energy=-134.01579866 pbc="T T T" +C 7.98875760 10.71350080 11.22071300 2.89911645 -3.67044003 -1.41417210 +C 7.78992440 9.23230680 11.69307820 1.38368431 2.86278792 -6.24667280 +C 10.95869040 8.81754380 8.39087880 -0.20684625 -1.65079799 -1.15258741 +C 10.61132800 10.22440860 7.97049620 -3.89151567 -5.42341142 -1.02871773 +C 9.98934320 7.66955160 7.90718920 -0.05005071 2.96465576 3.60350131 +C 11.52530840 11.17902520 8.21125800 6.26938763 3.84944457 1.88813858 +H 7.30164820 11.33446700 11.60602940 -2.66144424 2.54449128 1.51676282 +H 8.05077860 10.82629240 10.12248020 -0.27857762 -0.16404251 0.29085332 +H 8.52779520 8.63225080 11.20146980 0.92164247 -0.53469859 -0.11876429 +H 7.79526540 9.13418160 12.64812480 0.03116347 -0.62515952 6.38107459 +H 6.90349160 8.94853620 11.25030200 -2.52468260 -0.88201105 -0.73404159 +H 11.91887720 8.56198520 7.99055260 1.23709182 -0.13858696 -0.82593732 +H 10.33252420 10.11076080 6.95657920 -0.23762764 0.11232081 -1.82908576 +H 9.67227940 10.37695060 8.42809280 -1.58917799 0.66920442 0.98914565 +H 9.03092960 7.86395280 8.40356460 -0.39479844 0.03625263 -0.22938622 +H 9.90086240 7.63833760 6.90340300 -0.39674401 -0.13732878 -3.64459034 +H 10.31143860 6.75779020 8.29777040 0.86736817 -1.84843372 0.59269774 +H 12.50410460 11.05551420 7.67478480 -0.42747402 -0.21824456 0.11767337 +H 11.82441520 11.28036840 9.27372600 -0.14345065 -0.24275246 -0.04654351 +H 11.24102180 12.15671940 7.96390440 -0.79612698 1.78358401 -0.60277732 +H 11.50789520 8.02678300 10.13673560 -0.04689241 0.03119898 -0.34577217 +N 9.34187040 11.23006040 11.68637860 -3.86808974 -0.39830159 -2.11717237 +O 9.80816300 12.12402440 11.06808240 1.76768668 3.88502370 -3.18143675 +O 9.81123800 10.78057400 12.65243940 2.40921587 -3.03994227 5.57608967 +O 11.08696980 8.82148380 9.76252640 -0.27285789 0.23518737 2.56172061 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=5.0 energy=-133.29038124 stress="-0.0008170011489409946 0.0011745963806788812 -0.0002650247135599696 0.0011745963806788812 -0.0021220584334218744 0.00012509945370437403 -0.0002650247135599696 0.00012509945370437403 -0.0026606633654855543" free_energy=-133.29038124 pbc="T T T" +C 7.80458660 10.90303160 11.19339060 1.38567875 -3.37996783 1.58662862 +C 7.23915560 9.68530520 11.95725720 -0.24861666 1.11553184 -5.88119949 +C 10.60429660 9.23515760 8.40938480 -1.74126382 -1.33202315 -0.77798565 +C 11.85224260 9.36124480 9.22373000 -0.66354711 4.40143155 -3.28584305 +C 9.56978020 8.26499940 9.09307240 0.84907338 0.69436596 -4.84838463 +C 12.84891460 10.35991560 8.47831460 -3.05877543 0.67362208 9.09369108 +H 7.29411100 11.77193120 11.35115900 -1.41009551 2.61889545 0.57193571 +H 7.89353760 10.73006960 10.15644040 0.05860124 -0.28179851 -1.49436617 +H 7.82585060 8.83839640 11.79044240 1.22887832 -1.56234322 -0.26621497 +H 7.14563460 9.84867900 12.91029560 -0.59566323 1.03850852 5.63771008 +H 6.27385960 9.47230740 11.50507720 -0.54278793 -0.10556009 0.02067604 +H 10.07028460 10.18678580 8.25390580 0.31845775 0.41136286 0.22496853 +H 11.53342660 9.79901520 10.11736840 -0.24043016 0.76185742 1.94679564 +H 12.27566760 8.47075780 9.38009920 1.78941530 -3.78245919 0.67319314 +H 9.99258200 7.31260760 9.05233880 0.88354176 -2.00134643 0.23160474 +H 9.37123700 8.53470580 10.03011640 -0.92813704 1.18200677 4.09966248 +H 8.65165080 8.18864180 8.49097080 -0.15750733 0.25939491 0.09033166 +H 12.40142620 11.28851880 8.38585120 -1.29524159 2.06201763 -0.50487137 +H 13.13480660 10.01469840 7.67170280 2.93051170 -3.44985766 -8.10181162 +H 13.64420180 10.54098360 9.16888640 1.16649788 0.01321544 0.43148073 +H 10.19247520 8.54143840 6.56776000 -1.55135892 -0.27003001 -0.72843132 +N 9.27873460 11.16146360 11.63728240 -7.98080759 5.69551207 -7.53297728 +O 9.74351120 12.12230940 11.09722940 1.89312479 3.67577742 -2.12361493 +O 9.77614040 10.49931880 12.36771240 6.21007690 -8.82220680 9.45682092 +O 10.95957940 8.74182240 7.07411040 1.70037454 0.38409295 1.48020110 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=5.0 energy=-133.85873455 stress="-0.000979744660870288 -5.674288890484851e-05 -0.0003756388666434846 -5.674288890484851e-05 -0.00082469313485566 0.0005617690074335155 -0.0003756388666434846 0.0005617690074335155 -0.0020915200212613164" free_energy=-133.85873455 pbc="T T T" +C 7.69778760 10.94034240 11.65053900 2.20462834 -4.24657913 3.87111448 +C 7.41781380 9.43364620 11.81691880 6.61795141 1.94225550 0.85358541 +C 10.68064200 9.35509700 7.87087260 -1.04127048 0.67860316 8.96609567 +C 12.05775520 9.64294580 8.54594800 -0.89565475 -3.52857943 -1.04722248 +C 9.67060340 10.47522800 8.36681460 -0.75437453 -4.50455965 0.84289569 +C 13.11393980 8.62026820 8.03723460 -1.93932511 1.45542398 3.86328033 +H 7.10593180 11.47813280 12.27189160 -2.00769883 1.96868404 2.12236832 +H 7.57233080 11.25110480 10.74167820 -0.57427976 1.93517638 -5.62756028 +H 8.14980300 8.87993260 11.20306980 -0.28912681 -0.06135474 -0.12667812 +H 7.64144440 9.12801740 12.82656940 -0.08956785 -0.13293954 0.71190039 +H 6.50847300 9.21419720 11.57378700 -5.73747400 -1.35928685 -1.57867878 +H 10.75042940 9.34974500 6.91815040 0.48522583 -0.14313299 -6.98158182 +H 12.33835420 10.61595260 8.33512320 0.70023428 2.31293721 -0.55420570 +H 11.95439220 9.53263720 9.61170160 -0.24679575 0.02308971 0.78417532 +H 9.60554120 10.45363340 9.47345360 0.27660314 0.02885396 -0.35249533 +H 9.94168080 11.38832240 8.03126840 0.87021505 3.30247343 -1.16840345 +H 8.66666280 10.19329500 8.00367060 -0.02722394 0.30256765 -0.09330468 +H 13.22572340 8.69774800 7.06438200 0.57062233 0.38421145 -5.18849126 +H 12.84620500 7.63740100 8.27695560 -0.65154307 -1.71479745 0.47795613 +H 14.02922460 8.82054780 8.48672140 2.06779987 0.39546645 0.98576479 +H 9.44124400 7.81758080 7.93954320 -3.49825463 -0.91343073 -2.03254992 +N 9.12475380 11.36355400 12.05673400 -3.33547089 0.98592701 -1.67742887 +O 9.35537720 12.54120980 11.87090680 0.42578673 2.19351874 -0.27754569 +O 9.87978400 10.56137660 12.47622620 2.79692877 -3.21875866 1.70592102 +O 10.20989760 8.03213980 8.36999580 4.07206465 1.91423050 1.52108883 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=5.0 energy=-134.40353919 stress="-0.001296204134449944 8.860726598863625e-05 -0.00037364432998721736 8.860726598863625e-05 -0.0016798467441474227 0.00017253995995895137 -0.00037364432998721736 0.00017253995995895137 -0.001316379444450323" free_energy=-134.40353919 pbc="T T T" +C 8.00882460 10.80312520 11.22415000 1.08935100 -2.85228554 0.64983011 +C 7.56286300 9.43074840 11.75826800 0.99724563 1.18177895 -5.49309909 +C 11.41050460 8.78686220 8.37070400 -2.22853807 4.46218409 -4.47842420 +C 9.89432700 9.16458120 8.37416300 2.27660921 3.59692637 2.10701763 +C 11.72998800 7.64782800 9.07277320 1.01163143 -4.30064229 1.90305393 +C 9.47264620 10.50040260 7.68049200 4.20870492 -2.46058510 0.61144850 +H 7.42735700 11.56391560 11.59367720 -1.39047315 2.16105238 1.13114827 +H 7.99061060 10.88769320 10.16137280 0.12064730 -0.10768149 -1.08380909 +H 8.20010440 8.66940960 11.32349560 0.35341664 -0.42657892 0.02086307 +H 7.56478380 9.37880780 12.73527420 0.05020218 -0.24343043 5.29363600 +H 6.59455100 9.25121420 11.36552840 -1.40099500 -0.26452261 -0.32849113 +H 11.66303700 8.71752580 7.27525480 -0.05062943 -0.48385244 0.19514056 +H 9.38579680 8.40940780 7.98684440 -2.48164180 -3.71437707 -1.86054593 +H 9.63630100 9.23192180 9.44159900 -0.17071007 -0.04895339 0.15153924 +H 11.50851100 7.73927220 10.11143480 -0.35755819 0.18893040 1.32473045 +H 11.19895700 6.75276920 8.73152900 -0.21469937 -0.11555425 -0.21456026 +H 12.77923520 7.37322780 9.02918660 0.66708666 -0.02451362 -0.16539719 +H 9.80592780 10.46787020 6.67555780 0.20750345 -0.05060880 -1.54869415 +H 10.01064220 11.29483480 8.11471760 0.64292770 1.31253759 0.83760119 +H 8.49067060 10.65882200 7.72102420 -4.29493237 0.59584188 0.19800141 +H 12.96143600 9.78916060 8.93708360 2.89555586 -0.53920676 0.45693492 +N 9.44967660 11.11838440 11.63807080 -4.63990789 2.78681599 -2.81035899 +O 9.77562140 12.24255380 11.32284000 1.10230312 2.45177875 -0.52225255 +O 10.09178600 10.31997580 12.17694820 3.72494869 -4.66233267 3.16875595 +O 12.06484980 9.95478540 8.79852000 -2.11804844 1.55727901 0.45593137 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=5.0 energy=-133.77308523 stress="-0.0022230540963839285 0.0008416502540941334 0.0004516626136004094 0.0008416502540941334 -0.001871082670338264 -0.0005203836450838318 0.0004516626136004094 -0.0005203836450838318 -0.0013748600381524182" free_energy=-133.77308523 pbc="T T T" +C 7.86357580 10.94021920 11.12662640 1.65534002 -0.53684564 0.99348643 +C 7.42559560 9.62028140 11.69692380 2.63369553 0.84088475 -4.74451942 +C 11.33601340 8.88266140 8.95216280 3.62281514 -1.24961175 -3.61394933 +C 11.28204460 9.02336740 7.37845120 -7.49312881 4.32220314 4.69958637 +C 11.66228180 7.48912080 9.28971000 2.16229135 -1.10955552 1.52058428 +C 10.98867900 10.54440880 7.03633160 5.63605995 -3.31937619 -0.82434342 +H 7.19556680 11.69810720 11.25982700 -2.37102758 2.18023733 0.31366462 +H 8.14604740 10.91279580 10.10479160 0.36731178 -0.27506506 -1.31842529 +H 8.11984940 8.86042320 11.40221620 0.65763879 -0.72490877 -0.04633673 +H 7.31452820 9.64049680 12.65934900 -0.67605900 0.13943015 5.89217667 +H 6.54037700 9.38764940 11.23181740 -2.57189312 -0.68108952 -1.14904058 +H 12.17553340 9.47903400 9.24351440 1.10570287 0.98288936 0.46669732 +H 12.03776620 8.63665820 6.95437020 5.94735873 -2.63517194 -3.23999313 +H 10.37508260 8.47081680 7.10172860 -0.08214206 -0.31682594 -0.25848385 +H 10.93197540 6.81034740 9.00654640 -1.98365582 -1.39605872 -0.86981112 +H 12.59774920 7.08305900 8.86437800 0.06980503 0.41451473 -0.13566846 +H 11.76887940 7.31785140 10.37675840 0.02640756 0.27153191 0.11056446 +H 11.91380300 11.09525420 7.28736860 -0.26874245 0.25008663 0.24282222 +H 10.19283560 10.93677020 7.46034380 -3.98656785 1.72547701 2.29783254 +H 10.94649220 10.59555860 5.99740480 -0.43864552 0.37256673 -2.23124268 +H 10.32431320 9.47804400 10.41843280 0.14572001 0.41251277 1.85156494 +N 9.13146560 11.55660480 11.81682780 -3.13912379 -7.21662583 -2.43472613 +O 9.20497040 12.67522820 12.01728180 0.32769568 8.69366394 1.44181129 +O 9.95480240 10.71582940 12.06668020 3.15456067 -2.46331646 0.98695773 +O 10.21957780 9.28917120 9.50231680 -4.50141710 1.31845289 0.04879126 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=5.0 energy=-134.42910606 stress="-0.0016362932500481537 0.0003237497497254705 -0.00023144968862099627 0.0003237497497254705 -0.0009723644820270243 0.00045138803088943445 -0.00023144968862099627 0.00045138803088943445 -0.0015365926815051926" free_energy=-134.42910606 pbc="T T T" +C 7.77794000 10.94616680 11.22385360 -0.17798306 -3.26825030 0.51979187 +C 7.33068000 9.53254000 11.67649360 -1.86397206 3.52168014 -1.82072798 +C 11.40972400 8.94950760 8.87963140 -1.75646697 1.14004493 0.48712678 +C 10.24630100 9.20090560 7.87860520 5.17594898 0.00502919 -1.81967131 +C 11.06919920 9.57813680 10.22458300 0.84762253 0.18546969 -0.92727036 +C 10.52095240 8.49138300 6.55467700 -2.33747687 -0.41901581 0.96812729 +H 6.97581520 11.58608880 11.25953820 -1.99937060 2.02913939 0.45543732 +H 8.03794660 10.91482140 10.20593160 0.91756711 0.11033036 -1.55436993 +H 8.06789140 8.88290260 11.54564920 3.37384484 -3.09277048 -0.63062409 +H 7.07725580 9.55327180 12.66340640 -0.79540585 0.01426742 3.06176440 +H 6.45891300 9.20500320 11.11906340 -0.30924440 0.03054065 -0.39546863 +H 11.43550800 7.91087660 9.01062860 0.26066941 -2.26773588 0.31343980 +H 9.35363860 8.95664020 8.25489660 -3.58546528 -1.12338992 1.79079952 +H 10.28679240 10.23379160 7.67950740 -0.25882029 1.88193123 -0.21700105 +H 10.97251180 10.64140620 10.12770340 -0.08508030 1.00942748 -0.12753109 +H 10.17971540 9.20064520 10.64434680 -1.43837172 -0.72737990 0.46634011 +H 11.83549320 9.39363480 10.94345660 0.93930591 -0.21112828 0.80899277 +H 10.47004820 7.42217300 6.66896380 -0.09081491 -0.89868468 0.15232733 +H 11.43973580 8.69750000 6.15172700 2.70293983 0.80112162 -0.85234734 +H 9.79725200 8.75233520 5.79401120 -0.57694925 0.18727027 -0.36043325 +H 13.25362520 9.34625380 8.98675680 6.42779927 -0.61411033 6.48357873 +N 8.88337120 11.51215320 12.00482840 -1.27183209 2.85737991 -4.37807108 +O 9.32795460 12.57221560 11.50104240 0.33502770 -0.03495273 0.39515825 +O 9.23768920 10.98454840 12.98839220 1.75763511 -2.15416750 4.34149545 +O 12.64722260 9.39946200 8.38882000 -6.19110707 1.03795352 -7.16086350 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=5.0 energy=-134.09294281 stress="-0.0017274279215346794 -0.0008594757108067271 -8.106354088174696e-05 -0.0008594757108067271 -0.0011549353585474564 7.491228397782398e-05 -8.106354088174696e-05 7.491228397782398e-05 -0.0024251957053647703" free_energy=-134.09294281 pbc="T T T" +C 8.20923720 10.81633020 11.16725260 -0.56160949 -0.43827394 -0.72612343 +C 7.73528220 9.59807220 11.81360100 -1.02964743 -2.01208915 -0.47449974 +C 10.42415560 9.27514080 7.98993500 0.18175835 2.00339128 1.09578158 +C 11.82073660 9.35496140 8.64333540 -1.42871579 -4.17426784 -1.80939245 +C 9.88141160 10.64420000 7.44247140 5.48279220 -1.93214092 2.75939828 +C 12.46216780 7.97269380 9.00651620 -4.14327386 2.13994447 -1.93217834 +H 7.66493220 11.69375240 11.43293720 -0.70340273 0.95858297 0.22005701 +H 8.22608360 10.71654160 10.09776460 -0.19398241 0.05573269 -0.88473411 +H 8.31117080 8.69622660 11.54913680 0.11824322 0.25268353 -0.20950662 +H 7.74349720 9.63536740 12.86522140 0.11322653 0.29506543 1.68817987 +H 6.69167220 9.37627380 11.53899040 -0.01607198 0.16103014 -0.17613567 +H 10.49365700 8.63748080 7.17892560 0.12019917 -1.88539117 -2.04764029 +H 12.44603240 9.82465960 7.99465040 1.99910776 1.68917483 -2.22426587 +H 11.75092860 9.91173260 9.45636200 -0.35998970 2.79277241 4.08102552 +H 9.97006020 11.31021820 8.23772880 -0.35987110 1.54043484 1.74464491 +H 10.58104580 11.00904380 6.75442460 1.08871567 0.56919851 -1.67307828 +H 8.98765480 10.58962280 7.07261820 -5.45783314 -0.41293040 -2.23356210 +H 12.48429340 7.39159500 8.14415080 0.43930891 -1.24194154 -1.95136150 +H 11.77813200 7.48575600 9.61755820 -1.22722224 -1.11635634 1.72546264 +H 13.35759060 8.04973300 9.42280320 4.10705688 0.44447745 1.94129544 +H 8.78753900 8.46226940 8.52206140 -4.45120918 -1.75913699 -2.50045593 +N 9.57054240 11.11264960 11.48880100 0.84188827 0.21401395 0.46345566 +O 10.16467680 11.95161640 10.88341660 0.83628491 3.85301273 -3.85131345 +O 10.16300860 10.57626760 12.37547220 0.64443038 -3.39164585 3.91866623 +O 9.51757840 8.74328340 8.94846820 3.95981679 1.39465890 3.05628063 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_2-butanol perturbation=5.0 energy=-133.37318827 stress="-0.00038459686154471693 2.586840892691673e-05 0.000247470968464153 2.586840892691673e-05 -0.0027282521560059955 0.00045793081766082403 0.000247470968464153 0.00045793081766082403 -0.0020258802605541055" free_energy=-133.37318827 pbc="T T T" +C 7.87494320 10.77749960 11.31917940 1.25773719 -1.88055586 3.05847504 +C 7.56745420 9.34326900 11.76895260 -2.21560727 3.98819214 -0.73423704 +C 10.78882700 9.27920660 7.91851180 -1.04121727 2.03591062 0.13959745 +C 11.21663500 9.80352720 9.32663300 2.90270680 -4.92781008 -2.29415511 +C 9.25071080 9.46526740 7.76287180 2.68836028 -2.90601305 -1.13012659 +C 12.78107900 9.61096840 9.47312920 -3.04850487 6.22442046 1.78371021 +H 7.19361840 11.46621680 11.68468540 -1.70475070 1.54601151 0.83093801 +H 7.93976980 10.87796320 10.32449260 0.22568798 0.35734560 -4.04400101 +H 8.24732740 8.70199940 11.44806840 3.25412065 -3.07361183 -1.61741679 +H 7.50124920 9.29591720 12.79283000 -0.08185287 -0.12011370 2.73856504 +H 6.59849700 9.08907340 11.37951740 -0.76050132 -0.27038224 -0.45343574 +H 11.26496760 9.97046660 7.18683700 0.10476330 -0.19058590 -0.09216306 +H 10.87822820 10.74109080 9.49440980 -0.88946078 3.32024685 0.40685747 +H 10.77352880 9.12388120 10.00928380 -0.81125785 -0.73712699 1.18856826 +H 8.76938320 8.84727960 8.45315660 -1.00637867 -1.24083960 1.42689060 +H 8.95177620 10.41242240 7.89290120 -1.01033835 3.92534451 0.53150341 +H 8.95006940 9.14511840 6.78388880 -0.34215934 -0.24410927 -0.92586495 +H 13.23133480 10.33444060 8.80842980 0.55045518 0.13704342 -0.67841519 +H 13.12733600 8.70124260 9.34393720 1.49013659 -4.70329236 -0.70579601 +H 13.02746080 10.02574380 10.47597800 0.18373670 -0.51451178 -0.14072451 +H 10.96856600 7.70520020 6.89268100 -2.55670426 -2.69011272 -9.00756580 +N 9.23912560 11.36624820 11.82824420 -5.48117111 -12.52694336 4.61220771 +O 9.59331320 12.31947560 11.40293780 4.60085255 12.24307324 -5.30499755 +O 9.78340880 10.63805640 12.67056800 0.92259578 -0.28417367 0.89916366 +O 11.18854440 7.94759260 7.67534720 2.76875166 2.53259406 9.51242247 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=5.0 energy=-68.9379982 stress="-0.00018358062786681754 -0.0002402394686097769 -9.345525833802008e-05 -0.0002402394686097769 -0.0016794837067691157 0.00011283924484538328 -9.345525833802008e-05 0.00011283924484538328 -0.0003551816401589076" free_energy=-68.9379982 pbc="T T T" +C 9.08371180 9.72437480 8.68690440 1.86143488 -0.75134959 -0.83899143 +C 8.02936160 9.20303380 9.59035340 4.49307842 1.92330663 1.99210295 +H 8.81891520 10.57785240 8.17174000 -1.05612999 2.16725437 -1.28747435 +H 9.42402980 8.99354080 7.92672360 0.05801458 0.05109289 0.41294150 +H 8.46204760 8.40317180 10.09713060 0.40727272 -2.05241667 0.98000151 +H 7.88724180 9.93325340 10.34424800 -0.74750779 1.01660996 1.01475605 +H 7.20582640 8.98007440 9.11013660 -4.39135396 -1.24073264 -2.55971617 +H 10.51367020 9.56671680 12.40546600 0.38643285 -0.67839379 -0.00242572 +H 10.29240500 10.95538060 12.03414540 2.39928666 4.35324028 -2.78275919 +N 10.40523920 10.23088640 9.39606820 -2.02644447 -12.20393625 -1.76899208 +O 10.54974400 11.31562720 9.65790780 1.54988358 9.63462792 2.16073155 +O 11.14579280 9.22621500 9.70826220 -0.16616651 1.43305270 -0.12844736 +O 9.89980220 10.29779940 12.48574760 -2.76780099 -3.65235580 2.80827274 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=5.0 energy=-69.45950788 stress="-0.0006051127119280457 0.00043400179541553833 -3.351163617229085e-05 0.00043400179541553833 -0.0018200649117847871 -3.857258881304979e-06 -3.351163617229085e-05 -3.857258881304979e-06 -0.00045449363106821845" free_energy=-69.45950788 pbc="T T T" +C 9.17586940 9.73228400 8.78253780 0.63847425 0.03449018 1.04439229 +C 8.13668800 9.26623340 9.73875020 2.34278534 -2.14459591 -0.39246690 +H 8.88877760 10.55258440 8.21953580 -0.91263252 1.87991229 -1.24122964 +H 9.54921400 9.00003200 8.14035160 0.47366009 -1.66269007 -1.16477263 +H 8.51550320 8.40151100 10.29931500 -0.00922675 0.04852595 0.19615585 +H 7.85747480 10.00377080 10.37624680 -0.93693446 2.38543997 2.17576240 +H 7.32510760 8.93391680 9.19655360 -2.15359720 -0.76175808 -1.33312140 +H 10.20649820 10.87462340 12.20463800 1.47334733 5.24477838 -3.37294829 +H 10.68975180 9.58276440 12.57290080 1.74515410 -1.67081018 -0.14460850 +N 10.38197720 10.20963180 9.52085020 -2.11930560 -0.70543840 -0.89744821 +O 10.40096120 11.34013340 9.89577900 -0.44518466 4.51543173 0.98907460 +O 11.22758540 9.42562260 9.80266080 3.10398552 -3.61118673 0.62702917 +O 9.97570580 10.16933000 12.68118240 -3.20052545 -3.55209913 3.51418127 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=5.0 energy=-69.18641131 stress="-0.0005136592803289519 -0.00013531911974333063 -7.377015646438773e-05 -0.00013531911974333063 -0.0008801698899437593 -0.0002874500064606111 -7.377015646438773e-05 -0.0002874500064606111 -0.000981587060741612" free_energy=-69.18641131 pbc="T T T" +C 9.23296380 9.62438560 8.63349240 -3.26472143 -1.35686140 -1.27111350 +C 8.13029340 9.23931420 9.65626560 4.64137538 2.25653138 0.67342028 +H 8.85174260 10.41262900 7.98149900 -0.05910596 0.30951201 -0.17466061 +H 9.48148940 8.77342400 8.01366980 0.19202849 -0.36965200 -0.30202841 +H 8.51995480 8.52059240 10.30604940 0.67234667 -1.52052767 1.21499698 +H 7.91851520 10.08318640 10.25244340 -0.48900815 1.26675924 0.81244956 +H 7.32322500 8.90364060 9.21458720 -4.24090914 -1.73768718 -2.57147445 +H 9.65889620 10.51186420 13.36274460 -0.90468031 2.13583986 3.37889949 +H 10.15673400 10.54072440 12.03307100 2.76443416 4.60927259 -5.52683827 +N 10.40572120 10.09238420 9.20497440 3.75417726 -0.10943641 0.98490167 +O 10.37936500 11.04244920 9.96000360 -1.19628250 2.36685841 1.56377731 +O 11.49913460 9.54760760 8.97669280 0.02401003 -1.08074669 -0.93502915 +O 9.84895580 10.00058880 12.63980160 -1.89366452 -6.76986214 2.15269909 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=5.0 energy=-69.30366498 stress="-0.0003233539256997252 -6.777617934892788e-05 0.0005301479555830003 -6.777617934892788e-05 -0.0011421696061737967 4.4948334075703425e-05 0.0005301479555830003 4.4948334075703425e-05 -0.0007963806695437209" free_energy=-69.30366498 pbc="T T T" +C 9.14481840 9.71571600 8.76890000 3.78177188 2.25445058 -3.51493341 +C 8.24375880 9.30389980 9.71680080 -3.73105743 -2.54337109 2.18191785 +H 8.86868180 10.59623200 8.19497360 -0.48553368 0.43516508 -0.17223458 +H 9.46106660 8.98417940 8.04276480 0.23972222 -0.65591717 -0.23830128 +H 8.57286920 8.46910700 10.30924140 0.42288156 -0.80533589 0.32713793 +H 7.99236560 10.03197260 10.42004360 -0.48705635 1.67137986 1.33324241 +H 7.27563900 8.98162940 9.27248560 0.31945079 0.10585858 -0.06896437 +H 10.26418940 10.79961860 12.03525180 2.81072483 3.45284327 -3.94583214 +H 10.48528620 9.84290880 13.10080320 1.61109790 -1.24219754 1.30351975 +N 10.47691480 10.21480260 9.42423700 -0.72211574 -7.36380098 -2.85330965 +O 10.49832680 11.26270340 9.90340520 0.28924585 6.66597362 2.91710953 +O 11.37821120 9.35050680 9.44930940 0.36375676 0.21846243 0.03686564 +O 9.83099180 10.29906840 12.62446560 -4.41288857 -2.19351075 2.69378232 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=5.0 energy=-69.57094227 stress="-0.0006884501968635892 0.0005232530353497467 -4.2648849766563765e-05 0.0005232530353497467 -0.0011935864905113463 -0.00035561438895264155 -4.2648849766563765e-05 -0.00035561438895264155 -0.0004958381489821825" free_energy=-69.57094227 pbc="T T T" +C 9.20741780 9.74491080 8.66570600 0.12323180 -2.69735611 1.51744517 +C 8.20139500 9.27199600 9.73774540 2.07702803 1.06698970 -1.37987962 +H 8.87939460 10.56662520 8.14302860 -0.92927281 2.11240974 -1.35699684 +H 9.51054400 8.92411840 8.01160580 -0.14257797 -0.06665618 -0.21531519 +H 8.57263680 8.46668180 10.27941080 0.96619016 -1.63660876 1.15454709 +H 7.96553040 10.04793800 10.39161080 -0.42439061 1.55862267 1.27413753 +H 7.36080960 8.95820060 9.25351800 -2.68378639 -0.89087830 -1.47119742 +H 10.46199800 10.55530320 12.05207740 1.17715189 1.37136563 -1.70485425 +H 9.75679440 10.51960320 13.32186680 -1.48151253 2.66458061 3.65215131 +N 10.43693880 10.13819060 9.36191360 -1.70728410 1.50062085 -0.29434590 +O 10.43721920 11.19566680 9.95788400 -0.96121254 2.91173905 1.35968954 +O 11.39060940 9.44562120 9.35387520 3.69711847 -3.86681515 -0.58006220 +O 10.02513440 9.98821660 12.64885000 0.28931659 -4.02801376 -1.95531922 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=5.0 energy=-67.62964643 stress="-0.000988345110921244 0.0015602010774266818 -0.0008387515973919272 0.0015602010774266818 -0.002552051731948478 0.0009482684057899842 -0.0008387515973919272 0.0009482684057899842 -0.0004071225303951209" free_energy=-67.62964643 pbc="T T T" +C 9.13368300 9.77914740 8.60283300 2.81719282 -7.98579500 5.74123713 +C 8.13645360 9.20260820 9.68835780 -0.78318687 4.35668085 -3.58857708 +H 8.83500540 10.51077820 8.08982060 -2.36666894 6.11019419 -3.89127583 +H 9.47519600 8.92102620 8.01563540 -0.09651274 -0.00316373 -0.50758442 +H 8.49337660 8.45903880 10.24103560 1.77179823 -3.31383556 2.26890790 +H 7.83841840 10.03241040 10.30513600 -0.15939732 0.45817380 0.69111983 +H 7.25556280 8.91968460 9.14406380 -0.73567177 -0.53537310 -0.35294627 +H 9.96691620 10.74646160 12.60507240 0.49925369 5.87569982 0.71192261 +H 10.59701400 9.60410060 12.06371120 1.84187955 -1.07919020 -1.09866652 +N 10.43867060 10.12727080 9.39997720 -13.86629097 16.38527202 -8.57225279 +O 10.53929740 11.39915920 9.51744780 0.31118088 -0.27199093 0.23718044 +O 11.09190480 9.38919800 9.79409800 13.06711664 -15.20642543 7.92898373 +O 9.83403480 9.87282420 12.52810000 -2.30069320 -4.79024672 0.43195126 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=5.0 energy=-69.18355717 stress="-0.00010140304002119166 0.00019049592662736728 9.188892665684316e-05 0.00019049592662736728 -0.0013940986162216753 -0.0001446051746057285 9.188892665684316e-05 -0.0001446051746057285 -0.0003906706051468056" free_energy=-69.18355717 pbc="T T T" +C 9.11449140 9.80589280 8.60856460 1.69359805 -5.33144036 4.85928742 +C 8.19654840 9.36873040 9.81483600 0.82684205 -4.78026729 -4.89487064 +H 8.76618700 10.54304160 8.10326620 -2.32947034 5.06401292 -3.36803421 +H 9.39459860 8.97062120 7.99263500 -0.18335698 -0.72019686 -0.48641885 +H 8.63911060 8.47063420 10.29585100 -0.04100861 0.52754249 -0.02249010 +H 8.03625780 10.09055660 10.45812760 -0.86802278 3.84000123 3.35058946 +H 7.26099000 8.99626880 9.32662820 0.23064519 0.40663624 0.46962121 +H 10.74400460 9.62518880 11.87622020 3.65883786 -1.03847685 -4.00626924 +H 10.58299680 10.11074580 13.21242640 0.61497758 0.70779587 1.61739225 +N 10.39747820 10.22393120 9.21043100 0.36274831 -2.54293830 0.61510667 +O 10.67971860 11.37007640 9.18606820 0.54479477 5.04883360 -0.55815276 +O 11.14096040 9.40513640 9.77788420 -0.25061057 -1.51944580 0.03617722 +O 10.10206220 9.76984720 12.48070500 -4.25997454 0.33794310 2.38806156 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=5.0 energy=-69.02806958 stress="-0.0007958412346344981 1.5497573536931243e-05 -0.0005858791582736345 1.5497573536931243e-05 -0.001844057803392958 0.0006865613102322958 -0.0005858791582736345 0.0006865613102322958 -0.0008952717143530547" free_energy=-69.02806958 pbc="T T T" +C 9.17209220 9.81331020 8.64500220 -3.80480412 -2.83055419 0.17133335 +C 8.12172960 9.26453380 9.66448140 3.79060282 1.96355514 -0.78714705 +H 8.76121820 10.59966700 8.12409820 -0.80953527 2.20394221 -1.21353817 +H 9.35614120 9.04415980 7.92399380 0.42886045 -0.85565325 -0.64192131 +H 8.50812180 8.43842180 10.12334580 1.12701927 -2.48784126 1.37703010 +H 7.95461760 9.98111500 10.39357620 -0.44500547 1.67751762 1.67786822 +H 7.26480120 9.02709120 9.22191420 -3.75526442 -0.94367426 -2.26043045 +H 9.95581060 9.55220580 13.32057520 0.17426011 -3.46936165 3.54548086 +H 10.52543120 9.90339940 11.99071220 1.01089011 -0.51356576 -1.12541010 +N 10.36869940 10.18699900 9.21042980 0.36185496 -0.93837945 0.92025530 +O 10.81939440 11.24415960 8.97463900 1.68095538 6.18894555 -2.04254786 +O 10.95238940 9.44212260 9.94527160 1.41775975 -3.97573449 2.84090299 +O 9.93379540 10.17301100 12.67611260 -1.17759357 3.98080379 -2.46187589 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=5.0 energy=-69.65468737 stress="-0.0003410285313782554 -1.187815360237717e-05 -9.876861760782973e-05 -1.187815360237717e-05 -0.0011444844633199133 2.7564707552621906e-05 -9.876861760782973e-05 2.7564707552621906e-05 -0.00030023338485604244" free_energy=-69.65468737 pbc="T T T" +C 9.14721400 9.74072500 8.74145900 2.29323878 0.56741712 -2.11970051 +C 8.24359320 9.29965480 9.73437060 -2.05036421 -1.50736021 2.79394717 +H 8.80909480 10.58147640 8.16269900 -0.29353546 0.61687011 -0.34518083 +H 9.46298100 8.95086960 8.05456660 0.01509394 -0.23112024 -0.16005700 +H 8.58971020 8.42960900 10.32131520 0.18769387 0.09502773 -0.20126269 +H 7.99368780 10.05165640 10.47859840 0.02865420 0.48403457 0.22285495 +H 7.29133360 8.99092900 9.31585020 -0.40343339 -0.12479592 -0.43276676 +H 10.31013880 10.53560060 13.06231340 2.26925413 5.89721191 3.31302807 +H 10.70464200 9.58731340 11.98784440 0.21033053 -0.02233557 -0.11767210 +N 10.45611580 10.20630120 9.37670620 -3.45721068 1.77148420 -1.92392301 +O 10.66917700 11.39728320 9.39945040 0.34897503 2.47723680 -0.12035946 +O 11.13798340 9.38187820 9.85959380 3.30163969 -4.13752664 2.29400231 +O 10.03897000 9.81409700 12.65363720 -2.45033643 -5.88614387 -3.20291016 +13 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_h2o perturbation=5.0 energy=-68.39003515 stress="-0.001954842412090701 0.0013046130825178997 -0.0001455554943022172 0.0013046130825178997 -0.0019587128780053165 -0.0004089010484205413 -0.0001455554943022172 -0.0004089010484205413 -0.0002106988553056285" free_energy=-68.39003515 pbc="T T T" +C 9.17187280 9.67136820 8.61686400 -0.49202825 -0.76722148 1.50600687 +C 8.11231520 9.23458020 9.68145960 6.14050923 2.14836714 0.84695492 +H 8.81360580 10.47138440 8.02449020 -0.30884484 1.10595398 -0.71029991 +H 9.46471860 8.85458240 8.02536100 0.31212593 -1.36280694 -1.14012768 +H 8.58278080 8.53968000 10.33721200 0.24911286 -1.11217381 0.60553343 +H 7.94490660 10.07899920 10.27846380 -0.74115844 1.51074089 1.00876573 +H 7.30667900 8.89799400 9.26019960 -4.82930838 -2.07264068 -2.53319277 +H 11.07316960 9.92038600 12.15951320 5.22099632 -0.61648142 -2.06184488 +H 9.98633000 10.81725280 12.27659060 -1.21274914 2.93831990 -0.70616413 +N 10.49826220 10.12402140 9.27034340 -13.50016827 6.70533492 -1.68502515 +O 10.40307300 11.22345660 9.74484420 -0.06300366 4.26093289 1.88310968 +O 11.36101040 9.45852660 9.29587160 13.21148771 -10.39948387 0.24657012 +O 10.25550860 9.96911980 12.50703540 -3.98697106 -2.33884153 2.73971376 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=5.0 energy=-110.1897838 stress="-0.0013811124574362533 0.0004208452559139977 -0.000511060116200642 0.0004208452559139977 -0.0017153131897703947 0.00038959658498095097 -0.000511060116200642 0.00038959658498095097 -0.0014045530379018748" free_energy=-110.1897838 pbc="T T T" +C 8.67135540 10.00426060 7.80080880 -1.56997724 -2.04972215 2.49819635 +C 7.60946920 8.95544080 8.20434960 2.56813507 3.53335464 1.47279525 +C 11.12029360 9.60396880 11.53445460 -0.88659919 0.19108846 2.15372568 +C 10.29814740 8.37185340 11.88385960 -2.30643279 5.67851704 0.60155255 +H 8.51484960 10.94421060 8.28481440 0.08708849 0.74686272 0.63807413 +H 8.62218240 10.17353960 6.80158780 0.20071549 0.52673606 -3.39288046 +H 7.76904260 8.07456820 7.77394540 0.75307198 -3.92876489 -1.92962063 +H 7.62769940 8.86414080 9.25475360 0.05504989 -0.37082330 1.59004333 +H 6.69172700 9.31316400 7.96437320 -3.11214415 1.18981735 -0.98432146 +H 11.47898300 9.53555200 10.57994240 1.15798189 -0.21456632 -2.87060811 +H 11.93869820 9.77202300 12.22557920 0.16576536 0.22765535 0.26205368 +H 9.86488520 8.52356960 12.85288320 -0.17859661 -0.18297314 1.03129028 +H 9.48196120 8.35039760 11.22146260 -1.27445231 -0.40359662 -1.23849606 +H 10.82134300 7.55692280 11.83189960 3.19573091 -4.87202459 -0.29974177 +N 10.05996960 9.54433740 8.12103720 -3.92101632 6.10427322 -2.61757136 +N 10.27649080 10.90279700 11.51089700 6.64454127 -0.77638986 6.06049309 +O 10.87324340 10.39225620 7.90609640 3.46412630 2.97989027 -0.76091780 +O 10.24620560 8.50430780 8.54706460 1.45682163 -8.73121489 3.46811147 +O 9.39529680 10.98049120 10.78184220 -6.02832305 0.65930335 -4.97263608 +O 10.65537060 11.77103720 12.35269260 -0.47148664 -0.30742269 -0.70954206 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=5.0 energy=-110.96212807 stress="-0.0004190304747205559 0.00038934672488762355 -0.0003349329424942262 0.00038934672488762355 -0.001215250263125048 0.0002481159160851488 -0.0003349329424942262 0.0002481159160851488 -0.0012876992606282325" free_energy=-110.96212807 pbc="T T T" +C 8.70641800 9.79578820 7.67254320 -0.01315879 -3.04588106 4.16131938 +C 7.84804260 8.67498760 8.34513360 -0.54994583 5.10550459 0.66467248 +C 10.69493380 11.40891240 12.44832860 1.33322233 -1.09575252 -2.72482612 +C 12.03513040 10.79649020 12.58583060 -0.00249663 -1.30194501 0.13232945 +H 8.47334460 10.73764720 8.02165880 -0.77767833 2.28080554 0.79840288 +H 8.67366580 9.77511680 6.67563700 -0.11823884 -0.12418597 -4.27566117 +H 8.11683000 7.76464220 8.04873760 1.14811462 -3.96447771 -1.26061849 +H 7.90381000 8.79116740 9.42589020 0.17058301 -0.14363406 0.29124533 +H 6.82453320 8.90597920 8.06849020 -0.56489386 -0.16496607 -0.19334414 +H 10.73088280 12.29501480 11.86307700 -0.06377646 1.12088105 -0.52152415 +H 10.24032560 11.56927580 13.33831440 -1.60666513 0.54737202 3.07669782 +H 12.01319220 9.84370440 13.10545520 -0.26175366 -0.39004227 0.27244794 +H 12.55064240 10.60617600 11.66832040 0.15634333 -0.04122751 -1.14117138 +H 12.67547240 11.41042460 13.13919900 1.08722511 1.34653562 1.13699976 +N 10.15351020 9.64864420 8.03746640 -0.62641437 0.44385077 -0.73873564 +N 9.78171580 10.49744560 11.67175700 2.39031287 -2.23073227 4.15625401 +O 10.87509620 10.58174020 7.74377140 0.99937365 2.05666659 -0.61560053 +O 10.56281920 8.63699200 8.54673340 0.35924205 -2.43778985 1.23225394 +O 9.15371780 10.95415480 10.80656820 -3.43173710 3.02052521 -5.11561652 +O 9.69861840 9.31927080 12.02715560 0.37234203 -0.98150709 0.66447513 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=5.0 energy=-109.70105648 stress="-0.0015609354596319424 -0.000764322231458191 -0.00019713945759755778 -0.000764322231458191 -0.0011482723228612474 -0.0005462051927602313 -0.00019713945759755778 -0.0005462051927602313 -0.0013254831473820993" free_energy=-109.70105648 pbc="T T T" +C 8.52049100 9.84548320 7.51821260 0.47964067 0.65494496 8.60617354 +C 7.61683000 8.83448200 8.30680640 5.70620996 -1.08223249 -1.42836171 +C 10.79150220 9.76004540 11.17906900 -0.44876736 -0.31610589 1.20191470 +C 11.74901760 8.89402500 11.96299440 -3.46074516 6.81998012 4.08701806 +H 8.33965940 10.86116220 7.88779840 -0.21205165 0.19825562 -0.24134634 +H 8.43307400 9.79948720 6.57797900 -0.73915467 -0.42653669 -7.57313274 +H 7.92805180 7.81565440 7.97778000 -0.45648208 0.34163066 0.07631028 +H 7.84282100 8.87260620 9.33724400 0.11150141 0.28852197 1.50358169 +H 6.65967840 9.01534860 8.11448100 -4.31110394 0.79929615 -0.85031913 +H 9.99857220 9.21445940 10.76622020 -1.35077010 -1.10222331 -0.65152527 +H 11.25961520 10.26715420 10.40733260 1.26028344 1.20934691 -1.75760969 +H 12.49412720 9.53914260 12.37887460 0.98210287 0.43122960 0.28378900 +H 11.22174920 8.50547280 12.78830380 -0.72797656 -0.97159981 1.24580021 +H 12.11544700 8.22278740 11.42934060 3.36360955 -6.11728201 -4.90611191 +N 10.06393140 9.72659780 7.78408720 -5.51729311 -8.33466936 0.47700207 +N 10.10440600 10.86610720 11.97927260 1.32560335 -3.73652954 -1.99431099 +O 10.72951860 10.64705140 7.69413340 4.75129888 6.65643789 -0.53091632 +O 10.42747060 8.53160500 8.02766900 0.15364367 0.93061296 -0.00866738 +O 8.92038500 10.84953180 12.06705720 -4.61197360 -0.29568212 0.00716144 +O 10.81690940 11.65481100 12.47348440 3.70242443 4.05260441 2.45355048 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=5.0 energy=-109.95161582 stress="-0.0007655993316064745 0.00013340263315868254 0.0007527920856801458 0.00013340263315868254 -0.0020088851305250554 0.0014281186108292513 0.0007527920856801458 0.0014281186108292513 -0.0021704223959176628" free_energy=-109.95161582 pbc="T T T" +C 8.58319280 9.78870740 7.62042400 0.82859733 -4.83408986 0.12588629 +C 7.72484100 8.60125040 8.11522100 0.96116657 3.40410794 0.46207490 +C 9.68184820 11.22084120 12.29073700 -0.40394762 -5.57858838 0.54395225 +C 8.62796440 10.33748400 11.57194880 1.89160610 2.36739813 -0.69392961 +H 8.31278220 10.69215920 7.96318780 -1.10053476 3.44452183 1.49040742 +H 8.61522760 9.81046200 6.57044420 0.06538390 0.16045550 -1.72557793 +H 8.04144520 7.68910200 7.78755080 1.10670316 -2.60099431 -1.06278726 +H 7.69693520 8.62070700 9.17331740 0.01377922 -0.18802687 1.42087747 +H 6.75493040 8.78661460 7.78662360 -2.12957175 0.21917237 -0.76697264 +H 9.54839800 11.10822460 13.34084900 -0.03756089 0.14208746 1.12820839 +H 9.71276440 12.15817820 11.98640220 0.01354478 4.56921848 -1.56764440 +H 8.79126220 10.40409900 10.50265820 0.01457197 -0.05079473 -0.51095028 +H 8.65376580 9.34649560 11.86268160 0.24218943 -2.27727875 0.82404011 +H 7.68842380 10.74132700 11.77964000 -1.93579986 0.70469926 0.36709726 +N 10.05956780 9.60566500 8.02114400 -3.36225700 2.73492428 -2.44477514 +N 11.07368460 10.61003440 11.98505560 -7.97566948 -2.14556784 8.73387454 +O 10.79174220 10.42260800 7.53027280 2.16020509 2.18451955 -1.37259852 +O 10.35445560 8.75644520 8.76293860 1.45962458 -4.54678974 3.83115470 +O 11.41852440 9.73415320 12.73101800 1.03906841 -2.97086190 2.47095402 +O 11.62828680 11.01931860 11.12056580 7.14890082 5.26188759 -11.25329156 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=5.0 energy=-109.99640949 stress="-0.0011919228724274241 2.3710800361717522e-05 -0.0005508918483402202 2.3710800361717522e-05 -0.0020824927081597323 0.0003804636593034475 -0.0005508918483402202 0.0003804636593034475 -0.0016985612102123617" free_energy=-109.99640949 pbc="T T T" +C 8.66593600 9.91393480 7.82193980 0.65077049 -7.64175648 0.45065627 +C 7.80979640 8.74449000 8.45451800 1.73902115 1.22676517 -6.28135751 +C 11.21760560 10.92066000 11.56456940 3.76254633 3.70341793 -0.27491138 +C 10.68085080 12.33465180 11.56863660 -0.86296780 -0.48085210 1.65159636 +H 8.40820720 10.78445720 8.11129380 -1.86704968 6.35407811 2.14050209 +H 8.70853900 9.84862360 6.78414280 -0.35307249 -0.12710389 -2.25209153 +H 8.15655040 7.80632320 8.06653520 0.53326304 -0.73106383 0.00161090 +H 7.78609760 8.78028680 9.42176880 -0.08610276 0.23362018 5.88627975 +H 6.87338340 8.87046600 8.00996980 -2.13289388 0.24196373 -0.44277439 +H 12.07087820 10.87605260 12.25937080 -0.18789900 -0.28830030 0.06200497 +H 11.61644520 10.73752140 10.58792900 0.16806117 -0.48627973 -1.04446335 +H 9.91199020 12.45552600 10.86721640 -1.42739051 0.02789926 -1.28490743 +H 10.25838200 12.61266380 12.54943740 0.04773707 -0.17390737 0.04474474 +H 11.38866220 13.07624880 11.34277800 1.58860457 0.86071656 -0.38150309 +N 10.06856200 9.72621520 8.18199980 0.09910935 1.83102340 0.20194304 +N 10.28964000 9.97306180 11.89362700 -1.67346025 0.71212826 -2.08930996 +O 10.76972160 10.70926560 8.25464020 0.97032706 4.06552338 -0.16459913 +O 10.56957880 8.67689360 8.39572660 0.48728871 -5.43777091 0.54082442 +O 10.45734720 9.29049740 12.81940140 1.74083647 -4.17989483 6.17486966 +O 9.29629960 9.88112600 11.21690120 -3.19672906 0.28979345 -2.93911441 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=5.0 energy=-110.43736548 stress="-0.0011077231791797222 0.00045739860417766 -3.682394265030584e-05 0.00045739860417766 -0.0010725198755814976 -0.0007459606852852662 -3.682394265030584e-05 -0.0007459606852852662 -0.0006875011005028892" free_energy=-110.43736548 pbc="T T T" +C 8.69996500 10.01058360 7.88809460 1.14972203 -6.42285284 -1.10647268 +C 7.89857420 8.75509000 8.43146740 10.01002156 0.09287647 1.30176791 +C 11.14624580 10.63864460 12.48272240 -0.69659480 -0.96005748 -2.57237199 +C 11.43048060 11.88275000 11.78877920 -0.70665328 2.27647589 -1.15970363 +H 8.48923760 10.85066280 8.33577620 -1.11295121 4.68290493 2.52879179 +H 8.56654780 10.02334180 6.84866260 -0.37565131 0.45050860 -1.85485497 +H 8.23051980 7.85387880 7.94086240 0.10911524 -0.39147819 -0.56895230 +H 8.20583960 8.63358640 9.47896920 -0.32791187 -0.00337017 0.18933402 +H 6.98724780 8.89411960 8.34659140 -8.96664531 1.36589029 -0.82829643 +H 11.02237760 10.77557180 13.47357160 -0.46876425 0.44209346 3.70835246 +H 11.88129360 9.90126860 12.28682820 0.77376747 -1.04537629 -0.20889854 +H 11.52508000 11.79522220 10.71033260 -0.02355302 -0.40328180 -0.45981361 +H 10.65942040 12.66912340 11.94490140 0.09411505 -0.37880390 0.14309452 +H 12.34780120 12.33173880 12.10269600 1.00220116 0.25847112 0.57354150 +N 10.23676260 9.79291180 7.99285000 -3.90717509 -1.11691243 -0.62347005 +N 9.81280640 10.06662500 11.99030980 3.72632816 -1.96446590 -0.58149586 +O 10.84452280 10.66382940 8.51225820 2.57883154 3.50644139 2.04976774 +O 10.69054040 8.77322580 7.53859220 0.84464983 -2.16081037 -1.03525453 +O 8.83090580 10.68680160 12.20608560 -3.55942452 2.19632812 0.75894087 +O 9.88295780 8.98938540 11.37779240 -0.14342740 -0.42458088 -0.25400623 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=5.0 energy=-110.0333893 stress="-0.0008419802301986007 7.577215796556955e-05 -0.0005799002856102592 7.577215796556955e-05 -0.002812415554878131 -0.0012046135893783727 -0.0005799002856102592 -0.0012046135893783727 -0.001678688519781951" free_energy=-110.0333893 pbc="T T T" +C 8.67524560 9.82924900 7.74614340 0.08024908 -0.54690814 4.03014507 +C 7.83488660 8.70793180 8.37006680 -0.02164822 4.58216069 -0.60368002 +C 9.83666360 11.36814460 11.67387640 1.87460896 2.95717295 -1.59614236 +C 11.11193000 12.22620420 11.35733080 -2.43934719 -0.09933489 4.81474993 +H 8.41458120 10.80160680 8.10289580 -0.46753880 0.89784089 0.31854804 +H 8.64146500 9.81245980 6.74625520 -0.05034411 -0.10920268 -4.12691524 +H 8.12292500 7.82598200 8.05207520 1.51714231 -4.64361858 -1.79496484 +H 7.89523160 8.73659400 9.39429360 0.25941785 0.11608725 2.80726147 +H 6.82750380 8.88075020 8.10972960 -1.55554118 0.19127270 -0.50615732 +H 9.20182800 11.41436040 10.84140560 -1.12580218 -0.19503113 -1.44895450 +H 9.30679260 11.75900760 12.47879180 -0.90117394 0.86074307 1.90274077 +H 11.72444640 12.22004080 12.27136400 0.24557272 -0.09214459 -0.20859548 +H 11.60070300 11.86793440 10.57348760 2.25784227 -1.63742062 -3.59496102 +H 10.81556500 13.23048620 11.21727240 -0.51064375 1.35777342 -0.42748186 +N 10.17218340 9.71149800 8.10696040 -7.06816759 -4.69787981 -2.91082965 +N 10.12730780 10.02914400 11.95689920 1.72955215 0.54740655 1.72852561 +O 10.72649640 10.63044100 8.46262200 5.14038834 8.86897011 3.44460354 +O 10.61254720 8.62543660 7.93445260 2.15078054 -4.69088146 -0.64529145 +O 9.57049660 9.17781860 11.36379060 -3.20520478 -3.87300983 -3.45262469 +O 10.93477780 9.77501820 12.82533060 2.08985753 0.20600409 2.27002398 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=5.0 energy=-110.13062175 stress="-0.001192303005299227 -0.0006266852461613452 -0.0004443191348308058 -0.0006266852461613452 -0.002170264154936794 0.00011956353470215361 -0.0004443191348308058 0.00011956353470215361 -0.0004215869906170085" free_energy=-110.13062175 pbc="T T T" +C 8.64701080 9.79975280 7.64855320 1.53305453 -6.47808246 -0.38557568 +C 7.89730480 8.61258760 8.35511420 -0.00978607 6.46807629 1.60663307 +C 10.13651440 11.26433500 11.07084820 2.99083791 1.94171868 4.46073080 +C 9.38023740 12.15759540 12.10756900 -1.33588563 -3.35559027 -2.89433467 +H 8.38558920 10.73304060 7.84541780 -1.38883878 4.23658698 1.18946726 +H 8.61174800 9.60635220 6.59749980 -0.15058720 0.17800847 -1.17366123 +H 8.14062220 7.69877680 8.08779640 1.41571193 -4.42397946 -1.60516444 +H 8.05132040 8.77540600 9.41765860 0.14735143 -0.38109768 0.57463590 +H 6.87468720 8.84173760 8.21102060 -1.59382178 -0.10708381 -0.37616077 +H 11.08936380 11.75090280 10.81054220 -0.20962016 -0.08321429 -0.29254701 +H 9.59449060 10.98652200 10.27395360 -2.17071920 -1.03400161 -2.91472119 +H 8.48360700 11.62116300 12.41382680 -0.28925422 -0.15732522 0.29356092 +H 9.92509920 12.42570060 12.90945120 2.25506549 0.80126696 2.88039475 +H 9.06090680 12.99642840 11.60059840 -0.78024934 2.25169504 -1.19407869 +N 10.17069160 9.69498420 7.90133980 -4.00954958 -0.09145989 -0.02165685 +N 10.55886000 9.99132060 11.82411520 4.71688700 6.34795642 -1.60502600 +O 10.78726400 10.66569860 7.63701300 2.70025831 4.37900651 -1.33549566 +O 10.61216980 8.69547980 8.36208020 1.35510883 -3.79719053 1.52923985 +O 11.68696080 9.94648560 12.29759880 1.60867895 0.36597262 0.63589792 +O 9.77267080 9.17185500 11.88538020 -6.78464244 -7.06126273 0.62786171 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=5.0 energy=-109.3759782 stress="-0.001697509940347271 0.0011862701123743673 -0.0007960953764030858 0.0011862701123743673 -0.003079816660622689 -0.00035737942531835005 -0.0007960953764030858 -0.00035737942531835005 -0.0007225318076492556" free_energy=-109.3759782 pbc="T T T" +C 8.59912540 9.91226200 7.82819620 2.80424450 -10.01261684 -2.81443797 +C 7.80146200 8.64596840 8.31613700 -3.11286227 9.32465590 1.20450106 +C 10.40640660 11.51324520 12.23445560 0.85585379 -0.48321667 -4.27497210 +C 11.52270860 12.02119280 11.29324940 -1.54991523 -2.62931442 -0.01507835 +H 8.34084280 10.75587560 8.12637580 -2.50584773 7.62563975 2.96373626 +H 8.65151180 9.85517520 6.74273640 -0.09839479 0.34433656 -0.46478569 +H 8.11434500 7.81408340 8.03141100 3.06999341 -7.28010046 -2.82350653 +H 7.75692180 8.71374640 9.36182720 -0.01817701 -0.19919188 1.86963832 +H 6.76819340 8.83697580 7.97117000 0.05055132 -0.30999596 -0.06089665 +H 9.52191900 11.99689800 12.01489380 -2.12225877 1.38367192 -0.21963529 +H 10.65197860 11.55097220 13.20430440 1.05398603 0.15042580 3.85648539 +H 12.39471220 11.44114640 11.46509900 1.19248866 -0.58802935 0.20831450 +H 11.25569360 11.90353580 10.24512200 -0.24292225 0.00229654 -0.28028281 +H 11.70276200 13.00364080 11.49696720 0.61110119 3.00857095 0.59317883 +N 10.10925680 9.72991800 8.17819780 -4.18761502 3.32812029 -0.91832090 +N 10.09994760 10.07612820 11.91141940 0.38042245 5.15878389 1.03259042 +O 10.74580560 10.74880940 8.16949020 1.89435839 3.25118194 -0.10297796 +O 10.52235200 8.67242420 8.41498220 2.11426481 -6.07955256 1.18573155 +O 9.09057420 9.79691600 11.40037940 -6.80673017 -0.61863120 -3.50567191 +O 10.88215760 9.28654260 12.21202860 6.61745869 -5.37703421 2.56638985 +20 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_nitroethane perturbation=5.0 energy=-109.91326247 stress="-0.002537047156492873 0.00030538089474535914 -0.000664510888611264 0.00030538089474535914 -0.0017403276166941806 -0.0006614105687492005 -0.000664510888611264 -0.0006614105687492005 -0.0006833833023061424" free_energy=-109.91326247 pbc="T T T" +C 8.52751940 9.85105380 7.67409200 -1.09863119 -0.17267699 5.04982219 +C 7.77849740 8.67748280 8.37714360 0.72404186 2.64336295 -0.58382711 +C 9.97246460 11.37327040 11.72985500 8.19479691 1.10581853 0.46404586 +C 10.73328380 12.22432060 12.80863280 -0.30270192 -4.70762839 -0.48703215 +H 8.25246100 10.81046220 8.13325200 -0.29742837 0.01007511 -0.35785351 +H 8.44259360 9.84577620 6.67424020 -0.44504066 -0.04899645 -3.88102054 +H 8.12706900 7.77866660 8.02539620 0.90169373 -2.42771400 -0.93155907 +H 7.86478420 8.72128900 9.43051180 0.40460573 0.17320566 1.36946933 +H 6.76827460 8.79443620 8.14752960 -2.08268857 0.05149780 -0.53723768 +H 10.30941260 11.69621380 10.75906060 -0.08304550 0.34151067 -0.85748017 +H 9.02631760 11.38914620 11.80040940 -7.21205152 0.06542288 0.56321119 +H 10.51128000 11.78183420 13.77335820 -0.24079593 0.12829794 0.61587051 +H 11.78833080 12.10730380 12.69192780 0.98152059 0.05929385 -0.34901599 +H 10.44908640 13.18374980 12.75231780 -1.11030465 3.78241044 -0.13841340 +N 9.93495940 9.73665920 7.98668640 0.25951549 1.59594013 -0.02688247 +N 10.40860100 9.94027120 11.71716820 -2.18693734 3.83129976 0.12695324 +O 10.56545060 10.64594980 8.46678100 0.26133522 4.31307423 2.01891416 +O 10.54283940 8.77120000 7.70151200 1.40678554 -6.12704490 -2.05982049 +O 11.42609640 9.59383320 12.14528660 7.27484440 -0.87109598 3.18670368 +O 9.65479500 9.17507060 11.24846080 -5.34951382 -3.74605324 -3.18484756 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=5.0 energy=-122.9872696 stress="-0.00183066532860495 -0.00012401248864859232 -0.0004594901151612161 -0.00012401248864859232 -0.0016112608101290305 0.000382194929104785 -0.0004594901151612161 0.000382194929104785 -0.001272744991736182" free_energy=-122.9872696 pbc="T T T" +C 8.43427780 9.48763960 7.58697880 0.65423512 3.46165294 -4.92059325 +C 8.07239500 8.87136220 8.75756600 -0.45016370 -1.19406687 4.28886295 +C 10.72488160 10.67104740 11.49939040 1.23911693 -2.89249856 1.24050229 +C 10.32752700 10.16149780 12.91643380 -1.68682798 2.46431820 -2.23186067 +C 11.61365000 9.67993840 10.69822240 -2.62606604 0.24139874 5.01956930 +H 7.88642860 10.42709280 7.33666360 -0.02548199 -0.43175077 0.31123985 +H 8.39441540 8.87198380 6.69368280 -0.15829079 -0.51113204 -0.29286123 +H 8.64076980 8.01065560 8.99119840 0.98392655 -1.29092259 0.15259403 +H 8.14177480 9.49906460 9.63569960 0.13272453 0.62439436 0.45719785 +H 7.08219420 8.54525560 8.75178600 -2.10806705 -0.61636084 -0.23335889 +H 9.87605100 10.90257340 10.96282460 -2.25786798 0.57042843 -1.40936859 +H 11.25736240 11.54043540 11.63394720 1.40809275 2.51761449 0.26485138 +H 11.16790640 9.91726180 13.43242020 2.79557247 -0.47788926 1.92116580 +H 9.82524920 9.27307800 12.79454200 -1.49961546 -2.54231730 -0.33659104 +H 12.46441060 9.43375120 11.24076500 1.99052477 -0.37640290 1.24251882 +H 11.10730800 8.78588620 10.57220980 -1.30482035 -2.15223782 -0.47832326 +H 11.87127200 10.03412840 9.83668800 1.56788179 2.30766796 -5.45881712 +H 8.67814180 11.25269440 13.25522200 -5.10190330 1.25184846 -2.90693086 +H 9.96876320 11.88362220 13.85382080 0.55052617 1.51224348 0.45165622 +N 9.85648240 9.94578480 7.59431820 -0.95642625 2.22420270 1.14132729 +N 9.46122800 11.05227760 13.69218380 4.90475964 -2.43199090 2.67220380 +O 10.12728580 11.10861080 7.91237560 -0.69053655 1.19119732 0.19597907 +O 10.70439600 9.14487000 7.37675440 2.63870672 -3.44939725 -1.09096375 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=5.0 energy=-122.76299242 stress="-0.0006954199153422076 0.0003066442323660201 -0.0003857487382954078 0.0003066442323660201 -0.0026778612197310126 -0.0005000234366171073 -0.0003857487382954078 -0.0005000234366171073 -0.0006191302488889745" free_energy=-122.76299242 pbc="T T T" +C 8.43293920 9.42412820 7.58240520 1.56499200 0.96389618 0.14576216 +C 8.07625380 8.83444020 8.88404760 -1.29557034 -4.25343081 -5.42790858 +C 9.88236580 10.05679940 12.47781000 0.59464018 9.12027890 3.46424559 +C 11.22853880 10.76393300 12.05664140 -0.79530341 -5.19202307 -1.84415305 +C 9.68564740 10.20496040 14.04427600 2.64483266 0.83754590 -3.36425022 +H 7.94070100 10.30772100 7.32369980 -1.12616311 1.75103940 -0.13499719 +H 8.35683140 8.81117100 6.74414200 -0.38215451 -1.75157272 -1.45500707 +H 8.59333220 7.91181860 8.97759620 0.71926602 -1.06265138 0.45519090 +H 8.23734620 9.41899020 9.60843240 1.29846139 4.65431051 5.90715609 +H 7.04060920 8.58193700 8.81873700 -1.15514322 -0.20061887 0.18076229 +H 9.07747260 10.66543760 12.02309420 -0.08422469 -0.34622310 -0.20940106 +H 9.83401820 9.15456580 12.20117380 -0.25173008 -7.26058121 -2.30024835 +H 12.02785200 10.22736480 12.56287240 0.47243246 -0.17175533 0.31415025 +H 11.28004040 11.71775220 12.35612020 -0.06548620 3.90933631 1.16756473 +H 10.47959140 9.72017180 14.52402820 1.45330930 -1.06578456 0.98133822 +H 9.73483420 11.21293560 14.36386920 -0.05249234 1.48185549 0.17932299 +H 8.82546080 9.80538220 14.34324280 -3.86302176 -1.78896681 1.34354482 +H 10.90507980 11.20028460 10.12301420 -2.73294353 2.53428633 -2.41030830 +H 11.50880120 9.78619260 10.25915240 0.08642299 -2.93872384 -0.94414955 +N 9.89505860 9.82502900 7.52487440 -0.32834656 0.61626378 0.46313814 +N 11.51631700 10.67887420 10.61185800 2.60404800 0.87723883 3.56110066 +O 10.19597680 11.00561520 7.35001900 -0.30761709 0.89601496 -0.29460657 +O 10.71518620 8.94894660 7.72108360 1.00179185 -1.60973488 0.22175310 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=5.0 energy=-122.64292457 stress="-0.000150722446492461 -0.00019702682956538123 7.767815881488614e-05 -0.00019702682956538123 -0.0018626450113283291 -0.0003995113033670352 7.767815881488614e-05 -0.0003995113033670352 -0.0022360532936819147" free_energy=-122.64292457 pbc="T T T" +C 8.67519960 9.52224740 7.77259460 0.98737606 1.99656286 -3.88662460 +C 8.00886600 8.88387560 8.86486420 -0.62129191 -3.20152970 -2.16207426 +C 10.97452640 9.85522860 12.44701700 -1.64806353 -0.15076375 -2.12861187 +C 10.00660180 10.83784040 11.66517920 -0.97752627 0.70574798 11.49137699 +C 12.35121120 9.85682280 11.84608400 0.14591473 0.29307002 6.01900050 +H 8.25260160 10.48619420 7.40039320 -0.20273762 -0.47853209 0.42165646 +H 8.81859920 8.91172800 6.84174580 -0.35388702 -0.03398092 0.59648250 +H 8.55204380 8.01219320 9.16016020 0.43908976 -0.90492204 0.42043708 +H 7.90181940 9.50071060 9.62688440 -0.61919919 3.00660960 3.93610926 +H 7.02772560 8.56795120 8.52356400 -0.46430445 -0.18200593 -0.02370266 +H 10.93675100 10.05640580 13.48820640 0.19070505 0.55347168 1.29936287 +H 10.51205000 8.86226820 12.35407340 0.01449670 -0.32847266 -0.09876901 +H 10.05047520 10.68640720 10.76342960 0.29440892 -1.71366564 -9.83293428 +H 10.35274700 11.82673020 11.89318600 0.32721724 0.99230572 -0.13720964 +H 12.36829440 9.65803200 10.89414200 0.06520448 -1.24980558 -5.58168911 +H 12.78964680 10.80657260 12.03722980 0.65330146 1.28479998 -0.05202971 +H 12.98610100 9.15677040 12.41226060 0.09716710 -0.19369564 -0.25339972 +H 8.48802960 11.18123260 13.04597880 -0.04299189 1.32844111 2.55016080 +H 8.28642640 9.92591280 12.21640840 -1.88203704 -5.50526978 0.16912113 +N 10.09530000 9.90940340 8.05116500 -1.54872258 0.25300729 0.22544808 +N 8.57991620 10.79916040 12.16626700 2.77639870 3.96479761 -3.48888560 +O 10.47228380 11.04269600 7.92837240 0.05321162 3.57352322 -0.91209702 +O 10.82053900 9.05589660 8.45142940 2.31626967 -4.00969334 1.42887181 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=5.0 energy=-122.90921472 stress="-0.0013233586437813038 0.0008578316973029695 0.0003893617294755622 0.0008578316973029695 -0.0016566078081171312 -8.442592922898805e-05 0.0003893617294755622 -8.442592922898805e-05 -0.0013531041533470366" free_energy=-122.90921472 pbc="T T T" +C 8.65802100 9.58890080 7.73656800 2.10375813 -0.60485806 -0.31087863 +C 7.84623760 8.87957100 8.75270000 1.93145522 -4.27926771 -4.94700582 +C 11.05605420 9.78450200 11.92894760 -2.70254214 -0.41924887 3.96602135 +C 10.07928060 11.00542700 12.20253700 0.07804811 -2.92587830 -3.06815031 +C 10.37027960 8.40186040 11.87402500 -2.52627443 4.09491407 0.87936484 +H 8.29322660 10.51339840 7.44508360 -1.00335531 2.08469997 -0.45417753 +H 8.91302980 9.04010660 6.82436160 -0.27718563 -0.47869020 0.01175173 +H 8.34990840 7.91698200 8.96633340 -0.18161808 0.17818096 0.30379635 +H 7.70308380 9.40243940 9.54396300 -1.05844837 3.51263013 5.46003105 +H 6.93629380 8.62036560 8.26749360 -1.29722943 -0.26707674 -0.29424774 +H 11.55178400 9.95652400 11.08642440 2.29890496 0.80718288 -3.95277047 +H 11.77715200 9.78293420 12.74711500 0.41518250 -0.03348186 0.31799703 +H 9.54206500 10.76645680 13.04785260 -1.28397738 -0.32574386 2.54314041 +H 9.31534660 10.92666520 11.39764560 0.10323877 0.29165477 -0.01111362 +H 9.83280600 8.18158440 12.79074660 -0.23357033 -0.04807478 0.48992127 +H 9.64372320 8.38830660 11.07862520 -0.59877369 -0.02283133 -0.60081098 +H 11.01240900 7.67290080 11.70231520 3.29692073 -3.57587741 -0.81496479 +H 11.08329800 12.48891340 11.40265520 1.11184759 0.66157516 -2.21820905 +H 11.30175000 12.31951400 12.95662660 1.19436256 0.39268419 1.28496644 +N 10.08430000 9.91715280 8.30165080 -8.86817646 8.03483392 -0.36606699 +N 10.63033460 12.27923040 12.23524520 -1.16045238 1.07090468 1.17396731 +O 10.21536180 11.07752520 8.73006880 0.18423375 0.92907631 0.21332226 +O 10.83332560 9.09376240 8.34525820 8.47365131 -9.07730793 0.39411589 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=5.0 energy=-123.32665724 stress="-0.0011483907180478564 0.00024342403636202155 0.00023132723645345556 0.00024342403636202155 -0.0018436158733393 -0.0004989290316824476 0.00023132723645345556 -0.0004989290316824476 -0.001011165497591063" free_energy=-123.32665724 pbc="T T T" +C 8.69789620 9.55692400 7.75930180 0.50232248 -2.26105593 1.15758394 +C 7.96187000 8.79827980 8.89119800 0.71416428 -1.88273955 -3.97763781 +C 10.11062000 9.71828880 12.28396460 2.50792377 0.92053108 0.17414988 +C 10.89393720 11.03128660 11.81363520 -6.64439537 -1.08955765 1.20138634 +C 8.75262300 9.87060400 12.81971580 2.37058862 4.60597341 -0.07571360 +H 8.19721720 10.41666040 7.45185280 -0.95184408 1.65465153 -0.60063388 +H 8.92648700 8.89662580 6.92252080 -0.11644509 -0.17559194 -0.23251679 +H 8.51526540 7.90784900 9.16137860 0.31897389 -0.35209811 0.15370265 +H 7.82165480 9.37752560 9.69162860 -0.61345297 2.48251619 3.37336970 +H 7.00276420 8.47498740 8.48951160 -0.36645162 -0.06601181 -0.02188406 +H 10.16554040 9.08152920 11.45550760 -0.23810827 -1.39248584 -1.73955614 +H 10.79149780 9.23763280 12.99498640 0.09272269 -0.14353057 0.48989043 +H 10.87346400 11.64248520 12.64479040 -0.00252491 1.78040222 2.35522452 +H 10.21371980 11.53413900 11.11519440 -0.13933396 0.18449115 -0.37512899 +H 8.76753860 10.56507460 13.66703400 -0.09895433 0.11814650 0.29862135 +H 8.13718820 10.31490000 12.10318400 -1.43256016 0.86706988 -1.45948716 +H 8.36074980 9.03053860 13.11141600 -2.35692900 -5.02431858 1.75549872 +H 12.15929300 10.52365740 10.43468280 -0.10814148 -0.68966324 -2.21502573 +H 12.76737260 10.41310560 11.85541080 0.38004467 -0.06065305 0.76843225 +N 10.02833560 9.99008060 8.26943060 -0.51207968 -3.32248806 -0.44194682 +N 12.09747600 10.94166660 11.31619300 5.65332623 -0.08911285 -1.23000308 +O 10.22501400 11.14009500 8.40376600 0.44539957 5.66090096 0.46366885 +O 10.86619460 9.13875740 8.55470280 0.59575474 -1.72537572 0.17800543 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=5.0 energy=-123.43015996 stress="-0.000986248288413422 2.6222932886776025e-05 -4.410500632865058e-05 2.6222932886776025e-05 -0.0013621040724650674 0.00040693048540082653 -4.410500632865058e-05 0.00040693048540082653 -0.0013535070989346945" free_energy=-123.43015996 pbc="T T T" +C 8.70386640 9.50925360 7.64424540 -0.16938137 1.56224391 4.16983559 +C 7.95975740 8.79515380 8.77006600 -0.10084440 0.12588064 -2.44771044 +C 10.83154120 10.01228320 12.64304440 3.05491922 -2.04235158 1.22605857 +C 10.19300160 10.74708960 11.63136920 -2.96123637 3.30429823 -2.08775009 +C 11.42660720 8.66740140 12.14433140 1.91120127 2.58451158 2.15983246 +H 8.24668580 10.46474460 7.45639800 -0.11424722 0.57515979 -0.38460106 +H 8.82013800 8.95569380 6.80686340 0.44621530 -1.98577427 -2.88288821 +H 8.48277000 7.94679200 9.06954200 1.08769447 -1.81444222 0.60234117 +H 7.78404640 9.38613480 9.60225520 -0.25033553 1.59081062 1.76067896 +H 7.00214760 8.47682380 8.39718920 -0.76003960 -0.28283450 -0.29508148 +H 11.62103040 10.59700080 13.13128420 0.28403664 0.16018483 0.01653616 +H 10.15982600 9.79446320 13.40267580 -1.65046200 -0.54089414 1.89460033 +H 9.41285860 10.19301300 11.12545340 -0.53853416 -0.70179916 -0.13177699 +H 10.82336500 11.02741700 10.81970940 1.04058509 0.32946576 -0.84334148 +H 10.72663600 8.08850300 11.71838800 -2.84617236 -2.27865605 -1.67931282 +H 12.18618740 8.86108720 11.42540800 0.88947222 0.19376397 -0.95402522 +H 11.89873340 8.11298600 12.95180120 0.08844302 -0.15861685 0.39573248 +H 10.19266460 12.70483900 12.29372060 0.49524513 0.69517744 0.32823706 +H 8.91460700 11.90069740 12.74445680 -3.05723444 -0.79208552 3.95564403 +N 10.14877680 9.84764940 8.15328480 -5.23115071 3.00813547 -3.38089080 +N 9.48350420 12.05052720 12.02064580 3.28064030 -0.74209884 -4.28531651 +O 10.46538200 10.99955460 7.95765320 1.04720205 2.52992033 -0.09663014 +O 10.79316300 8.99765960 8.59194800 4.05398345 -5.31999943 2.95982842 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=5.0 energy=-121.30326491 stress="-0.0010824742088260037 0.0014296271586189408 0.000985409966356688 0.0014296271586189408 -0.0024686138148895904 -0.0014762449216235624 0.000985409966356688 -0.0014762449216235624 -0.002082401207635947" free_energy=-121.30326491 pbc="T T T" +C 8.70470760 9.43619640 7.29285340 1.70065489 -3.43149614 3.89409626 +C 7.74987820 8.77293500 8.34864080 4.04273107 -5.81325206 -7.05859321 +C 10.49276060 10.79564460 12.88210900 0.55301246 3.63866200 2.76423176 +C 10.73177540 9.90472460 11.75393760 -1.51056762 -2.65811185 3.88566664 +C 11.74667080 11.67990260 13.39071220 0.75022883 -5.58484358 -7.01652005 +H 8.23545340 10.09656660 6.71154760 -1.99284825 2.81728567 -2.53489054 +H 9.29839560 8.68871700 6.73139740 -0.29824665 0.39177759 0.19295163 +H 8.30071080 8.08422260 8.94662620 0.64688504 -0.49853900 0.81320269 +H 7.27669740 9.39960060 8.84385020 -4.52255140 5.98057852 4.74414761 +H 7.05786800 8.13279780 7.73894040 0.09691618 0.44526607 0.47676674 +H 9.70003180 11.54482880 12.68346340 -0.05756803 -0.16418199 -0.37133427 +H 10.13968820 10.32362360 13.79861520 -0.21742376 -0.80509977 0.08944373 +H 11.45226060 9.18090880 12.06386060 1.21961240 -0.73501983 0.10153300 +H 11.05915240 10.38059960 10.96194360 1.88162379 2.56299666 -4.29178925 +H 12.55074260 10.96481680 13.60624560 0.18082509 0.02928361 0.35155040 +H 12.10670040 12.21312480 12.49236160 0.02731609 0.30045650 0.24907299 +H 11.59276180 12.27553220 14.11891280 -1.41832955 4.23289898 5.30650886 +H 8.82249280 9.75022140 11.08164480 -0.10959447 0.40550803 -0.32775822 +H 9.13838940 8.63552660 12.13132820 0.04570650 -0.68050547 1.16388775 +N 9.73637260 10.27510080 8.14533440 4.87433568 -14.93841723 -13.98758429 +N 9.57885100 9.15208180 11.40189400 -1.34661121 -0.53546722 -1.92972596 +O 9.37009080 11.03549820 8.79171720 -7.50206799 15.60191028 13.65941969 +O 10.89017660 9.97603660 7.88558760 2.95596093 -0.56168977 -0.17428396 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=5.0 energy=-122.55557101 stress="-0.001355160880400234 -0.000277489082182468 0.0006630114097343344 -0.000277489082182468 -0.001997950318611964 -9.844006456744323e-05 0.0006630114097343344 -9.844006456744323e-05 -0.0019136325672191462" free_energy=-122.55557101 pbc="T T T" +C 8.68256240 9.53940380 7.65874640 0.60088488 -1.09976042 0.98092842 +C 7.93025380 8.81159300 8.74366720 4.68177407 -0.57002922 -0.18214487 +C 9.80769100 10.38986220 11.68144780 4.92454812 5.72956825 0.00421423 +C 11.03685780 10.28945560 12.64412460 0.21135230 -0.73314252 -2.14730279 +C 9.32693000 11.88245220 11.58111640 -2.58324103 -4.45815639 -0.13697473 +H 8.24655560 10.41664200 7.37883920 -1.49590517 2.69913399 -0.73462437 +H 8.81591040 8.96119700 6.79437960 0.15354352 -1.23184821 -1.48817619 +H 8.55128940 7.94833100 9.06001160 -0.42552295 0.00321838 -0.13846631 +H 7.87615840 9.43495660 9.56002240 -0.46945960 1.59058410 2.23818521 +H 7.02212040 8.53067140 8.43210880 -3.62619274 -1.20972890 -1.27082329 +H 10.18762260 10.15007660 10.74452060 0.68630126 -0.79215427 -2.12173738 +H 9.12175580 9.75437340 11.93233140 -4.46086112 -3.72705935 1.67968485 +H 10.70488280 10.50632740 13.60788900 -0.53970020 0.23716690 2.16419088 +H 11.78321260 11.05460280 12.41122700 0.04222301 0.25019217 -0.25753145 +H 8.92925440 12.14363320 12.50037640 -0.79588904 0.89571083 2.28282006 +H 10.01588460 12.54629920 11.29377040 3.04880603 2.46202306 -1.25434731 +H 8.47503580 11.91358900 10.90566520 -0.25990832 0.19648190 -0.49995540 +H 12.03926440 8.80303620 11.81015100 3.49828842 -1.86152059 -8.61133764 +H 11.08866360 8.32363860 12.86422700 -2.26802524 -2.86733753 1.08431213 +N 10.08383860 9.92565040 8.03031380 -3.06714427 -0.25756992 -0.39428817 +N 11.72114520 8.98544160 12.61122240 -1.49625894 4.67221927 7.82181564 +O 10.39600140 11.07022420 8.03632380 0.45113104 4.90821919 -0.35278420 +O 10.82328100 9.06085120 8.33050980 3.18925597 -4.83621073 1.33434266 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=5.0 energy=-123.0009787 stress="-0.0011052289972349097 0.00038649587190381254 -3.308754435171446e-05 0.00038649587190381254 -0.0028617725414758466 0.00010731257575968744 -3.308754435171446e-05 0.00010731257575968744 -0.0003719581051572414" free_energy=-123.0009787 pbc="T T T" +C 8.58894660 9.48508980 7.58573740 2.55168570 -5.88956017 3.74146569 +C 7.94821800 8.69815080 8.77076980 1.24669526 1.25971665 -2.24053064 +C 10.33192840 10.67180700 11.41291540 0.33546167 0.42670578 2.78884988 +C 10.62555440 10.32585260 12.91321120 0.74289796 -3.15752993 -5.04096847 +C 10.80927520 11.98988960 11.08400780 1.31763120 3.74494367 -0.58833020 +H 8.15366060 10.30826340 7.37421220 -3.03041948 5.87843299 -1.45294742 +H 8.65150120 8.83358160 6.78407660 -0.03803042 -1.33525675 -2.11983803 +H 8.50248520 7.84252800 8.99820640 1.01284073 -1.68464720 0.14969063 +H 7.98030040 9.29886620 9.60586340 -0.18603052 1.58668267 2.24900872 +H 6.96107820 8.44976040 8.53707680 -1.84724612 -0.46907459 -0.44482115 +H 10.73872260 9.97190840 10.76598740 1.09611466 -1.87959621 -1.20805005 +H 9.30140960 10.63598780 11.29065260 -2.50710447 -0.19776804 -0.29888557 +H 10.22649960 10.97993060 13.53398360 -2.02209539 3.35280551 3.00835748 +H 11.66107880 10.31415680 13.00097380 2.39134626 0.51837381 0.41934485 +H 10.39797960 12.83341600 11.70423100 -0.04041836 -0.65349517 -0.08812059 +H 11.90841960 12.13567520 11.18791240 -0.17338430 -0.37834074 0.08489779 +H 10.62271360 12.32772080 10.05491060 -0.18077836 -0.23288351 -0.22700897 +H 10.63002380 8.23332560 12.68024060 0.13198276 1.00677809 0.33068062 +H 9.21964660 8.84357380 13.17104460 0.34817688 0.34181570 0.18682139 +N 10.04213220 9.78573060 7.87698760 -3.59488692 -2.08053783 -0.13577652 +N 10.23838120 9.01263720 13.25572200 -1.45278075 -2.89650036 0.61907955 +O 10.38291780 10.88716280 7.71521000 1.63104305 6.94018738 -1.19187347 +O 10.76906420 8.92479040 8.24596000 2.26729895 -4.20125173 1.45895448 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_nitroethane_propylamine perturbation=5.0 energy=-122.82361175 stress="-0.0011494030221714743 0.00023508916876588095 0.000881806863025223 0.00023508916876588095 -0.002090319317184734 0.0006413282884423426 0.000881806863025223 0.0006413282884423426 -0.001565553084120999" free_energy=-122.82361175 pbc="T T T" +C 8.63965780 9.40542360 7.48694780 2.88575133 3.31003859 -2.00746454 +C 7.87771740 8.66230700 8.33001480 -2.10082675 -4.71472959 3.62764262 +C 11.19120100 10.29630540 12.17313600 3.68555360 -1.56177332 0.21690996 +C 9.84094120 10.73145660 12.47592500 -0.75047501 0.66138054 -4.30416759 +C 12.26524420 10.71589280 13.26407760 -1.79610778 1.06221126 -2.87232533 +H 8.24168040 10.33067840 7.18573120 -0.96387030 1.48701619 -0.38219920 +H 8.94362580 8.92210740 6.62630620 0.57698193 -1.44060638 -2.21576274 +H 8.35033360 7.71147360 8.70242860 0.01813206 0.56835512 -0.42591321 +H 7.54824400 9.14298420 9.20275200 -0.38671757 1.20160101 1.55728612 +H 6.97217140 8.33098720 7.89306160 -1.22388915 -0.42790870 -0.94291154 +H 11.28158900 9.18407800 12.08528380 -0.36372015 0.24244912 0.12003209 +H 11.58226800 10.62239420 11.19382020 -0.35061786 0.33648899 -0.01404647 +H 9.84333160 11.78073480 12.51289840 -0.13766102 1.95214587 0.37931479 +H 9.52799340 10.37467640 13.36435700 -1.44239430 -1.39334201 3.23291665 +H 12.32176320 11.79352700 13.26743120 -0.02331279 0.79536322 0.24435337 +H 11.99115140 10.37620580 14.19149680 -0.73459490 -0.90913771 2.65204047 +H 13.22735320 10.38323240 13.02961740 1.72841149 -0.87454840 -0.53496920 +H 8.87752480 9.45596500 11.28419820 -0.15016612 -4.28478426 -0.49571077 +H 9.10017240 10.76229340 10.59383620 2.16568779 3.35194360 -6.40158600 +N 9.94262500 9.78292880 8.09268500 -1.74555188 3.78664714 0.15324255 +N 8.85747200 10.39427920 11.38027560 -1.82781757 0.62563293 7.76846154 +O 10.18453140 10.96189040 8.38727900 -0.74877288 1.47434585 -0.28951129 +O 10.70173060 8.93424040 8.34652760 3.68597782 -5.24878906 0.93436772 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2,4-trimethylbenzene perturbation=5.0 energy=-192.78494603 stress="-0.001427628677328906 0.0002914230016456373 -0.0003284586063534201 0.0002914230016456373 -0.001205124388243726 -0.0006976307639802506 -0.0003284586063534201 -0.0006976307639802506 -0.002294967204155074" free_energy=-192.78494603 pbc="T T T" +C 9.46672660 9.82133440 12.71026020 -0.21950528 5.98564485 4.80821716 +C 10.60555600 10.85324040 12.55658900 0.73846409 -2.87944542 -1.14198273 +C 8.12784960 10.53049640 12.67121440 0.11238603 0.02215046 -0.55658211 +C 10.45270840 8.95809460 9.11927500 3.35052644 -0.27721724 -0.18816048 +C 9.11841620 8.94089840 9.02028360 -3.78562962 0.88784957 -0.60077977 +C 10.56252040 11.15797460 8.18333260 -1.39563523 5.09468225 -2.16934930 +C 11.16699160 10.11746220 8.68286760 1.74080012 -4.20180525 1.98648153 +C 8.38557480 10.06138020 8.49308720 8.42028926 0.90989696 0.28160526 +C 9.17684800 11.18505140 8.07165540 -2.65941919 -1.41737614 0.36414302 +C 11.22095660 7.71155160 9.62522860 0.77334666 4.45872006 1.03010667 +C 8.31269800 7.77694100 9.45210120 -1.13049839 -0.39138128 -1.76943248 +C 11.34266920 12.40685780 7.67826240 -4.14346689 -1.92306915 -0.18439853 +H 9.53489940 9.13125100 12.04991740 0.46884405 -4.80453572 -4.68348178 +H 9.57315100 9.40839880 13.69933660 0.15930152 -0.68310007 0.72422588 +H 10.56909900 11.60530960 13.25547140 -0.29907462 1.84259123 2.16755428 +H 10.49427160 11.34178340 11.62707560 -0.20650242 0.70711994 -1.56886014 +H 7.97324940 11.31163980 13.39827880 0.32684436 0.47117218 0.68953481 +H 7.95745040 10.99679080 11.71261740 -0.00714975 0.31758969 -0.78303794 +H 7.31581840 9.85686920 12.80387900 -0.98779252 -0.96203611 0.18547673 +H 12.05974940 9.64908020 11.88693480 0.51026432 -3.04533519 -3.43241590 +H 12.12614080 9.82834820 13.42033000 0.45642108 -0.97184067 1.94503377 +H 12.24870960 10.10952200 8.78012000 0.32000841 -0.05335783 0.01702564 +H 7.42073940 10.05644940 8.42295580 -5.84106457 -0.06150969 -0.40541518 +H 8.60634760 12.03260060 7.66081620 0.48320076 0.01105742 0.04514341 +H 12.28961620 7.97364360 9.72898500 -0.08025750 -0.19592348 -0.28692859 +H 10.90062660 7.52614380 10.61720820 -0.55203137 -0.60103662 1.37913019 +H 11.09675120 6.88681240 9.05257980 -0.44428007 -2.78868431 -2.02777333 +H 8.58461260 6.85447840 8.94084460 0.21717828 -0.34537076 -0.36732261 +H 8.41092500 7.54873120 10.45521600 0.43686563 -0.41577763 2.62258924 +H 7.22163360 7.88268820 9.29759400 0.25831676 0.26809311 -0.16032879 +H 12.05161120 12.66239200 8.32122020 3.32552823 1.23251836 3.09545775 +H 11.78301600 12.19123040 6.77966640 1.35112635 -0.72211291 -2.65130463 +H 10.70174220 13.25069580 7.49804920 -0.64331155 0.54249786 0.06777740 +N 11.97195800 10.28559840 12.57084400 -1.05409335 3.98933155 1.56805156 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2,4-trimethylbenzene perturbation=5.0 energy=-192.3249395 stress="-0.0015764855804342045 -0.00035909762539957794 9.45764767958846e-05 -0.00035909762539957794 -0.0018657820499885802 0.0014129387176238094 9.45764767958846e-05 0.0014129387176238094 -0.002036927101314497" free_energy=-192.3249395 pbc="T T T" +C 9.74486820 9.02144020 13.34299260 2.48605613 1.09676964 0.63255011 +C 10.89846300 10.00543680 12.99997120 -0.03101878 -3.12179784 3.20324720 +C 8.51611380 9.67467480 13.68825380 -1.67207164 0.25786846 2.23797358 +C 10.45451180 10.53745160 7.45116440 -1.02592197 1.81007402 2.93900612 +C 9.91473220 9.31689380 7.64314620 -1.72322583 -4.80525357 -0.11821329 +C 9.26859300 11.28653580 9.50910940 -2.75242761 1.10057709 4.71307874 +C 10.05368340 11.51009140 8.51573540 5.23288410 1.29128470 -6.92195953 +C 9.04376160 8.99704760 8.73594040 0.80398198 3.36907180 0.52177920 +C 8.74746860 10.04081680 9.66630740 -0.20054912 -3.65972524 -1.53867186 +C 11.36666200 10.82196940 6.33311460 -1.06515559 1.34225672 0.81430566 +C 10.13394340 8.07844680 6.66839400 3.38261497 8.49402973 -0.65349025 +C 8.89010640 12.37649660 10.54273100 -0.10076755 0.15851250 -5.09371682 +H 9.62345460 8.40167680 12.53526640 -0.41461636 -1.79503573 -2.49167366 +H 10.07344160 8.37824980 14.12778440 0.49685794 -0.67954969 1.06307865 +H 11.02359440 10.64866960 13.83356140 0.05683966 1.06924258 1.18657465 +H 10.63493800 10.56184360 12.22551060 -1.33069024 2.72199424 -3.75404039 +H 8.57842280 10.35448440 14.54085420 0.29269749 0.16446810 0.39734121 +H 8.12250620 10.25457240 12.93278000 -0.85452472 1.56991802 -2.20292780 +H 7.70266580 9.00255880 13.93637760 -0.33719638 -0.61750423 0.21460618 +H 12.14904960 8.81580120 11.90337240 -0.07887526 0.47638537 0.10351436 +H 12.49231220 8.85918300 13.41694380 1.26460688 -2.13703282 3.21283971 +H 10.53826660 12.49855260 8.31463420 -0.44992317 -0.33650731 0.50732413 +H 8.62462440 8.03048760 8.86673200 -0.33241324 -0.95613529 0.02565164 +H 8.10307140 9.78592560 10.46639260 -0.76924396 -0.08187901 1.05413892 +H 11.68739980 11.84316840 6.39149640 0.52803252 0.86069161 -0.03077962 +H 12.19070960 10.18262980 6.30871460 1.66919528 -1.23542343 -0.01447485 +H 10.83584800 10.72251040 5.42346880 -0.64844892 -0.21636459 -1.47089074 +H 9.81128860 8.39812820 5.71170840 -0.69226833 0.21698122 -1.43060773 +H 11.18826820 7.97842180 6.54323360 1.23294040 -0.50755775 -0.03690603 +H 9.72381320 7.26983580 6.92001900 -3.48221208 -6.55739962 2.39474239 +H 9.59162180 13.15724500 10.45242460 1.13411160 1.25395433 0.10587703 +H 7.93710640 12.80811480 10.24673680 -0.52786499 0.09686055 0.02903452 +H 8.84381740 12.04776880 11.47693100 -0.21174623 -1.62751286 4.22553300 +N 12.16902060 9.43190480 12.73499500 0.12034302 0.98373829 -3.82384444 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2,4-trimethylbenzene perturbation=5.0 energy=-191.99300293 stress="-0.0008536064390436024 -0.0003379534771451335 0.00028086348543477637 -0.0003379534771451335 -0.002914060066404384 -6.064741473476381e-05 0.00028086348543477637 -6.064741473476381e-05 -0.0024064401639282743" free_energy=-191.99300293 pbc="T T T" +C 9.35946920 9.70674580 12.75502240 1.86559331 0.36953243 -0.16411774 +C 10.67451060 10.57714120 12.66711080 -1.72485600 -1.63079612 -1.47781031 +C 8.10326540 10.42605860 12.36261320 2.06821458 -2.84638650 -2.84606190 +C 10.51402340 9.05353400 9.05172800 -1.98954603 -1.87738053 -0.28404779 +C 11.15729340 10.20784660 8.91214680 1.43027781 4.99034400 -0.53570993 +C 8.48271360 10.20218560 8.23779300 -3.00230783 -2.57747994 0.03041361 +C 9.12012580 9.05418400 8.70079820 2.69375803 2.23222591 0.06635138 +C 10.40231100 11.39931860 8.40463440 3.53975900 -1.29162824 1.36853818 +C 9.09394220 11.41729220 8.08259600 4.07900696 -6.86666482 2.78368769 +C 11.24104640 7.81570240 9.50533480 -3.54344207 1.31933211 2.74461088 +C 12.67420260 10.37699240 9.31599600 -3.95211108 0.36086828 -7.21237334 +C 6.98240760 10.04382220 7.92058000 2.64215969 1.73911270 0.96760715 +H 9.55963460 8.82247760 12.15806960 -0.20849885 -0.45315675 -0.57628564 +H 9.31467460 9.33242120 13.75469560 -0.24982103 -0.34104912 1.26843268 +H 10.48343560 11.42088500 13.22911840 -0.07905662 2.16934853 1.74596328 +H 10.70256780 10.94866600 11.66168900 0.19816609 0.27323945 -1.10396384 +H 7.91349400 11.20989660 12.93188640 -0.89796832 3.92361276 2.75728575 +H 8.17162800 10.71157340 11.31932780 0.02899179 0.42040193 -0.54429975 +H 7.30949920 9.75331440 12.41013780 -1.82402406 -1.28084291 0.20190203 +H 12.06302880 9.14571440 12.50789860 0.37728252 -1.87051830 -1.20339562 +H 11.90805120 9.76406260 13.92458440 0.30935022 -0.98455009 3.98519384 +H 8.65821220 8.14966160 8.82394720 -1.74519957 -2.25803116 0.12485596 +H 10.99508560 12.29503760 8.32125660 0.32554318 0.55024535 -0.06281143 +H 8.66089520 12.17339680 7.76223860 -4.12634957 7.09892103 -2.99113395 +H 10.53179440 7.00265240 9.62432640 -0.21650773 -0.47484779 -0.01063957 +H 11.96949580 7.54183100 8.88447940 3.20412556 -1.16727040 -2.78379778 +H 11.67455640 7.98623500 10.49287920 0.23238524 0.00847348 0.27931155 +H 12.83386240 10.23245180 10.23399660 1.19232964 -1.21428722 7.61147834 +H 13.22935160 9.69710360 8.72949180 0.93304855 -1.23369176 -0.70982145 +H 13.02201640 11.31527820 9.01910460 0.50390984 1.96155815 -0.37348223 +H 6.69716420 9.09472960 7.70752220 -0.65143295 -3.30589761 -0.70860041 +H 6.38741980 10.36183540 8.72434260 -0.97515644 0.66331354 1.57775627 +H 6.72701800 10.64260980 7.11069460 -0.56948466 1.34485751 -1.83419540 +N 11.92240840 9.97536420 13.00193960 0.13186081 2.24909211 -2.09084049 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2,4-trimethylbenzene perturbation=5.0 energy=-191.68617548 stress="-0.0026710729044736293 -0.0007911064382946213 -5.993653805287134e-05 -0.0007911064382946213 -0.0018850909761071956 -0.00014525743103391064 -5.993653805287134e-05 -0.00014525743103391064 -0.0019458272324828574" free_energy=-191.68617548 pbc="T T T" +C 9.53955100 9.71221480 12.59617920 -0.86447882 3.38302641 2.95331057 +C 10.64335560 10.79664320 12.65018580 -0.33520928 -3.16869099 3.09151449 +C 8.12874860 10.33599620 12.57645140 3.56563977 1.88083575 1.21007391 +C 10.00089380 10.85617280 8.54349220 6.45809858 2.83223182 1.86299081 +C 8.79520980 10.35014500 8.24816040 2.19664423 -2.06633443 1.03835390 +C 10.98732700 8.66905540 9.22662760 1.51864637 2.80154956 -0.07226174 +C 11.17631460 10.09365760 9.02989260 -10.22052977 -4.16281039 -2.34312100 +C 8.68491840 9.03383520 8.44614140 2.01212794 -4.68575700 1.50882162 +C 9.77686500 8.16371180 8.94837740 -3.64737239 2.44997365 -1.60945045 +C 10.26509400 12.41558680 8.40569780 4.29455981 -6.64647971 -2.90404094 +C 7.76822500 11.10928280 7.77948400 -3.22852958 3.78418229 -2.34059586 +C 12.08112260 7.82646580 9.75075480 -0.24462002 -0.10821740 -2.72991341 +H 9.67523240 9.13307900 11.79259200 0.57499347 -2.37965075 -3.45454549 +H 9.62946840 9.09658060 13.46986140 0.15005834 -0.65443717 0.84244981 +H 10.52426860 11.40530680 13.53709920 -0.25292720 0.38972859 0.56444456 +H 10.54085700 11.39175820 11.86455800 -0.52529478 2.91155213 -3.76919945 +H 7.95259280 10.97375660 13.44658620 0.04394825 0.11954912 0.26072990 +H 8.02064320 10.93560600 11.72462600 -0.22099095 1.16616665 -1.61957807 +H 7.42810220 9.63491900 12.55251580 -3.31070487 -3.28623621 -0.06852802 +H 12.17755080 9.74413980 11.85683440 0.20998781 -0.61345073 -1.27887255 +H 12.17600740 9.68470180 13.43823500 -0.04211520 -0.10259367 0.50127699 +H 12.01601460 10.46743600 9.21786040 6.96432936 3.62644005 1.50403452 +H 7.77271300 8.52444040 8.26108860 -1.10675026 -0.47696685 -0.28450432 +H 9.55794040 7.14870640 9.06509840 -0.36409168 -1.75270547 0.20924771 +H 11.27815160 12.63478220 8.64691820 1.04514305 0.20556025 0.64842797 +H 10.20604240 12.64069960 7.39242580 -0.46489533 0.69978541 -2.26250209 +H 9.66121400 12.93303360 8.90472200 -5.20100959 4.44766985 4.31249681 +H 7.44631780 11.90981900 8.42067060 -0.03415296 0.78750460 0.84114149 +H 7.95713680 11.64102820 6.83230780 0.36608621 0.00402902 -0.14473396 +H 6.87390720 10.59835580 7.58593540 -1.51019641 -1.31188281 -0.28087745 +H 12.99234960 8.34176600 9.71974200 1.73869888 0.86424421 -0.02223824 +H 11.90336320 7.54083940 10.70788460 -0.61229244 -1.00156160 3.30361082 +H 12.19448360 6.91828500 9.15716380 0.05327983 -0.30502501 -0.18320121 +N 11.98673260 10.30085340 12.65627240 0.99391965 0.36877085 0.71523835 +34 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2,4-trimethylbenzene perturbation=5.0 energy=-192.29909402 stress="-0.0014999060895047108 -0.0008756789243993942 -0.0008049556043053703 -0.0008756789243993942 -0.0020968890423095107 -0.00029018705176702076 -0.0008049556043053703 -0.00029018705176702076 -0.001727860451875594" free_energy=-192.29909402 pbc="T T T" +C 9.75120600 9.80623040 13.09525700 -2.10782831 1.38839566 -0.50931151 +C 10.97825800 10.63171860 12.88441560 -1.48232111 -1.75808404 -4.18897133 +C 8.45350460 10.68101200 13.33064480 3.20154921 -3.71927219 5.08741976 +C 10.40844320 10.67655720 8.63862940 -0.45804566 0.36696707 1.38252891 +C 10.66099260 9.82975400 7.54963000 6.40620956 7.88440029 0.64446564 +C 8.54654240 9.27132680 9.23996380 -2.47293663 -4.70025684 -1.67219101 +C 9.28218200 10.32675440 9.46574200 3.49418075 4.00039555 0.13707730 +C 9.96742160 8.80049460 7.32767460 -3.21606298 -6.20515036 -2.56682286 +C 8.92119200 8.44374720 8.08277420 -3.10752509 0.43643709 3.79426540 +C 11.29385380 11.90574380 9.00257040 -7.13844793 0.75706508 -1.19317230 +C 11.85602640 10.23402020 6.61651800 -2.79883587 1.46789982 2.14972030 +C 7.34033340 8.91621960 10.15262800 0.43981430 2.01496049 -4.93462967 +H 9.54370200 9.17991900 12.24706240 0.09506682 -0.43087557 -0.96996353 +H 9.88018320 9.12386060 13.88583760 0.22636440 -0.99428006 1.56802315 +H 11.21445540 11.11842160 13.70837640 1.18267173 2.57995687 4.20511846 +H 10.75466640 11.37604360 12.10778740 -0.04091062 0.30807348 -0.03364225 +H 8.61521200 11.25391940 14.25525300 -0.06386435 0.33285036 -0.06916369 +H 8.26230260 11.26303920 12.58524440 -1.19763647 3.77432263 -4.78681979 +H 7.63299680 10.04677460 13.54754520 -1.17278577 -0.83632260 0.07728197 +H 11.96159860 9.41317760 11.57013620 -0.32387392 -0.10180743 -0.74081703 +H 12.40946220 9.18428380 13.07576120 0.10256350 -0.07538149 0.44397323 +H 9.06288900 10.99050520 10.29807640 -0.04986399 0.17300704 0.25981277 +H 10.17160800 8.14599700 6.49930020 0.35839687 -0.32315463 -0.68766543 +H 8.29876480 7.56714560 7.93772080 0.08212447 -0.29700760 -0.37969325 +H 10.84587920 12.44234480 9.86791100 0.25949892 -0.35186278 -0.16588613 +H 12.21792020 11.67952740 9.17635720 5.80659202 -1.47890300 1.09167602 +H 11.22585800 12.62053800 8.17796300 0.23192577 0.19735741 -0.28321278 +H 11.71511080 11.23150700 6.20337220 -0.26785355 0.33183736 -0.21393631 +H 12.75911380 10.28483980 7.12978920 1.90395078 -0.08077229 1.23835282 +H 11.92889760 9.56569040 5.86130860 0.32897676 -2.29020490 -2.70587445 +H 7.58341280 8.88467620 11.11063220 1.22397645 -0.05633201 4.55686247 +H 6.55860020 9.66225760 9.99102780 -0.18449300 0.29515747 0.12877513 +H 6.92771860 8.01208280 9.85949040 -0.86040468 -2.15822150 -0.60307336 +N 12.12002960 9.91357580 12.42978580 1.59982763 -0.45119438 -0.06050660 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=5.0 energy=-121.34071435 stress="-0.0005801590585786184 -0.0002755997648870449 0.0004058075068373885 -0.0002755997648870449 -0.0010507383256905907 -0.00023749903416391184 0.0004058075068373885 -0.00023749903416391184 -0.0012615122164189303" free_energy=-121.34071435 pbc="T T T" +C 7.83287300 8.39179260 8.93551900 -3.05404729 -0.81960435 -0.96720102 +C 8.72767560 9.11825380 9.77143560 2.83626708 -0.03722553 1.99729557 +C 6.41326520 9.07122020 8.82922460 4.17545609 0.67415230 -2.88362688 +C 11.54125380 12.08602860 10.59385560 -0.07366686 1.01584947 -1.33984458 +C 12.21459340 11.09234020 11.45823860 -4.49416105 1.42557316 2.46278442 +H 8.24287240 8.24500940 7.95863660 0.35369877 0.02739806 -1.17494242 +H 7.67252360 7.38761440 9.30525380 -0.05592064 -0.72890393 0.41031244 +H 8.34079440 9.26089820 10.75338340 -0.71862845 0.07952033 1.22778576 +H 8.91064220 10.10880360 9.43647260 0.39406788 1.23563678 -0.67215958 +H 5.97261340 9.17923280 9.72103200 -1.75001879 0.49351011 3.61278875 +H 6.55772180 10.04365500 8.32434780 -0.12029033 0.13983817 0.36275500 +H 5.82204240 8.53649240 8.17046300 -1.52566752 -1.46086451 -1.34320002 +H 10.56697400 8.51546020 9.13999180 0.83983842 -0.13494718 -1.03412957 +H 10.01526840 7.61280340 10.29673400 -0.56229672 -5.63582875 1.82757377 +H 12.15061060 12.98621260 10.46076800 0.52905323 0.32854726 0.07608477 +H 10.60173080 12.45514340 10.97203380 -0.59385195 -0.05574454 0.71959942 +H 12.53753220 11.62080780 12.33219840 0.64323750 0.57539800 0.86580468 +H 12.99989840 10.70396900 11.00320260 4.06461121 -2.17747714 -2.34356408 +H 11.98175660 11.35233160 8.84999600 1.42437979 -0.45900511 -0.87396181 +H 10.94916820 9.57454820 11.20810260 -0.03525200 -0.08115647 0.03370570 +N 10.08792760 8.48475460 10.01062520 -0.76637275 6.22039057 -1.35512386 +O 11.18727840 11.60757040 9.28670020 -1.44927453 0.01029045 0.42019139 +O 11.30085720 10.13380680 11.96067560 -0.06116110 -0.63534716 -0.02892784 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=5.0 energy=-120.96588668 stress="-0.0006610542285101856 -0.0008024086566424076 0.0002635113785327806 -0.0008024086566424076 -0.0014761214832975799 -0.00023223957032540417 0.0002635113785327806 -0.00023223957032540417 -0.0014169354867170961" free_energy=-120.96588668 pbc="T T T" +C 7.71669940 8.14815300 9.07861940 -2.65260650 0.11205898 1.74466104 +C 8.83801840 9.02711680 9.05823840 3.49231401 2.62170561 0.53834410 +C 6.34905740 8.89881880 9.14772240 0.88945454 -4.02888084 -2.90679399 +C 12.35854080 10.95878680 10.58773320 -0.33189418 3.82066791 2.22283413 +C 11.30128980 12.00611260 10.23680340 2.04790994 -1.79056186 0.39308766 +H 7.74869360 7.52075380 8.25616360 -0.16046959 -1.55422331 -2.10507938 +H 7.78112580 7.50097160 9.94003300 0.04134777 -0.56379024 0.72883917 +H 8.85752320 9.75227360 9.89475520 -0.28645276 -0.17930020 0.18278347 +H 8.83462780 9.71274020 8.20812140 -0.17181497 0.07135246 -0.56547771 +H 6.26841120 9.47385380 9.95369220 -0.34850117 2.54015427 3.65845795 +H 6.24899420 9.47162200 8.27094520 -0.18563821 1.20104376 -1.35700290 +H 5.52458760 8.16651340 9.09829140 0.05353494 0.06786421 0.26137809 +H 10.32448200 7.86696180 8.27448080 0.30752896 -0.82408063 -1.13320162 +H 10.32083460 7.87670640 9.84003060 0.36988214 -1.98031137 2.75168945 +H 13.22442080 11.10970620 10.04666720 2.27870187 0.43590865 -1.44604029 +H 12.00653800 10.04920140 10.39688760 -1.65058829 -4.13231698 -0.74148566 +H 11.04544920 11.90227420 9.23629540 -0.58635892 -0.31500297 -2.41541877 +H 11.69624000 12.95866960 10.35360400 1.23106769 2.49904338 0.29060992 +H 13.11545560 11.76603480 12.20491740 1.94020424 3.09274665 0.68100394 +H 10.43502060 11.63959740 11.90012080 0.12140108 0.03510718 -0.07523315 +N 10.22830700 8.44725700 9.07584780 -1.30070270 2.55849932 -1.79955481 +O 12.64474840 11.00905440 12.01121120 -2.06429865 -3.24010034 -0.75440402 +O 10.19201320 11.84858880 10.97692320 -3.03402123 -0.44758362 1.84600340 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=5.0 energy=-120.29733057 stress="-0.000980562604399726 0.0003619871944644969 0.00017428355049930335 0.0003619871944644969 -0.0012165528411135834 -0.0003890115870551093 0.00017428355049930335 -0.0003890115870551093 -0.0018218710047975257" free_energy=-120.29733057 pbc="T T T" +C 7.72816480 8.36927380 9.26323040 -0.31763950 4.49984370 -3.32449239 +C 8.66879760 9.64193060 9.12779020 2.17595388 -6.98415280 -3.66214684 +C 6.31835680 8.83412840 9.21172660 -1.09615946 1.29471686 -0.36509418 +C 12.33525240 10.56111020 11.62325960 -4.43106200 2.99346869 0.86621373 +C 12.06592180 11.73304700 10.64428840 1.20092629 -3.71100118 -1.47592744 +H 7.87757040 7.76911840 8.40815420 0.58560598 -1.09717342 -1.18811362 +H 7.94108300 7.86028980 10.08810540 0.99071535 -2.29735637 3.82174477 +H 8.52857480 10.24288080 9.85749720 -0.95352578 4.33350276 5.29392022 +H 8.47704940 10.12267180 8.21889080 -0.51593861 0.93076958 -1.62799720 +H 6.04104640 9.48300460 10.03536480 0.06550861 0.41498531 0.59448790 +H 6.00140280 9.40938220 8.30643600 0.65168175 -0.23149603 0.16367131 +H 5.61209700 8.05167040 9.25473000 -1.01159009 -1.45581987 0.10909040 +H 10.30264780 8.61702120 8.36558720 0.30004741 -1.33948749 -1.76070266 +H 10.35639420 8.85801540 9.87368800 2.32193152 -3.48013185 7.50701588 +H 12.66308460 10.98282540 12.55323800 0.50990019 0.35496284 1.00242369 +H 13.02668320 9.93433640 11.26254660 2.57433274 -2.71629381 -1.52562034 +H 12.91177340 12.36781420 10.69156340 1.23729294 0.94814281 -0.30116983 +H 11.24737220 12.27020200 10.96031860 -2.40719596 1.48040389 0.88272394 +H 10.47229760 10.33756660 12.25595360 -3.14147560 3.09919473 2.01639169 +H 11.26320480 10.62467400 9.19682320 -3.77739167 -3.63307020 -0.14375272 +N 10.11520200 9.22840460 9.10050340 -3.42244451 5.18304751 -5.63525678 +O 11.09647120 9.80874440 11.88813180 4.12167062 -3.22842435 -2.33327435 +O 11.90543220 11.25626440 9.28153120 4.33885590 4.64136870 1.08586484 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=5.0 energy=-120.5316098 stress="-0.0013571917363981048 -0.0003979416636860215 -0.0003351884823608581 -0.0003979416636860215 -0.0014340281964998203 -0.00027257883702106264 -0.0003351884823608581 -0.00027257883702106264 -0.001925193040490034" free_energy=-120.5316098 pbc="T T T" +C 7.67767400 8.13952140 9.03697560 0.12254728 3.30441770 1.22778120 +C 8.96273780 9.04994700 9.21098380 -3.25832441 0.18450020 -2.81215631 +C 6.32386120 8.87551540 9.17033660 4.97167428 0.98431752 0.52633716 +C 11.74448200 10.56770180 11.43639800 -3.64150902 -0.55593413 -5.04215733 +C 10.96548140 11.81682800 11.27254180 0.21271619 2.03071522 1.15161831 +H 7.73399440 7.65447440 8.14112960 0.16304571 -1.48723490 -2.83706164 +H 7.72916800 7.43603220 9.78564140 0.13538265 -2.12859090 2.00842197 +H 8.80765780 9.57723380 10.08916120 0.20884567 1.01746282 2.40737281 +H 8.84681860 9.83903900 8.45190840 0.25052800 0.12392248 -0.24032068 +H 6.26889860 9.41043840 10.07154460 -0.04329251 0.80451198 1.74994522 +H 6.24520040 9.58451020 8.43066420 -0.31399162 1.89146037 -2.16434894 +H 5.56267680 8.26382580 9.11753180 -4.13607306 -3.47471326 -0.31331905 +H 10.37164700 8.07482640 8.22974320 0.73530992 -1.61284737 -3.97533704 +H 10.23845240 7.72264820 9.74277540 0.59863441 -2.25681441 1.76347467 +H 11.11102760 9.83818720 11.83825220 -1.15759814 -1.52678670 1.04621649 +H 12.51143900 10.71100980 12.01317140 4.90981702 0.71809281 3.24066053 +H 10.67759780 12.27462580 12.24767700 0.20383535 -0.32313258 -0.06513198 +H 10.04613260 11.68802800 10.75844460 -1.31533653 -0.61792053 -0.83356332 +H 11.56109680 9.60577820 9.72872120 -4.55221778 -3.64155574 -2.55825084 +H 12.14782720 12.38581440 9.94462400 2.17626187 -1.90535356 -3.21022407 +N 10.20977780 8.43074020 9.08534920 0.40592116 2.53022149 2.61000642 +O 12.17723460 10.11551680 10.11441620 5.06954024 4.09796796 3.38582770 +O 11.70412520 12.83954580 10.59426500 -1.74571667 1.84329353 2.93420870 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=5.0 energy=-120.73766956 stress="-0.00040571795366445035 -0.0004945006497500879 9.608716542320427e-05 -0.0004945006497500879 -0.0013681519512533384 0.0007811104055276452 9.608716542320427e-05 0.0007811104055276452 -0.001569503360212807" free_energy=-120.73766956 pbc="T T T" +C 7.75277320 8.05908980 9.07751660 1.21079025 4.88123056 -3.55366841 +C 8.97312480 9.05177500 9.35697940 -2.71956577 -1.13675935 1.94035854 +C 6.47364640 8.83004720 8.79980820 0.15583495 -0.51865810 1.29286145 +C 12.26485400 10.92780660 11.26680160 -8.79044922 -5.12586853 -1.02258200 +C 10.89629520 11.70855760 11.59235800 2.00821962 -4.44195368 2.96855034 +H 8.00093800 7.59902080 8.14684960 0.40020637 -1.06925530 -0.84742859 +H 7.65670040 7.39619360 9.80525560 -0.44087202 -3.16671241 3.47484260 +H 8.66186920 9.64612140 10.24307740 0.32191853 -0.11535520 0.05110861 +H 9.00889600 9.77326080 8.59014580 0.41139465 0.89072268 -1.42529848 +H 6.15683760 9.38541420 9.66192660 -0.23066898 0.51467201 0.93457921 +H 6.50119380 9.53905980 8.02098700 0.56012824 0.98961498 -1.37240607 +H 5.65371280 8.19087780 8.57151220 -0.89474126 -0.95841816 -0.28264352 +H 10.49303520 7.95133620 8.73230560 0.45826631 -0.52008824 -0.27044988 +H 10.17516360 7.78055460 10.28416880 -0.22662534 -3.74320724 4.07049809 +H 12.33706860 10.05293080 11.92108540 0.16570819 -0.07642679 0.43976648 +H 13.00664540 11.49255800 11.34060900 6.67213198 5.05495410 0.46593069 +H 11.04777200 12.10785900 12.57161600 -0.01056202 0.86336540 1.17154038 +H 10.08515760 10.93806720 11.74157800 0.20387441 0.06674536 -0.29984388 +H 11.51026580 9.77974180 9.82028320 -1.99155824 -2.32228424 0.15731137 +H 10.92094760 12.28355220 9.87546760 0.50147250 -0.57317430 -1.93905002 +N 10.21791980 8.39571720 9.59539920 0.96672931 3.95120808 -4.06314807 +O 12.12751320 10.47414480 9.91363380 2.73005780 2.72017179 -0.32672404 +O 10.63507920 12.62424840 10.70659500 -1.46169030 3.83547659 -1.56410481 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=5.0 energy=-118.98176306 stress="-0.00037652199025272405 0.0006673167465557865 -0.0008156659403427491 0.0006673167465557865 -0.002281658765045937 7.24308534361557e-05 -0.0008156659403427491 7.24308534361557e-05 -0.0022893851728834316" free_energy=-118.98176306 pbc="T T T" +C 7.54777520 8.11871040 9.11007000 -1.87303732 3.62328326 -4.19468969 +C 8.70980280 9.00859020 8.85582960 2.49034703 -0.06575694 -1.49331503 +C 6.24997780 8.97761320 9.23465300 0.82222345 -2.73713371 1.04970564 +C 12.70774980 11.74774660 10.81872460 -1.32300178 -0.45703082 0.14252238 +C 11.56340120 10.90394800 10.22240600 2.81749657 -1.78004569 3.93022461 +H 7.45017700 7.51374160 8.22188040 -0.23498228 -0.79715301 -0.47738343 +H 7.69797340 7.54576180 9.89569680 0.66812011 -2.93480742 4.08472176 +H 8.86605820 9.69245520 9.65779700 0.24150606 0.66177072 1.09312383 +H 8.61601300 9.67037740 7.96926520 -0.49978440 -0.32542957 0.04147458 +H 6.29109520 9.58046180 10.09954740 0.03010238 0.89848398 1.37675683 +H 6.09399600 9.59397700 8.42564980 -0.17982459 1.55041198 -2.24469002 +H 5.38201520 8.32785680 9.31005200 -0.39646383 -0.24695944 0.14451952 +H 9.98125960 7.66585600 8.08433760 -1.20875723 -9.93173866 -8.73498928 +H 10.30103060 7.99003280 9.51437600 1.25040421 -1.30391427 2.92999075 +H 13.19395080 12.26068040 10.02551680 0.73826803 0.86423775 -1.07838632 +H 13.45485560 11.10334140 11.29030800 -0.07534711 -0.01848700 0.36988570 +H 11.94017520 10.19915000 9.53132720 0.50053125 -1.04480944 -0.99570748 +H 10.89714900 11.48933980 9.76080940 -3.00011439 2.52356902 -1.88738591 +H 11.75427440 13.24598560 11.44590960 -9.52476497 12.70252199 -7.77359783 +H 10.85544560 10.69260600 12.00154680 -0.54238215 3.08075632 3.79044769 +N 10.05986100 8.29884700 8.64290580 -1.10492411 11.63753775 6.42587018 +O 12.18644460 12.67347180 11.78789800 9.89340389 -13.04046700 7.89941900 +O 10.95413420 10.13504960 11.30390380 0.51098118 -2.85883982 -4.39851746 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=5.0 energy=-120.91206753 stress="-0.0008710567810577305 0.00014978786164047863 0.00020695366896218787 0.00014978786164047863 -0.0013304310226020246 -0.0003268630082359519 0.00020695366896218787 -0.0003268630082359519 -0.0015334097240623024" free_energy=-120.91206753 pbc="T T T" +C 7.51312020 8.15952760 9.12082700 2.14064666 -0.56741672 0.61975764 +C 8.78637080 9.03120000 9.12175680 -0.28480790 -1.06748405 2.10094657 +C 6.26815280 8.94558300 9.29335520 -0.79909385 -2.40573305 -3.78594069 +C 10.95468780 11.56017300 10.29375820 5.23670389 -1.15547920 -0.78122932 +C 11.33089880 10.76770920 11.46081460 1.18241517 -0.43771595 1.40142679 +H 7.58285140 7.55541400 8.22419760 -0.49137848 -0.21919728 -0.74709221 +H 7.66827180 7.42220800 9.91646300 -0.21478942 -0.18907679 0.41356233 +H 8.79555160 9.62390280 10.04674280 -0.07079431 0.08793202 0.25551192 +H 8.71439080 9.72533240 8.37284760 -0.35546589 2.11541143 -2.32714161 +H 6.23993960 9.47616180 10.14305540 -0.13944677 2.12835410 3.36760564 +H 6.16291640 9.58679280 8.42048200 -0.15896856 0.60805230 -0.16719560 +H 5.40878660 8.25796600 9.22808260 -0.13595798 0.15627005 0.28079027 +H 10.18099240 7.92328000 8.21005940 0.39805047 -2.16691703 -4.00548808 +H 10.27929320 7.78686780 9.73025140 0.25009875 -0.63205591 1.17396802 +H 10.02240220 11.84571080 10.33498720 -5.43843062 1.69614547 0.15809293 +H 11.13868860 10.96125180 9.41678300 -0.12019421 -0.42375863 -0.72305425 +H 10.77144800 9.89096720 11.55032200 -1.45931097 -1.72508306 -0.08501714 +H 11.16191420 11.28072760 12.39842060 -0.26615794 0.85353728 0.68332045 +H 11.68763740 13.24920140 10.81336500 -1.00280495 3.67891752 3.90014700 +H 13.19175800 10.98404760 11.14392940 1.76203990 2.09785554 -1.01917630 +N 10.08951020 8.43144040 8.99594680 -0.19351411 2.12989756 2.81161163 +O 11.85684780 12.65558540 10.17031540 1.36084968 -2.71809664 -4.05851929 +O 12.67521520 10.29233500 11.47912320 -1.19968857 -1.84435893 0.53311331 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=5.0 energy=-119.97067055 stress="-0.0006777897242426171 -0.0007068852055989258 0.0004302282039640658 -0.0007068852055989258 -0.0015677634584043483 0.0005346321490899638 0.0004302282039640658 0.0005346321490899638 -0.001990091659437601" free_energy=-119.97067055 pbc="T T T" +C 7.39496920 8.01061660 9.07260600 0.08436290 4.18805040 -0.57209842 +C 8.67430080 8.87287640 9.23931920 0.40650260 -4.59701955 1.30384877 +C 6.13433060 8.88728920 9.19052000 1.54479511 -2.20605464 -2.01669542 +C 12.01362920 11.10354020 9.99573020 -4.54061433 -4.09957597 5.93452961 +C 12.71309580 11.04521400 11.37377640 -1.46451663 1.55959685 -0.57094638 +H 7.42309380 7.58547060 8.12893580 0.04447653 -1.10440142 -2.27707042 +H 7.37835100 7.26173560 9.75234140 0.01468189 -2.59470398 2.51268243 +H 8.63071900 9.29230140 10.21664400 0.27184131 0.50492052 1.26218534 +H 8.69351560 9.62627340 8.58378640 -0.03924355 3.17763844 -2.84563000 +H 6.08688860 9.34727700 10.07989860 -0.10078756 1.88704432 3.65519681 +H 6.10648340 9.62168980 8.43936580 0.01620145 1.22156683 -1.31432241 +H 5.26719680 8.30266940 9.09842720 -1.52606440 -1.03909298 -0.23012351 +H 10.06853660 7.76269000 8.23433540 0.67224103 -2.51969806 -6.29806278 +H 9.96569700 7.37391240 9.75543000 0.21827439 -0.97229772 0.60897032 +H 11.88510760 10.09073260 9.63714720 0.05429062 -0.64456038 -0.45572703 +H 12.49500420 11.64530540 9.38282340 3.56349700 4.29822044 -4.70461826 +H 13.69092200 10.64864840 11.26264880 1.32097761 -0.42065361 -0.03351676 +H 12.14236840 10.42185660 12.06891040 -0.18965362 -0.33258170 0.12831274 +H 10.10855380 11.08037860 10.37554200 -6.71619365 -7.66784922 2.54951674 +H 12.01853040 12.78541160 11.80940300 -3.70733073 1.72862087 -0.49868499 +N 9.95677140 8.09678800 9.07170960 -1.59319537 4.10050564 6.25476669 +O 10.66379060 11.67855100 10.16743740 7.73615707 7.72989310 -2.81138051 +O 12.82647740 12.38295920 11.91209580 3.92930034 -2.19756816 0.41886744 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=5.0 energy=-119.79667129 stress="-0.00022614104169057665 -0.00014296493721499198 0.0004510285137222744 -0.00014296493721499198 -0.0015614088094425401 -0.00016671148894098256 0.0004510285137222744 -0.00016671148894098256 -0.002542156087614283" free_energy=-119.79667129 pbc="T T T" +C 7.43364380 8.04569400 9.00789920 -1.94202752 6.97380673 5.80838708 +C 8.44548580 9.26210700 9.17483920 0.91437057 -5.40832539 3.75124018 +C 5.98319600 8.63969320 9.08983920 2.41606933 -3.60699506 -2.97732597 +C 11.87078760 11.86684800 9.98230220 0.01518380 -0.85052729 5.02276641 +C 13.08738760 11.14788980 10.67608700 -3.63153855 6.44790835 3.21217717 +H 7.61248700 7.57019180 8.21465700 1.27794672 -3.91193475 -6.70706018 +H 7.52840460 7.42800460 9.84074080 0.51823790 -1.41212072 1.65486734 +H 8.22378200 9.76554480 10.08867520 -0.56659683 0.72174669 0.80640485 +H 8.37419100 9.90200300 8.41328080 0.17175428 2.63974360 -3.32329731 +H 5.78630380 9.11842880 9.92877340 -0.69277681 2.26431665 4.32273330 +H 5.84941300 9.28827180 8.29894380 -0.44529215 1.73327913 -2.01493524 +H 5.27884640 7.85189380 8.96060240 -0.92529885 -0.89841464 -0.06581990 +H 10.15185080 8.39014120 8.54430860 1.07843604 -0.98074419 -1.76548808 +H 9.96269180 8.12672580 10.05319740 0.29325410 -5.24202065 5.52589511 +H 11.97121360 11.84363340 8.98850480 0.28762851 -0.11515664 -4.37468301 +H 11.78443280 12.89846680 10.34114240 0.28331777 0.17685390 -0.03047204 +H 13.90973600 11.75456800 10.52362080 2.26833197 1.22613987 -0.40607678 +H 13.21345420 10.26746000 10.32408180 0.83663922 -6.47935688 -2.34150029 +H 10.56724480 10.37806020 10.00323560 -0.15095698 -0.99400111 -0.42764558 +H 11.98045320 10.98353360 12.24039480 -4.01543167 -0.86238076 0.45868754 +N 9.87353100 8.74752700 9.40831840 -2.12532056 7.12344627 -5.04702529 +O 10.67193600 11.23481360 10.45198520 -0.09752060 0.92598915 0.15643196 +O 12.86226200 11.17311640 12.12106340 4.23159029 0.52874773 -1.23826128 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,2-ethanediol perturbation=5.0 energy=-121.10299213 stress="-0.0010908865834824695 -0.0004655647076085459 -0.0003590178464299309 -0.0004655647076085459 -0.0007999343414211429 -0.000520234466774214 -0.0003590178464299309 -0.000520234466774214 -0.0012590132347536" free_energy=-121.10299213 pbc="T T T" +C 7.46531480 8.13879540 9.05993360 -3.29491491 -0.91945240 1.14680376 +C 8.75805420 8.79486120 8.99596000 0.59800205 -0.94041054 -0.82766460 +C 6.21544760 9.07456080 9.28611660 3.23758856 -1.25778858 -4.01663984 +C 12.31925100 12.27348560 11.10454400 0.70927682 0.73923898 2.92482747 +C 11.80283740 11.40930340 10.09719680 -0.09868829 -1.99189577 -1.68670735 +H 7.25022900 7.56849400 8.17954520 -0.00886801 -0.52315787 -1.13225290 +H 7.41935900 7.36589220 9.85432320 0.33431311 0.18019466 0.06782636 +H 8.87406760 9.32273720 9.89148240 0.73697112 0.92718036 1.82802757 +H 8.69291960 9.53900920 8.23777260 0.12575480 1.18032367 -1.23342950 +H 6.32304540 9.58608180 10.12203220 0.56330398 2.69039664 4.21764431 +H 6.12777260 9.76693440 8.45813760 0.00625265 0.52094131 -0.44805022 +H 5.33844920 8.56795000 9.32936920 -2.80258597 -2.00341683 0.12691206 +H 9.87144240 7.47914120 7.93274900 0.09446939 -1.58360342 -4.00045329 +H 10.66679380 8.31185720 9.01611560 2.61519776 0.99020098 0.46893417 +H 12.19554620 13.30339720 10.87257400 -0.28599631 1.37723335 -0.53237550 +H 13.38470140 12.14070740 11.27059580 0.45289008 -0.28502486 0.08544343 +H 12.29422200 11.56390280 9.14206080 0.39327697 0.26424387 -0.47901292 +H 10.76917800 11.58630520 9.91116940 -1.53584385 0.35995445 -0.14614620 +H 10.85419260 12.33095620 12.41487960 -3.49387333 1.27722912 -0.08410739 +H 11.77162480 9.91729020 11.31663140 -0.12839183 -0.17690317 0.60977826 +N 9.84921340 7.84390080 8.79954820 -2.14684666 0.79595415 3.85001304 +O 11.71429420 12.02525200 12.42286960 3.70850669 -1.39252854 -0.42071447 +O 11.98623120 10.02218380 10.38188520 0.22020515 -0.22890957 -0.31865628 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=5.0 energy=-144.20937882 stress="-4.203327468751441e-05 -8.493308305301169e-05 0.0005906504549588795 -8.493308305301169e-05 -0.0014331843819150555 -0.0003881975507103842 0.0005906504549588795 -0.0003881975507103842 -0.0024741700250379786" free_energy=-144.20937882 pbc="T T T" +C 8.77037280 9.88296200 12.75547880 -1.85342930 0.03234637 -0.83150219 +C 9.91434740 10.84197920 12.63799240 1.59376491 -3.95486344 -2.46659297 +C 7.37217020 10.54468880 12.41050460 1.76146423 -4.15961299 8.84847178 +C 11.38351580 10.26434540 7.18563320 -2.36644787 1.04791524 5.61043171 +C 11.86501140 9.58703020 8.53408420 -4.71761965 -2.05484572 -3.80935172 +C 9.09545560 10.04115560 7.84209280 1.15395162 -6.10444643 -0.24855464 +C 9.47270840 9.28098680 9.17339580 5.40586126 -0.76763287 -6.43367475 +H 8.87166660 9.02447900 12.09457560 0.39419100 -0.28925693 -0.46461653 +H 8.73621060 9.43138800 13.73178740 -0.10895760 -0.15119431 0.94584632 +H 9.83972200 11.53522500 13.34116640 -0.26106719 3.41560461 3.33080099 +H 9.84595300 11.31737300 11.67281840 0.28036623 0.44235015 -0.67321714 +H 7.21914820 11.30321300 13.14290720 -0.29394492 1.15368058 0.59608457 +H 7.35236220 10.88445220 11.55294320 -0.23176175 3.46760151 -8.72792721 +H 6.57884560 9.83664340 12.58691980 -0.51980374 -0.56928238 -0.13123445 +H 11.38930660 9.68786260 11.92187940 0.63256038 -1.62417163 -2.50303053 +H 11.33868140 9.63740540 13.46478200 0.47282898 -4.39339927 5.99366819 +H 12.00405840 10.08702300 6.45384320 3.48111710 -1.00717311 -4.23059552 +H 11.31088380 11.32700420 7.40375280 0.28155659 0.86106343 -0.01301750 +H 8.97951520 10.99592920 8.03789360 -0.54230247 5.27373969 0.89510647 +H 8.16502220 9.58917920 7.46979800 0.02254682 0.15764721 -0.29684980 +H 11.92306540 8.51698680 8.29400060 0.63993399 -0.47011889 -0.09884858 +H 12.72166960 9.97089580 8.87265980 3.54791027 1.60376282 1.59292091 +H 8.84948620 9.45822200 9.91131440 -2.78781166 1.08948652 4.07302734 +H 9.57191820 8.19407920 8.92357880 -0.40918534 0.31004494 0.23483455 +N 11.26472140 10.17256780 12.74313640 -1.85840611 6.65374722 -3.91906900 +O 10.86660040 9.71734820 9.48802560 -1.90289863 0.79878328 2.58560691 +O 10.11655560 9.82598760 6.81416340 -1.81441715 -0.76177560 0.14128281 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=5.0 energy=-145.59991039 stress="-0.00045209166117923176 0.00047557460900879975 0.00015543629008620222 0.00047557460900879975 -0.0012537306149162355 -0.0008108900436652783 0.00015543629008620222 -0.0008108900436652783 -0.002562223687891677" free_energy=-145.59991039 pbc="T T T" +C 8.72376940 9.86258360 12.67971080 -0.76799749 2.58741516 1.28373693 +C 9.90433000 10.83970880 12.52500840 0.76190685 -4.50901877 -1.05201342 +C 7.36116100 10.57293060 12.46010520 1.85476871 -2.40788645 1.06260189 +C 9.31831760 9.25129660 8.82520640 -1.10940887 2.43070521 0.78524858 +C 9.36316860 10.62138340 8.13697200 1.95359818 -2.00043161 0.86052023 +C 11.58797000 8.93650080 8.36749800 -3.11827159 0.65232507 -4.17017792 +C 11.58584680 10.30082540 7.63867240 0.65783616 -1.99351239 -0.25078109 +H 8.78201920 9.06852240 12.02904620 0.47462867 -2.02261978 -1.93794777 +H 8.76136820 9.42177720 13.66560180 -0.08078835 -0.22125908 0.78734840 +H 9.87244120 11.58116200 13.22247220 0.08407051 2.21859747 2.27046805 +H 9.82148740 11.25280840 11.58380020 -0.24437850 1.42305039 -2.35945665 +H 7.27084740 11.33566640 13.13886860 -0.29406690 2.34041158 1.82900993 +H 7.27098040 10.94510440 11.50959000 -0.18427541 1.04077678 -2.72251948 +H 6.55786860 9.91268180 12.65171140 -1.15018691 -1.03447800 0.13837683 +H 11.33161140 9.50921080 11.82119460 0.07000270 -2.21465612 -2.79471190 +H 11.33928540 9.70132720 13.33552820 0.73058419 -2.12429872 3.96184310 +H 8.34528580 8.81376660 8.72339260 -1.06018619 -0.34307639 -0.08935975 +H 9.50999260 9.39614820 9.88648000 -0.01366192 0.23849478 0.86770786 +H 11.86457480 9.04339000 9.31991060 1.12813249 0.47439373 4.28916848 +H 12.20522920 8.23992780 7.86304820 0.72229105 -0.99423911 -0.64022704 +H 9.06524340 10.50654860 7.14833380 -0.61471908 -0.27678192 -2.49042592 +H 8.73113140 11.27645240 8.59197700 -1.88585294 2.19064475 1.55747625 +H 12.55951580 10.72448300 7.73866860 1.10926804 0.64773043 0.10279724 +H 11.40291420 10.14665320 6.56227040 -0.13293670 -0.14988269 -0.25073873 +N 11.23668180 10.15254580 12.51759900 -1.24076995 4.92127812 -0.46967741 +O 10.67883320 11.16299820 8.19024220 -1.00315795 1.39208490 0.80233380 +O 10.20279500 8.40020780 8.30413200 3.35357118 -2.26576733 -1.37060051 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=5.0 energy=-145.20702192 stress="-0.0010368971925020865 0.0008320786002571534 0.0001334070146980889 0.0008320786002571534 -0.0011571420128913667 -0.0006207674591477849 0.0001334070146980889 -0.0006207674591477849 -0.0024818016867669424" free_energy=-145.20702192 pbc="T T T" +C 8.70261040 9.84838840 12.65802760 0.48799580 2.64482425 1.16601332 +C 9.99504800 10.77909860 12.76266340 -7.49348738 2.39090593 -1.19675507 +C 7.36302680 10.58333200 12.62013160 1.04429686 -3.34174385 -4.18455441 +C 9.91581520 10.89374820 8.82334820 0.99864013 -3.59257849 -3.08300698 +C 9.22633540 9.50094080 8.86083980 5.24786536 0.51105341 0.42698434 +C 11.62821960 10.01849900 7.46030520 -0.00668255 -1.07570315 1.21871776 +C 11.00473220 8.68422380 7.49936200 -1.71116196 -0.44518522 1.34563431 +H 8.85367520 9.24486400 11.84710760 0.14769085 -1.70782063 -2.69879781 +H 8.73974800 9.19383240 13.47638540 -0.00637014 -1.18625487 1.73108705 +H 9.85738680 11.29662540 13.65933600 -0.05641021 1.08067421 2.13276709 +H 9.79766880 11.58759840 12.01834180 0.29171210 -0.14174420 -0.03716793 +H 7.22292700 11.18247100 13.38869160 -0.70872525 3.02244583 3.94754459 +H 7.30829900 11.15565200 11.69086500 -0.07671834 0.36587276 -0.19442403 +H 6.54801500 9.85057820 12.55237560 -0.15206956 0.00089021 0.16665129 +H 11.39669580 9.94330180 11.74726780 0.63962601 -0.47747428 -2.72439768 +H 11.36305160 9.50281240 13.18545360 0.65552207 -2.30149801 2.36691619 +H 9.76714540 11.39853160 9.66607060 -0.41014501 2.28390151 3.83691171 +H 9.51544620 11.42135280 7.99667580 -0.66710438 0.95221095 -1.24508503 +H 11.29918280 10.51947300 6.62838520 -1.03450322 1.62779948 -2.62934396 +H 12.67931480 9.92973780 7.39245420 1.62265885 -0.12367329 -0.03184628 +H 9.64954100 8.96060980 9.72856620 -0.18276548 -0.03087847 0.34868104 +H 8.23430940 9.56797040 8.92800380 -4.32776871 0.29533048 0.28046458 +H 11.12908120 8.11574220 6.61940840 0.11259372 -0.62853340 -1.49756778 +H 11.40352880 8.07506680 8.30761820 0.33814798 -0.20739041 0.63822592 +N 11.17812360 10.26621560 12.63383480 5.23935398 -0.34492804 -0.48088584 +O 9.55251340 8.77450420 7.71251080 0.57930007 -0.48896534 -1.41875888 +O 11.34313700 10.74420540 8.60745100 -0.57149161 0.91846264 1.81599249 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=5.0 energy=-145.2631388 stress="-0.00046587924846094473 0.0006196321348792958 -0.0009016516726343684 0.0006196321348792958 -0.0015238321095841073 2.8938014322571747e-05 -0.0009016516726343684 2.8938014322571747e-05 -0.0024955792002529266" free_energy=-145.2631388 pbc="T T T" +C 8.57660720 9.70874800 12.35441340 1.84723309 4.32156490 2.72492044 +C 9.84168980 10.65316960 12.24236620 0.56128032 -4.85184717 2.78043160 +C 7.38131500 10.53725480 12.34592020 -3.24212911 0.21609475 -1.98964306 +C 11.87264060 10.19666480 8.50542760 1.47467953 0.74201656 -0.51468347 +C 11.45114120 8.81158600 8.68215420 -1.78328951 0.94755078 1.31691166 +C 9.63750740 10.83806480 8.18973540 1.31236482 1.52752690 -1.26674496 +C 9.25729860 9.43170800 8.46188760 -4.51875963 2.56295497 -4.71523025 +H 8.59614820 9.02978660 11.63014460 0.12338130 -3.08734949 -3.27503067 +H 8.63218920 9.25903920 13.30808040 0.26688642 -1.12248955 1.32396850 +H 9.90863000 11.31978160 13.07231440 0.02113780 0.56091808 1.01166744 +H 9.75517780 11.20377200 11.43133540 -0.44583007 2.83980644 -4.26653161 +H 7.25631540 11.28665540 13.07772340 0.47363382 1.04545986 1.46533578 +H 7.21345420 11.10502640 11.39670540 0.32313603 -0.29415537 0.09816060 +H 6.42926560 9.96405540 12.44560640 0.31394934 -0.13081777 -0.06429223 +H 11.02463080 9.24382760 11.45899660 -0.52701330 -3.88652833 -4.21644151 +H 11.28009760 9.40844760 12.98740520 0.37755719 -0.81123234 1.39677146 +H 12.84441380 10.29739860 8.01644140 0.53250784 -0.38744106 -0.03623004 +H 11.95115900 10.73787000 9.41475940 0.21625699 0.36262462 1.80943771 +H 9.63142100 11.43445020 9.07747640 -0.05767954 0.53437459 1.29551962 +H 9.00915660 11.40186380 7.47032240 0.17178958 -0.54166091 -0.07609231 +H 11.46589220 8.29815560 7.78319580 -0.15366116 -1.32512574 -2.25216788 +H 12.06764600 8.33127940 9.37398380 0.93364429 -1.09747392 1.48817474 +H 8.26588560 9.44337820 8.90710740 -0.67042471 -0.09571412 0.34411484 +H 9.12484160 8.94931300 7.45865880 -0.05330667 -0.17292187 -0.08987480 +N 11.10660020 9.86782940 12.13314140 -0.12175821 5.20418256 3.01751316 +O 10.07333500 8.81908900 9.21129620 5.34139096 -3.90278216 4.33476131 +O 11.03184640 10.90700120 7.68808280 -2.71697742 0.84246479 -1.64472605 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=5.0 energy=-145.44420383 stress="-0.0008222825017520067 -9.309183398614725e-05 -2.0745440651483014e-05 -9.309183398614725e-05 -0.0004905712202987602 0.00010755740519665933 -2.0745440651483014e-05 0.00010755740519665933 -0.002198273757259909" free_energy=-145.44420383 pbc="T T T" +C 8.78042060 9.87714180 12.72682200 1.02194988 1.86923687 1.22192182 +C 9.89403220 10.97219360 12.75236100 0.81969147 -3.82430723 4.14742169 +C 7.45905040 10.49332980 12.60041640 -1.00543604 0.38263208 -1.34197042 +C 11.33229040 9.26571440 7.03237780 -5.54827751 0.68652912 1.02757233 +C 10.54319940 10.62691420 7.08916900 4.21241186 -0.88186407 -1.06483277 +C 10.23290380 8.74602460 9.11881640 -0.36341015 2.97044866 -5.84340838 +C 9.60607780 10.16823900 9.11477240 -2.95463400 -3.67867202 -2.26149463 +H 8.95403800 9.23659020 11.93358780 0.52699711 -1.61762301 -1.96625052 +H 8.81820000 9.27816100 13.62595880 0.25514937 -0.33159279 0.63574960 +H 9.76239800 11.54958840 13.67628240 -0.16612496 0.29429794 0.00087404 +H 9.81235100 11.59050400 11.97056840 -0.23884332 2.50398693 -3.29209279 +H 7.19483720 11.14233880 13.37383180 -0.13187557 1.38067287 1.81648347 +H 7.32321800 11.09953920 11.70343600 0.23176029 0.14302050 -0.50900867 +H 6.64475120 9.81246100 12.58556000 -0.92228303 -1.23122013 -0.13642621 +H 11.47060440 9.94937380 12.03664100 1.04422103 -2.02463059 -3.59704142 +H 11.40854640 9.79210420 13.57623580 -0.01200113 -0.98473074 1.52438815 +H 12.24355540 9.31134180 6.61119280 3.45028871 0.41473915 -1.67477820 +H 10.67631780 8.55061940 6.50359680 0.00219081 -0.17081212 -0.56282451 +H 9.57402660 8.03407920 8.61368440 -0.42208505 -0.16704553 -0.07344728 +H 10.43867980 8.44236580 10.03276640 1.43942564 -1.57225941 4.52061544 +H 11.26195200 11.34150860 7.50075700 0.28708164 0.54923298 0.55930206 +H 10.41267680 10.93026640 6.10313080 -0.69201965 0.74661493 -2.22967654 +H 8.58995660 10.08382080 9.53706640 0.13610734 0.26229615 0.15180350 +H 10.17923240 10.82704340 9.62249160 2.13389930 2.52999844 1.71458096 +N 11.27595960 10.42003340 12.83155640 -1.41513831 3.43676829 1.50273294 +O 9.38242760 10.58937520 7.73247300 -2.34710697 -0.38974664 2.42842351 +O 11.47050760 8.81997460 8.31970360 0.65806125 -1.29597062 3.30138283 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=5.0 energy=-145.56789876 stress="-0.0018751254081462627 0.00029864464615710366 3.6168496810960335e-05 0.00029864464615710366 -0.0010374483801729934 -0.0003846820893518309 3.6168496810960335e-05 -0.0003846820893518309 -0.0010033234283479567" free_energy=-145.56789876 pbc="T T T" +C 8.64133540 9.84884580 12.50665880 -0.99059900 0.71741289 0.40061575 +C 9.80112140 10.72679240 12.65208940 1.48717209 2.37728198 0.63123642 +C 7.28562680 10.50942240 12.34590640 4.25887012 2.89200027 1.51170934 +C 10.70038360 8.66468320 8.95332000 -0.90395839 -1.51006645 1.34574423 +C 11.44333460 9.88895940 9.29514720 -3.41939312 1.56292629 -2.78300608 +C 9.63070580 9.62258460 7.09351640 -0.55809588 2.40982390 4.83243119 +C 10.33923240 10.94350360 7.47278880 -1.67501406 -1.44941141 -1.90039117 +H 8.84203160 9.23061860 11.71262340 0.31925747 -1.84685900 -2.52984934 +H 8.64760460 9.20925800 13.32592680 -0.22862950 -1.48734787 2.04075900 +H 9.68645080 11.43353980 13.48352600 -0.40377305 0.11709234 0.36242787 +H 9.91461900 11.42008300 11.81837640 -0.20744625 0.18477785 -0.66401475 +H 7.16175640 11.21587380 13.17017940 -0.36506721 0.04791570 0.39098864 +H 7.34318020 11.12397540 11.49892040 -0.23016233 1.01766142 -1.75180398 +H 6.53170620 9.88078540 12.28716560 -3.79333464 -3.21454956 -0.26130407 +H 11.37207620 9.53452720 12.14119480 0.29848728 -0.58164815 -0.77507070 +H 11.19565240 9.64768500 13.72620500 -0.06742191 0.06421166 0.14441520 +H 10.44577580 8.04286000 9.83520840 0.27732278 0.24997720 0.23514477 +H 11.24839440 8.02092220 8.32976540 1.51372552 -1.09922294 -1.20024817 +H 10.16395900 9.10550780 6.43364640 2.55149160 -2.47601861 -3.00638073 +H 8.68177840 9.83236620 6.74511780 -2.38394976 0.29060315 -0.87011646 +H 10.81603200 10.45502920 9.95588820 -0.33011013 0.72372151 0.96282845 +H 12.36509300 9.71232180 9.68634340 3.04071128 -0.28530647 0.90309308 +H 10.53157500 11.51126720 6.57752520 0.13846487 0.51836875 -0.79221870 +H 9.73549140 11.52945100 8.10300500 -1.56953169 1.04402824 1.16489386 +N 11.14600820 10.19533560 12.86213540 -0.07859260 -0.28206913 0.53401516 +O 11.51731260 10.70006240 8.04751980 4.25546522 -0.98582052 2.23753111 +O 9.45737260 8.85221860 8.33766560 -0.93588871 1.00051696 -1.16342993 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=5.0 energy=-145.50601442 stress="-0.0005268990690792135 -0.0003914904211289812 0.0005243585376876322 -0.0003914904211289812 -0.0018388562919666842 5.043607486898114e-06 0.0005243585376876322 5.043607486898114e-06 -0.0014468039415295906" free_energy=-145.50601442 pbc="T T T" +C 8.74401440 9.97911940 12.75525080 -2.39643147 -0.22631627 -1.35047532 +C 9.86971620 10.93150740 12.71157520 1.56188156 -2.96509245 -0.80973341 +C 7.32880460 10.69057240 12.61508480 1.90812129 -4.89812870 -3.09956369 +C 10.97947740 10.48530720 7.04998840 -2.93211621 -0.61261272 2.95171817 +C 11.17567440 10.78414400 8.58027980 3.93771889 -0.38514275 -3.90900539 +C 9.77820880 8.58063380 7.71482220 -0.11627668 2.86833138 1.99036388 +C 10.03449440 8.99078920 9.21626000 -0.63611007 -3.33198972 -1.52913245 +H 8.83129520 9.15847940 11.99461520 -0.00259343 0.69415844 0.05626882 +H 8.70992300 9.44483300 13.64974140 0.18500135 -1.04462887 2.12158094 +H 9.82716400 11.57116980 13.50571980 0.02983419 1.97662438 2.48575733 +H 9.77107720 11.47452140 11.84767760 -0.19502420 1.82620616 -2.41266024 +H 7.18080860 11.39599400 13.28409160 -0.76142096 3.59970176 3.40378700 +H 7.29410740 11.05131380 11.61652140 -0.13063482 0.96844682 -1.13808923 +H 6.53570520 9.93419880 12.62651880 -0.13321672 -0.07554865 0.40757350 +H 11.31110460 9.83269860 11.83231440 0.45115499 -2.32631890 -4.21591455 +H 11.32837280 9.66428140 13.37845340 0.27231650 -0.90880423 1.16334496 +H 11.76213700 10.77361840 6.44924260 2.11069191 0.77149347 -1.41766924 +H 10.03354280 10.98473840 6.75370420 0.05102986 0.21057562 -0.22635757 +H 8.80927780 8.99558400 7.45015180 -0.67838365 0.47828312 -0.40941356 +H 9.69994760 7.55871780 7.60123360 0.19997064 -2.60247309 -0.27424799 +H 12.18030380 10.37852600 8.83954660 0.06364181 -0.21535879 0.13320497 +H 11.25505620 11.80212740 8.68183960 0.10664265 2.96699165 0.46134458 +H 9.20692040 8.60798300 9.81523080 -0.41240219 0.39706271 0.28401195 +H 10.89505700 8.38522120 9.52354060 0.72225488 0.07499053 0.29944880 +N 11.21000140 10.30503080 12.63263580 -0.78136939 3.39443845 3.39247808 +O 10.22453240 10.32536960 9.34943520 -3.29814904 0.25496398 2.90215337 +O 10.79800500 9.09237700 6.91321460 0.87386829 -0.88985331 -1.26077369 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=5.0 energy=-145.20976484 stress="-8.427363016480735e-05 -0.0002012580796735091 0.00014060545327862522 -0.0002012580796735091 -0.001343963481956708 0.00024587821023333713 0.00014060545327862522 0.00024587821023333713 -0.002029043394964012" free_energy=-145.20976484 pbc="T T T" +C 8.74312160 9.86138720 12.84620960 -0.16088420 3.57139273 -5.65680547 +C 9.89469020 10.96752140 12.85491640 0.09848997 -4.49363005 4.96447621 +C 7.32228140 10.49815340 12.52411400 5.49949024 1.95972296 1.71584388 +C 11.08381040 9.21403400 9.15097580 0.33648770 1.44734165 1.05859065 +C 9.79486000 9.91374680 9.21202140 -2.08127799 0.22522186 -0.77111802 +C 11.13693080 9.42116540 6.77373760 -0.24997593 2.40763572 5.09727662 +C 9.82737680 10.14243400 6.87707520 0.57240247 0.71401574 1.27612175 +H 8.98824200 9.20807340 11.97953640 -0.05143287 -0.14609348 0.33873198 +H 8.72021680 9.31001520 13.66903520 0.08524750 -2.38965236 3.96748374 +H 9.74503240 11.51165240 13.79794040 -0.05041810 0.46271837 -0.07415249 +H 9.85926560 11.60856660 12.08884540 -0.13568636 2.44679018 -3.26130109 +H 7.16425060 11.23153860 13.28049740 -0.65273594 0.69542396 1.01704094 +H 7.40768140 11.05268920 11.64565600 0.01469186 0.86769174 -1.99686494 +H 6.61004100 9.83079240 12.48083280 -3.97494107 -3.61499141 -0.19684545 +H 11.46840140 9.90453360 12.17019300 0.90538065 -1.46521808 -2.84597712 +H 11.34622940 9.73880240 13.66994440 0.15864467 -3.53044957 4.38396219 +H 11.14573940 8.48842300 9.93316820 0.09705692 -0.83950615 0.88969862 +H 11.88612360 9.94278660 9.30941640 0.51300673 0.45320483 0.15677643 +H 11.92497460 10.18566620 6.87949520 0.35007784 -0.05581634 -0.29706556 +H 11.22876120 8.87401660 5.93137820 0.40635950 -2.22647514 -2.77829793 +H 8.92985680 9.20876120 9.18673080 0.27132563 -0.18969298 -0.02160592 +H 9.64931900 10.50813400 10.07241180 0.08192673 0.75457390 1.43206512 +H 9.71827060 10.87028160 6.13681340 -0.00106416 1.55473696 -1.50684704 +H 9.03057580 9.48710560 6.75174720 -1.81442541 -1.79880372 -0.23376631 +N 11.26190960 10.35749100 12.98910980 -1.71590734 5.63173548 -2.30953974 +O 9.61321920 10.84293980 8.13410700 0.83027372 -0.41237774 -0.65889144 +O 11.23613560 8.56862960 7.98033420 0.66788724 -2.02949908 -3.68898963 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=5.0 energy=-145.25028424 stress="-0.0005097775047998004 -0.0005504801771228043 0.000578995010885132 -0.0005504801771228043 -0.0015706440584206532 0.0007971765867874535 0.000578995010885132 0.0007971765867874535 -0.0016708170655138797" free_energy=-145.25028424 pbc="T T T" +C 8.77085540 9.85435820 12.41695340 -0.47081802 2.80109610 -3.03126673 +C 9.87471940 10.96745400 12.53492140 0.71090852 -5.68441071 5.58466242 +C 7.34014400 10.46452260 12.34705600 4.98040379 3.22684301 0.37613737 +C 11.05297580 8.62443900 8.92228980 -0.72698512 1.00669321 -1.66006407 +C 9.92557820 8.47248280 7.89322580 0.05971254 3.04956410 3.18455046 +C 10.99173840 11.00006140 8.67524140 -3.38748590 -4.51540735 0.36666661 +C 9.84266900 10.80887920 7.69699540 1.38600114 0.84695243 -0.53253686 +H 8.95521340 9.31456940 11.47403020 0.01712199 -0.13011714 -0.08329757 +H 8.81721980 9.16448340 13.16910380 0.40954138 -1.87780652 2.40954843 +H 9.70751360 11.43495740 13.51571700 -0.13632992 0.44225636 -0.03546776 +H 9.81104420 11.64417760 11.83211200 -0.11904194 3.57604395 -3.99041828 +H 7.18395480 11.05029560 13.23208140 -0.32733709 0.45390373 0.87764809 +H 7.29812140 11.16635920 11.52464660 -0.14516709 0.30972367 -0.58410262 +H 6.64069140 9.79507440 12.25501420 -4.09303253 -3.96341321 -0.55284192 +H 11.50290260 10.01561560 11.76707420 0.67960858 -0.66869030 -1.23759804 +H 11.37188560 9.73882900 13.29812880 0.34290274 -4.41701379 4.57946262 +H 11.71881840 7.80194540 8.84449400 1.10133859 -0.89513055 -0.15308607 +H 10.64380380 8.62156340 9.89672740 -0.76889781 0.06848586 1.63410741 +H 10.56074560 11.09083560 9.64324280 -0.62993201 0.52672358 1.45502421 +H 11.56926820 11.76572880 8.46658360 3.08281629 3.97983493 -1.17972188 +H 10.30030880 8.36122220 6.96145660 1.43627693 -0.31676432 -3.50522070 +H 9.32455480 7.66701580 8.13032800 -1.66112755 -1.82163307 0.61217099 +H 9.16160680 11.62433420 7.74736060 -0.74959412 1.17708443 0.04969874 +H 10.24246980 10.76133040 6.68146680 0.36329261 0.15362422 -0.62977606 +N 11.26601640 10.37941560 12.65570420 -1.84095345 5.94749276 -4.33725251 +O 9.09773280 9.68902520 7.93713380 -0.83955100 -2.60919914 0.64247181 +O 11.78422580 9.82905320 8.69771040 1.32632845 -0.66673626 -0.25949812 +27 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1,4-dioxane perturbation=5.0 energy=-145.30370121 stress="-0.0002947130259360729 -0.00012849640128764512 -0.0006221934692207937 -0.00012849640128764512 -0.0014369857355991198 0.0004475701247231681 -0.0006221934692207937 0.0004475701247231681 -0.0022984189521884704" free_energy=-145.30370121 pbc="T T T" +C 8.55429320 9.78031860 12.60740340 -2.14240269 -0.61288586 -0.00077499 +C 9.70195120 10.71484560 12.53683980 0.29336573 -0.67555099 -2.46920531 +C 7.15062160 10.49290540 12.68392940 1.95724345 -3.68146804 5.28119248 +C 9.42227960 9.12717800 8.26837060 3.46566707 4.73253854 -2.06630077 +C 10.64554840 8.65210240 7.45791140 -0.64301152 3.01555216 0.93847858 +C 10.62425160 11.09800320 8.90547560 4.08358988 -3.50947984 1.68570271 +C 11.85595320 10.54908600 8.17993800 -1.30774288 2.87407035 -0.02793757 +H 8.51604240 9.14202340 11.72738780 0.21246736 -0.21662729 -0.55343643 +H 8.65266400 9.07329000 13.44201820 0.04400243 0.01427667 0.30944507 +H 9.73872140 11.26023080 13.40871060 0.47678143 1.44789273 2.40381135 +H 9.48193900 11.44311080 11.75240300 0.00488145 0.30342667 -0.33398750 +H 7.11787620 11.07496700 13.62195000 -0.05437761 0.20853655 -0.14535705 +H 6.99338900 11.07143200 11.92084320 -0.93774388 3.49662918 -4.63546449 +H 6.34529180 9.76136500 12.79150380 -0.11596358 -0.21172007 -0.18696685 +H 10.93214760 9.57241000 11.47469000 -0.42177270 -3.10813173 -4.58947648 +H 11.25581420 9.55473220 12.98860140 0.91439016 -1.43687113 1.83766501 +H 8.89151500 8.36905840 8.62291120 -2.38113692 -3.36224073 2.09962367 +H 8.80155660 9.75639540 7.60203780 -0.16452389 -0.09846660 0.00187600 +H 10.09033940 11.70428520 8.35097300 -2.88615909 3.44160037 -3.21531256 +H 10.96241280 11.53903280 9.79482680 0.50947868 1.29453126 1.51376548 +H 11.21036600 8.02738840 8.06448620 1.41533287 -1.61436125 1.40474611 +H 10.34781360 8.13683840 6.59085240 -0.26677526 -0.51517886 -1.61897416 +H 12.44593600 11.36102460 7.78214840 0.48796781 0.72373699 -0.23788116 +H 12.47024620 9.99362960 8.78710280 1.63944363 -1.47104771 2.36044702 +N 10.99650340 10.10366440 12.23001180 -0.24677431 4.47864522 3.08699445 +O 11.48832160 9.81094460 7.11677760 -1.64163044 -2.69000582 -3.21815737 +O 9.90271080 10.01503940 9.35381500 -2.29459720 -2.82740077 0.37548477 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=5.0 energy=-146.94557402 stress="-0.0017702448676250213 -0.0001622557941646879 0.0004885696369786899 -0.0001622557941646879 -0.0009963605630463586 -0.00015494735522731705 0.0004885696369786899 -0.00015494735522731705 -0.0011172985716806686" free_energy=-146.94557402 pbc="T T T" +C 7.83339960 7.41660200 9.56608700 -0.55308897 2.87311673 -1.33996109 +C 9.04149280 8.35236440 9.32470400 -0.22687927 -0.82631112 0.73651399 +C 6.48345100 8.17366600 9.63232960 2.94237426 1.34949738 -0.10576865 +C 11.48205420 11.90368300 10.54792760 -5.04384187 -1.17764060 1.53137131 +C 11.16801620 10.64838780 11.43886500 3.77242995 0.69645030 -0.34464786 +C 10.62531000 11.86230000 9.30545480 -0.20211487 1.52827172 -0.53615484 +C 12.07759040 10.60969060 12.71173980 -0.23055435 4.02428890 -3.60663547 +H 7.79229620 6.72475760 8.77952980 -0.05163297 -1.35738790 -1.48259566 +H 7.98103260 6.88762240 10.43016860 0.44993424 -1.52913970 2.61376373 +H 9.03618160 9.11699240 10.10751620 0.21971319 0.13115517 0.25511046 +H 8.90499620 8.88444540 8.41590040 -0.26684190 0.68539248 -1.24286960 +H 6.52046560 8.89866440 10.44371540 -0.09024958 0.26493248 0.38062654 +H 6.32295560 8.74378320 8.72883960 -0.13841791 0.28387281 -0.63167865 +H 5.68962560 7.54793600 9.78217020 -2.30912110 -1.87952171 0.43683506 +H 10.41749540 7.08902800 8.56675440 0.24415788 -3.22232356 -3.78967497 +H 10.50249760 7.22158880 10.12058780 0.40576067 -0.59051318 0.94706014 +H 11.15015600 12.77172540 11.10078500 0.15697157 0.73155624 0.42177263 +H 12.45126360 11.98723140 10.30609320 3.95335619 0.16135545 -0.80069917 +H 11.42448680 9.78073540 10.84120980 -0.11600045 -0.61162038 -0.32762951 +H 10.17239900 10.58787920 11.71270320 -2.39510519 0.05713992 0.50987348 +H 10.84263180 11.00608500 8.72351800 0.49392966 -1.41287199 -0.88441382 +H 9.54324480 11.79725540 9.49400180 0.05752570 0.25035675 0.31293898 +H 13.11292460 10.69797580 12.42229320 0.72532980 -0.13268671 -0.24167601 +H 11.87616080 11.49151880 13.29521680 -0.22323159 0.56482621 0.68357318 +H 11.94297900 9.79505740 13.24427840 -0.72649402 -4.21476933 2.81485059 +H 11.59858620 13.12278420 8.26106240 12.53222303 1.16401337 -3.02103388 +N 10.35708980 7.70805300 9.26212560 -0.64020406 3.81602206 3.20274924 +O 10.80031240 13.04552680 8.45284840 -12.73992804 -1.62746179 3.50839986 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=5.0 energy=-147.35563881 stress="-0.0007497560096715151 0.00022897434355072572 -0.00026371726095280695 0.00022897434355072572 -0.0011756979258999809 -0.00014396979521822268 -0.00026371726095280695 -0.00014396979521822268 -0.0019922747333600338" free_energy=-147.35563881 pbc="T T T" +C 7.66651700 7.11080320 9.53561020 -1.09967989 3.98613944 -5.43660521 +C 8.84213140 8.09563060 9.21138120 -0.33282290 -2.11956421 2.05759391 +C 6.29242840 7.85802480 9.51366160 3.60956682 0.39817433 -1.96789960 +C 11.57696900 11.97014280 10.77059340 -0.22979622 -0.89615544 -0.62115639 +C 10.55618580 10.81415340 11.00631220 -0.35845286 3.10221153 -2.91864039 +C 11.52115960 12.61864000 9.36569360 2.47159988 -1.80285288 1.32155410 +C 10.55960960 10.21904880 12.31139920 -1.26641051 -0.14284020 1.50994852 +H 7.65288900 6.40248620 8.72374920 0.00662001 -0.84168056 -0.44505665 +H 7.81711140 6.65116640 10.38206240 0.85421621 -2.60789892 4.92016968 +H 8.79217960 8.88091980 9.93658100 0.23097044 0.79089388 0.84820359 +H 8.69247980 8.55980480 8.31159520 -0.64570592 1.20849715 -2.73930667 +H 6.28921540 8.56922100 10.25517740 -0.05567401 2.02259452 2.08201563 +H 6.10823180 8.38857540 8.57431060 0.12506359 -0.06912069 -0.27746494 +H 5.53355940 7.22879240 9.68561420 -3.13225198 -2.63992767 0.60819123 +H 10.25802740 6.84545640 8.53704640 0.40275301 -3.15916098 -3.31285207 +H 10.33332040 7.11062720 10.04847200 0.91707042 -1.51021687 3.17534675 +H 11.41410820 12.73544840 11.48278840 -0.24725011 1.17209092 1.12329039 +H 12.58626880 11.58494240 10.96737800 0.28254055 -0.07216052 -0.11530876 +H 10.74920600 10.13339580 10.21766800 0.30584369 -1.37736516 -0.90255004 +H 9.56625160 11.25031480 10.69176480 0.24945669 -0.28786188 0.54763072 +H 11.72041980 11.83662480 8.63713620 -0.10241940 -0.48115784 -0.56852909 +H 10.59647900 13.02818480 9.18330680 -2.49119129 1.10631610 -0.47016579 +H 11.49241500 9.79199820 12.54065060 1.58768805 -0.75687882 0.49198907 +H 10.32442060 10.95837400 13.07376760 -0.04485046 0.24672906 0.47067423 +H 9.80469900 9.44186220 12.38390200 -0.32675916 -0.45384449 0.14514500 +H 13.31485940 13.35884140 9.34584860 3.30654964 -1.35068591 0.58230754 +N 10.17137880 7.50640180 9.19680340 -0.91007789 4.52696090 0.49983992 +O 12.46447020 13.65854300 9.20569500 -3.10659640 2.00876522 -0.60836469 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=5.0 energy=-146.59740929 stress="-0.0011526430020417386 -0.0005963460255230308 -0.00022014720188831758 -0.0005963460255230308 -0.0022583573390262766 -5.106105590228321e-05 -0.00022014720188831758 -5.106105590228321e-05 -0.0024120223387546266" free_energy=-146.59740929 pbc="T T T" +C 8.06175220 7.36263120 9.69956580 -0.66597451 5.86656709 6.79717099 +C 9.21055480 8.42205320 9.63903440 0.29534553 -4.27737366 -0.06572248 +C 6.66243680 8.06374080 9.77455480 4.22280979 0.53004601 -2.49460604 +C 11.23415460 11.51164180 10.55560600 -2.49615981 1.59883753 -3.11490431 +C 10.13228980 12.60184280 10.67957620 0.42609928 -1.36704225 -0.08892264 +C 11.45170660 11.10869840 9.05396480 3.12181309 1.39470925 3.35566666 +C 9.96184200 13.12757720 12.07706880 -1.81959687 0.39877064 -2.71229398 +H 8.11734360 6.75597820 8.97565580 0.42586196 -4.84663321 -5.80278322 +H 8.19221360 6.83034560 10.66022960 0.04236976 -0.26181731 -0.19299483 +H 9.14265700 9.08262560 10.40090260 -0.40493789 2.19887747 2.92734412 +H 9.06687740 8.97723180 8.79149080 -0.02710507 1.53493963 -2.70803060 +H 6.59142480 8.71955680 10.55140640 -0.01118018 1.91948378 2.57704858 +H 6.52449040 8.65200460 8.88209400 -0.24285415 0.36356218 -0.76415163 +H 5.93195620 7.39795400 9.84358840 -3.44054110 -3.14207179 0.25034658 +H 10.63865100 7.24254640 8.91397060 0.55796427 -1.83985028 -2.10736769 +H 10.74598020 7.39999140 10.42894760 1.52382898 -4.09208450 7.20455925 +H 12.10055860 11.89511440 10.93256100 2.86679428 1.03179356 1.07324912 +H 10.98662800 10.67047220 11.10514740 -0.71317771 -2.05304763 1.29222837 +H 9.21279000 12.15723000 10.29788560 -0.55299210 -0.11376640 0.02433608 +H 10.34280980 13.40065740 9.99678080 0.36100785 0.82798608 -0.64093164 +H 10.57541920 10.93370620 8.59715160 -3.66065556 -0.72830907 -1.88056277 +H 11.97143480 11.91504740 8.56217160 0.02441409 0.87172926 -0.43999591 +H 9.75369100 12.36942720 12.71630820 -0.70556827 -2.66508868 2.27350964 +H 10.79562900 13.59619080 12.40391400 2.99134229 1.74781419 1.12813843 +H 9.13527920 13.80930020 12.12821160 -0.68882203 0.74120357 0.07313146 +H 11.88513280 9.26844680 9.21674400 -1.30768678 -2.38701754 0.78288654 +N 10.57380500 7.83710580 9.67156820 -2.28287120 6.01792771 -5.64771954 +O 12.33672920 10.04960160 8.97248620 2.16047207 0.72985439 -1.09862852 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=5.0 energy=-146.26290395 stress="-0.00041211053851872563 2.071304097761055e-05 -0.00048049343624525327 2.071304097761055e-05 -0.002408716891695141 0.0006638208960189067 -0.00048049343624525327 0.0006638208960189067 -0.0024228432493676793" free_energy=-146.26290395 pbc="T T T" +C 7.86172860 7.27630800 9.61155260 -0.60328499 3.85105482 -4.24327884 +C 9.08669460 8.23721480 9.47557240 -1.13603977 -0.68769293 0.12814989 +C 6.52599600 8.09588700 9.56642420 4.31726772 0.80395851 -0.50531411 +C 11.49040460 11.99607320 10.59265540 -3.11828444 -2.61436271 -3.05746901 +C 11.93977540 11.12776920 9.35497900 5.17751816 -1.19540709 8.10727765 +C 9.99612960 11.67135380 10.93923060 2.15628026 8.73074377 -2.62679993 +C 13.47229120 11.30692980 9.14875680 -2.22800284 0.83533011 1.26522025 +H 7.87095240 6.66069340 8.71516300 0.03781426 -0.63149221 -0.24052850 +H 7.92741420 6.70416700 10.42922480 0.29353174 -2.30395960 3.42659598 +H 9.02966720 8.93344520 10.28869400 -0.01846908 0.74962420 0.80331010 +H 9.02749940 8.84617820 8.57365180 -0.26507721 0.09440305 -0.40730543 +H 6.49275460 8.74694060 10.38318580 -0.13288138 1.27665953 1.65751170 +H 6.43640160 8.70406760 8.68762100 0.14105329 0.40116808 -0.88398246 +H 5.74979780 7.48688560 9.60683080 -3.88277877 -2.96604175 0.21158958 +H 10.50569040 7.01775140 8.80147040 0.64509722 -2.70687658 -3.89271139 +H 10.47824800 7.07510580 10.29408380 0.42178649 -1.53840108 2.94262743 +H 12.05134180 11.84327960 11.42149060 2.12460878 -0.72855570 2.71711372 +H 11.58239380 12.98390340 10.30639900 0.04667670 2.63032628 -0.55546749 +H 11.43700880 11.32003520 8.58170140 -4.11599602 1.77817571 -6.42973251 +H 11.78135840 10.08981800 9.64122480 -0.21679385 -0.53905868 -0.13153247 +H 9.41465480 11.79452860 10.04191140 -0.55138551 -0.15986123 -0.88774814 +H 9.89985980 10.80169360 11.27809340 -0.84361198 -7.43702676 3.10479339 +H 13.68379800 12.32284360 8.91582340 0.34164096 1.30864512 -0.22929660 +H 14.06397000 11.02991760 9.99761400 0.28575110 -0.29052392 0.87167392 +H 13.76634020 10.74520720 8.35155700 1.10079029 -1.81748865 -2.51712543 +H 9.56710300 13.44880760 11.64019680 0.50296431 4.40437055 -1.72838156 +N 10.36766920 7.61567420 9.50970940 0.17780043 3.64221317 1.01446968 +O 9.49372100 12.59930780 11.92020920 -0.65797589 -4.88992402 2.08634057 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=5.0 energy=-146.20978008 stress="-0.0015076811811133878 9.340341636322047e-05 -0.0012641539289149513 9.340341636322047e-05 -0.0012784233232521279 -0.0006984108277908034 -0.0012641539289149513 -0.0006984108277908034 -0.0023849318797899166" free_energy=-146.20978008 pbc="T T T" +C 7.83413720 7.47525000 9.57846860 -0.18726960 3.19515547 1.63762136 +C 9.03796420 8.46684340 9.43080180 0.15858095 -3.79783353 3.10305550 +C 6.50465520 8.28941040 9.66330920 0.41859961 -3.76947001 -3.57328223 +C 11.21303920 11.81594280 10.14444120 -4.60475621 1.24421637 2.54071810 +C 12.27790720 11.05038180 9.67547640 2.16160742 -1.93141103 -3.31261825 +C 10.74432460 11.44009340 11.62732040 -6.90442086 -0.78888258 -6.91599075 +C 12.78937580 11.48842620 8.27073740 2.30375390 -0.08091872 4.28045976 +H 7.85152080 6.80000840 8.79622960 -0.19400685 -1.58883732 -1.98309795 +H 7.93781920 6.91871340 10.49927060 0.26727181 -0.38432051 0.58401850 +H 9.01179580 9.12790180 10.25822880 -0.23361671 1.13825186 1.04017799 +H 8.96407080 9.00047000 8.58375880 -0.24991087 2.04815810 -3.38722691 +H 6.46000400 8.92181300 10.43546720 -0.03372558 2.57251501 3.25247564 +H 6.37297580 8.82390400 8.72753480 -0.09770668 0.47171222 -0.35866164 +H 5.65992860 7.58185660 9.70446880 -0.06613662 0.11789094 0.18504036 +H 10.44831140 7.20281380 8.80128960 0.61212600 -2.83555953 -3.68496541 +H 10.47088780 7.30917960 10.29542360 0.33478795 -1.81979544 3.59014574 +H 11.40223400 12.85481720 10.19324000 0.59119404 1.68591688 -0.04401247 +H 10.31046900 11.76147460 9.48119340 0.25632372 -0.23300694 0.27025900 +H 12.02444160 10.00415560 9.60680740 -0.41018095 -0.86714668 -0.06302087 +H 13.08078360 11.06246740 10.33790140 1.91057011 0.20907869 1.46342419 +H 10.46602920 10.38628080 11.57191200 0.14211258 -0.52384692 0.31606281 +H 11.43214760 11.59481800 12.25340160 5.44166493 1.45830250 5.30532892 +H 12.07744160 11.44359480 7.59591600 -3.84901633 -0.19888351 -3.52305815 +H 13.16588500 12.48027040 8.33245160 0.34805075 1.35454451 -0.00596186 +H 13.59947300 10.89236260 7.94816320 1.14780470 -1.02948346 -0.40471298 +H 8.90168980 12.09802400 11.46609140 -6.73693855 -1.21560629 -6.44094192 +N 10.35152980 7.81636380 9.50476100 -0.72348909 4.66474195 -0.40080552 +O 9.53398400 12.18580300 12.02934920 8.19672644 0.90451801 6.52956903 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=5.0 energy=-146.05669518 stress="-0.0007860650590264811 -0.00021196911475991 -0.0009018956594676082 -0.00021196911475991 -0.0017196597080690594 -0.0014455478003689518 -0.0009018956594676082 -0.0014455478003689518 -0.0021618190872555267" free_energy=-146.05669518 pbc="T T T" +C 7.99157860 7.41559860 9.53764140 -0.61114721 4.34772204 2.60029134 +C 9.08958580 8.53038600 9.45368620 1.07949760 -6.42899678 -4.19729499 +C 6.59092680 8.10464000 9.67617100 0.93904406 -4.32235393 -4.55559447 +C 11.40076340 11.36928220 10.31196280 -2.47005058 10.56586069 5.13361231 +C 11.12301040 12.58657640 9.36238020 3.92499794 -0.79356262 1.22052955 +C 10.33382660 11.42672920 11.47888480 1.30334243 -3.75834398 -1.97156205 +C 12.28263380 12.73360380 8.34390800 -3.76326905 -1.74430126 -0.81703899 +H 8.04896400 6.75995640 8.76606940 0.10293909 -1.99743508 -2.71228004 +H 8.16710580 6.89774680 10.44162620 0.31855900 -1.03576129 1.32042807 +H 9.04290920 9.15348520 10.19023700 -0.12760648 3.70473102 4.86956180 +H 8.91850100 9.04091560 8.56921200 -0.49876122 1.47584065 -2.08135208 +H 6.51278640 8.72443260 10.42962680 -0.20639363 3.31319952 4.17231719 +H 6.37854640 8.62170740 8.74523680 -0.18147682 0.42807987 -0.37134171 +H 5.82841200 7.32248560 9.75443900 -0.25704883 -0.04772379 0.15752955 +H 10.54865880 7.30565580 8.67719500 0.20123582 -4.37821905 -4.26691797 +H 10.71691740 7.59431800 10.21317100 0.49742336 -0.39599429 0.56536212 +H 11.41131000 10.56146440 9.88176180 -0.15399465 -8.83885116 -4.72224236 +H 12.31715860 11.57167680 10.78035040 1.89045597 0.09555668 0.73034147 +H 11.02747080 13.51826540 9.90159140 -0.03304018 0.46896634 0.63092686 +H 10.23707160 12.42132640 8.90588600 -3.13034286 -0.53031840 -1.92237126 +H 10.35684140 12.28639160 12.05777320 0.32267570 2.02043071 1.26870766 +H 9.35835000 11.33106960 11.01907460 -0.65883861 -0.05325203 -0.01541738 +H 13.16945040 12.94754100 8.77144800 3.21240433 0.77464773 1.70186024 +H 12.36565920 11.80013300 7.77535400 0.18269319 -0.17544177 -0.06717898 +H 12.02812320 13.48161500 7.63986960 -0.16739660 1.16317089 -1.01586140 +H 11.33041060 10.18173300 12.62568260 4.42925184 -0.02283594 1.62563888 +N 10.48128580 7.96627680 9.30993300 -1.23463692 5.37693875 4.51950801 +O 10.49171700 10.21449500 12.30326320 -4.91051670 0.78824647 -1.80016139 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=5.0 energy=-146.71810712 stress="-0.001861570853849274 0.0003460145234944125 -8.589813895254664e-05 0.0003460145234944125 -0.0011554689014720643 -0.00011535096543083949 -8.589813895254664e-05 -0.00011535096543083949 -0.0022243790564241894" free_energy=-146.71810712 pbc="T T T" +C 7.34909340 7.07906700 9.67404140 -0.79204943 0.15299506 0.56952800 +C 8.63060240 7.77210360 9.58703040 2.44112710 1.34241275 -0.48290565 +C 6.17859120 8.04575840 9.72898400 -0.09546103 -4.52796125 -2.69455310 +C 11.80226040 12.10108340 9.86311840 0.74948317 -1.77680706 6.81529691 +C 11.63205560 13.14419540 11.05200240 4.97702906 -1.08443427 -1.66090449 +C 11.07946440 10.79087540 10.24896360 2.12543731 1.46305751 -0.95226115 +C 12.49914940 14.40723300 10.73713740 -4.84355449 -2.31156214 1.64759698 +H 7.29584440 6.40384600 8.85529060 -0.35971122 -0.81810646 -1.12441222 +H 7.37589180 6.45690220 10.54837640 -0.13106382 -0.60568964 0.89048832 +H 8.77356760 8.48523780 10.39886400 -0.31257875 0.37436209 0.57863953 +H 8.70212900 8.41544040 8.69442120 -0.34944655 0.03235660 -0.20887592 +H 6.21323900 8.64012960 10.50095340 0.26754414 3.37778768 4.51378892 +H 6.15903800 8.61031740 8.86396820 -0.06506115 1.51798948 -2.13740316 +H 5.24878960 7.49112360 9.75005140 -0.54592283 -0.25533165 0.11418260 +H 10.41560200 7.01302140 8.81875080 1.94695786 0.41397797 -3.15664848 +H 10.36509040 6.85846100 10.36699080 0.52426284 -0.08937345 1.60083031 +H 11.48370280 12.46741140 9.01292240 -1.86896158 1.91276192 -4.62210811 +H 12.84509600 11.85204280 9.79985060 0.90963111 -0.07742375 -0.27062621 +H 12.03933340 12.70788100 11.98498840 -0.26280628 -0.13713605 -0.14265430 +H 10.65718120 13.35688380 11.18111860 -3.65820500 1.01597954 0.52722750 +H 11.42596160 10.39296360 11.17095160 0.64935675 -0.21491881 1.48353748 +H 10.07347900 10.97837040 10.33878860 -3.07729578 0.56566027 0.32344140 +H 13.45026660 14.22188520 10.63903380 5.45532671 -1.37388017 -0.50459455 +H 12.14969900 14.83407680 9.89209780 -1.18026314 1.56201725 -3.23154994 +H 12.35918420 15.09351560 11.48207520 -0.25359345 2.09744157 2.29966716 +H 10.96879860 9.07633980 9.39814600 -1.38284324 -3.01873168 0.64961061 +N 9.82010060 6.92189580 9.55090820 -2.51562937 -0.88664127 1.53164279 +O 11.33600500 9.90068000 9.23076860 1.64829102 1.34919796 -2.35598121 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=5.0 energy=-146.47842159 stress="-0.0005822510002263042 -0.00047518739826564823 -0.00038347784633957385 -0.00047518739826564823 -0.0011864812875941324 -1.4725842141061406e-05 -0.00038347784633957385 -1.4725842141061406e-05 -0.003424156549769572" free_energy=-146.47842159 pbc="T T T" +C 7.49846320 7.38629160 9.64408000 3.16525718 -1.76750925 -0.96502671 +C 8.93287600 8.06834820 9.50030460 -2.66476422 1.02493059 -0.86681099 +C 6.33650740 8.27178180 9.74848720 1.11562629 -1.34340622 -2.20404619 +C 11.67814620 11.90271460 10.28346480 -2.66970343 -0.17891196 0.02144495 +C 11.70033980 10.39304980 10.27311460 4.59885371 1.84295416 2.32550140 +C 10.28952280 12.46404020 10.75214080 3.38742352 2.90791065 -5.11978516 +C 13.11070300 9.83635280 9.90695260 -2.26950292 1.25239282 -0.38040613 +H 7.47738400 6.64283900 8.80974580 -0.51675740 0.41553830 -0.01383297 +H 7.61762520 6.73292780 10.48561460 -0.17176695 -0.57581866 1.16738637 +H 8.95899820 8.76317260 10.29475960 0.35116518 1.10648476 1.42523834 +H 8.82496000 8.73169580 8.61215260 0.45449450 -0.27678964 -0.05103758 +H 6.40138900 8.89758580 10.52990520 0.14130109 2.49254912 3.10500738 +H 6.27071140 8.81273120 8.85420820 -0.24819091 1.38661876 -1.57688997 +H 5.47984140 7.70172860 9.78751260 -2.35089349 -1.34118252 0.38847189 +H 10.08495860 6.74509620 8.71047060 0.26093932 -2.77926074 -3.59328429 +H 10.22133840 6.77237840 10.23292040 0.59213133 -2.57979701 3.88817304 +H 12.38617220 12.35966200 10.88498540 1.89098930 0.64210260 1.67455443 +H 11.88417920 12.29001660 9.31780180 0.08068399 0.45691411 -1.54764449 +H 11.00948200 10.02204860 9.67075660 -3.26927280 -1.82549084 -2.88593641 +H 11.50540740 10.09099020 11.27493880 -0.49955642 -0.68204876 1.19467558 +H 9.57327320 12.05324620 10.13320840 -2.02749228 -1.18890736 -1.48969860 +H 10.09999000 12.21319580 11.68247640 -0.92267553 -0.74312987 5.01500398 +H 13.38104860 10.21057600 8.94870340 0.35563473 0.28978587 -1.30013085 +H 13.85563400 10.15761260 10.56158840 1.34868112 0.65142754 1.53662017 +H 13.08969920 8.79492460 9.87881620 0.00364065 -2.10843550 -0.10084318 +H 10.38651320 14.19572260 9.77511980 1.78107372 1.98673210 -7.93109203 +N 10.12231560 7.30240900 9.46677820 -0.14010213 4.23500141 -0.71075209 +O 10.21013440 13.93593800 10.57597560 -1.77721717 -3.30065446 8.99514011 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-butanol perturbation=5.0 energy=-145.37688885 stress="-0.0007537866639178463 -0.0005798460094469006 0.0004538234365428084 -0.0005798460094469006 -0.0028217905824531177 -0.0011895222257383724 0.0004538234365428084 -0.0011895222257383724 -0.0032569420451251164" free_energy=-145.37688885 pbc="T T T" +C 7.99766740 7.55153300 9.58881840 -1.28118410 4.13059262 3.01659411 +C 9.08897960 8.57584520 9.53151920 2.18192407 -1.96591540 -2.58448313 +C 6.62044660 8.28005660 9.68831520 3.41766914 -1.65191065 -0.97271965 +C 11.44568520 11.35926260 10.20407760 -1.35038516 4.98551284 2.56265610 +C 11.00852280 11.37346260 11.74345400 6.04340599 -0.58843797 -1.71574474 +C 10.39215880 12.09630840 9.31088580 1.36480315 -1.42720208 3.68037100 +C 12.08813480 10.60275220 12.63142520 -0.35878736 0.25345255 -6.60651856 +H 8.04959660 6.91525900 8.82526840 0.08136157 -2.74447307 -3.43020908 +H 8.14254000 7.03728460 10.49344340 0.17109274 -1.29449754 1.49304761 +H 9.08429800 9.25785660 10.29962920 -0.08742598 1.50214642 2.41273940 +H 8.98646600 9.19605040 8.66281000 -0.32184349 0.54668933 -1.03234978 +H 6.53477640 8.90312180 10.48439480 0.07350345 2.04483077 2.74706523 +H 6.46776580 8.82394460 8.83526640 -0.46744827 1.69520409 -2.52462714 +H 5.87778340 7.60363180 9.75013400 -2.86330355 -2.62216703 0.24419709 +H 10.58742980 7.44366580 8.80644500 1.32510191 -9.39222070 -10.38656761 +H 10.70158640 7.63871780 10.27741760 1.12282946 -1.53577978 3.11453395 +H 12.36657820 11.94499220 10.11048680 0.40281859 -0.18610737 -0.00284060 +H 11.58250860 10.41570460 9.89358900 0.48930848 -3.80291095 -1.30353883 +H 10.12598780 10.94461000 11.83165020 -4.50731627 -2.17393040 0.53949792 +H 10.98156020 12.34482920 12.10433500 -0.31030983 2.32043093 0.61088603 +H 9.46491320 11.71514800 9.60202020 -2.38209245 -1.02879944 0.53930608 +H 10.32576060 13.11389260 9.53800660 0.24059281 2.12332457 0.54761464 +H 12.23142200 9.62456440 12.15385520 -0.03404785 -0.30147139 0.28258641 +H 13.02789020 11.08251560 12.55051420 1.22978329 0.82701952 0.03031143 +H 11.80339520 10.52477700 13.55627560 -1.65191834 -0.57047052 5.56060166 +H 10.84607940 11.10370000 7.82443080 0.99099078 -4.08393579 -1.06898920 +N 10.49929860 8.00777180 9.42435300 -3.35878612 11.29857586 7.87410945 +O 10.63279760 11.95866100 8.02349960 -0.16033667 3.64245056 -3.62752979 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=5.0 energy=-130.62191219 stress="-0.001005612127329327 -0.000359814081990629 -0.00034061088703660604 -0.000359814081990629 -0.0016781328319829644 0.00042538798229354365 -0.00034061088703660604 0.00042538798229354365 -0.001630692675252898" free_energy=-130.62191219 pbc="T T T" +C 6.80140940 8.61736080 9.99574220 -0.55804124 1.25008960 -1.79412865 +C 8.04213100 9.52935480 9.90275880 -2.43073860 -0.61149861 -0.76816132 +C 5.41984340 9.34139460 10.05505160 3.21613223 -1.57273430 -4.24860528 +C 11.98198660 11.39435720 9.84709760 -1.83907263 -3.98829603 4.99607597 +C 13.14516340 10.51862420 10.17581340 0.76980431 -0.90925399 -1.30204869 +C 11.41602260 12.00827920 11.16610000 2.49421254 -0.38622227 -2.23055706 +H 6.83283700 7.91307340 9.15450520 -0.16174073 -0.08079974 -0.28001293 +H 6.88531100 8.03487540 10.83718620 0.32084811 -1.70245982 2.47669160 +H 7.94521120 10.19283460 10.68770520 0.13302923 1.72224309 2.25867980 +H 7.86091140 10.15773020 9.05733200 0.28536400 0.60864406 -1.23816754 +H 5.33748360 9.94519940 10.83050280 -0.35934652 3.02133332 3.84625466 +H 5.29048280 9.89327980 9.12415240 -0.05676634 0.49526540 -0.21982863 +H 4.66712140 8.64721320 10.04733660 -2.14919755 -2.03339495 0.23007648 +H 9.33981060 8.26941780 9.11772000 0.32373914 -0.20997874 -0.14345397 +H 9.45923840 8.44872980 10.67928980 0.96400987 -2.59276080 4.25986280 +H 12.21443040 12.05345300 9.16640120 1.23220833 3.85717976 -3.75818852 +H 11.21383720 10.71060640 9.49861560 -0.57413231 -0.12105901 -0.53253316 +H 13.98237140 11.07011560 10.51816040 1.18229033 0.99420654 0.37078846 +H 12.97371940 9.80292060 10.96364720 -0.68780909 -0.54296375 0.65404260 +H 12.11572980 12.68711120 11.57759840 1.06320273 0.95453543 0.67643798 +H 10.58196200 12.54211820 10.94622580 -2.88885227 1.79980511 -0.67804473 +H 11.17702860 11.31219680 11.89001980 -0.48542050 -1.94591076 1.57235920 +H 12.99471520 9.30557980 8.68117820 -3.72154798 -2.64591621 -1.91484290 +N 9.30692460 8.92765100 9.89423220 0.50685979 1.69074610 -4.37265671 +O 13.67396780 9.78162060 9.02317460 3.42096516 2.94920057 2.13996052 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=5.0 energy=-130.1533632 stress="-0.0009029247594922839 -0.0003313109011258393 -0.00022236115879790524 -0.0003313109011258393 -0.0016619100200516422 -0.001096407422998642 -0.00022236115879790524 -0.001096407422998642 -0.0015287191363315643" free_energy=-130.1533632 pbc="T T T" +C 6.84856320 8.60041660 9.91219280 -1.09998469 4.09786620 3.05171428 +C 7.96824540 9.70651240 9.94570820 -0.72879234 -7.75344509 -7.37330091 +C 5.44187600 9.31458480 10.03702760 2.18902678 -3.28662889 -3.86917408 +C 13.00854400 10.73460840 9.42910880 -1.93284071 1.83442623 0.19953620 +C 12.19940380 11.00666300 10.72210780 2.39119258 -3.16255075 -0.62280462 +C 12.45772280 11.61389960 8.26537980 4.06252859 -1.22546331 0.87405601 +H 6.91868980 7.95554540 9.11331900 0.20412453 -1.36740791 -2.22750126 +H 6.97125540 8.04881260 10.81854040 0.22584939 -0.93796717 0.90674345 +H 7.92889880 10.28009000 10.66811220 -0.66691237 5.62793854 7.41045721 +H 7.86485420 10.23128980 9.04767160 -0.54122232 1.55830199 -1.58987508 +H 5.33026060 9.90622500 10.82498680 -0.24995729 2.64118304 3.66248257 +H 5.28511460 9.85108600 9.12716120 -0.23000679 0.90163711 -0.84360570 +H 4.70614720 8.55951920 10.02413160 -1.33770670 -1.07840155 0.25721992 +H 9.41173940 8.47846500 9.11115520 -0.26084830 -0.66642843 -1.63092322 +H 9.50358340 8.57211220 10.65196200 -0.00496089 0.16826985 0.48634209 +H 14.04417760 10.88206480 9.62603300 1.19358799 0.33489869 0.04613544 +H 12.87101200 9.73033120 9.15158120 -0.20790623 -1.83710972 -0.32276662 +H 12.37437600 11.96794860 11.08262320 0.52774519 1.77386317 1.04558734 +H 11.19740340 10.87718440 10.51096700 -2.64102011 -0.14962151 -0.55683836 +H 12.59583880 12.61439120 8.52349040 0.02830012 2.17366994 0.48222105 +H 13.09495960 11.46114520 7.38952940 -0.07692822 -0.13184311 -0.35376025 +H 11.48828820 11.43145720 8.04252840 -3.33376590 -0.75890188 -0.69252164 +H 12.41363600 9.19353160 11.47236600 -1.16129098 -5.34894458 -2.19045535 +N 9.25387780 9.13069600 9.83576260 2.52712766 0.09704423 1.75044096 +O 12.56501020 10.01993560 11.75010560 1.12466101 6.49561490 2.10059057 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=5.0 energy=-130.1435006 stress="-0.0005196041242845728 -0.0005653077621041267 -0.00038902249721306135 -0.0005653077621041267 -0.001601349605712584 -0.0002445018263993882 -0.00038902249721306135 -0.0002445018263993882 -0.00242701207190153" free_energy=-130.1435006 pbc="T T T" +C 6.80863640 8.57641720 9.93913520 -0.94952091 4.14261154 1.56672916 +C 8.00308580 9.61717860 9.91782060 -0.24004399 -6.78230765 -5.56764736 +C 5.37698500 9.25751960 10.01208200 6.26565118 2.51580737 -1.82427455 +C 12.01709460 11.33551620 10.01062760 -1.02074676 0.86730988 0.96109350 +C 13.13813480 10.34390500 10.10167520 -2.18452165 0.30717482 3.70468116 +C 11.25244060 11.64838180 11.34800020 1.97136141 2.81902364 -4.14110535 +H 6.83722700 7.92620100 9.15865560 0.37073677 -1.92375048 -2.69865106 +H 6.92603760 8.03957620 10.81340120 0.29411949 -1.61828186 2.18592654 +H 7.99417400 10.21981660 10.65246540 -0.04218159 4.37892545 5.77357539 +H 7.86476380 10.15282920 9.02887040 -0.15996501 1.36430187 -1.58038624 +H 5.39845660 9.94040380 10.79313340 -0.24501348 1.27582736 2.04653714 +H 5.30756280 9.89034920 9.14301260 -0.46923431 0.25123808 -0.86598341 +H 4.65331800 8.62135960 10.07532360 -4.59107909 -3.98145382 0.38029146 +H 9.35855180 8.30101860 9.01241060 -0.19492875 -0.16500824 -0.39332520 +H 9.50958020 8.44626540 10.58529200 0.67538046 -1.53018814 2.39316071 +H 12.35975760 12.25583500 9.56444340 0.46240974 0.77145869 -0.17185203 +H 11.26882120 10.98708860 9.34416100 -0.97596035 -0.77679334 -1.05055366 +H 13.84080300 10.74905600 10.80348720 1.01622490 0.30264439 0.58936274 +H 12.70854100 9.46380240 10.63670880 0.11572445 -0.31987148 -0.16164925 +H 11.91387820 12.10715600 11.99138980 1.69696867 1.05405549 1.91327778 +H 10.46702980 12.36311860 11.18834680 -0.71378436 0.44154631 -0.35100850 +H 10.88806580 10.83323540 11.74610320 -2.04399593 -4.53969885 2.20030423 +H 13.14863000 9.76804660 8.35245440 -2.23101637 -1.16463209 -2.54899224 +N 9.32736180 8.95370840 9.78476500 -0.68635632 2.07073912 -1.43090335 +O 13.75991680 10.06037660 8.96609700 3.87977180 0.23932194 -0.92860759 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=5.0 energy=-130.6904505 stress="-0.00017682982407928047 -0.000513208087875751 0.00010662731423124758 -0.000513208087875751 -0.0015218595617644904 0.0008957391097639465 0.00010662731423124758 0.0008957391097639465 -0.0019268636740302134" free_energy=-130.6904505 pbc="T T T" +C 6.79854800 8.62673900 10.00149180 -0.56759477 2.37793410 -2.88121455 +C 7.87363540 9.76151020 9.92345520 1.30261442 -5.34914572 5.70979152 +C 5.36176820 9.20515540 9.96189900 3.96683995 2.27134693 1.20504098 +C 13.05002700 10.76479880 10.65168420 1.65389367 -1.41241156 0.33156739 +C 12.23703040 10.97487140 9.41449760 -1.67045296 -2.55630548 2.88052964 +C 14.44834260 10.10094780 10.34832900 -2.50310550 -1.11261101 2.58192845 +H 6.94041920 7.98377660 9.12249780 0.01262962 -0.20680901 -0.14615380 +H 6.91290580 8.03314920 10.83124600 0.55145318 -1.45507163 2.37456241 +H 7.75564240 10.35402820 10.81218440 -0.23906158 0.84483204 0.53074255 +H 7.79767040 10.31586780 9.12425520 -0.21790756 2.99181690 -4.58259669 +H 5.21662340 9.86538940 10.81812060 -0.13969396 0.12625323 0.36698471 +H 5.24476960 9.81107660 9.11359600 -0.28166153 0.98837688 -1.59265895 +H 4.67113980 8.49695960 9.96731720 -3.30284816 -3.39112369 0.05290741 +H 9.45850420 8.64461100 9.26303720 0.52771581 -0.94263574 -1.05407546 +H 9.42926460 8.70210860 10.80594160 1.05818580 -5.00643219 7.79491255 +H 13.23381900 11.68923220 11.12890600 0.19509908 1.57540588 0.63160128 +H 12.51784200 10.17302100 11.42261160 -0.08084923 -0.12026780 -0.39623112 +H 12.69507260 11.60090360 8.78237320 1.88138436 2.67913423 -2.66910661 +H 12.12791860 10.01796580 8.94960860 0.03655396 -1.17538622 -0.90965214 +H 14.97425960 10.62664200 9.64557280 1.56683641 1.49060937 -2.00269721 +H 15.03680420 9.98997260 11.27308120 0.04004583 0.21069987 -0.07123656 +H 14.26153040 9.08870400 10.00769840 0.07364508 -0.51463246 -0.42255175 +H 10.37754860 10.75894540 9.90102560 -1.48212669 -2.21646376 0.52007890 +N 9.29134480 9.18020740 10.07808420 -2.72110511 6.76210292 -7.80907414 +O 10.97272500 11.46129460 9.72735960 0.33950989 3.14078391 -0.44339879 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=5.0 energy=-130.13282407 stress="-0.0012328113419940875 -0.0005200819929477779 -0.0005723765458155911 -0.0005200819929477779 -0.00117742140005642 -0.0003725471226149601 -0.0005723765458155911 -0.0003725471226149601 -0.0025824779717070257" free_energy=-130.13282407 pbc="T T T" +C 6.78476640 8.63152140 9.92727160 1.51238708 0.23444589 -1.47556666 +C 8.11280920 9.47043460 10.03017820 -0.32641687 -5.38827264 2.05378626 +C 5.50872380 9.41703700 9.95678100 4.86213844 3.01575545 -0.66254397 +C 12.18392140 11.69757340 9.76871980 8.71349187 0.43705615 4.44699501 +C 12.69281340 10.39574180 10.47422480 -3.50344835 0.47565317 -4.74797013 +C 13.40374740 12.40675620 9.09295440 -2.77310308 -1.80358481 -0.40944630 +H 6.87249400 8.03630360 8.99624080 -0.17012691 0.07947447 -0.02256879 +H 6.80594000 7.91111400 10.70143720 0.00856309 -1.04198670 1.26915835 +H 8.08707200 9.95107300 10.95389360 0.20820732 1.10579343 1.91131406 +H 8.14478480 10.14774260 9.31992980 0.26119633 3.54387042 -3.81750313 +H 5.48158100 9.98705920 10.83818720 -0.28229453 0.92343986 1.67887322 +H 5.53992180 10.15488080 9.15886580 -0.25104565 0.26460309 -0.50350787 +H 4.71582700 8.86510420 9.88086440 -4.85882987 -3.36423368 -0.49208997 +H 9.45039360 8.22737560 9.16010280 0.60858141 -3.22052467 -6.23156630 +H 9.35069740 7.94839440 10.70280920 0.00596464 -0.59264688 0.42486979 +H 11.48244900 11.54364540 9.16926960 -6.16133186 -1.61596056 -5.40141218 +H 11.87448820 12.32148200 10.53842880 -0.99826190 1.40940460 1.71248215 +H 13.00116420 9.71056920 9.68302760 0.55531240 -0.38819006 -0.58024145 +H 13.46218340 10.55663160 11.07265080 3.85724419 1.10484683 2.82529631 +H 13.79329140 11.78872800 8.32418560 0.61832913 -0.85727200 -1.04248789 +H 13.07902960 13.28505520 8.63753780 -0.58491889 1.93751521 -0.97109542 +H 14.16208320 12.63536780 9.74006980 2.06963795 0.55866027 2.07808222 +H 10.94274580 9.51793080 10.72500160 -0.79078813 -0.32116205 -1.00598898 +N 9.37452780 8.63327980 9.96753980 -1.50768127 4.47855383 5.93911119 +O 11.71345540 9.82910400 11.20973700 -1.07280655 -0.97523861 3.02402046 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=5.0 energy=-129.8827159 stress="-0.0007695280245597254 0.0005992063094271311 -0.00046520758718089015 0.0005992063094271311 -0.0009413486193843731 0.00024096548719280877 -0.00046520758718089015 0.00024096548719280877 -0.0028563123819113963" free_energy=-129.8827159 pbc="T T T" +C 6.59551460 8.66541540 9.97763260 0.18684387 1.14384222 0.48974791 +C 7.70774500 9.73438900 9.88783660 1.19938320 -4.23803302 2.19576307 +C 5.20583600 9.30036420 10.04481480 0.56843760 -3.82471853 -2.30253002 +C 12.43308500 10.10597120 10.31061780 1.14821385 1.60804813 0.19364610 +C 13.15149180 11.38399900 9.76171540 -5.87788646 -0.41469158 1.70176777 +C 12.45905900 8.98023340 9.31856940 4.65457450 -2.86184304 8.83754342 +H 6.70845140 8.00927700 9.14342760 -0.14158853 -0.72607649 -1.03691985 +H 6.76179280 8.04862620 10.85268480 0.16367690 -0.29154764 0.59433553 +H 7.62631180 10.33539780 10.72052980 -0.31408164 1.76920695 2.15146896 +H 7.57334500 10.31089080 9.07889500 -0.30889833 2.21509800 -3.37756734 +H 5.08343740 9.89991460 10.83669100 -0.46398840 2.40029996 3.27287358 +H 5.03242000 9.83244820 9.15747300 -0.34806188 1.17624054 -1.51465479 +H 4.43559360 8.50561220 10.04724020 0.04449113 0.15249574 0.22725296 +H 9.22045720 8.67252400 9.12567140 0.71108506 -1.59422463 -2.41779410 +H 9.26538520 8.68764180 10.62432940 1.65181707 -5.66353464 8.17009759 +H 12.89546400 9.91527020 11.29295460 0.13337500 -0.50757964 -0.11950301 +H 11.42162520 10.37883740 10.53695620 -1.07385307 0.27155789 0.07163181 +H 14.09587660 11.21852620 9.60713300 5.74655763 -1.03457007 -0.85083862 +H 12.68493620 11.62484920 8.84207300 -0.61548234 0.31244798 -1.66178716 +H 13.50530860 8.68907940 9.17226240 0.18151759 -0.07890111 -0.42953446 +H 12.01395080 8.10074540 9.82014400 -0.16201075 -0.01948334 -0.38264869 +H 12.03326320 9.17680700 8.52543500 -4.37291863 1.97587440 -8.15944571 +H 12.15588400 12.70659500 10.84531660 -0.50619188 -0.11464330 -0.06443373 +N 9.10331000 9.19257980 9.92818560 -3.01347783 7.48517523 -6.46087619 +O 13.06598500 12.49000200 10.61837460 0.80846634 0.85955998 0.87240495 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=5.0 energy=-131.04643023 stress="-0.0007422789251575628 -8.332040192506596e-05 0.00023848953045464387 -8.332040192506596e-05 -0.0010730912482929175 -0.0003056227781900237 0.00023848953045464387 -0.0003056227781900237 -0.001317759192457691" free_energy=-131.04643023 pbc="T T T" +C 6.58542980 8.61086420 10.03795280 -0.73929344 1.99152244 -3.18024276 +C 7.67747720 9.63558200 9.96259520 1.63333705 -0.11146323 -0.41549391 +C 5.21389440 9.27185520 10.00180700 1.82402818 0.90390009 -1.04073957 +C 12.25105680 10.42856380 9.61014060 2.01602378 -0.50562989 0.02094959 +C 13.33034260 11.14648000 10.45862300 0.03379961 -0.34916517 -5.06673534 +C 12.56224840 8.92161340 9.48874400 -3.93064700 2.42797272 3.23125937 +H 6.68302340 7.97708520 9.15455580 0.00674161 -0.45129462 -0.23924724 +H 6.70004580 8.03017940 10.86066140 0.34071481 -2.00835062 2.87283593 +H 7.62570020 10.30558780 10.79455880 -0.11560629 0.66550937 0.99581906 +H 7.59599700 10.29199160 9.09367700 -0.31968915 0.03458302 -0.41191985 +H 5.07547500 9.90884320 10.82614480 -0.15990523 1.14117454 1.47025060 +H 5.04734280 9.88388440 9.10771560 0.22115073 0.05401713 -0.21918081 +H 4.45807100 8.58478000 10.02710780 -2.24420968 -2.15474208 0.06824153 +H 9.19055720 8.56539000 9.19608280 0.73594310 -3.28232696 -4.38021232 +H 9.23492120 8.57311320 10.75427280 0.30965161 -0.55951528 0.82042008 +H 11.30668700 10.62043040 10.04570920 -1.39217680 -0.06670616 0.64676960 +H 12.20728100 10.86987280 8.61090320 0.20040527 0.27216780 -0.33569336 +H 13.38992460 10.77104320 11.39298720 0.18398561 -1.49483154 3.43190037 +H 14.30717140 11.01405680 9.93782620 0.10132537 -0.40610326 0.22414082 +H 12.44382680 8.49300400 10.48416260 0.35649563 -0.28831589 0.40264869 +H 11.78932440 8.48602680 8.95138400 -1.52261044 -1.12085661 -1.51834532 +H 13.44375620 8.71636400 9.10550940 4.55132771 -0.99574902 -1.95580645 +H 12.89316160 12.94466820 9.71357200 0.27581573 -0.87134523 0.76507062 +N 9.08044800 9.11942560 9.93059780 -1.56183144 3.76320229 3.66822507 +O 13.08685380 12.48125500 10.57263080 -0.80477631 3.41234617 0.14508557 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=5.0 energy=-129.34583739 stress="-0.002186867249536138 0.00035238918273447826 0.00018433276092403209 0.00035238918273447826 -0.0009219374448632574 0.00041514798141785496 0.00018433276092403209 0.00041514798141785496 -0.0020905865037073946" free_energy=-129.34583739 pbc="T T T" +C 6.68040320 8.58932840 10.07424060 -0.84062670 4.68114221 -4.85902883 +C 7.93043200 9.57388360 9.79431580 0.03285002 -6.08527345 5.68958487 +C 5.31751920 9.39484460 10.01907180 7.46932646 3.46826207 0.45996181 +C 12.78041100 11.53251740 9.64417920 1.67968756 1.37958559 -0.04956064 +C 12.67476160 10.23505380 10.36331500 -5.94862544 1.09664598 -2.05859541 +C 13.61707100 12.59186020 10.44595100 -4.25165732 0.99235017 -2.75525374 +H 6.66151160 7.96780660 9.20369900 0.01729023 -1.13144031 -0.64331453 +H 6.74781480 8.04689220 10.90843580 0.63179039 -2.10936561 3.59258761 +H 7.94644680 10.18794160 10.63957240 0.06525037 1.69680968 1.38254128 +H 7.86744020 10.10534300 8.97338880 -0.25548858 2.47322382 -4.52642862 +H 5.35204200 10.12215720 10.81584740 -0.24191895 0.42353902 0.73907914 +H 5.25014800 9.98575620 9.14459640 -0.04646960 0.55879261 -1.44648955 +H 4.56734380 8.83613200 10.10900360 -6.40998676 -4.75580878 0.78273591 +H 9.22112420 8.19819040 9.14364400 0.41586483 -2.47177513 -3.09353981 +H 9.26924460 8.24768020 10.65746340 0.12136654 -3.38955791 5.48221770 +H 13.26673940 11.39959920 8.68005940 0.29259807 -0.31733709 -0.42905721 +H 11.83314240 11.95628920 9.39454060 -1.18929039 0.29884994 -0.00816056 +H 13.55960620 9.88959940 10.57705920 5.10426881 -2.40296908 1.06710675 +H 12.13945460 10.40222840 11.27645220 -0.45775869 0.12845693 1.17632867 +H 14.51838340 12.25777520 10.66893920 4.48421763 -1.66232892 1.10184807 +H 13.70686940 13.53927820 9.88701460 0.05136016 -0.18568749 -0.11384816 +H 13.09170040 12.83752520 11.32103040 -0.77805106 0.38370486 1.69921970 +H 11.07825900 9.32892640 9.68679720 -9.93896565 1.15030780 1.43422451 +N 9.20039520 8.76154860 9.90598600 -1.12475881 6.62444698 -3.54980037 +O 11.91907980 9.25272800 9.58990040 11.11772688 -0.84457389 -1.07435860 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=5.0 energy=-129.68785147 stress="-0.0012423351484221084 -0.00039188784298106266 -0.0006696909791782178 -0.00039188784298106266 -0.0014030109232761063 -0.0002348590942564826 -0.0006696909791782178 -0.0002348590942564826 -0.0026047035113496023" free_energy=-129.68785147 pbc="T T T" +C 6.77826420 8.59542020 9.98454760 -0.87040477 4.93873879 -2.27490743 +C 7.92447500 9.64793180 9.88919200 0.90134124 -6.42487885 -3.25907938 +C 5.39846820 9.32891200 9.92795280 2.22713997 -3.65854839 3.18675944 +C 12.06374000 10.97436220 10.67357840 1.29923604 2.09266374 -2.71716852 +C 13.21585100 10.75617160 9.62888220 -8.43379871 -1.59679143 -3.32983208 +C 12.19150660 10.12717920 11.80295380 0.52419269 -1.28634302 1.12176551 +H 6.81346200 7.95064380 9.17754360 0.38797349 -1.52590859 -2.09380790 +H 6.91522320 8.04822360 10.80214300 0.25850000 -2.38701086 3.93780035 +H 7.91877880 10.25705280 10.64928760 0.20164654 3.41403695 4.48552750 +H 7.78790800 10.16999080 9.02138280 -0.58887918 1.85948293 -2.47153056 +H 5.32881880 9.90204780 10.79238180 -0.20427684 1.66979003 1.72520169 +H 5.24683760 9.87443760 9.11830660 -0.56161929 2.52657400 -3.95574587 +H 4.63869320 8.60507440 10.06133380 -1.25273842 -1.01868084 -0.20003080 +H 9.32618940 8.38622120 9.03044740 -0.08409864 -3.78113370 -4.46446148 +H 9.48502860 8.53281640 10.56495440 0.54393634 -0.63643745 0.99028028 +H 12.08365880 12.03763680 10.93519040 0.01261560 0.29535629 0.17258173 +H 11.12484160 10.81020360 10.18395080 -0.83876371 -0.24043954 -0.63534850 +H 14.07036040 10.99935620 9.97295920 6.34189403 2.03341644 2.27183475 +H 13.18191800 9.68759620 9.35253600 0.30202645 -0.12040073 0.08064163 +H 13.07113240 10.24890920 12.35549780 1.94431746 0.49709122 0.95783916 +H 11.44369240 10.22717040 12.51040480 -2.05731930 0.47932978 1.62454379 +H 12.18811360 9.09935480 11.57459460 -0.07102267 -1.80108327 -0.73575389 +H 12.13424500 11.36556160 8.06974560 -5.63467920 -1.45947611 -1.86931916 +N 9.28052740 9.00369240 9.71217760 -0.95444653 5.01594684 4.38492504 +O 12.93832840 11.52889980 8.39497880 6.60722737 1.11470575 3.06728470 +25 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_1-propanol perturbation=5.0 energy=-130.21328096 stress="-0.0002003166603690339 -0.00014247437956373406 0.00011041185953123603 -0.00014247437956373406 -0.0014003569399731438 -0.0009051043506526244 0.00011041185953123603 -0.0009051043506526244 -0.0025464051821970017" free_energy=-130.21328096 pbc="T T T" +C 6.36995840 8.36890900 9.99696100 -2.12758006 0.76885693 0.56284123 +C 7.71918180 8.98874380 9.85207920 -1.37284313 -3.47704314 -4.98882005 +C 5.23414580 9.46327540 10.10583380 -0.21190962 -5.45296058 -3.60323755 +C 12.40638420 11.55501740 9.56841520 -1.26347618 -1.61505034 4.69538630 +C 13.39442620 10.77957680 10.47799800 -1.05615149 0.08780679 -0.86962458 +C 10.92653640 11.38106560 10.04016280 3.45892456 -2.31772464 -6.73247924 +H 6.11700220 7.62054640 9.22219780 0.32418631 0.41955236 -0.18129701 +H 6.32564420 7.79348440 10.90916840 0.12688590 -0.46043523 0.85680908 +H 7.90188160 9.67185460 10.52570700 1.00156998 3.95191688 3.97051064 +H 7.72557280 9.43294640 8.84462760 -0.01094076 0.63859663 0.01761559 +H 5.37604520 10.08459720 10.83794240 0.87302975 3.72110942 4.40369132 +H 5.20022160 9.95126980 9.17821840 -0.03522442 1.22533647 -1.54546428 +H 4.25811500 8.97358420 10.18984800 -0.13410730 -0.07728835 0.27949916 +H 9.59815020 8.23686420 9.49982600 0.39899641 0.39773816 -0.36750351 +H 8.81655580 7.42184860 10.61288860 -0.37999801 0.04342252 -0.07079724 +H 12.65004340 12.53957640 9.63722460 0.86170201 3.31687134 0.19267202 +H 12.54684640 11.27710160 8.61853700 0.30365236 -1.34851992 -4.03002871 +H 13.23578800 11.06830420 11.50531840 0.13288099 0.33962844 0.69412553 +H 13.12913000 9.72064580 10.42756980 0.00993513 -0.60817723 -0.04097169 +H 10.74829560 11.66591800 10.92314440 -1.24920194 2.41992971 7.09036641 +H 10.32075860 11.85977300 9.33785720 -1.34311835 1.19892654 -1.14236164 +H 10.68650600 10.35869140 9.92300960 -0.46757538 -1.63172156 0.14112019 +H 14.90016500 10.74525100 9.31253940 0.90116758 -1.48575512 -4.92821753 +N 8.66133640 7.93086680 9.72988900 1.56714907 -1.69451944 0.66579498 +O 14.74704040 10.99541520 10.15597960 -0.30795340 1.63950336 4.93037058 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=5.0 energy=-146.53999893 stress="-0.001232781669859703 0.0001413077541269787 -0.0005253601313815901 0.0001413077541269787 -0.0021482706121884266 0.0005964480055406387 -0.0005253601313815901 0.0005964480055406387 -0.0021238794249168963" free_energy=-146.53999893 pbc="T T T" +C 8.05821600 9.89501700 8.19796600 -1.49028071 3.36195071 -4.07462147 +C 9.10199400 11.00978720 7.81840100 -0.01176552 -5.42853087 -3.43456822 +C 6.66292120 10.53974700 8.40887840 2.06006267 -2.96423823 -0.59305505 +C 11.56147940 9.18427360 11.63440460 -5.51665323 -1.43691733 -3.12588409 +C 11.08249660 10.51404440 11.20109840 -1.43743217 2.02353297 0.87974593 +C 11.72238480 8.27354540 10.38763140 -1.08343407 -0.24651193 4.79202329 +C 10.95941480 11.56343800 12.34053980 1.11303854 -2.59935289 -1.00746662 +H 7.99072440 9.19978540 7.34909580 0.08861421 -0.16465530 -0.02559607 +H 8.36362260 9.39429740 9.00341140 1.32109037 -2.16346231 3.58620984 +H 9.17833100 11.64378720 8.55018440 0.54026429 3.85743967 4.45882173 +H 8.76777760 11.53505320 6.95409520 -0.51259096 0.60555398 -0.96780390 +H 6.68796300 11.19587620 9.17323080 0.10092506 2.43797995 2.96085645 +H 6.33009000 11.04087140 7.57946340 -0.76324356 1.36763543 -2.51520507 +H 5.95084040 9.79620660 8.63189200 -1.17626629 -1.17606847 0.42434902 +H 10.42275940 9.86643720 6.73761180 -0.14533696 -1.20902107 -1.60704377 +H 10.80162760 9.97275540 8.27082180 0.64016910 -0.79951615 1.28886699 +H 12.40443100 9.26941320 12.14493060 4.12200702 0.20086100 2.64787616 +H 11.72116120 10.93698540 10.47712380 1.32824101 0.46528155 -1.20198552 +H 10.10144800 10.50653320 10.68654580 0.05914125 -0.61107852 0.16978721 +H 10.85541840 8.16442800 9.86490800 -2.87378643 -0.05725302 -1.46784844 +H 12.43167460 8.60995060 9.79970160 3.87023417 1.85349191 -3.17073796 +H 11.99612800 7.31216480 10.71898060 0.56412447 -1.66597811 0.45627452 +H 11.88818100 11.67808800 12.83114600 1.46767813 0.14334410 0.74678594 +H 10.27681120 11.23652260 13.04935660 -1.55356954 -0.80290562 1.61503821 +H 10.66756600 12.49188560 12.03459820 -0.90497143 2.72866408 -1.29287880 +H 10.69454400 7.87914240 12.73896120 2.53270028 -8.92228414 3.12931989 +N 10.44970960 10.47958200 7.50092720 -0.63852124 2.27723270 0.50483480 +O 10.46606920 8.65314000 12.47441680 -1.70043846 8.92480589 -3.17609500 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=5.0 energy=-146.70763371 stress="-0.001268897937722298 6.040616168252104e-05 0.00019156790581973773 6.040616168252104e-05 -0.0016635852036519744 0.00043135736162153843 0.00019156790581973773 0.00043135736162153843 -0.0016547474763900887" free_energy=-146.70763371 pbc="T T T" +C 7.91206300 9.92454060 7.61985920 -2.17673075 4.83089375 -3.51848528 +C 9.05329000 11.00424820 7.52944860 -1.97637731 -2.85120493 -3.06354969 +C 6.54698220 10.56115560 8.07141520 6.71629189 5.24627752 -0.82670648 +C 11.30667540 9.32521560 11.45688700 -4.77037217 -0.10681421 3.07145667 +C 11.05927160 10.63780720 12.28944560 -3.03146987 -1.50212137 -2.27057262 +C 10.07299080 8.80679260 10.65612560 0.23298403 2.66538203 3.09812407 +C 12.20596520 11.09012160 13.06178900 -2.21116705 3.00702254 -0.56101165 +H 7.74598920 9.53229720 6.59529780 0.23297053 -0.12721340 0.17408327 +H 8.17578860 9.18249080 8.21306720 1.35973355 -3.69631230 3.03385657 +H 9.15289100 11.45401320 8.41364420 0.40194245 2.02986067 3.94405892 +H 8.79478800 11.75476200 6.80426020 -0.55428286 0.69234487 -0.47009586 +H 6.71966820 11.02919140 9.03801740 -0.16942159 0.09573485 0.55444628 +H 6.26438740 11.40353020 7.40263160 0.09144266 -0.37152609 0.03053327 +H 5.84660220 9.93390080 8.11719780 -5.87292304 -5.25612097 0.42369649 +H 10.32098520 10.05082500 6.22185920 -0.36077120 0.12888101 -0.84896699 +H 10.63304380 9.76377320 7.70020800 0.64373735 -1.22377128 1.60352188 +H 12.05641020 9.49374780 10.84382380 4.10434942 0.90434568 -3.42506198 +H 10.66028480 11.35499380 11.52243480 0.52748698 0.06937670 0.49283578 +H 10.15630420 10.42801600 12.91086920 0.37066018 0.01109229 0.02802044 +H 9.24575060 8.62184780 11.34382080 -0.11466077 -0.22126359 0.25969825 +H 9.74572360 9.57707480 10.02443560 -0.58715945 1.28067152 -1.37126108 +H 10.28211520 7.97353760 10.11992600 0.79390471 -2.87117932 -1.80423854 +H 12.96816640 11.28928140 12.41677760 2.77113976 0.51376885 -1.86859936 +H 12.48204860 10.44043500 13.76807200 1.19220595 -2.70443958 2.91843012 +H 11.96021760 12.05505360 13.51552700 0.02553798 0.17077302 0.37050032 +H 11.86525420 7.58160180 12.02735480 1.05092842 -3.86899972 -1.90967093 +N 10.30003600 10.48907560 7.12894280 1.66200473 0.49167630 -1.05272101 +O 11.65421100 8.36896040 12.41417100 -0.35198452 2.66286516 2.98767915 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=5.0 energy=-147.01688751 stress="-0.0013321455152268315 0.00030943702683194213 0.0004478763706099387 0.00030943702683194213 -0.0015236093251573678 0.0003361625946901347 0.0004478763706099387 0.0003361625946901347 -0.001849832185492842" free_energy=-147.01688751 pbc="T T T" +C 7.93039580 10.01785080 7.81565900 0.64410570 -0.92627347 -0.12526399 +C 9.07172660 10.99148260 7.77640460 -0.53401873 -0.99078172 -0.26054421 +C 6.58904120 10.58091500 8.15362980 3.59326863 2.54480360 -0.25170282 +C 10.58702920 9.43126440 11.88053060 1.03789883 -0.35262224 -6.87541589 +C 12.07843400 9.03700600 11.61868520 -1.18598955 5.77312746 1.24530743 +C 9.59908160 8.54740960 11.02725060 5.97748157 -1.61340977 0.69075496 +C 13.00521100 9.80323260 12.64244320 -1.68579798 0.41746776 -4.42914033 +H 7.92558720 9.52564160 6.85294740 -0.24250884 -0.39979482 -0.78531969 +H 8.22063240 9.23085340 8.50461240 -0.03410476 -0.48551408 0.52780783 +H 9.14759040 11.51877280 8.65108840 -0.16832916 1.52443021 2.85491115 +H 8.90016460 11.72653780 7.06960780 -0.84861995 1.84666728 -1.95040329 +H 6.64835800 11.05055780 9.09759620 -0.11946840 0.60765118 1.59024298 +H 6.35983780 11.36038600 7.47430100 -0.51051717 1.06685202 -1.05838861 +H 5.86949980 9.91255440 8.14292320 -3.74192977 -3.50838345 -0.00779060 +H 10.46251080 9.88727240 6.78575500 -0.12335828 -0.28698969 -0.98729731 +H 10.78967100 10.04717080 8.29103180 0.47639727 -0.46919013 1.55293804 +H 10.38222540 9.34165180 12.83236480 -1.20484798 -0.35352731 5.46457770 +H 12.20029300 8.06129300 11.68534620 0.57630708 -4.94117891 0.43275562 +H 12.32276900 9.35867260 10.61788760 0.12946515 0.16497784 -0.69964762 +H 9.93648780 8.53542000 9.99532560 -0.00575899 0.28149199 -0.47049567 +H 9.74966140 7.50965860 11.36371260 -0.41326662 -0.13718525 0.10866794 +H 8.66152220 8.83277580 11.10699180 -4.83413026 1.41892615 0.42925618 +H 12.81754180 9.51423120 13.57505340 -0.80369365 -1.23506847 4.19799382 +H 12.87955000 10.86319780 12.53136400 -0.37600589 0.83808294 0.01544423 +H 13.98662540 9.61975140 12.38923420 2.62623151 -0.63310251 -0.43613391 +H 9.56831720 11.07967480 11.63646880 -1.45259858 0.54565585 0.36044492 +N 10.38166800 10.54704200 7.54044340 1.61065726 -0.49799833 -1.09437774 +O 10.44048560 10.79042800 11.42177840 1.61313156 -0.19911413 -0.03918113 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=5.0 energy=-146.39680696 stress="-0.0012506809074516736 0.0003605095858355444 -0.0003355165298390054 0.0003605095858355444 -0.0028064611426890196 -0.0005319820292811503 -0.0003355165298390054 -0.0005319820292811503 -0.0015021995757235806" free_energy=-146.39680696 pbc="T T T" +C 7.83727600 9.78397680 7.93864420 6.24901685 -1.39480400 -0.52992935 +C 9.01437520 10.69881840 7.32107500 -0.98912502 -6.08906808 -2.79903438 +C 6.68018280 10.47350320 8.22177000 -3.51051582 2.90438956 1.06977334 +C 11.05277940 9.30658480 12.06934260 2.39991406 1.57440303 0.38689344 +C 10.82050240 10.84957860 11.90296980 0.59030979 -2.41674838 2.95339297 +C 11.29030040 8.83644280 13.50850640 0.00526252 1.40163662 -1.25575688 +C 10.51028280 11.34347500 10.59070600 -1.57025449 -3.72894185 -0.00269126 +H 7.73113460 8.96045080 7.26848560 -0.37297647 -0.85995593 -0.97320546 +H 8.32238540 9.29975820 8.81101000 -0.26441781 0.12682789 0.25385632 +H 9.15945600 11.47721120 7.88378280 0.95385070 4.62703609 3.41852324 +H 8.64257020 11.01083280 6.37117620 -0.38339452 0.64198812 -1.05107259 +H 6.81516760 11.27993180 8.95009080 0.16759366 0.27040643 0.22809789 +H 6.22918140 10.95338460 7.36142420 -0.20801992 0.28847384 -0.66994985 +H 5.91071680 9.86829700 8.63530800 -1.04418494 -0.87288457 0.54032627 +H 10.20520960 9.26644960 6.48123320 -0.55805936 -3.05420241 -2.51474306 +H 10.69454280 9.72277260 7.85421820 1.99167484 -1.33191381 3.90653550 +H 10.20836900 8.85801180 11.71080400 -2.70664329 -1.62826765 -1.21397600 +H 10.06436000 11.07304880 12.64817880 -0.74624964 0.18856169 0.25691476 +H 11.68909140 11.27861700 12.34600660 1.27386662 0.80793313 0.21370454 +H 12.16449640 9.30888860 13.90317020 0.84438959 0.56571261 0.45669082 +H 10.45802660 9.05480320 14.13807800 -0.93665809 0.27799630 0.65715538 +H 11.46194880 7.80195920 13.53256300 0.20163142 -1.89012957 -0.00545659 +H 9.62173080 10.85226100 10.21619420 -0.66146845 -0.20911454 -0.31486964 +H 11.25989980 11.11017980 9.94832980 2.54296860 -0.66544821 -2.30782237 +H 10.35882800 12.31116120 10.57997840 -0.85026957 5.27733957 -0.09041949 +H 12.34024620 8.10480980 11.29117760 2.18549327 -11.26273905 1.17615365 +N 10.30948760 10.01611980 7.04928900 -2.02021149 4.73506964 -0.88617562 +O 12.17292100 8.91868900 11.21260760 -2.58352306 11.71644352 -0.90291557 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=5.0 energy=-146.19500799 stress="-0.0006294585047037031 0.0005826169274233365 -0.0002786845870819488 0.0005826169274233365 -0.0015909026551188083 -0.00016049126336121857 -0.0002786845870819488 -0.00016049126336121857 -0.002900625330358085" free_energy=-146.19500799 pbc="T T T" +C 8.03283720 9.85723760 8.18071120 1.24216058 1.59137500 0.79131303 +C 9.18900840 10.89655520 7.94269960 -0.39157355 -4.21877003 -4.36532656 +C 6.70466200 10.52002000 8.41930140 -0.22065344 -2.79243676 -4.03538811 +C 11.08480000 10.31664560 11.45286120 -1.22551856 -3.06680127 0.45169141 +C 11.82051200 8.91548760 11.40235980 -4.86934179 2.53925896 -7.73130003 +C 11.93184420 11.39679760 11.94694340 -1.65626146 -0.11039753 2.52333923 +C 10.92489980 7.80242100 10.70710180 3.24115242 -0.01622510 7.55985271 +H 8.01006780 9.17581240 7.37729540 -0.12619813 -0.93597127 -1.45645580 +H 8.33034880 9.26836120 9.03155540 0.11934329 -0.49262660 0.86586627 +H 9.27800280 11.49968000 8.71655600 0.49822237 3.05446764 3.95126508 +H 8.89441980 11.48405800 7.06487780 0.10100322 0.29606288 -0.08797806 +H 6.73859520 11.14893380 9.17260180 0.13346117 3.29215013 4.06389768 +H 6.39484020 11.07682600 7.52655160 -0.08996811 0.12670072 -0.15680757 +H 5.94240960 9.77616880 8.60105620 -0.54566948 -0.38030893 0.18476598 +H 10.46810220 9.76397220 6.80253900 -0.10159980 -1.05132032 -1.74039998 +H 10.79917800 9.71033500 8.32445240 1.32771688 -2.69100600 3.32951737 +H 10.69598580 10.52435060 10.46771940 -0.07573689 0.25659917 -0.86651485 +H 12.61878300 9.08443360 10.73979140 1.71226262 0.24906086 -0.92072071 +H 12.14104280 8.70302380 12.26348320 2.42199557 -2.07428295 7.08186424 +H 12.30941680 11.14374820 12.93652700 0.20559494 -0.02410275 0.41050555 +H 12.71566100 11.56619780 11.33065300 2.77369492 0.61610828 -2.20579669 +H 11.36547500 12.30425020 12.04066680 -0.40820833 0.91308766 0.07882930 +H 10.60353000 8.00025180 9.83109280 -2.12971347 1.64588423 -6.35217030 +H 10.12348180 7.64241360 11.38919480 -1.23101805 -0.22591137 0.47696476 +H 11.49651700 6.90340780 10.74368860 0.59651752 -1.06873597 -0.35504032 +H 9.49054480 10.80954400 12.39523960 -5.18071645 9.43223727 1.39324357 +N 10.52188980 10.28086560 7.63142380 -1.92667944 4.19624355 -1.34645686 +O 9.88759220 10.07606800 12.29089880 5.80573146 -9.06033950 -1.54256033 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=5.0 energy=-147.43876573 stress="-0.0007148602252279227 2.0516058949597677e-05 -0.00034415641374461884 2.0516058949597677e-05 -0.002065186782183759 0.0002658009263593918 -0.00034415641374461884 0.0002658009263593918 -0.0019748611039025845" free_energy=-147.43876573 pbc="T T T" +C 7.98282640 9.93383060 7.90849640 -3.17721970 -1.02248636 -2.35904929 +C 9.11217320 10.84611820 7.91407720 1.75291418 -0.96450025 2.09013511 +C 6.61742320 10.58832880 8.17139460 0.50811265 -0.45809805 -2.65396583 +C 11.43533560 10.18534980 11.41843740 3.20524053 -1.83528016 3.38358439 +C 11.06367000 8.75658780 11.34126740 -1.04216830 0.43734952 -0.09843049 +C 12.97298340 10.34367000 11.31268200 -3.66813087 1.25142499 -2.03021954 +C 9.62815880 8.48813940 11.44522380 -1.92935157 -0.57583409 1.64028800 +H 7.86517680 9.38977940 6.91872020 0.40290024 0.49843835 0.45456115 +H 8.04486160 9.13245760 8.58318420 0.65462913 -1.30185490 1.46686032 +H 9.13995220 11.31963020 8.90758880 0.06933465 0.35207647 0.07857468 +H 8.99413460 11.59881060 7.20721600 -0.14361377 1.69175187 -1.54834367 +H 6.60529960 11.03459620 9.08062320 0.04346693 1.59716552 3.28071079 +H 6.41233000 11.38123760 7.44790980 -0.01354378 0.21409091 -0.31367056 +H 5.75744440 9.93907140 8.15259000 -0.31500031 -0.79450912 -0.18382590 +H 10.47703240 9.80212140 6.83664380 0.15422012 -0.73931466 -1.86479712 +H 10.56329520 9.44996100 8.37815520 -0.02328376 -0.51718394 0.66200055 +H 10.96703020 10.69940220 10.69927640 -1.92087586 2.36410629 -3.10802809 +H 11.39228440 8.34264060 10.45380740 1.03470884 -0.78754113 -2.48023324 +H 11.53894500 8.18789480 12.06147800 1.46416481 -1.06185367 2.03075202 +H 13.46727280 9.83422620 12.00602700 2.03217468 -2.44689885 3.25461233 +H 13.27632300 10.04889480 10.35911480 0.69984934 -0.72416221 -1.94561155 +H 13.21221820 11.35332040 11.38406440 0.58854380 2.24569786 0.26415113 +H 9.03460020 9.01369740 10.75845680 -0.86347368 1.16613993 -1.52614307 +H 9.18308700 8.78343120 12.41109160 0.33430521 0.06412881 0.14254369 +H 9.29441160 7.45969640 11.32074900 0.40356318 -0.62467427 -0.09993035 +H 11.23527440 11.46593320 12.82388520 1.45930631 5.57756276 0.80004128 +N 10.42031740 10.20395500 7.73023000 0.09819769 1.42525593 0.91590727 +O 11.00723960 10.61680800 12.71034980 -1.80897067 -5.03099755 -0.25247403 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=5.0 energy=-147.46466481 stress="-0.0002947764271857736 -0.00013033052491786805 -0.0001418799257515667 -0.00013033052491786805 -0.0020124703282650724 -0.000364163540040092 -0.0001418799257515667 -0.000364163540040092 -0.002108599062139055" free_energy=-147.46466481 pbc="T T T" +C 7.99332800 9.86722180 7.74502040 -1.74439677 0.01440266 2.61694401 +C 9.08905900 10.85234640 7.64015960 1.47046441 -2.10957534 -0.23560360 +C 6.60837120 10.51157960 8.12825360 3.54183863 -0.43641559 0.76998711 +C 11.65063680 9.97014420 12.13730480 -2.20030723 0.12841319 -0.95307461 +C 10.59756600 10.00116300 10.98282660 -1.48168768 2.18099432 4.69246365 +C 13.01708160 10.27623840 11.69398820 -0.62409843 3.20016128 1.96310721 +C 9.11950540 9.83496960 11.44070660 3.60071019 -0.62112228 1.83987963 +H 7.83153360 9.33419420 6.87574240 -0.10352933 -1.18165992 -2.48350663 +H 8.23290200 9.07151420 8.48667820 0.00150283 0.32344020 0.03268195 +H 9.16758740 11.40134920 8.53309440 0.33229827 0.91867462 1.53508446 +H 8.84685720 11.51659140 6.89430800 -0.61338772 2.05424201 -2.02882369 +H 6.71328580 10.96103700 9.09228740 0.05724825 0.76748143 0.93514879 +H 6.30872400 11.21803060 7.43570860 -0.70167896 1.69471653 -1.64387112 +H 5.89429360 9.79103700 8.24599560 -2.17298846 -2.19778566 0.08196474 +H 10.38061680 9.77978280 6.49522880 -0.25808047 -2.35881510 -3.77087282 +H 10.71227400 9.67092660 8.04449880 0.13527745 -0.05692600 -0.05375714 +H 11.29432220 10.63375720 12.91286140 -0.07806244 1.05998715 0.46189318 +H 10.68887820 10.94266360 10.56479080 0.23277128 2.30148248 -1.28513596 +H 10.84961680 9.32504600 10.31133440 1.24681967 -3.53736910 -3.34741289 +H 13.31584020 9.65949600 10.96775200 1.29518423 -2.62262386 -3.11854486 +H 13.06794480 11.31453100 11.33872880 0.07287812 0.09000712 -0.14348111 +H 13.69729600 10.21465040 12.51882720 0.75128824 -0.12026663 0.80741988 +H 8.87643320 10.52995180 12.20829200 -0.23618543 0.95324051 0.86085153 +H 9.00828480 8.86240800 11.86478560 -0.26606215 -1.06490340 0.39948371 +H 8.48003180 9.94749020 10.67544440 -2.45861042 0.43670867 -3.02225074 +H 12.12130960 8.52846200 13.37265460 0.43582405 -0.01751374 0.47240445 +N 10.41240660 10.28691640 7.28633700 0.06336929 2.55811366 4.20607171 +O 11.52073100 8.69068280 12.64057120 -0.29839940 -2.35708921 0.41094915 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=5.0 energy=-147.16117382 stress="-0.001450845724386693 0.00013057752015850662 -0.0004139149525655093 0.00013057752015850662 -0.002286071680518683 3.766935506140672e-05 -0.0004139149525655093 3.766935506140672e-05 -0.00200778226834553" free_energy=-147.16117382 pbc="T T T" +C 7.96762600 10.04363620 7.95503040 -2.07791945 3.46200748 -3.95163568 +C 8.89056320 11.22931880 7.59532680 1.30084331 -2.76317143 -0.06971955 +C 6.58786080 10.54637960 8.36483140 1.42619017 1.43527290 -0.62306287 +C 11.53774100 9.85511620 12.08755180 0.20536500 0.91855490 -2.32663516 +C 11.44230160 8.53820820 11.48857480 0.48140526 -1.60379957 -2.05205387 +C 11.74523040 9.83766780 13.49266060 2.12573189 0.79610319 2.74917344 +C 11.29780700 8.43575280 9.97665160 0.99166302 0.53822251 2.16477461 +H 7.84504980 9.45603700 7.03926300 0.06704504 -0.37023753 -0.16835788 +H 8.37822660 9.47549840 8.65325720 1.96251046 -2.69120580 3.39655446 +H 9.01467460 11.82698260 8.44424520 0.46718541 1.09939448 1.74793873 +H 8.47139400 11.85359380 6.88897160 -1.38421114 1.38330768 -1.86953860 +H 6.64028280 11.15841320 9.24462940 0.15439597 0.62849774 0.82082011 +H 6.07565280 11.14249200 7.60810960 0.12111116 0.17865319 -0.42108937 +H 5.95861100 9.77431360 8.59545720 -1.86376371 -2.40111864 0.66505866 +H 10.17340120 10.33642480 6.30885340 -0.44470524 -3.08778254 -4.66108523 +H 10.67654040 10.34673220 7.76740880 1.55280673 -1.46906236 1.84128548 +H 12.34884380 10.36957560 11.57314300 0.75056343 0.44517569 -0.16498473 +H 12.27048680 7.94025000 11.74013860 1.71942882 -0.75501413 0.62816422 +H 10.65478940 7.98855300 11.88432120 -2.07337136 -0.93002552 1.22112255 +H 11.00294140 9.34441920 14.03138320 -1.79037144 -1.17346100 0.89110774 +H 12.68416500 9.35651140 13.79479380 0.25219783 -0.13594724 -0.19008487 +H 11.80587460 10.82788900 13.94941080 0.00754573 0.51085027 -0.07779187 +H 12.09009880 8.89672160 9.49559840 2.05934019 1.19520646 -1.11346147 +H 10.46195240 8.91802280 9.66976020 -2.98431545 1.70610938 -0.98884871 +H 11.24819240 7.48384600 9.58227840 -0.08859867 -2.61792550 -0.47412877 +H 10.32729800 11.33606020 12.03577560 -0.08407001 4.82882944 1.75408165 +N 10.23160160 10.85106220 7.07417740 -1.27424237 4.59517493 3.32262036 +O 10.34585060 10.49480500 11.73373940 -1.57976056 -3.72260896 -2.05022340 +28 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_2-butanol perturbation=5.0 energy=-146.81816139 stress="-0.0005078336367146171 0.00037755037250385024 -0.0002908509236436862 0.00037755037250385024 -0.0016980174249712782 -9.964339007785878e-05 -0.0002908509236436862 -9.964339007785878e-05 -0.0035437223438980294" free_energy=-146.81816139 pbc="T T T" +C 8.09614600 9.84050000 8.15930400 -0.00538871 6.76085457 6.26799862 +C 9.22836080 10.91596600 7.95734060 0.13175814 -3.36866273 0.85672372 +C 6.71825620 10.56127420 8.44556200 2.44040358 -3.64613229 -2.82432815 +C 11.50655480 9.85096740 11.81233560 -2.56722195 1.22810778 0.85776529 +C 10.05678680 9.26463780 11.71612840 2.04933123 3.21626883 -1.27280734 +C 11.52493540 11.28419960 12.38989120 2.03666431 -3.53156995 1.19264884 +C 9.98665900 7.94456820 11.18642900 -0.72234247 -1.76055686 -0.91304009 +H 8.08494000 9.23258100 7.43580680 -0.40339987 -4.78906640 -5.95538301 +H 8.34618860 9.32271940 9.05579920 0.35917562 -0.89830201 0.95650614 +H 9.23129400 11.58792540 8.74517320 -0.11259901 1.45453045 2.08077231 +H 8.94299960 11.46553520 7.14817900 -0.54348675 1.75826078 -2.85536435 +H 6.70478680 11.17059520 9.22852360 0.26903730 2.67934107 3.62132032 +H 6.45984480 11.06980260 7.58779540 -0.73930610 1.64266586 -2.15440967 +H 5.98780380 9.82049320 8.54639220 -1.50305331 -1.38983997 0.46309727 +H 10.56752800 9.71317060 7.13087040 0.34243870 -1.89737536 -1.84693372 +H 10.93272100 10.07043640 8.59691080 2.20472846 -2.10043581 5.14906756 +H 12.03129460 9.20869460 12.45092500 1.25507174 -1.28348135 1.50093946 +H 9.64974700 9.35647840 12.64700400 -1.26421384 0.07635278 3.02572859 +H 9.50788660 9.99257820 11.11794280 -0.33158495 0.21237767 -0.47654092 +H 11.02106580 11.92013960 11.81471400 -2.28862905 2.80074915 -2.61166492 +H 11.14154800 11.28429960 13.37144420 -0.79525990 0.01514837 1.52741099 +H 12.54148960 11.61085680 12.49351060 0.99436121 0.36365473 -0.07844984 +H 10.50246080 7.23127360 11.76522080 0.92354921 -1.11739586 1.13399103 +H 10.39327420 7.85593280 10.21247500 0.59213719 0.06157364 -1.39742217 +H 8.98145620 7.57341860 11.10947960 -0.97472975 -0.22417993 -0.01494736 +H 12.88260800 10.24788360 10.51876900 0.53906680 0.25826044 -0.03761654 +N 10.58336500 10.40030820 7.81261220 -2.41463593 3.79706827 -3.75823720 +O 12.03067140 9.80505460 10.55418920 0.52812809 -0.31821585 -2.43682487 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=5.0 energy=-82.13488796 stress="-0.0003202177358847153 0.00038732443224027356 -0.0002788499870737847 0.00038732443224027356 -0.0007956951708379342 0.0006021537060741013 -0.0002788499870737847 0.0006021537060741013 -0.0015294297383870552" free_energy=-82.13488796 pbc="T T T" +C 8.29667880 9.27908020 9.97005560 3.69721329 -1.60023089 -0.66467766 +C 9.56770280 10.21289440 9.97619400 -0.66699509 -1.68503919 0.19035782 +C 7.02856500 9.98310900 9.89553680 -0.70001979 -5.19470765 5.50150028 +H 8.45308620 8.58487280 9.10157920 -0.20197031 0.33004575 0.16528581 +H 8.46070660 8.59149740 10.82920700 -0.63077872 0.27973120 0.07736262 +H 9.52094300 10.85083420 10.82908200 0.01361889 0.73437942 1.00254385 +H 9.51085660 10.82156140 9.12719540 -0.10853188 1.32921200 -1.57632744 +H 6.93082840 10.53610640 10.77566060 -0.39392779 1.50004700 1.64905427 +H 6.91551360 10.53166020 9.13665800 -0.88885740 4.43699189 -6.29173459 +H 6.21539660 9.23625000 9.97140620 -0.10366153 0.21262654 -0.31238443 +H 10.99134400 9.01657280 9.15291300 0.22676970 -1.26628075 -2.38731851 +H 10.96381440 8.96706580 10.66802460 0.42901518 -2.59374377 3.49067790 +H 12.51558760 10.58525780 10.11881140 -2.02943222 -0.81970128 -0.43657382 +H 13.79338560 10.61222480 10.78426120 2.84987122 -2.26041885 3.21875930 +N 10.87875540 9.56654340 9.94360600 -0.66604812 3.44653076 -0.81816703 +O 13.32126900 11.08190640 10.18146940 -0.82626542 3.15055783 -2.80835836 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=5.0 energy=-81.96802962 stress="-0.0010758428924891724 0.00023402212660722906 5.069198298465148e-05 0.00023402212660722906 -0.0004169235409679497 -0.0001623832645055658 5.069198298465148e-05 -0.0001623832645055658 -0.0013450026932261675" free_energy=-81.96802962 pbc="T T T" +C 8.47931940 9.22866360 10.03746280 1.08884567 3.32214111 -3.58325903 +C 9.62324600 10.32188680 10.07313280 -1.13831437 -5.31275742 -7.05863115 +C 7.18823920 9.89954120 9.95318360 -2.74666885 -1.22551845 0.77980274 +H 8.59286420 8.64858000 9.11485260 0.39811840 -0.32203484 -0.05614382 +H 8.54910900 8.62484360 10.83391520 0.37731553 -2.45315979 3.23629488 +H 9.54607060 10.86798760 10.83513760 -0.76217021 4.69193838 6.46792090 +H 9.57026740 10.94691980 9.16006280 -0.41743649 0.07044293 0.22125701 +H 6.94848420 10.50983500 10.78528000 -0.01141131 0.88552980 1.45407487 +H 6.98946080 10.52427900 9.13754960 0.27640446 1.08487489 -1.85826452 +H 6.31969360 9.20313440 9.93124880 0.28141200 -0.14705795 -0.00913008 +H 11.07493260 9.05503520 9.27719560 -0.53496572 0.52108803 -0.18687709 +H 11.08595780 9.14582140 10.83686420 0.04828808 -0.23629493 1.08733659 +H 12.61742100 10.69190660 10.09578980 -4.62570206 -1.97212988 -0.66465396 +H 13.85672440 11.07251020 9.46104760 1.54667245 0.17094675 -2.35697088 +N 10.88497120 9.72204460 10.04053220 3.12744783 -0.93635612 -0.52577321 +O 13.42329080 11.06092140 10.27680460 3.09216459 1.85834749 3.05301675 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=5.0 energy=-81.84847916 stress="0.00010630308031517621 0.000218032116724793 -0.00029599501942751105 0.000218032116724793 -0.0006043919424541887 -7.223712323439741e-05 -0.00029599501942751105 -7.223712323439741e-05 -0.0021972090307011425" free_energy=-81.84847916 pbc="T T T" +C 8.40841960 9.18435840 9.87255280 -0.53861455 4.52718859 5.48300797 +C 9.60915240 10.19518480 9.95544240 -0.68758325 -1.66180536 -2.87061441 +C 7.03870840 9.98717700 9.90547960 1.29572567 -5.10173839 3.64490922 +H 8.47804400 8.59658520 9.08887940 0.36727351 -3.05316627 -4.13269470 +H 8.48426640 8.58992140 10.82171600 -0.21805485 -0.02073063 -0.62252616 +H 9.52989840 10.81709580 10.77467580 -0.26504329 1.34234960 2.22374938 +H 9.53184380 10.86566960 9.08377620 0.12699498 0.04936056 -0.08919863 +H 6.93920780 10.55268120 10.80224700 0.15253257 0.79709450 0.93788236 +H 6.92216180 10.54759300 9.11535080 -0.67950967 3.17700445 -4.48276356 +H 6.23021740 9.23355900 9.97416140 -0.02349897 0.22013228 -0.27684813 +H 11.04790640 9.08561140 9.15915820 0.87219264 -2.95609894 -5.12433766 +H 10.97813220 8.95513540 10.65513940 0.41823030 -2.48646057 3.09275932 +H 12.43490040 10.70098560 10.12924760 -0.58105731 -0.38485962 -0.10137670 +H 13.64780500 11.03047680 10.91646060 3.85638596 -2.00659453 6.80293871 +N 10.92311580 9.56823980 9.93295780 -0.81406180 5.15688928 2.23941211 +O 13.24034320 11.24995520 10.18792220 -3.28191195 2.40143505 -6.72429911 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=5.0 energy=-82.11001671 stress="-0.0012077366408166728 -0.00018530343418178032 -1.3575563216706752e-05 -0.00018530343418178032 -0.0008423959833629848 0.00013320917758332578 -1.3575563216706752e-05 0.00013320917758332578 -0.0009083694525971204" free_energy=-82.11001671 pbc="T T T" +C 8.45476040 9.20789420 9.94268240 -0.73528361 3.64326303 1.31606289 +C 9.70184880 10.13506740 9.95375980 -4.34177799 0.17062169 2.32654226 +C 7.08110980 9.93097800 9.96860460 5.47024010 2.13662831 -0.41314318 +H 8.50960240 8.60824680 9.13705800 0.23809550 -2.31532518 -3.25965312 +H 8.51825060 8.59876840 10.77544240 0.18622966 -1.58967884 2.15302011 +H 9.62253520 10.81191940 10.82192940 -0.05208311 0.02032506 0.19282440 +H 9.63520760 10.75653980 9.14950260 -0.19782752 2.07114283 -2.70148675 +H 7.04388860 10.56480940 10.80495620 -0.18689248 1.01854879 1.57127280 +H 7.02033360 10.56954120 9.12653400 -0.26415961 0.83015475 -1.29595605 +H 6.33224500 9.31519920 9.97979160 -4.52287378 -3.80119599 0.05150326 +H 11.09247140 8.94090720 9.11768300 -0.22533486 0.55800247 0.21641709 +H 11.02804660 8.83363040 10.71095120 -0.16228321 0.22704462 0.23837619 +H 12.60196440 10.44534980 10.06597360 -4.76739675 -1.85363372 0.20177341 +H 13.60635780 11.22145060 10.85654720 0.13015711 0.29325103 0.52358711 +N 10.89439180 9.51976640 9.95920020 4.71466751 -3.06490338 -0.37096195 +O 13.43912340 10.78130200 10.02253080 4.71652305 1.65575453 -0.75017847 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=5.0 energy=-82.15098588 stress="-0.0003984848247761924 -0.00014948913677220475 2.020462636874348e-05 -0.00014948913677220475 -0.0009713826302264315 -0.00021200703816935887 2.020462636874348e-05 -0.00021200703816935887 -0.0014870709377910805" free_energy=-82.15098588 pbc="T T T" +C 8.46152340 9.22655600 10.00107880 -1.04380710 4.01485466 -1.96095826 +C 9.62080940 10.21282720 9.92494740 1.14067449 -2.13568559 1.47755228 +C 7.09032040 9.98363680 10.02449980 2.42760895 -1.82939130 -0.16151730 +H 8.51048960 8.62569840 9.13955060 -0.06154459 -1.15967130 -1.43936919 +H 8.54929600 8.63978540 10.81109740 0.36820973 -2.30677606 3.23886042 +H 9.60302400 10.88344460 10.77731700 0.18016808 0.22259086 0.55278363 +H 9.56143020 10.82355620 9.09706860 -0.34773980 1.48614279 -2.24936164 +H 6.99090060 10.59393180 10.85864420 -0.18257335 1.31157168 1.81190077 +H 6.96455620 10.53560440 9.15606560 -0.10950299 1.47580790 -1.91983009 +H 6.33235680 9.27347480 10.00605920 -1.79588420 -1.50619062 0.23077504 +H 11.04193900 9.01291200 9.12923160 0.54596258 -4.64405426 -6.30405658 +H 11.06612940 8.99255280 10.70376580 0.26424633 -0.39670063 0.16055759 +H 13.99391920 10.69735060 9.73446200 3.23921675 -2.63861969 -1.29031143 +H 12.53607980 10.75466740 9.96822740 -3.21880725 -2.12957884 -0.21850032 +N 10.96839080 9.53636380 9.85490900 -1.40120308 5.46154238 6.59081172 +O 13.31963720 11.23382320 9.99832900 -0.00502454 4.77415801 1.48066337 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=5.0 energy=-81.94563004 stress="0.0002238020299041428 -8.606535522353816e-06 0.00027373931457132895 -8.606535522353816e-06 -0.0005587719783059764 -0.0004360825085883066 0.00027373931457132895 -0.0004360825085883066 -0.0020987654022319884" free_energy=-81.94563004 pbc="T T T" +C 8.38610460 9.20602340 9.99233780 -0.64627725 4.61383119 0.10946677 +C 9.57539860 10.21937080 9.93699120 0.85821210 -6.45226506 4.15663087 +C 7.02811200 9.99819480 10.03331200 1.51044248 -4.19817039 -4.83032711 +H 8.45316500 8.61804420 9.15993440 -0.09916142 -1.77640843 -2.62581608 +H 8.43482300 8.58134340 10.80956860 0.42083229 -1.44384722 2.29352686 +H 9.52989180 10.78248280 10.81843320 0.14131708 1.26510992 1.48779334 +H 9.54707420 10.79369560 9.16035420 -0.24389549 3.56514390 -4.97192559 +H 6.92567060 10.57205940 10.81487700 -0.53104272 3.21455559 4.45962498 +H 6.93987200 10.55821260 9.10847060 -0.00704368 0.58842757 -0.30421760 +H 6.23439140 9.26535420 9.95816080 -0.62541572 -0.27693349 0.30568100 +H 10.98669240 8.90860600 9.19878140 0.28745009 -2.65939309 -3.39921167 +H 10.97878360 8.91418920 10.80608880 -0.03425951 -0.04368423 -0.15138972 +H 13.81210980 10.81973280 9.40765340 3.09305673 -1.16567986 -5.17660127 +H 12.49858320 10.53286380 10.07605580 -0.24445399 -0.19122006 -0.08258480 +N 10.90823220 9.47085060 9.95052260 -0.99013771 3.62125894 3.49562135 +O 13.36973280 10.98984040 10.15182880 -2.88962329 1.33927473 5.23372867 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=5.0 energy=-81.10961836 stress="-0.0007871389855696988 -0.0008752797736492848 -9.619897581768534e-05 -0.0008752797736492848 -0.0013425078309568603 0.0006720749485548853 -9.619897581768534e-05 0.0006720749485548853 -0.0015865641009857883" free_energy=-81.10961836 pbc="T T T" +C 8.38445840 9.18803940 10.00229360 -0.57377815 3.04559112 -3.75746886 +C 9.63324500 10.11556120 10.02330600 -1.11703928 -0.27297094 1.17051167 +C 6.99072080 9.90378780 9.95982940 5.03293565 1.67474827 -1.06724165 +H 8.46093560 8.56261880 9.11450480 0.08488229 -0.38410702 -0.41184960 +H 8.42426020 8.59181960 10.78723940 0.19429563 -3.05163757 3.99409275 +H 9.54640020 10.76682620 10.90414120 0.08461508 0.10045193 0.20991198 +H 9.56193320 10.79428240 9.18971460 0.35834412 0.35916124 -0.78833108 +H 6.94861280 10.53645180 10.78145960 -0.41425423 1.28738588 2.05342945 +H 6.99443960 10.58215580 9.11608280 -0.27363903 0.18770173 -0.69502128 +H 6.21837200 9.28215720 9.93428500 -3.43983774 -2.87953809 -0.16926718 +H 10.98463800 8.85850240 9.24930180 0.35144326 -0.33962980 -0.05287931 +H 10.99897400 8.92581560 10.80127720 0.90710152 -5.99138447 8.51382132 +H 12.47327740 10.65525980 10.13961920 -10.92618416 -7.92948098 -1.79552900 +H 13.35129260 11.50357940 9.45739900 0.93976677 1.41441133 -2.68814457 +N 10.91888660 9.42489500 10.09089440 -1.34963191 6.14269645 -9.03298102 +O 13.13449880 11.12988120 10.26608420 10.14098017 6.63660094 4.51694637 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=5.0 energy=-82.36106512 stress="-0.0006789191814925278 -0.00011515814648941356 1.9697260333409555e-05 -0.00011515814648941356 -0.0009320450695718953 -0.00017671615371507988 1.9697260333409555e-05 -0.00017671615371507988 -0.000926752850293495" free_energy=-82.36106512 pbc="T T T" +C 8.40169020 9.28452720 9.95534760 0.74386892 0.09685278 -1.44116570 +C 9.61654420 10.26075040 9.90279240 -0.98486484 -3.89003790 1.10339468 +C 7.01257500 9.88615180 9.98286200 3.85582608 3.75858977 -1.08553688 +H 8.52151160 8.60691000 9.09238660 -0.15369186 -0.03014189 -0.17911194 +H 8.55348460 8.65547560 10.78791860 0.17565301 -0.99695763 1.51892096 +H 9.57781360 10.85459380 10.72449040 -0.23797739 2.18509702 2.78580331 +H 9.54636680 10.84993840 9.09940520 -0.31808530 2.51253740 -3.49396187 +H 6.97172760 10.56121420 10.82476800 -0.41999546 0.30468352 0.70559217 +H 6.93546380 10.56032700 9.09395120 -0.34424744 -0.38278440 0.25129852 +H 6.28015120 9.21416640 9.99131220 -3.24178407 -2.91563952 0.07695097 +H 11.03482760 9.07308280 9.15481340 0.45438769 -2.11093710 -3.26511950 +H 11.06146780 9.02783120 10.69587320 -0.12235534 -0.03034875 0.61267019 +H 14.01200760 10.65126700 9.86768020 1.71023026 -1.35314531 -0.30105938 +H 12.52389120 10.71401560 9.94336520 -4.02111158 -2.66536962 -0.25650464 +N 10.91077520 9.64399860 9.90494340 0.52312005 1.38002214 2.39917890 +O 13.27964160 11.21199000 9.99097840 2.38102727 4.13757949 0.56865022 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=5.0 energy=-82.39257597 stress="-0.0006235729301187417 -0.0001836568928668267 4.897681627685876e-05 -0.0001836568928668267 -0.0010880803073568355 -8.815363934687619e-06 4.897681627685876e-05 -8.815363934687619e-06 -0.0010400751130471121" free_energy=-82.39257597 pbc="T T T" +C 8.43976320 9.23207060 10.00928880 0.49160460 3.54608308 -2.36534384 +C 9.62410320 10.24362460 10.00657260 -0.34548820 -1.74671941 1.47712981 +C 7.11086280 9.91310040 9.96560600 0.58521369 1.09154160 -0.83061264 +H 8.53648760 8.64493880 9.14245940 0.25758480 -1.18963546 -1.48776229 +H 8.51703540 8.62740660 10.80281040 0.32391834 -2.47347698 3.37210199 +H 9.51500640 10.88301060 10.86970160 -0.02360368 0.46161973 0.70896305 +H 9.53793220 10.88873840 9.17910020 0.10156528 0.87595332 -1.51031199 +H 6.93768300 10.52975840 10.80409160 -0.05682592 1.01945824 1.45122400 +H 6.95090380 10.57046880 9.10036980 0.28896910 -0.01931232 -0.25673834 +H 6.31315560 9.24898620 9.96365980 -1.71400916 -1.69961592 -0.10491007 +H 11.07913900 9.09921360 9.21149960 0.36117487 -0.54104407 -0.45230067 +H 11.05328340 9.04341740 10.81017340 0.34132218 -2.46938965 3.12244797 +H 12.63433780 10.66911000 10.05329720 -4.95342117 -1.57938055 0.18352705 +H 13.59161920 11.65645560 10.33359400 0.97418642 5.38518056 2.23836098 +N 10.95086080 9.61701940 10.06468100 -0.69885596 3.16589014 -3.11673643 +O 13.51710940 10.84585740 9.98356200 4.06666480 -3.82715231 -2.42903858 +16 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_h2o perturbation=5.0 energy=-82.23556768 stress="-0.00026151145545413764 -5.5372821478135005e-05 -4.391173175705848e-05 -5.5372821478135005e-05 -0.0008370394702990789 -0.00020156736517522403 -4.391173175705848e-05 -0.00020156736517522403 -0.0013891051342945673" free_energy=-82.23556768 pbc="T T T" +C 8.46220220 9.22082060 10.01653340 -0.60380918 4.52189047 -4.53995275 +C 9.61407020 10.28084820 10.07712140 -0.44706818 -2.62443547 -3.88071242 +C 7.08799220 9.95383260 9.97449060 2.17340261 -3.34946347 -2.70838112 +H 8.57074860 8.62971160 9.08344040 0.10642851 0.09205388 0.22871326 +H 8.52319520 8.61206140 10.78317140 0.29463735 -3.25734448 4.18738525 +H 9.52518720 10.87532820 10.89491400 -0.26973677 1.97071278 2.76050516 +H 9.57746320 10.91804480 9.16170120 -0.31709521 -0.03635025 0.45641875 +H 6.95807180 10.49480280 10.78266140 -0.72079109 2.91825166 4.33986798 +H 6.99259000 10.56752500 9.12534220 0.04273292 1.02212649 -1.39870014 +H 6.32031180 9.23514040 9.91425060 -1.33747596 -1.09533357 -0.02033237 +H 11.10652680 9.09634960 9.22815840 -0.24604588 0.05005549 -0.63681510 +H 11.03578620 9.05310320 10.77873320 0.38063947 -1.66610088 2.40148666 +H 13.63914540 11.55590300 10.51269080 0.88100667 4.22686444 3.16598327 +H 12.65710660 10.61685960 10.06605080 -2.15836521 -0.95246224 -0.10051254 +N 10.91791740 9.66801260 10.04278440 0.97246634 1.47317117 -1.16442985 +O 13.56707740 10.85605760 9.96304700 1.24907361 -3.29363602 -3.09052404 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=5.0 energy=-122.56344629 stress="-0.0010708545598070932 -0.00027623891414606266 0.0003661268004941294 -0.00027623891414606266 -0.0016947287862958686 -0.0004943361984676391 0.0003661268004941294 -0.0004943361984676391 -0.0017966745005695193" free_energy=-122.56344629 pbc="T T T" +C 7.52814240 8.45922300 8.55944580 -3.03699381 -1.56998280 0.02739673 +C 8.66187020 9.37303760 8.32685340 1.28747708 -6.98887582 -4.62264605 +C 6.11377820 9.15308960 8.74087840 5.61672368 2.68500013 -2.44741498 +C 11.22249200 10.85667820 10.40473960 0.21380601 5.78305675 2.90812768 +C 11.82730980 12.12972520 9.77404640 0.98757518 -5.36053174 -1.67469869 +H 7.37202860 7.68178160 7.76614740 0.51713280 0.49961749 0.10072906 +H 7.67708340 7.86317040 9.45737760 0.29455436 -0.22406696 0.54945692 +H 8.69329160 10.03336060 8.98995200 0.54474838 5.85230868 5.93103115 +H 8.52320980 9.81500120 7.40418000 -0.26128409 1.43764947 -2.24930774 +H 6.23928500 9.86110720 9.50065080 -0.07330900 1.30681531 1.66599995 +H 5.92059360 9.75242080 7.84874540 -0.28225412 0.03175084 -0.37603064 +H 5.36160880 8.56559020 8.93034980 -4.14963451 -3.64532745 1.05741250 +H 10.04737380 8.14335440 7.38593480 0.00263994 -0.83707283 -1.58069410 +H 10.08949220 8.05428400 8.93417700 0.52662393 -3.03189624 3.69097214 +H 11.45590040 10.03624020 9.94743120 1.63650305 -5.02113855 -2.95964101 +H 10.18824200 10.93633640 10.49574740 -2.07651742 0.10520846 0.05864576 +H 11.53670380 12.96049040 10.20138120 -1.65097536 4.43804540 2.41576049 +H 12.89294500 12.04032800 9.78436780 1.00435044 0.05989856 0.11934921 +H 11.53913540 12.11033640 8.74153180 -0.34963407 0.15882794 -0.93160276 +N 9.98195100 8.65314080 8.22319200 -1.01097555 4.45991374 -1.75927590 +N 11.68210280 10.68511520 11.85549060 1.29239457 0.74733365 -3.68971736 +O 12.86515360 10.84044500 12.06224740 2.47136166 0.37876716 0.45032381 +O 10.87599920 10.36968060 12.65584620 -3.50431316 -1.26530120 3.31582383 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=5.0 energy=-123.43238616 stress="-0.0004719892801970913 -0.00039705707332213745 0.0005222575895422778 -0.00039705707332213745 -0.0017304987065755594 0.0003245571451044856 0.0005222575895422778 0.0003245571451044856 -0.0017758553414537507" free_energy=-123.43238616 pbc="T T T" +C 7.62096880 8.55054040 8.45853480 -3.16330271 0.53310181 -1.98584008 +C 8.87837640 9.15732620 8.82144440 0.45028413 -0.37514170 0.32410974 +C 6.36344320 9.40191820 8.72412980 0.39643137 -0.05561138 -2.17823698 +C 11.59972460 9.87274400 11.04819580 3.23682651 2.32212785 4.20692636 +C 13.17349600 9.92399480 11.22663720 -3.34894309 5.15376572 -0.00712283 +H 7.55725320 8.26502920 7.40381720 0.40024362 0.06064543 -0.51348418 +H 7.43673180 7.65100060 8.93384380 -0.03634849 -2.34248957 1.50021630 +H 8.82801320 9.42567940 9.83868280 0.05974154 0.48870997 1.86596069 +H 8.98092400 10.05626360 8.31153220 0.35532841 2.15164559 -1.18591806 +H 6.30453740 9.67143620 9.71243880 -0.10494503 0.71798271 2.89687933 +H 6.39560980 10.34226160 8.16780120 0.08157071 0.26119323 -0.25890839 +H 5.39907680 8.94605320 8.47774040 0.09885533 -0.44062366 -0.21518707 +H 10.20715480 8.22240780 7.66561220 0.54591399 -0.30650759 -3.05258458 +H 9.96593480 7.48545080 9.00354100 -0.12623264 -1.62471864 0.94113472 +H 11.20131720 9.34025940 11.86776220 -0.80102192 -0.99431775 0.84506384 +H 11.32179160 9.51711940 10.15999000 -1.29042559 -1.46704107 -3.92066274 +H 13.54151840 10.67594420 10.51192000 0.21809393 -0.27884322 -0.15805449 +H 13.44748100 10.31864160 12.20414360 -0.06006364 -0.12805276 0.42371215 +H 13.55972460 9.03260740 11.07162540 2.01486737 -4.48919861 -0.84057386 +N 10.04775280 8.38011360 8.60095960 0.99182947 0.92003035 1.81883154 +N 10.97581300 11.27227240 11.22434320 -1.05088582 -5.69428778 1.32848651 +O 9.94905180 11.31971420 11.86700180 -2.19968772 -0.07570013 1.66764357 +O 11.45647460 12.15655120 10.65709240 3.33187031 5.66333120 -3.50239151 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=5.0 energy=-122.64380596 stress="-0.0005503948619345626 0.00017412459798639448 -4.889625087706186e-05 0.00017412459798639448 -0.001833676232607276 0.00010196784666501109 -4.889625087706186e-05 0.00010196784666501109 -0.0026052120819961976" free_energy=-122.64380596 pbc="T T T" +C 7.69702920 8.52321240 8.59518260 -0.66826399 4.11597033 2.01749492 +C 8.85444640 9.54395580 8.38408400 -0.02027431 -2.87837062 -0.78291228 +C 6.28079720 9.19437740 8.73066120 5.40189491 1.13300319 -1.20811427 +C 12.21426000 10.86335960 10.82372520 1.09696624 2.44332707 1.22277339 +C 12.65566520 12.31713140 11.21067660 -4.76667748 -2.44920866 0.20357174 +H 7.69762160 7.83582120 7.86671120 0.01004459 -2.79751749 -3.00495702 +H 7.89070020 8.05935460 9.51386340 0.41620119 -1.16721115 1.68801087 +H 8.79367980 10.29239320 9.09915560 0.18017705 1.51674402 1.87199196 +H 8.69809200 10.02540500 7.47105560 -0.28680076 1.00680747 -1.96773429 +H 6.30806920 9.92026280 9.46834480 0.02083538 1.51525983 1.97269977 +H 6.10148100 9.71486660 7.85285220 -0.69231741 1.09837875 -2.17583033 +H 5.57480980 8.54328240 8.89515540 -4.01541446 -3.76013799 0.97882665 +H 10.31954060 8.38081600 7.65284700 1.01125689 -5.73825986 -6.95270823 +H 10.31876620 8.45715520 9.21383500 0.43743584 -0.51297124 0.30272441 +H 13.00350080 10.21660560 10.98564600 1.79810132 -1.66287325 0.61289833 +H 12.01016060 10.82239520 9.82142400 -0.98302662 -0.11366416 -2.88295861 +H 11.80348140 12.96466300 11.03928700 -0.20878303 0.48380037 -0.27391592 +H 12.81740460 12.31537420 12.22655080 0.67454128 0.16895746 2.70663135 +H 13.46968880 12.61720780 10.72219380 3.42694056 1.12542315 -2.29102596 +N 10.20851100 8.93615260 8.33215060 -1.76496421 6.48638919 7.33463582 +N 11.05364660 10.33572200 11.54261440 -0.05847615 5.42527826 -3.18235127 +O 11.16867880 9.36244540 12.15530580 0.62344497 -6.26466276 3.87088930 +O 10.03077040 11.00489420 11.41617880 -1.63284179 0.82553809 -0.06064032 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=5.0 energy=-122.2297797 stress="-0.0010960859291050766 -0.0012463186855160484 -0.0008688975933907225 -0.0012463186855160484 -0.001571088441387398 -0.0005138993974265338 -0.0008688975933907225 -0.0005138993974265338 -0.0017842682716045285" free_energy=-122.2297797 pbc="T T T" +C 7.60837300 8.52226420 8.48770480 -0.72875059 3.11964140 4.44851540 +C 8.74184500 9.45404860 8.35375620 2.81642452 0.30681922 0.01025158 +C 6.31950900 9.33955020 8.91546200 -0.10753181 -6.70454662 -9.42317277 +C 11.44998400 9.72472160 11.43562460 2.59240668 2.65659563 -2.72040898 +C 12.61507800 9.45970480 10.46772760 -0.38843858 0.83169687 1.36980538 +H 7.51222380 7.95221460 7.67155200 -0.82722761 -2.27714309 -3.36659697 +H 7.84703460 7.90229320 9.33539900 0.10581849 -0.91448155 0.56328063 +H 8.91540740 10.11376000 9.20571120 -0.37186408 -0.04324878 0.62611049 +H 8.59464820 10.16468000 7.56240440 -0.15133759 0.47171522 -0.97496774 +H 6.39903020 9.87576360 9.65115780 1.22450542 5.75443110 8.19564828 +H 6.02719020 9.91570860 8.04093960 -0.14942153 0.57659216 -0.23669436 +H 5.52914500 8.61965320 9.01211660 -0.79235144 -0.48386134 0.43798262 +H 10.08064220 8.44716960 7.19676680 0.26216854 -0.81705714 -1.42221531 +H 10.27341100 8.13954080 8.72609500 0.74608353 -3.59811251 3.13185300 +H 11.65988420 9.47240000 12.39639600 0.80710469 -0.78804446 3.15142035 +H 10.59929340 9.28684780 11.10959100 -3.00106382 -1.27888609 -1.00391666 +H 12.36296360 9.69466340 9.45556640 -0.35654923 0.25263885 -0.87899051 +H 13.48998640 10.02515720 10.78573280 0.29932466 0.16648066 0.01638447 +H 12.85303260 8.42875800 10.53379880 0.40574961 -1.37858423 -0.02307177 +N 10.11584780 8.82470200 8.10897080 -2.01416418 4.60070520 -1.97129126 +N 11.18628680 11.28202400 11.47152600 -11.20593375 -10.40878178 -3.29949237 +O 12.00827860 11.95766280 11.73887800 10.69978128 9.30072986 3.37223189 +O 9.97786100 11.54545460 11.21492700 0.13526681 0.65470142 -0.00266536 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=5.0 energy=-122.85669002 stress="-0.001484599268969685 -0.0005077467049755119 0.0009515665877328474 -0.0005077467049755119 -0.0009698017495874822 0.00028308561872131895 0.0009515665877328474 0.00028308561872131895 -0.0023572747854192135" free_energy=-122.85669002 pbc="T T T" +C 7.57644920 8.49048040 8.48371980 1.09151848 3.32154803 4.78271133 +C 8.87454920 9.30137340 8.87925980 0.09237293 -3.71977540 -2.27500178 +C 6.39696900 9.36068220 8.70058700 -2.29462114 0.19682178 -1.19863192 +C 12.09491900 10.20849440 10.78714060 -0.65397587 0.71712443 1.49600574 +C 12.08791220 9.26507620 11.95484900 0.67591740 -1.76000265 -5.47028172 +H 7.61767820 8.10142200 7.57240560 0.38420852 -1.66628301 -4.22866973 +H 7.51488460 7.73340660 9.21171280 -0.03293106 -1.70992497 0.94792915 +H 8.83535360 9.71344740 9.82190320 -0.38690447 0.81737534 2.52012813 +H 8.96175640 10.08143160 8.20070560 0.32059404 1.90280830 -1.47830670 +H 6.26733100 9.81044860 9.66179880 0.37222136 0.13629288 1.22383856 +H 6.35851860 10.21395960 8.02569300 0.16502860 0.34499772 -0.49951050 +H 5.42043140 8.84170600 8.52205660 0.46066286 0.02097069 -0.00407882 +H 10.22820260 8.16307660 7.83102680 0.19148931 -0.38863258 -1.35017206 +H 10.05254780 7.71756920 9.31522520 -0.26682196 -3.52852042 2.61108637 +H 11.76268120 9.79504700 9.87990820 -0.72519865 -1.02922382 -1.42040284 +H 13.02286780 10.65996600 10.59746540 1.52406181 0.85820550 -0.13345654 +H 12.35066800 9.67462360 12.79599980 1.63543848 2.42846804 4.94160096 +H 11.15945660 8.83920500 12.01997260 -2.70323576 -1.21112314 0.45931089 +H 12.76555300 8.44547420 11.68410420 0.22928620 -0.08794640 0.19887728 +N 10.11372060 8.47806620 8.76334040 -0.13173216 4.24137101 -1.06863681 +N 11.10334580 11.38465260 11.00273120 11.34765286 0.46520428 -7.35157510 +O 10.21145240 11.23124400 11.63450180 -11.60902467 -1.93624861 8.18608405 +O 11.41952260 12.40433600 10.38833020 0.31399289 1.58649300 -0.88884795 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=5.0 energy=-122.73045743 stress="-0.0012184674989360574 -0.0007154192085437277 0.0004189834948813653 -0.0007154192085437277 -0.0019737094393632035 0.00021614096442568688 0.0004189834948813653 0.00021614096442568688 -0.0019228535418658883" free_energy=-122.73045743 pbc="T T T" +C 7.80724940 8.62913420 8.81970680 0.88375350 3.99841233 0.15286992 +C 8.72631600 9.67529240 8.14650840 0.95919317 -2.69929189 1.93096380 +C 6.48906880 9.17556140 9.06784120 -2.16364896 -0.27736302 -0.29814119 +C 11.20017940 10.79385620 12.39827240 -0.51158883 4.54395957 -3.96773605 +C 9.77924040 11.33350560 12.02565660 3.81094126 -2.37385083 -2.08857931 +H 7.74682880 7.83005600 8.23986680 -0.19249480 -3.91814465 -2.93523141 +H 8.21896380 8.32848600 9.71278420 1.40196880 -0.81163334 2.41228633 +H 8.82343100 10.49860060 8.78238500 -0.00484889 1.76221874 1.27775695 +H 8.29274220 9.99811620 7.28309360 -1.46064249 1.05008044 -2.78895655 +H 6.44146800 9.98925320 9.71732780 0.40751706 1.80411464 1.51786569 +H 5.97794540 9.54433400 8.19977140 -0.25951542 0.23521417 -1.16811817 +H 5.77445860 8.49259060 9.49761200 -0.36346758 -0.88309865 0.33449877 +H 10.08251840 8.38202500 7.30419380 -0.11157663 -0.10668666 -0.26282990 +H 10.61354040 9.02612580 8.67545260 0.20854075 0.03592219 0.66844589 +H 11.16723660 10.07553760 13.06260780 -0.09681810 -3.96387534 3.40461600 +H 11.81564500 11.62491180 12.69970780 0.43578102 0.46124909 0.51157636 +H 9.86047440 12.04363320 11.26341200 0.19698457 1.63365232 -1.20689478 +H 9.25809060 10.53479780 11.59821220 -1.26514517 -1.57290297 -0.56589477 +H 9.31349980 11.68766760 12.82497780 -2.11242881 1.67473256 3.70327952 +N 10.06480160 9.23785180 7.85533900 0.72709235 -0.17383925 -0.79291046 +N 11.93371780 10.27858860 11.13220600 -9.35379358 -6.96508533 6.83739855 +O 11.54628080 9.13579980 10.81422000 -0.19321010 -0.98632953 -0.53682854 +O 12.68979980 10.90457500 10.62260480 9.05740687 7.53254540 -6.13943665 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=5.0 energy=-122.88193349 stress="1.027713785498773e-05 0.00021478168856825202 -3.9439134974050924e-05 0.00021478168856825202 -0.002257160492202334 -0.0004179126703681832 -3.9439134974050924e-05 -0.0004179126703681832 -0.0022635118706133602" free_energy=-122.88193349 pbc="T T T" +C 7.70668220 8.60016900 8.61945500 0.05452388 2.09250766 -1.21882666 +C 8.81189400 9.57605560 8.11932600 0.62507623 -2.50417257 1.24900893 +C 6.36872220 9.32049480 8.86628140 0.72271618 -3.42991604 -4.18510012 +C 11.24141480 10.20329140 12.23033260 -4.16908854 -2.54489051 5.23787271 +C 9.70741760 9.95096940 11.97155700 3.25509919 -3.03385926 2.23103908 +H 7.65290020 7.77733280 7.92500040 -0.44247370 -0.45332505 -0.71596653 +H 8.04127840 8.16795080 9.48904700 0.92664654 -1.17948939 2.62588413 +H 8.91199280 10.38704180 8.79284280 0.20055663 1.10635971 1.00472104 +H 8.47451020 9.96898860 7.23523700 -0.91919938 1.26602799 -2.63575717 +H 6.41727180 10.03742480 9.55147040 0.21669436 3.19091862 3.09439317 +H 6.05143700 9.70954100 7.89291680 -0.17344877 0.50214311 -0.05100879 +H 5.63973600 8.57565560 9.08906140 -0.94605577 -0.62144208 0.64030531 +H 10.09404420 8.17445760 7.43234140 -0.27570227 -3.87734504 -2.26661468 +H 10.63000040 8.87141780 8.70358140 1.55368474 -0.26464405 2.46741943 +H 11.73598020 9.27741140 12.33677740 0.66563656 -1.42780313 -0.06499553 +H 11.32716060 10.71754980 13.18955560 0.11460220 0.32863487 0.06442485 +H 9.21841460 10.80316960 11.89513620 -2.41056552 4.26992717 -0.34490564 +H 9.63317560 9.39458920 11.11044580 -0.33521366 -1.34241167 -2.41884736 +H 9.27598080 9.32836540 12.76509860 0.17141097 0.14744973 0.23411341 +N 10.14762440 8.99913540 7.87925580 -1.48524132 4.20891039 -0.01642525 +N 11.78755780 10.90944660 11.25837900 1.74736538 4.00435364 -2.71287403 +O 12.15976280 10.38568800 10.25386480 1.23138210 -3.58130238 -3.77255164 +O 11.87973040 12.12101280 11.34012820 -0.32840603 3.14336828 1.55469135 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=5.0 energy=-122.14174336 stress="-0.001440652896836978 -0.0016237232938157726 0.00014026635208781596 -0.0016237232938157726 -0.0024487280235315242 0.0005444465539413768 0.00014026635208781596 0.0005444465539413768 -0.0017167470766279204" free_energy=-122.14174336 pbc="T T T" +C 7.33764020 8.18339640 8.51496260 -1.11360113 3.30162014 -1.95189379 +C 8.49824320 9.20738760 8.44969360 -0.58698264 -0.46086016 -0.60966723 +C 5.91869300 8.81686380 8.68126780 3.89180651 1.66564667 1.70341404 +C 11.27895900 10.64559840 10.56518880 5.60429036 6.09652584 -2.03053636 +C 10.96003180 11.97854660 9.79155740 -3.21936305 -3.88543202 2.49445232 +H 7.33505580 7.65299340 7.60062460 0.07808332 -0.96271479 -1.38104281 +H 7.50803060 7.52528600 9.25629220 0.69836154 -2.54466984 2.92447528 +H 8.46192920 9.79048840 9.35135360 0.21760074 0.52142525 0.89097268 +H 8.31566940 9.92339720 7.64507500 -0.13343700 0.17881863 -0.29127573 +H 5.93375660 9.41777300 9.61919500 -0.26572779 -0.29858832 -0.14721122 +H 5.75974760 9.51809340 7.91896800 -0.45282835 1.12007616 -1.51849764 +H 5.17539660 8.12877360 8.71336040 -2.43340478 -2.30552801 0.12219527 +H 9.92136600 8.24640400 7.42421080 0.47817135 -2.24399546 -4.87805150 +H 9.99101380 8.00862420 8.91990060 1.02117498 -3.08385711 3.19264229 +H 12.02342220 10.12420680 9.99694740 0.57160264 -0.69393977 -0.46721082 +H 10.55074200 10.06475140 10.79655900 -4.99405414 -3.56894524 1.64849940 +H 10.18006080 12.47401820 10.34466220 -0.36063959 0.73654662 0.46955127 +H 11.73677920 12.57337200 9.61044480 3.44713783 2.33533499 -0.68186921 +H 10.47970840 11.64530700 8.92376000 -0.62583166 -0.36763370 -1.94985006 +N 9.83704420 8.65270220 8.25320460 -1.40906916 5.12204969 1.97420084 +N 12.05964700 11.03673900 11.86395060 -10.49756856 -11.38317784 -3.09332005 +O 12.74214880 11.88240980 11.87853040 10.80663175 13.39223196 -0.03362318 +O 11.78670880 10.28818960 12.76423360 -0.72235318 -2.67093368 3.61364618 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=5.0 energy=-121.97525339 stress="-8.019312498508779e-05 0.0005417885511065373 -0.00012724132742506687 0.0005417885511065373 -0.0018683024150641758 -0.0010461664389804083 -0.00012724132742506687 -0.0010461664389804083 -0.0031562563604722897" free_energy=-121.97525339 pbc="T T T" +C 7.56486380 8.37748260 8.60995260 -1.98926731 3.63149453 -6.59124141 +C 8.69643160 9.36395660 8.16543200 0.38887495 -1.86295811 0.53725446 +C 6.18772420 9.16670660 8.64995940 3.55809246 -3.14989005 2.31555147 +C 10.70576580 11.02915460 10.79875000 2.62957146 -7.43633841 1.04367591 +C 9.87266440 10.09284000 11.75330040 0.22156263 0.25016390 -3.91631871 +H 7.45693740 7.63377880 7.78541160 0.20401069 -0.06117290 0.52255730 +H 7.77883020 7.93972280 9.45634340 1.11427049 -2.42403677 4.78758539 +H 8.67705160 10.19610760 8.85522320 0.41916465 0.52931784 0.56395717 +H 8.49859400 9.79800160 7.21241940 -0.45392863 0.32440022 -1.10452364 +H 6.26178620 9.86926260 9.39343580 0.12815992 2.21209666 2.01978038 +H 5.92132280 9.59630800 7.80137520 -0.95076843 1.98232326 -4.26306685 +H 5.44403280 8.51630580 8.94831480 -1.95128058 -1.66008090 0.63783936 +H 10.13832460 8.21977740 7.39958120 1.26554386 -7.18178828 -9.82043626 +H 10.16643000 8.25939440 8.89457640 0.97632474 -2.20169821 3.39542462 +H 10.31896240 11.90616400 10.67295260 -2.37815564 5.46445550 -0.73531387 +H 10.96007000 10.48139040 9.87348380 -0.41492823 0.35366296 -0.05371812 +H 10.30900900 9.12384800 11.84687920 0.67228283 -0.87275149 0.08167861 +H 9.75367980 10.52829760 12.66107660 -0.47920643 1.42058936 3.01174688 +H 8.90833780 9.94874880 11.26024240 -0.35306533 0.00651361 0.10657145 +N 10.04357140 8.72492860 8.08321680 -2.72270944 9.88023857 7.02261647 +N 12.05931180 11.18907020 11.47545760 -2.30354673 -2.16822702 -4.68144122 +O 12.07663340 11.88648140 12.38815080 -0.32439177 5.42173112 7.20225206 +O 13.02672240 10.63225540 11.04709580 2.74338984 -2.45804541 -2.08243145 +23 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_nitroethane perturbation=5.0 energy=-122.81292663 stress="-0.0004751440572262781 0.0005625761843597114 2.4601363849835054e-05 0.0005625761843597114 -0.002450982157035355 0.001059729356899626 2.4601363849835054e-05 0.001059729356899626 -0.0019962491952997046" free_energy=-122.81292663 pbc="T T T" +C 7.60862400 8.52592260 8.78340940 1.01910890 1.94554650 -2.67056604 +C 8.79641320 9.56416760 8.63511040 1.22954135 -4.74704544 5.21497574 +C 6.27510920 9.25222640 8.77525360 2.09458783 -1.46035340 3.41386819 +C 10.90223900 11.25274740 11.83373320 0.50399608 4.00214416 -2.41745145 +C 10.71025420 10.08178180 12.55983880 1.97905268 -2.45848410 0.84793641 +H 7.69472640 7.85624960 7.91817940 -0.14745794 -0.14722745 -0.31158706 +H 7.77415980 7.89783780 9.60222680 0.15647076 -0.89108057 1.85734016 +H 8.76366140 10.16015800 9.57146720 0.12955506 0.19996501 -0.34010504 +H 8.67965220 10.14938820 7.85563080 -0.60618956 3.04231608 -4.10943086 +H 6.22634240 9.85026940 9.68058120 -0.09569553 0.66735953 0.25447402 +H 6.11705240 9.80671600 7.95336860 -0.56327446 2.14541169 -3.13444118 +H 5.53650020 8.53952640 8.90587960 -2.06035044 -1.55647065 0.00116275 +H 10.28724800 8.41131500 7.80248980 0.48478705 -2.24964767 -3.45191051 +H 10.33472460 8.35963040 9.37860800 0.22808722 -0.98296021 1.36160378 +H 11.29764680 12.10500480 12.36745320 0.28655256 0.42404078 0.78688977 +H 10.05304500 11.68418880 11.33037960 -0.96773210 0.00492325 -0.22304161 +H 10.32054100 9.30536500 11.98331700 -0.73427710 -1.62021474 -1.26379249 +H 11.63172780 9.71081700 13.01049900 0.29148676 -0.09910516 0.09821126 +H 10.04783720 10.23433820 13.31886080 -2.09158959 0.55606451 2.47731760 +N 10.17231400 8.92187080 8.58789780 -1.86242540 4.05459727 1.98321676 +N 11.89995140 11.19587640 10.67945380 -3.59947959 -0.46937659 4.15027883 +O 12.61050260 10.28704780 10.65950540 5.11814820 -7.08816640 0.49645904 +O 11.91901540 12.03545720 9.88901160 -0.79290273 6.72776361 -5.02140808 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=5.0 energy=-134.42516353 stress="-0.0005020483943888542 0.0002053217078125523 -0.0007862071220156954 0.0002053217078125523 -0.002336499042240924 0.000501892057068269 -0.0007862071220156954 0.000501892057068269 -0.0024967993341474177" free_energy=-134.42516353 pbc="T T T" +C 9.38226600 9.47813000 12.49011020 -1.72574931 2.99857910 -0.12006846 +C 10.50625440 10.50448200 12.48824920 0.46939271 -6.34844219 -9.72579556 +C 7.96410560 10.16278360 12.49523400 1.30731445 -3.06599039 2.90666440 +C 10.01428240 9.39989460 7.09314740 1.57490894 4.95275316 -2.00036266 +C 10.09660180 10.63994220 8.05030420 -1.42286245 -5.05239920 2.30028650 +C 11.10608920 9.57273560 5.95209540 -6.59451031 1.27816332 -0.21555163 +H 9.40161660 8.82227500 11.68771840 0.45381468 -1.21585099 -2.24182369 +H 9.46854200 8.84672180 13.29513900 0.16874738 -1.60064336 2.58268730 +H 10.51468600 11.01529460 13.24803380 0.29423655 5.49012827 8.36605430 +H 10.30125320 11.13667500 11.60809020 0.14328416 0.31665847 0.16318124 +H 7.88960900 10.72733900 13.40642720 -0.15844480 0.76944619 0.62737035 +H 7.82518420 10.75324920 11.68817500 -0.50162158 2.08122123 -2.86514866 +H 7.17331240 9.40240740 12.58441760 -0.03117390 -0.02655840 -0.27301220 +H 11.88626480 9.44694040 11.37197120 -0.04119703 -1.37856972 -3.11825745 +H 12.04627120 9.23303140 12.88765260 0.96577449 -2.80981834 3.02602025 +H 10.14218140 8.52921360 7.57662420 0.57700500 -3.28438800 2.09832547 +H 9.03759700 9.42588780 6.68175460 -1.26999195 -0.19420647 -0.81645534 +H 10.03155100 11.52318960 7.56670460 -0.58678832 3.10550434 -1.72640312 +H 11.03193920 10.58900200 8.51810520 1.94869689 0.16272851 0.77695363 +H 10.87845520 10.48694760 5.38302600 0.22823548 0.19887041 0.18683067 +H 12.01486440 9.56994480 6.29240760 5.44441591 0.02234351 2.05715965 +H 10.93451880 8.81211940 5.27373720 0.01546713 -1.99705215 -1.68165206 +H 9.12585300 9.79741320 9.61883000 0.60473035 -10.47711919 5.94865702 +H 8.19795540 10.66073760 8.77550140 -0.82052429 0.08848708 0.00740657 +N 11.84421600 9.87324580 12.22478020 -1.34730843 4.77144620 0.70094604 +N 9.10771560 10.53518600 9.18282680 0.30414824 11.21470860 -6.96401254 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=5.0 energy=-135.45648574 stress="-0.0012622196353047669 -4.28298098406505e-05 0.0003297588375345241 -4.28298098406505e-05 -0.0008791015994832822 0.000166350355222959 0.0003297588375345241 0.000166350355222959 -0.002368173920866141" free_energy=-135.45648574 pbc="T T T" +C 9.28638540 9.57176640 12.24774000 -0.95810636 2.97824944 -2.75057198 +C 10.44593900 10.55848260 12.13444120 0.57891621 -1.17459696 -0.38937592 +C 7.90220360 10.30380320 12.08540400 3.05487182 -2.03280051 6.40156679 +C 9.63751200 9.27795540 7.72315300 6.41994037 -1.07423505 1.03877514 +C 10.45819800 10.55962260 8.17345600 0.91677704 -2.03131308 -7.02173032 +C 10.16091840 7.98891820 8.47231280 0.68116262 5.43319808 0.56548130 +H 9.35871960 8.88165760 11.44025700 0.18369523 -0.94835488 -0.99142099 +H 9.36056920 9.03567780 13.10751920 0.01892807 -1.64965165 2.94250907 +H 10.46598140 11.18453080 12.98661640 -0.03743113 0.95207765 1.32901791 +H 10.30005380 11.22615940 11.29848240 -0.13282759 0.36579657 -0.63931928 +H 7.78169960 10.97409960 12.96009160 -0.02771227 0.15491658 -0.30463528 +H 7.82539160 10.79953820 11.26397540 -0.40463671 3.22875267 -5.45596099 +H 7.15821480 9.60306180 12.19134720 -2.14450091 -1.83297563 0.01318207 +H 11.84276520 9.44425760 11.15336100 0.14320392 -0.43149562 -0.80242432 +H 11.97600700 9.37204120 12.70780880 0.86411961 -2.73876437 3.42048840 +H 8.68460600 9.41725960 7.88692480 -5.41208110 0.76349158 0.94447347 +H 9.80887300 9.10170560 6.68584340 0.08137494 0.10261769 -1.24832751 +H 11.54158840 10.36698720 7.95249400 -0.50473807 -0.10452907 0.48669403 +H 10.33981420 10.74164660 9.12571280 -0.68874679 1.12883677 5.30381737 +H 11.18821120 7.85556060 8.32126860 1.89652380 -0.22242545 -0.57688249 +H 10.06555640 8.16000520 9.51816780 -0.30993985 0.00153820 1.33580431 +H 9.67548200 7.18015920 8.21611100 -2.74424670 -4.47270455 -1.41344750 +H 9.23336560 11.95342160 7.45942840 -5.07247378 1.45474536 0.78519443 +H 10.26444800 11.62663700 6.40935340 0.78614227 -0.62906226 -2.45703472 +N 11.79449480 9.97117940 12.00542360 -1.14975661 3.14641537 -2.73757415 +N 10.13148080 11.73400540 7.36270060 3.96154197 -0.36772686 2.22170117 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=5.0 energy=-135.80604134 stress="-0.0007663186967407782 -0.0001618433427586313 6.036128523190594e-05 -0.0001618433427586313 -0.0014502415525448169 0.000593165864276229 6.036128523190594e-05 0.000593165864276229 -0.0014940656285477112" free_energy=-135.80604134 pbc="T T T" +C 9.23784380 9.48441540 12.42204120 -0.96067803 3.90227080 -0.43870459 +C 10.35884820 10.56775220 12.65053080 1.67825480 -9.41693573 4.56513988 +C 7.81002480 10.12082520 12.47062860 4.43603851 3.12882842 0.09112469 +C 10.17962620 10.35930300 6.79926160 -0.35799603 -3.28627158 0.24338298 +C 10.18081940 9.65137780 8.18339800 4.44953460 1.45430054 -2.46452445 +C 9.86611580 9.34025860 5.67740600 1.57461751 1.10044706 1.38875504 +H 9.39696420 9.03289720 11.48801840 0.27663653 -0.72846758 -1.68451363 +H 9.28089780 8.76329140 13.14114940 0.43188471 -2.23543818 2.30448348 +H 10.33682920 10.84335000 13.67216300 -0.30600254 0.71724112 1.40253594 +H 10.24187380 11.31439100 12.10164900 -0.73794502 6.62415813 -5.14276412 +H 7.67585960 10.67593060 13.39594720 -0.13030311 0.02274262 0.53091349 +H 7.77573180 10.89472300 11.69166980 -0.27042449 -0.00469787 -0.24279108 +H 7.08033760 9.46649780 12.34409740 -3.52603783 -3.14946390 -0.61523718 +H 11.77037400 9.69149960 11.51380660 0.36696910 -0.46265038 -0.93851733 +H 11.90634720 9.18412680 13.01548300 0.42898308 -3.76469819 2.82300393 +H 9.47426100 11.12293040 6.80776280 -1.63488742 1.69194495 0.01035722 +H 11.12141200 10.79864960 6.63076440 1.59579180 0.67441514 -0.21009564 +H 10.95560460 8.85958240 8.15825180 -0.25598411 -0.19317059 -0.21356231 +H 9.30278860 9.22231020 8.37441780 -3.94122451 -1.91916965 0.77770274 +H 10.61966420 8.57263700 5.64089000 0.52165074 -0.67534018 0.12046956 +H 8.92955680 8.90012360 5.79415860 -1.92319678 -0.90779880 0.28006475 +H 9.90727520 9.82618780 4.75359400 -0.09661152 0.88103227 -1.89727425 +H 9.88232320 11.19863520 9.43118320 -1.52398599 1.09914667 0.36833085 +H 11.41852160 11.04325820 9.13636340 -0.44423321 -0.85809477 -0.25014905 +N 11.73539460 9.93388260 12.48423420 -1.73384084 5.38065270 -2.67448130 +N 10.54078240 10.48840440 9.25179220 2.08299005 0.92501697 1.86635040 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=5.0 energy=-134.05023495 stress="-0.0010958084128848125 -0.0007017131228881805 -0.0007829635844852293 -0.0007017131228881805 -0.0012213238132403536 -0.0004687738856312739 -0.0007829635844852293 -0.0004687738856312739 -0.00450399265369183" free_energy=-134.05023495 pbc="T T T" +C 9.29087400 9.42853900 12.06020200 -0.40376046 5.09394371 7.12394593 +C 10.37031920 10.42693800 11.98874720 2.79554521 -0.12735727 -0.79838445 +C 7.96708020 10.10761520 12.23113140 -0.47644495 -0.87173460 0.96186466 +C 10.22488540 10.81825300 7.92458820 -8.15668179 -4.19506599 -4.44839385 +C 10.07876780 9.25242540 7.99733300 5.22282654 2.47599127 1.37033551 +C 8.79912080 11.46099480 8.13983760 5.00555944 1.59932483 2.05365009 +H 9.29923100 8.84739140 11.33234420 0.06197125 -5.37904424 -6.86551739 +H 9.48120080 8.87323100 12.95715600 0.10131437 -0.96926675 0.79780266 +H 10.44726660 11.13018080 12.78288440 -0.35464710 0.46337808 1.42562177 +H 10.25022600 11.07488180 11.16838660 -0.55124875 1.01826955 -1.66747395 +H 7.84489100 10.72734240 13.10547320 0.39641105 0.29710249 0.79210560 +H 7.73266300 10.73261240 11.44105680 -0.38376329 1.54301041 -2.13652302 +H 7.14786480 9.41296760 12.27387860 -0.60932248 -0.78210723 0.06945672 +H 11.80056500 9.30515500 11.11648640 0.15999182 -3.40456605 -4.11991233 +H 12.02316820 9.45461920 12.58810180 1.35004662 -2.13010554 3.78324378 +H 10.87979760 11.14245640 8.50649840 5.74821887 2.89263141 5.46989173 +H 10.48485640 11.02027220 6.93534180 0.82490789 0.59185886 -2.00956958 +H 9.39734160 8.89245160 7.38218160 -3.45668779 -1.48262584 -3.22787459 +H 9.76647080 9.02809320 8.97096320 -0.43559543 -0.71041183 1.87176581 +H 8.09000160 11.13950960 7.53343440 -3.22378616 -1.74665842 -3.17817014 +H 8.51086520 11.27883500 9.13324960 -0.66801416 -0.32002192 1.74515843 +H 8.89710980 12.53735560 8.04758200 -0.11224798 0.56290942 -0.11745014 +H 12.03534840 8.88102060 8.29916740 2.54356011 1.04093025 2.07363325 +H 11.62230100 8.62607820 6.89194640 3.35794187 1.32167416 -11.52699758 +N 11.78554720 9.92566620 11.80890160 -2.10216162 5.23494798 0.58755433 +N 11.37322440 8.53204760 7.70683100 -6.63393310 -2.01700673 9.97023672 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=5.0 energy=-134.58763056 stress="-0.0009360638150188143 -0.0007548905060143043 9.587726971280994e-05 -0.0007548905060143043 -0.001893236276588165 -0.00041059249739365566 9.587726971280994e-05 -0.00041059249739365566 -0.00288637334983137" free_energy=-134.58763056 pbc="T T T" +C 9.22397140 9.61140300 12.32028420 -0.39538293 3.19566911 1.59625404 +C 10.39854380 10.65247760 12.20985220 0.91840532 -6.74702211 8.17355344 +C 7.85954020 10.36315940 12.24193560 2.73829505 -4.68138247 -4.40085287 +C 9.90795500 9.51161240 8.40503740 4.47217132 1.46308244 0.69949022 +C 10.32865900 10.21535960 7.15513880 -1.96787134 -0.22162462 -1.98025062 +C 11.01710240 8.56604980 8.91516760 -3.77011922 1.81892992 1.46017515 +H 9.33321280 8.90205620 11.57780800 0.03745526 -1.71869212 -1.91933181 +H 9.26135660 9.09484380 13.27797380 0.29618840 -0.16257553 0.37829572 +H 10.28980580 11.31224520 13.03301220 -0.29166050 1.17707920 0.89790600 +H 10.36118440 11.12794960 11.40525860 0.08181009 4.06262335 -7.29333198 +H 7.71831720 11.01678140 12.92498520 -0.77537718 4.57142609 5.02609040 +H 7.80616180 10.82797620 11.29212640 -0.12222759 0.87748639 -1.33585282 +H 7.08632160 9.66134900 12.23745320 -1.63835567 -1.32996563 0.19847430 +H 11.87395400 9.36134740 11.68502480 0.50117175 -0.60670885 -0.32476688 +H 11.83706240 9.56909180 13.21765280 0.66637114 -5.13113518 9.58901786 +H 9.69909640 10.25582300 9.14045720 -0.28011619 0.78303746 1.00109950 +H 9.07780980 9.01210900 8.23924640 -4.38770476 -2.69929280 -0.81829135 +H 10.59013240 9.50069380 6.37440400 0.06960892 -0.54050086 -0.22309623 +H 11.21109900 10.75725980 7.28349700 1.67482669 1.30688460 0.46442371 +H 11.24287040 7.86659360 8.24550280 0.92899468 -3.15037946 -3.10428226 +H 11.85684300 9.08042540 9.13591960 3.09358187 1.97859686 0.76542046 +H 10.70566360 8.07464920 9.81040600 -0.38471327 -0.56714562 0.94801805 +H 9.15104520 11.83568040 7.13056040 -0.82801151 2.41049708 1.76594403 +H 8.51812820 10.67274900 6.30760720 -3.84412943 -2.23128181 -0.88654182 +N 11.74788260 9.98533080 12.46262840 -2.02880300 6.49076736 -10.59359097 +N 9.31642160 11.12692160 6.50148780 5.23559213 -0.34837281 -0.08397328 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=5.0 energy=-135.09602472 stress="-0.001013331413604909 0.00042108479879273997 0.0005717620130685657 0.00042108479879273997 -0.0018437420704123162 0.00017079105789433326 0.0005717620130685657 0.00017079105789433326 -0.0023267371596888053" free_energy=-135.09602472 pbc="T T T" +C 9.34760260 9.47769600 12.57140900 -1.18817632 4.29195681 1.88033198 +C 10.45967240 10.49759280 12.90556620 0.84193867 -3.98821420 2.35456237 +C 7.96195860 10.20392800 12.45234660 3.71855304 -1.50347989 -3.89517707 +C 10.01936480 9.64688180 8.07716260 3.08084607 2.08682950 -0.63962565 +C 10.00957200 10.28623080 6.65054760 0.22410539 -4.61146313 0.73023135 +C 10.64180240 10.61256300 9.15110980 -1.19385978 0.85651173 -6.37683698 +H 9.61133440 8.97701080 11.73900060 0.69269232 -1.73407698 -3.41700811 +H 9.27666400 8.77350680 13.32061840 -0.04919483 -1.81184194 2.11086037 +H 10.24165300 10.95606560 13.87659520 0.19955974 0.05133046 0.19648233 +H 10.46358920 11.22192000 12.22040380 -0.00920532 3.22264734 -2.96159464 +H 7.69963480 10.72666440 13.25395580 -1.08458486 2.30991947 3.68411868 +H 8.02183320 10.84293080 11.56508000 -0.07442751 0.47562449 -0.00853071 +H 7.26429100 9.49159120 12.19900880 -2.11665046 -1.80522809 -0.35374568 +H 12.07744520 9.55626120 12.14270300 2.47709040 -3.69951713 -8.66058597 +H 11.87204120 9.22455060 13.62110900 0.31934590 -1.83542850 1.76322074 +H 9.07177500 9.36375660 8.34773280 -2.71355378 -0.77842061 0.77030153 +H 10.64901880 8.77347000 8.04644320 0.33510234 -0.83629046 -0.10489602 +H 10.97644500 10.55938760 6.38058120 2.14104798 0.65696528 -0.42753477 +H 9.44593720 11.11572800 6.66597680 -2.35075336 3.30027392 -0.07634783 +H 11.60432240 10.93014620 8.84882360 1.46595855 0.23671689 -0.38449811 +H 10.05664500 11.48708240 9.17126100 -1.03149254 1.47780104 0.27866146 +H 10.66884520 10.21020860 10.02113860 0.21847959 -2.76205982 5.95833591 +H 8.58630320 9.10892100 5.78462820 -1.21380990 -0.28461040 0.11043377 +H 10.02315920 8.59531240 5.53457280 3.07097165 -4.40160278 -0.24621057 +N 11.84540420 9.89177340 12.92001400 -3.73223992 6.01638238 7.32552481 +N 9.52398860 9.37594900 5.58278960 -2.02774306 5.06927463 0.38952680 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=5.0 energy=-136.39611977 stress="-0.0007823493450891329 -0.0001530985453261209 0.0002893232893190898 -0.0001530985453261209 -0.000777813315848879 -0.00010829767938653471 0.0002893232893190898 -0.00010829767938653471 -0.002099118977482461" free_energy=-136.39611977 pbc="T T T" +C 9.26614740 9.51711000 12.23632280 -0.39785535 2.27096003 -0.94529050 +C 10.44209640 10.54297020 12.17665040 0.33868162 -3.69463595 -0.50010290 +C 7.88675200 10.28681040 12.21674180 1.67856240 -4.60609603 -1.90701016 +C 10.10132040 10.06637140 7.14127180 -1.71943043 0.16932680 -1.20552683 +C 10.25120300 9.77176320 8.60541020 1.67146032 1.30444573 -0.61311570 +C 9.35778720 11.38833620 6.78642000 0.90768344 -1.66436549 1.11408710 +H 9.36555800 8.84283940 11.37834080 -0.15792158 -0.05908370 -0.15770775 +H 9.34995060 8.93923080 13.11068660 0.13079873 -1.02707084 1.49650147 +H 10.45138700 11.12123120 13.03417420 0.15307391 1.35376921 2.10304051 +H 10.27242040 11.16536260 11.37406100 -0.50041033 1.76276162 -2.07693043 +H 7.76757780 10.91001120 12.98840920 -0.48839997 2.52967327 3.20919574 +H 7.82330640 10.77560480 11.30321820 -0.16024244 1.43725996 -1.91216469 +H 7.10558100 9.52978120 12.17459380 -0.50261349 -0.12346724 0.32418533 +H 11.73500080 9.33788700 11.23140080 -0.24858791 -2.99492988 -4.07619143 +H 11.99060120 9.40910600 12.72322740 1.16650491 -2.14753242 3.35845159 +H 11.04521460 10.08547960 6.66973240 1.64294664 0.10059659 -0.64612530 +H 9.56815140 9.24441700 6.61898500 -0.02091251 -0.07320523 0.24479209 +H 9.28749460 9.78204260 9.00416840 -1.90198065 -0.48300764 1.20839942 +H 10.72809940 10.65696900 9.05177620 0.23461002 0.08139518 0.20758868 +H 8.36450820 11.37894360 7.16215760 -1.27199284 -0.00453476 0.47353786 +H 9.87062120 12.20151020 7.22603820 0.68790069 1.27409299 0.72370058 +H 9.32506620 11.57492040 5.75247400 -0.04645367 0.06836705 -1.73250597 +H 11.84361920 8.57040840 8.57766560 5.51031867 -0.09448877 -2.56181729 +H 10.47338420 7.81021300 8.66864280 -0.44496717 -1.43503411 -0.32650224 +N 11.76873980 9.92107320 11.96006680 -1.03445350 5.28090723 1.08921295 +N 11.00738580 8.59293960 8.95501860 -5.22631953 0.77389638 3.10829788 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=5.0 energy=-134.80101027 stress="0.00021155697542930968 0.0005335707991876348 -5.426253814425901e-05 0.0005335707991876348 -0.001079168418483516 3.3766108740862236e-05 -5.426253814425901e-05 3.3766108740862236e-05 -0.0036557467160364646" free_energy=-134.80101027 pbc="T T T" +C 9.31071340 9.50311820 12.05677200 -0.96953792 2.26909882 1.25758853 +C 10.46282200 10.50057540 11.97708020 1.10589675 -4.26589462 -1.79722749 +C 7.92496120 10.22188320 11.96037060 0.68223158 -2.57554919 3.58782127 +C 10.38234680 10.72288040 7.82495340 2.89602892 -3.91822163 4.82412485 +C 9.86073020 9.24905080 8.05808720 -3.80407671 6.09376419 5.94795965 +C 11.91811880 10.78837800 8.15518200 -3.39665435 1.27255769 -11.14468683 +H 9.35178700 8.80946340 11.29757620 0.37666950 -1.76407292 -2.19604606 +H 9.39762140 8.92607880 12.96803960 -0.14206731 -0.22028949 0.70602775 +H 10.43474280 11.14324920 12.73742380 -0.20449018 2.83654749 3.41317282 +H 10.34020660 11.04910940 11.08944060 0.07753745 1.02211996 -1.58145378 +H 7.80655700 10.84512140 12.86099100 -0.07341422 0.27677160 -0.17056233 +H 7.82322860 10.78200540 11.11657860 -0.31894372 1.72253057 -2.65388282 +H 7.12029600 9.46198800 12.04318640 0.12059454 0.25705622 -0.29928580 +H 11.87681620 9.23404480 11.15806820 0.14608244 0.25299988 0.56257040 +H 11.99200360 9.39725540 12.73073900 1.22757708 -3.83590016 6.16901443 +H 10.14626740 10.99731580 6.92005220 -0.95684388 1.65818982 -5.35289826 +H 9.91534620 11.36945780 8.49331120 -1.30458905 1.24594245 1.45918473 +H 10.14556320 8.97462900 9.09792860 0.18810740 -0.10753791 -0.35850145 +H 10.27151060 8.64465840 7.44968940 2.79074113 -4.67578144 -4.71574018 +H 12.15380320 10.60717040 9.01945180 2.37357423 -1.96675703 9.59754497 +H 12.41137740 10.09417080 7.44152740 0.10913380 -0.08089222 0.42820981 +H 12.26817400 11.74411140 7.81507120 0.46559172 0.95617133 0.12787701 +H 8.07744220 9.38221520 7.15852000 -1.18778101 0.52677827 -2.74443216 +H 7.94169260 9.75168900 8.64364920 -1.69670692 2.86474799 3.06942312 +N 11.82598800 9.86678660 11.97737680 -2.04082986 4.00830771 -7.04403377 +N 8.36829440 9.16308960 8.05034500 3.53616858 -3.85268737 -1.09176842 +26 +Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3 name=cluster_propylamine_propylamine perturbation=5.0 energy=-135.78735703 stress="-0.0005115598176627695 0.00040669386978986434 0.00012365307134557833 0.00040669386978986434 -0.0015591285052909444 0.0001689453999552457 0.00012365307134557833 0.0001689453999552457 -0.0026083242295180547" free_energy=-135.78735703 pbc="T T T" +C 9.35369200 9.43452540 12.40988200 -0.46125556 5.65810386 -0.75337509 +C 10.45245060 10.48035480 12.84319100 1.34484969 -3.60945157 -5.41658072 +C 7.98042120 10.13634860 12.27527300 2.77009934 -0.25645050 -0.17297630 +C 10.57868460 10.59630740 7.64801940 -3.19533902 -0.36522194 2.38994232 +C 9.62256800 9.38843940 7.37945600 -0.90168883 5.30066780 -0.12431533 +C 10.78300080 10.77894600 9.15058320 -0.76867348 0.85514030 -1.24125148 +H 9.59373240 9.01913540 11.49863320 0.85280290 -1.00034137 -2.38454428 +H 9.32056360 8.71157840 13.07841600 -0.26091693 -3.69285733 3.49423207 +H 10.25309120 10.85302120 13.73074660 -0.84191645 1.83106613 4.68357747 +H 10.45121820 11.26838140 12.11600940 -0.23596246 0.91271389 -0.49796706 +H 7.71235240 10.61208960 13.15810500 -0.56582518 1.10459974 2.00788977 +H 7.99169680 10.85977420 11.49948660 0.13294559 0.98511704 -1.00581054 +H 7.25115480 9.45928040 12.05018060 -2.28906263 -2.11039553 -0.69886563 +H 12.06613560 9.63056500 11.93013580 1.25648542 -1.64174444 -5.52475166 +H 11.89543680 9.17767820 13.36774280 0.42055972 -2.49446161 2.12794068 +H 11.46158200 10.45360580 7.16139280 2.86455760 -0.52038650 -1.53378100 +H 10.11897460 11.49443840 7.26300280 -0.32816811 0.55927382 -0.46402600 +H 8.66892060 9.56970440 7.87854060 -0.24440335 0.11979986 0.50997286 +H 10.00736600 8.56643940 7.76213380 2.03342210 -4.22807939 2.08477881 +H 9.86238820 10.96796000 9.68681120 -0.62696078 0.12094266 0.11312368 +H 11.20807100 9.93105300 9.56843600 0.98684800 -2.06811638 0.98360860 +H 11.44143280 11.58316800 9.36076840 0.84806816 1.14034333 0.29152352 +H 10.14816740 9.01461440 5.44218660 -0.04538627 -0.29917272 0.50554538 +H 8.89566000 9.94704140 5.55431040 -0.67666013 0.76201304 0.13508283 +N 11.83634460 9.92541700 12.77097840 -2.12746348 4.32277278 4.16383834 +N 9.32886740 9.18626600 6.04778660 0.05904414 -1.38587499 -3.67281126